Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 105 105 514 (6D, 7F) 6-31G(d,p) 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] C1[X(C19H18N3O5S)] RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Int=UltraFine Freq Test 382.2853999999997 -1 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6788,1.4919,.3527;1.7832,-2.7264,-.8387;5.927,-.3228,.5727;4.9512,.9267,-1.0651;-1.2134,-2.4582,-1.4958;-4.284,-1.712,1.2969;2.772,-.5847,-.8205;-.4168,-.4137,-.7885;-4.235,-.3278,1.1841;1.9302,.5509,-1.1996;2.7935,.3961,1.3632;3.5919,-.471,.3639;.8348,-.4678,-1.5559;1.8275,-1.5381,-1.0621;3.6715,1.2696,2.2651;1.8931,-.4839,2.2465;4.8677,.1332,-.1393;-1.3677,-1.4413,-.8201;-2.5547,-1.2551,.0251;-3.1763,-.0816,.4073;-3.2605,-2.2557,.5899;-2.8196,1.2728,.074;-3.1673,-3.722,.6045;-3.3531,1.8711,-1.0653;-1.9419,1.98,.8925;-3.0073,3.1834,-1.3877;-1.596,3.2924,.5701;-2.1287,3.8941,-.5699;-.6372,.3791,-.2029;2.1985,1.1956,-2.0365;3.8312,-1.4195,.8448;.3341,-.4693,-2.5241;3.4508,1.0501,3.3097;4.7218,1.0592,2.0636;3.4665,2.321,2.0636;2.1025,-.2793,3.2964;.8473,-.2616,2.0345;2.0914,-1.5345,2.0345;-3.1449,-4.0744,1.6357;-4.0321,-4.1461,.0943;-2.2557,-4.0332,.0943;-4.0394,1.3138,-1.7029;-1.5269,1.5077,1.7829;-3.4236,3.6535,-2.2786;-.9094,3.8478,1.209;-1.8584,4.9196,-.8217; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) In 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 10 11 14 17 17 18 9 21 10 12 14 13 18 29 20 13 30 12 15 16 17 31 14 32 33 34 35 36 37 38 19 20 21 22 23 24 25 39 40 41 26 42 27 43 28 44 28 45 46 1.8326 1.8613 1.2099 1.3554 1.2222 1.2306 1.3897 1.3576 1.4635 1.445 1.3636 1.4691 1.4004 1.01 1.336 1.5377 1.09 1.5453 1.5321 1.538 1.4986 1.09 1.541 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.469 1.3819 1.3485 1.4397 1.4693 1.3931 1.393 1.09 1.09 1.09 1.3949 1.09 1.395 1.09 1.3949 1.09 1.3948 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 10 9 10 10 12 13 13 18 6 1 1 1 7 7 13 1 1 1 12 12 15 7 7 7 11 11 17 8 8 8 10 10 14 2 2 7 11 11 11 33 33 34 11 11 11 36 36 37 3 3 4 5 5 8 18 18 20 9 9 19 6 6 19 20 20 24 21 21 21 39 39 40 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 1 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 21 12 14 14 18 29 29 20 7 13 30 13 30 30 12 15 16 15 16 16 11 17 31 17 31 31 10 14 32 14 32 32 7 13 13 33 34 35 34 35 35 36 37 38 37 38 38 4 12 12 8 19 19 20 21 21 19 22 22 19 23 23 24 25 25 39 40 41 40 41 41 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 94.3247 109.2728 118.5307 95.6365 126.3886 122.6609 121.177 116.1622 104.9928 104.9467 116.022 112.3628 87.4621 121.0796 112.9095 106.7797 109.0952 107.3405 113.8604 110.66 108.8829 106.3227 103.8597 114.6895 115.5152 108.4453 108.1839 117.4807 114.0159 94.1678 85.8127 122.2729 125.4207 132.7908 135.8641 90.9948 109.4712 109.4714 109.4715 109.4711 109.4712 109.4709 109.4712 109.4711 109.4711 109.4714 109.4709 109.4715 124.2614 110.6905 125.048 122.2485 121.4635 116.2742 129.0679 124.7405 106.1917 111.1482 120.2855 128.5663 108.3945 116.2516 135.3539 119.9005 119.847 120.2525 109.4711 109.471 109.4709 109.4716 109.4715 109.4712 119.878 119.9967 120.1252 119.872 119.9934 120.1346 119.9981 119.9987 120.0032 120.0033 120.0056 119.9911 119.996 120.0073 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 11 11 11 10 10 10 21 9 9 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 29 29 29 13 13 29 29 6 6 1 1 1 7 7 7 30 30 30 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 7 7 11 11 31 31 8 8 10 10 32 32 5 5 8 8 18 18 21 21 18 18 20 20 9 9 19 19 6 6 6 19 19 19 20 20 25 25 20 20 24 24 22 22 42 42 22 22 43 43 24 24 44 44 25 25 45 45 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 10 10 10 11 11 11 9 21 21 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 20 20 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 7 13 30 12 15 16 20 19 23 1 13 30 1 13 30 11 17 31 11 17 31 2 13 2 13 10 14 32 10 14 32 5 19 5 19 19 22 8 14 32 8 14 32 8 14 32 7 17 31 7 17 31 7 17 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 4 3 4 3 4 2 7 2 7 2 7 20 21 20 21 9 22 9 22 6 23 6 23 24 25 24 25 39 40 41 39 40 41 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 46 3.7473 98.2971 -129.692 13.439 136.908 -105.2601 0.0077 -0.009 -179.988 -23.2229 -139.4987 105.1446 113.848 -2.4278 -117.7845 33.9637 -88.35 153.7978 -88.6871 148.9992 31.1469 -171.4139 2.4205 -39.4289 134.4055 -166.419 -68.2757 63.6876 13.5814 111.7247 -116.312 -0.0039 178.662 179.9958 -1.3383 -0.0038 179.9849 11.6919 -103.2627 126.8655 117.098 2.1434 -127.7284 -120.0648 124.9806 -4.8912 -26.8712 87.7337 -150.6846 -147.3347 -32.7299 88.8519 89.6417 -155.7534 -34.1717 117.297 -122.703 -2.7031 -123.5479 -3.5479 116.452 0.4406 120.4407 -119.5594 -118.4052 1.5949 121.5952 125.4295 -114.5704 5.4299 -0.4353 119.5648 -120.4349 -147.1408 32.7345 96.8496 -83.2751 -24.8725 155.0028 52.9139 -120.5872 171.2025 -2.2986 -61.5753 124.9235 -151.3247 28.6689 29.9981 -150.0083 179.9929 0.0055 -0.0015 -179.989 -179.9884 -0.0151 0.0064 179.9797 -89.9844 90.0176 90.0021 -89.9959 -54.1546 65.8457 -174.1547 125.8737 -114.1261 5.8736 179.9931 -0.007 -0.0089 179.9911 -179.9952 0.005 0.0068 -179.993 0.0039 -179.996 -179.996 0.0041 0.0002 -179.9998 -180.0 0.0001 0.003 -179.9974 -179.997 0.0025 -0.0051 179.9954 179.9949 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 514 A 514 A 934 514 2893.8531544583 46 1.00e+00 60 F Berny optimization. local minimum Step number 137 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00243 0.00299 0.00339 0.00407 0.00415 0.00690 0.00715 0.01036 0.01240 0.01479 0.01857 0.01967 0.02014 0.02043 0.02153 0.02156 0.02157 0.02158 0.02166 0.02169 0.02184 0.02220 0.02380 0.02969 0.03452 0.03810 0.04037 0.04349 0.04437 0.04872 0.04962 0.05134 0.05364 0.05536 0.05551 0.05613 0.05706 0.05877 0.06493 0.06672 0.07285 0.07573 0.07615 0.07651 0.08226 0.08863 0.09777 0.11128 0.12456 0.15283 0.15737 0.15769 0.15935 0.15951 0.15976 0.15990 0.16000 0.16000 0.16002 0.16018 0.16034 0.16054 0.16167 0.16386 0.16931 0.17858 0.18970 0.21625 0.21993 0.22015 0.22437 0.22585 0.22967 0.23450 0.23767 0.24597 0.24730 0.24953 0.25067 0.25548 0.25613 0.25946 0.26647 0.26929 0.28491 0.29528 0.30296 0.30713 0.31872 0.32017 0.34695 0.34734 0.34782 0.34791 0.34802 0.34811 0.34813 0.34814 0.34815 0.34816 0.34825 0.34853 0.34861 0.34874 0.34906 0.34995 0.35039 0.35525 0.36094 0.36186 0.38297 0.40211 0.41801 0.42344 0.42658 0.44030 0.45637 0.46034 0.46446 0.46516 0.46711 0.46754 0.47512 0.50114 0.52907 0.53115 0.57715 0.60850 0.89293 0.91058 0.99990 -1.23113117e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.49895 3.58506 2.29454 2.37363 2.37765 2.33430 2.65416 2.54055 2.76061 2.75541 2.61181 2.70908 2.57681 1.91427 2.48969 2.95155 2.05504 2.98348 2.89712 2.90479 2.95472 2.06489 2.95267 2.06324 2.06784 2.06742 2.06218 2.07233 2.06739 2.06508 2.80954 2.72201 2.59658 2.79680 2.80859 2.65342 2.65296 2.06748 2.06942 2.05734 2.63533 2.05048 2.63494 2.05011 2.64031 2.05137 2.63966 2.05153 2.05169 1.64287 1.91568 2.04479 1.65006 2.27516 2.12466 2.04830 2.10418 1.84583 1.82850 2.07490 1.91425 1.54515 2.01066 2.05045 1.83490 1.89257 1.90520 1.97872 1.92825 1.92096 1.84275 1.95007 1.88939 1.98373 1.89620 1.89874 2.06324 2.06058 1.90029 1.46471 1.98072 1.96509 2.31330 2.37435 1.59511 1.93069 1.91128 1.94318 1.89106 1.89698 1.88945 1.91287 1.93759 1.95311 1.88444 1.88580 1.88799 2.24769 2.00494 2.03019 2.13258 2.12312 2.02721 2.30579 2.16235 1.81369 1.93996 2.06702 2.27558 1.90944 2.03880 2.33471 2.10849 2.09142 2.08237 1.92794 1.92383 1.91185 1.88084 1.92155 1.89741 2.09792 2.09292 2.09219 2.09916 2.08274 2.10126 2.09779 2.08819 2.09719 2.09696 2.08915 2.09707 2.09215 2.09512 2.09592 0.14137 1.82754 -2.02614 0.21877 2.34033 -1.85003 -0.01750 0.01791 3.13961 -0.54007 -2.62632 1.56464 1.91085 -0.17539 -2.26761 0.72230 -1.44242 2.75032 -1.43411 2.68435 0.59390 -2.93792 0.17532 -0.63511 2.47813 2.78929 -1.77268 0.49573 -0.46969 1.25153 -2.76325 -0.00292 3.11389 -3.02342 0.09339 0.01050 3.11818 0.37504 -1.69613 2.63192 2.22653 0.15536 -1.79978 -2.00019 2.21182 0.25668 -0.51974 1.62366 -2.54311 -2.58409 -0.44070 1.67572 1.53349 -2.60630 -0.48988 1.13118 -3.06895 -0.98007 -3.12134 -1.03828 1.05059 -0.95178 1.13129 -3.06303 -3.07875 -0.99858 1.11276 1.19492 -3.00809 -0.89675 -1.00351 1.07666 -3.09519 -2.58922 0.57836 1.61071 -1.50489 -0.50429 2.66330 0.87345 -2.23805 2.94721 -0.16428 -1.36477 1.80692 -2.65087 0.55622 0.51536 -2.56075 -3.08579 0.09495 -0.00020 -3.10264 3.08068 -0.03632 -0.01087 -3.12787 -2.32216 0.77353 0.77791 -2.40959 -0.93978 1.13687 -3.05929 2.17583 -2.03072 0.05631 3.09589 -0.02663 -0.00003 -3.12255 -3.09978 0.04788 -0.00340 -3.13893 0.00343 -3.13269 3.12596 -0.01016 0.00345 -3.13604 3.13891 -0.00057 -0.00340 3.13852 3.13269 -0.00857 -0.00003 3.14123 3.13944 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.49895 3.58506 2.29454 2.37363 2.37765 2.33430 2.65416 2.54055 2.76061 2.75541 2.61181 2.70908 2.57681 1.91427 2.48969 2.95155 2.05504 2.98348 2.89712 2.90479 2.95472 2.06489 2.95267 2.06324 2.06784 2.06742 2.06218 2.07233 2.06739 2.06508 2.80954 2.72201 2.59658 2.79680 2.80859 2.65342 2.65296 2.06748 2.06942 2.05734 2.63533 2.05048 2.63494 2.05011 2.64031 2.05137 2.63966 2.05153 2.05169 1.64287 1.91568 2.04479 1.65006 2.27516 2.12466 2.04830 2.10418 1.84583 1.82850 2.07490 1.91425 1.54515 2.01066 2.05045 1.83490 1.89257 1.90520 1.97872 1.92825 1.92096 1.84275 1.95007 1.88939 1.98373 1.89620 1.89874 2.06324 2.06058 1.90029 1.46471 1.98072 1.96509 2.31330 2.37435 1.59511 1.93069 1.91128 1.94318 1.89106 1.89698 1.88945 1.91287 1.93759 1.95311 1.88444 1.88580 1.88799 2.24769 2.00494 2.03019 2.13258 2.12312 2.02721 2.30579 2.16235 1.81369 1.93996 2.06702 2.27558 1.90944 2.03880 2.33471 2.10849 2.09142 2.08237 1.92794 1.92383 1.91185 1.88084 1.92155 1.89741 2.09792 2.09292 2.09219 2.09916 2.08274 2.10126 2.09779 2.08819 2.09719 2.09696 2.08915 2.09707 2.09215 2.09512 2.09592 0.14137 1.82754 -2.02614 0.21877 2.34033 -1.85003 -0.01750 0.01791 3.13961 -0.54008 -2.62632 1.56464 1.91085 -0.17539 -2.26762 0.72230 -1.44242 2.75032 -1.43411 2.68435 0.59390 -2.93792 0.17532 -0.63511 2.47813 2.78928 -1.77269 0.49572 -0.46970 1.25152 -2.76326 -0.00292 3.11390 -3.02342 0.09339 0.01050 3.11818 0.37505 -1.69612 2.63192 2.22653 0.15536 -1.79978 -2.00019 2.21182 0.25668 -0.51974 1.62366 -2.54311 -2.58409 -0.44070 1.67572 1.53349 -2.60630 -0.48988 1.13118 -3.06894 -0.98007 -3.12134 -1.03828 1.05059 -0.95178 1.13129 -3.06303 -3.07875 -0.99858 1.11276 1.19492 -3.00809 -0.89675 -1.00351 1.07666 -3.09519 -2.58923 0.57836 1.61071 -1.50489 -0.50429 2.66330 0.87345 -2.23805 2.94721 -0.16428 -1.36477 1.80692 -2.65086 0.55622 0.51537 -2.56074 -3.08580 0.09495 -0.00020 -3.10264 3.08068 -0.03631 -0.01087 -3.12787 -2.32217 0.77351 0.77790 -2.40960 -0.93978 1.13686 -3.05930 2.17582 -2.03072 0.05630 3.09589 -0.02663 -0.00003 -3.12255 -3.09978 0.04788 -0.00340 -3.13893 0.00343 -3.13269 3.12596 -0.01016 0.00345 -3.13604 3.13891 -0.00057 -0.00340 3.13852 3.13269 -0.00857 -0.00003 3.14123 3.13944 -0.00248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000093 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.727907e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 10 11 14 17 17 18 9 21 10 12 14 13 18 29 20 13 30 12 15 16 17 31 14 32 33 34 35 36 37 38 19 20 21 22 23 24 25 39 40 41 26 42 27 43 28 44 28 45 46 1.8516 1.8971 1.2142 1.2561 1.2582 1.2353 1.4045 1.3444 1.4609 1.4581 1.3821 1.4336 1.3636 1.013 1.3175 1.5619 1.0875 1.5788 1.5331 1.5371 1.5636 1.0927 1.5625 1.0918 1.0943 1.094 1.0913 1.0966 1.094 1.0928 1.4867 1.4404 1.374 1.48 1.4862 1.4041 1.4039 1.0941 1.0951 1.0887 1.3946 1.0851 1.3944 1.0849 1.3972 1.0855 1.3968 1.0856 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 10 9 10 10 12 13 13 18 6 1 1 1 7 7 13 1 1 1 12 12 15 7 7 7 11 11 17 8 8 8 10 10 14 2 2 7 11 11 11 33 33 34 11 11 11 36 36 37 3 3 4 5 5 8 18 18 20 9 9 19 6 6 19 20 20 24 21 21 21 39 39 40 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 1 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 21 12 14 14 18 29 29 20 7 13 30 13 30 30 12 15 16 15 16 16 11 17 31 17 31 31 10 14 32 14 32 32 7 13 13 33 34 35 34 35 35 36 37 38 37 38 38 4 12 12 8 19 19 20 21 21 19 22 22 19 23 23 24 25 25 39 40 41 40 41 41 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 94.1298 109.7603 117.1578 94.5414 130.3569 121.7338 117.3589 120.5608 105.758 104.7655 118.8832 109.6782 88.5307 115.2025 117.4821 105.1321 108.4364 109.1598 113.3724 110.4807 110.0628 105.5817 111.7308 108.2542 113.6591 108.6441 108.79 118.2149 118.0624 108.8787 83.9218 113.4868 112.5912 132.5421 136.0402 91.3933 110.6202 109.5081 111.3359 108.3496 108.6887 108.2576 109.5995 111.0157 111.9048 107.9705 108.0484 108.1737 128.7834 114.8748 116.3216 122.188 121.6458 116.1506 132.1121 123.8933 103.9167 111.1516 118.4317 130.3813 109.4031 116.8145 133.7692 120.8076 119.8297 119.311 110.4628 110.2272 109.5412 107.7645 110.0965 108.7135 120.2022 119.9152 119.8736 120.2733 119.3324 120.3934 120.1945 119.6447 120.16 120.1472 119.6996 120.1531 119.8713 120.0415 120.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 11 11 11 10 10 10 21 9 9 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 29 29 29 13 13 29 29 6 6 1 1 1 7 7 7 30 30 30 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 7 7 11 11 31 31 8 8 10 10 32 32 5 5 8 8 18 18 21 21 18 18 20 20 9 9 19 19 6 6 6 19 19 19 20 20 25 25 20 20 24 24 22 22 42 42 22 22 43 43 24 24 44 44 25 25 45 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 10 10 10 11 11 11 9 21 21 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 20 20 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 7 13 30 12 15 16 20 19 23 1 13 30 1 13 30 11 17 31 11 17 31 2 13 2 13 10 14 32 10 14 32 5 19 5 19 19 22 8 14 32 8 14 32 8 14 32 7 17 31 7 17 31 7 17 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 4 3 4 3 4 2 7 2 7 2 7 20 21 20 21 9 22 9 22 6 23 6 23 24 25 24 25 39 40 41 39 40 41 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 8.0999 104.7101 -116.0895 12.5348 134.0911 -105.9987 -1.0024 1.0263 179.8861 -30.944 -150.477 89.6475 109.4838 -10.0492 -129.9247 41.385 -82.6447 157.5815 -82.1684 153.8019 34.0281 -168.3305 10.045 -36.3892 141.9864 159.8146 -101.5668 28.4031 -26.9112 71.7074 -158.3227 -0.1676 178.4129 -173.2294 5.3511 0.6016 178.6587 21.4883 -97.1809 150.7978 127.5706 8.9014 -103.1199 -114.6027 126.7281 14.7068 -29.7788 93.0287 -145.7094 -148.0577 -25.2502 96.0118 87.8627 -149.3298 -28.0679 64.8116 -175.8376 -56.1541 -178.8396 -59.4889 60.1946 -54.5328 64.818 -175.4985 -176.3995 -57.2142 63.7565 68.4641 -172.3506 -51.3799 -57.4971 61.6882 -177.3411 -148.3516 33.1377 92.2869 -86.2238 -28.8936 152.5958 50.045 -128.2307 168.863 -9.4128 -78.1954 103.5289 -151.8834 31.8688 29.5278 -146.72 -176.803 5.4402 -0.0112 -177.768 176.5101 -2.0808 -0.6231 -179.214 -133.0499 44.3199 44.5711 -138.0592 -53.8451 65.1378 -175.2847 124.6656 -116.3515 3.2261 177.3813 -1.5259 -0.0019 -178.9091 -177.6041 2.7431 -0.1949 -179.8476 0.1967 -179.4899 179.1044 -0.5822 0.1975 -179.6817 179.8465 -0.0326 -0.1951 179.8239 179.4899 -0.4911 -0.002 179.979 179.8766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6788,1.4919,.3527;1.7832,-2.7264,-.8387;5.927,-.3228,.5727;4.9512,.9267,-1.0651;-1.2134,-2.4582,-1.4958;-4.284,-1.712,1.2969;2.772,-.5847,-.8205;-.4168,-.4137,-.7885;-4.235,-.3278,1.1841;1.9302,.5509,-1.1996;2.7935,.3961,1.3632;3.5919,-.471,.3639;.8348,-.4678,-1.5559;1.8275,-1.5381,-1.0621;3.6715,1.2696,2.2651;1.8931,-.4839,2.2465;4.8677,.1332,-.1393;-1.3677,-1.4413,-.8201;-2.5547,-1.2551,.0251;-3.1763,-.0816,.4073;-3.2605,-2.2557,.5899;-2.8196,1.2728,.074;-3.1673,-3.722,.6045;-3.3531,1.8711,-1.0653;-1.9419,1.98,.8925;-3.0073,3.1834,-1.3877;-1.596,3.2924,.5701;-2.1287,3.8941,-.5699;-.6372,.3791,-.2029;2.1985,1.1956,-2.0365;3.8312,-1.4195,.8448;.3341,-.4693,-2.5241;3.4508,1.0501,3.3097;4.7218,1.0592,2.0636;3.4665,2.321,2.0636;2.1025,-.2793,3.2964;.8473,-.2616,2.0345;2.0914,-1.5345,2.0345;-3.1449,-4.0744,1.6357;-4.0321,-4.1461,.0943;-2.2557,-4.0332,.0943;-4.0394,1.3138,-1.7029;-1.5269,1.5077,1.7829;-3.4236,3.6535,-2.2786;-.9094,3.8478,1.209;-1.8584,4.9196,-.8217; 0.000000 4.384562 0.000000 4.624796 4.994039 0.000000 3.610846 4.840725 2.279435 0.000000 5.233074 3.079500 7.734594 7.045945 0.000000 6.834579 6.511583 10.330482 9.890940 4.217176 0.000000 2.623691 2.359012 3.458847 2.663282 4.455272 7.452605 0.000000 3.053717 3.192350 6.488831 5.539730 2.305390 4.581453 3.193542 0.000000 6.243041 6.787027 10.180377 9.540385 4.566239 1.389653 7.292631 4.298509 0.000000 1.832571 3.300387 4.458566 3.047254 4.361724 7.068912 1.463534 2.570577 6.668120 0.000000 1.861302 3.952098 3.310669 3.291481 5.690005 7.385085 2.393946 3.948622 7.067950 2.708725 0.000000 2.740995 3.131209 2.349096 2.417292 5.522532 8.027476 1.444980 4.171449 7.871061 2.500012 1.545285 0.000000 2.862781 2.552472 5.521093 4.373816 2.856646 5.990711 2.075385 1.469126 5.764553 1.537726 3.619941 3.359649 0.000000 3.347338 1.209928 4.577710 3.979039 3.206517 6.553286 1.363606 2.525077 6.577549 2.096038 3.249056 2.507047 1.541050 0.000000 2.770838 5.400673 3.238400 3.584054 7.204381 8.550867 3.710587 5.373283 8.138365 3.943704 1.532093 2.578873 5.066110 4.727978 0.000000 2.745212 3.815671 4.370344 4.723184 5.249096 6.369186 3.192039 3.814681 6.221469 3.598304 1.537966 2.535798 3.946961 3.473107 2.497562 0.000000 3.501030 4.263873 1.355358 1.222178 6.747979 9.445689 2.317622 5.352243 9.209943 3.150812 2.574671 1.498644 4.316508 3.589933 2.916066 3.862784 0.000000 4.388654 3.402940 7.510232 6.752477 1.230636 3.613831 4.227396 1.400418 3.671254 3.871566 5.045634 5.190469 2.517958 3.205813 6.500844 4.577496 6.467051 0.000000 5.057257 4.661357 8.550338 7.892232 2.357896 2.194701 5.434906 2.437317 2.242002 4.987570 5.755017 6.205666 3.822056 4.523911 7.082180 5.031132 7.552908 1.469014 0.000000 5.104006 5.757093 9.107997 8.321111 3.622567 2.162543 6.094495 3.025734 1.335993 5.390596 6.064689 6.779531 4.482435 5.414660 7.222848 5.407709 8.065411 2.574166 1.381870 0.000000 6.204632 5.263209 9.388640 8.960955 2.929466 1.357575 6.416582 3.657811 2.240429 6.166253 6.654393 7.084604 4.957068 5.397388 7.955291 5.695893 8.503306 2.496806 1.348463 2.183379 0.000000 4.512348 6.165419 8.904923 7.861467 4.354826 3.542454 5.959566 3.059679 2.407820 4.970291 5.825593 6.650730 4.363588 5.548641 6.850935 5.478621 7.774237 3.205272 2.542212 1.439696 3.593168 0.000000 7.122699 5.251809 9.708855 9.503053 3.134673 2.401361 6.866481 4.522228 3.605068 6.891804 7.284608 7.504244 5.592312 5.700439 8.628027 6.228090 8.942988 3.235682 2.607025 3.645748 1.469332 5.034913 0.000000 5.241616 6.897096 9.675562 8.357828 4.848349 4.391488 6.603615 3.730789 3.266911 5.447405 6.771553 7.467334 4.821789 6.201715 7.797331 6.636012 8.453362 3.869616 3.405810 2.452111 4.447330 1.393050 5.839993 0.000000 3.693114 6.246889 8.205166 7.242684 5.092377 4.390881 5.633197 3.298710 3.266386 4.627350 5.015407 6.075340 4.438068 5.514151 5.822281 4.755139 7.130633 3.868850 3.404964 2.451399 4.446507 1.392994 5.839294 2.415849 0.000000 5.277281 7.627321 9.795832 8.278556 5.920930 5.727301 6.922471 4.473126 4.522160 5.598602 6.998984 7.744171 5.302951 6.765639 7.849328 7.118316 8.536852 4.939464 4.679865 3.729720 5.792998 2.412922 7.188811 1.394866 2.789724 0.000000 3.743445 7.044832 8.346569 7.150961 6.122395 5.726919 6.003757 4.119646 4.521854 4.804347 5.318390 6.412488 4.956588 6.141511 5.891630 5.407826 7.229330 4.938896 4.679304 3.729307 5.792440 2.412902 7.188322 2.789629 1.394985 2.415912 0.000000 4.595521 7.694559 9.164174 7.692572 6.484349 6.289564 6.643742 4.640639 5.033632 5.296053 6.340421 7.256125 5.364765 6.738143 6.969042 6.578288 7.954835 5.395203 5.200939 4.225941 6.359729 2.786245 7.775788 2.416010 2.416048 1.394930 1.394780 0.000000 2.628837 3.988348 6.647026 5.680974 3.170819 4.463330 3.596257 1.010003 3.920157 2.759438 3.771286 4.350775 2.171345 3.238638 5.044676 3.625838 5.510757 2.056345 2.529721 2.651720 3.801649 2.374485 4.885953 3.216497 2.337709 3.858122 3.162900 3.835921 0.000000 2.463004 4.121811 4.797409 2.931414 5.028305 7.847872 2.230931 3.314720 7.354152 1.089998 3.542796 3.237455 2.204006 2.925792 4.547442 4.610684 3.442769 4.599012 5.731443 6.040891 6.972130 5.444444 7.742733 5.676285 5.132030 5.610084 5.058621 5.306403 3.474231 0.000000 3.653895 2.955733 2.381002 3.225920 5.657298 8.133028 2.142855 4.660953 8.146788 3.416948 2.154494 1.089994 3.955652 2.768566 3.045313 2.568325 2.110344 5.458995 6.440368 7.147451 7.145360 7.216320 7.371438 8.129582 6.699786 8.540207 7.192458 8.108976 4.929397 4.219719 0.000000 3.732355 3.167800 6.394702 5.039362 2.721733 6.121358 2.976397 1.891877 5.886194 2.311417 4.680666 4.353598 1.090002 2.347344 6.090847 5.018890 5.157892 2.597009 3.932043 4.589793 5.080279 4.441930 5.712081 4.604445 4.780407 5.079221 5.239241 5.378053 2.655420 2.546704 4.947896 0.000000 3.475534 5.852542 3.937943 4.626589 7.560177 8.456266 4.493558 5.822094 8.092534 4.784927 2.156093 3.318348 5.729043 5.333550 1.090003 2.431073 3.839775 6.817684 7.222826 7.322831 7.960391 7.059606 8.595980 8.130720 5.982429 8.265864 6.164756 7.366904 5.431453 5.492902 3.509887 6.786461 0.000000 3.517755 5.602636 2.363275 3.139911 7.763270 9.453695 3.849974 6.058839 9.106163 4.324371 2.156092 2.550922 5.526447 4.989297 1.089997 3.227421 2.394062 7.186838 7.903126 8.150175 8.768004 7.802406 9.339542 8.697933 6.828243 8.727177 6.865353 7.867796 5.858223 4.816328 2.902150 6.529596 1.779962 0.000000 2.609674 6.060790 3.907279 3.733288 7.577032 8.770556 4.152538 5.540121 8.191595 4.017709 2.156094 3.271101 5.272952 5.229631 1.089999 3.221246 3.406295 6.770518 7.293730 7.255494 8.268622 6.676218 9.091412 7.516579 5.544201 7.386805 5.366815 6.380898 5.074243 4.436838 3.950925 6.216483 1.779964 1.779956 0.000000 3.461521 4.815581 4.695480 5.347197 6.221613 6.843841 4.182192 4.801211 6.680428 4.575284 2.161255 3.294677 5.018744 4.545016 2.434014 1.089998 4.429539 5.508036 5.774370 6.020949 6.324028 6.084405 6.846144 7.308371 5.219222 7.748622 5.819666 7.090027 4.492730 5.533993 3.209226 6.086208 1.893514 3.189390 3.184598 0.000000 2.568015 3.899589 5.286235 5.278441 4.640565 5.383109 3.458353 3.096868 5.153368 3.506066 2.161253 3.219912 3.596379 3.489916 3.220852 1.089997 4.587506 3.800901 4.074113 4.343904 4.789296 4.432161 5.489661 5.639195 3.756123 6.199790 4.554665 5.736658 2.760478 4.530222 3.414663 4.592126 3.181998 4.093582 3.678413 1.779960 0.000000 3.486856 3.125864 4.279850 4.883024 4.923226 6.420384 3.084909 3.939150 6.496369 3.851585 2.161253 2.484684 3.950726 3.107867 3.226930 1.089997 3.900613 4.485871 5.069732 5.701544 5.590160 5.986885 5.872301 7.130917 5.470261 7.743864 6.248268 7.352719 4.014155 4.902936 2.110836 5.000398 3.186605 3.694231 4.093519 1.779956 1.779961 0.000000 7.476484 5.676795 9.874402 9.892025 4.018604 2.644472 7.295249 5.169141 3.928004 7.428929 7.438020 7.745090 6.247555 6.199658 8.684334 6.216600 9.222596 4.015303 3.300126 4.177604 2.101127 5.580074 1.089998 6.533583 6.217332 7.863556 7.602909 8.330321 5.431653 8.355263 7.505991 6.511840 8.518591 9.403299 9.208383 6.685515 5.534806 5.833415 0.000000 8.029244 6.058388 10.678520 10.381611 3.650029 2.726661 7.734125 5.270760 3.975986 7.699710 8.296448 8.467877 6.319825 6.517225 9.663760 7.290550 9.877957 3.905300 3.247401 4.165429 2.101129 5.552965 1.090002 6.165452 6.521933 7.547754 7.841734 8.289117 5.664960 8.479119 8.356397 6.280035 9.660971 10.373287 10.096080 7.927157 6.531677 6.934150 1.779967 0.000000 6.787807 4.346413 8.997406 8.825248 2.468923 3.308799 6.165008 4.154752 4.339962 6.341169 6.835482 6.852517 4.998682 4.922980 8.244055 5.868774 8.255727 2.888389 2.795016 4.069484 2.101128 5.335935 1.090002 6.116361 6.074079 7.405455 7.370641 7.956111 4.709227 7.191763 6.666745 5.124911 8.291202 8.859863 8.774852 6.583319 5.255334 5.376389 1.779965 1.779965 0.000000 6.079064 7.139530 10.353068 9.021504 4.717764 4.267812 7.125881 4.116271 3.326852 6.039162 7.545310 8.105183 5.191686 6.554738 8.672079 7.350110 9.120041 3.938020 3.433609 2.673029 4.313362 2.155683 5.607507 1.090001 3.402852 2.158683 3.879628 3.404748 3.833884 6.247965 8.712493 4.793880 9.016638 9.539961 8.458075 8.078002 6.350589 7.724527 6.401509 5.748133 5.916266 0.000000 3.510268 5.979696 7.770161 7.100277 5.155220 4.266655 5.443893 3.396467 3.325888 4.664972 4.480777 5.668379 4.541751 5.350004 5.226115 3.984667 6.817223 3.936671 3.432089 2.671831 4.311818 2.155596 5.606179 3.402839 1.090001 3.879724 2.158890 3.404809 2.451204 5.344528 6.177137 5.091331 5.226695 6.271074 5.066917 4.319295 2.971572 4.733960 5.813716 6.410403 5.838171 4.301285 0.000000 6.134433 8.359876 10.553453 8.890774 6.546047 6.504866 7.646848 5.272913 5.338504 6.281235 7.907362 8.556410 5.970061 7.483780 8.756110 8.115577 9.258262 5.684285 5.491499 4.607211 6.570671 3.401103 7.923138 2.157338 3.879727 1.090003 3.403820 2.157444 4.774353 6.140731 9.387382 5.583735 9.233964 9.588250 8.252524 8.779872 7.223022 8.714059 8.667186 8.175281 8.128983 2.486909 4.969727 0.000000 3.603096 7.393461 8.033374 6.931888 6.868335 6.504376 6.108901 4.732132 5.338145 4.973360 5.064524 6.295069 5.413999 6.454182 5.361622 5.262498 6.999361 5.683474 5.490737 4.606703 6.569900 3.401137 7.922455 3.879633 2.157519 3.403763 1.090004 2.157181 3.754888 5.217961 7.095760 5.841209 5.590336 6.341738 4.712699 5.519176 4.544702 6.217374 8.242600 8.654291 8.072520 4.969632 2.487296 4.303837 0.000000 5.063608 8.468939 9.488922 7.897677 7.436560 7.372241 7.192914 5.524801 6.099713 5.794992 6.846603 7.756934 6.067665 7.439464 7.309621 7.258464 8.283466 6.379800 6.271265 5.315939 7.446027 3.876243 8.855755 3.403940 3.403909 2.157482 2.157235 1.089998 4.742375 5.639408 8.679416 6.061809 7.760787 8.156444 6.590281 7.725005 6.505638 8.087945 9.411997 9.367576 9.008322 4.305222 4.305198 2.485103 2.484580 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6056,1.3875,.2787;1.4893,-2.8252,-.9312;5.7665,-.6268,.4154;4.822,.6753,-1.1997;-1.5024,-2.4126,-1.5335;-4.4844,-1.5358,1.3167;2.5785,-.7327,-.9222;-.5976,-.4115,-.8324;-4.372,-.1549,1.2086;1.7848,.4432,-1.2816;2.685,.2354,1.2647;3.4237,-.6636,.2478;.6363,-.5209,-1.6223;1.5858,-1.6393,-1.1506;3.6191,1.0621,2.1542;1.7597,-.6053,2.1605;4.7175,-.1179,-.2757;-1.5965,-1.3929,-.8511;-2.7582,-1.1549,.016;-3.3167,.0448,.4139;-3.5004,-2.1238,.5894;-2.9023,1.3824,.0797;-3.4764,-3.5929,.5964;-3.427,2.0107,-1.0475;-1.9778,2.0434,.8852;-3.0253,3.3068,-1.3708;-1.576,3.3396,.5619;-2.0997,3.9713,-.566;-.7699,.388,-.2398;2.0684,1.0785,-2.1206;3.6263,-1.6246,.7205;.119,-.4941,-2.5814;3.4069,.8483,3.2017;4.6546,.8033,1.9331;3.4605,2.123,1.9606;1.9971,-.4159,3.2073;.722,-.3328,1.9681;1.9043,-1.6631,1.9408;-3.4525,-3.9509,1.6257;-4.3692,-3.9732,.1001;-2.5898,-3.9443,.0688;-4.1501,1.4896,-1.6749;-1.5699,1.5478,1.7661;-3.4346,3.8003,-2.2523;-.8527,3.8588,1.1906;-1.7857,4.9841,-.8185; 0.2755860 0.1213470 0.1004613 -88.87211 -19.24431 -19.13574 -19.12148 -19.07363 -19.04019 -14.38668 -14.36879 -14.36176 -10.30145 -10.29450 -10.27074 -10.26071 -10.24253 -10.23972 -10.23603 -10.22972 -10.21774 -10.21029 -10.20271 -10.20192 -10.20181 -10.19986 -10.19956 -10.19896 -10.19616 -10.17265 -10.16877 -7.93405 -5.89902 -5.89559 -5.88867 -1.15145 -1.05670 -1.03694 -1.00260 -0.98142 -0.91864 -0.89495 -0.87417 -0.85701 -0.83518 -0.83032 -0.78272 -0.76408 -0.75539 -0.73515 -0.72928 -0.68955 -0.68668 -0.65097 -0.63561 -0.62130 -0.61620 -0.58472 -0.57174 -0.56503 -0.55194 -0.53795 -0.52328 -0.51362 -0.51057 -0.49154 -0.47844 -0.46918 -0.46070 -0.45887 -0.45421 -0.45083 -0.43907 -0.43194 -0.42811 -0.42680 -0.42345 -0.41738 -0.41029 -0.40756 -0.40439 -0.40298 -0.39607 -0.38724 -0.38037 -0.37513 -0.37077 -0.36963 -0.35595 -0.35538 -0.35491 -0.34760 -0.33865 -0.33122 -0.31921 -0.31321 -0.30146 -0.28695 -0.27257 -0.26669 -0.26238 -0.26039 -0.25614 -0.24284 -0.22600 -0.21203 -0.20836 -0.18483 -0.03138 -0.01836 -0.01509 -0.00786 0.00475 0.01106 0.04948 0.06733 0.08604 0.09807 0.10291 0.11131 0.11216 0.11806 0.12428 0.13046 0.13692 0.14362 0.15109 0.15263 0.15615 0.16615 0.17083 0.17536 0.18159 0.18291 0.18601 0.18693 0.19280 0.20677 0.20896 0.22061 0.23017 0.24109 0.24608 0.24868 0.25642 0.26797 0.28048 0.28421 0.29304 0.29776 0.30374 0.31461 0.32369 0.33872 0.34920 0.35594 0.36482 0.37683 0.38469 0.38769 0.39502 0.40898 0.42058 0.42692 0.43316 0.44840 0.46344 0.47551 0.49783 0.50118 0.51309 0.51517 0.52011 0.53020 0.53658 0.53707 0.53903 0.54473 0.55323 0.55975 0.56666 0.57327 0.57812 0.58261 0.58754 0.59097 0.59349 0.60160 0.60434 0.60628 0.61035 0.61548 0.62073 0.62649 0.63250 0.63562 0.64565 0.65033 0.65288 0.66390 0.67411 0.68136 0.69995 0.70124 0.70207 0.71306 0.72252 0.73135 0.73469 0.73994 0.74786 0.76022 0.76427 0.77055 0.77544 0.78287 0.79144 0.79585 0.80161 0.80518 0.81093 0.81478 0.81778 0.82957 0.83136 0.83552 0.83910 0.84337 0.84974 0.85430 0.86345 0.86926 0.87723 0.88476 0.88857 0.89359 0.90254 0.90640 0.90965 0.91237 0.92211 0.93013 0.93509 0.93770 0.94133 0.94768 0.96576 0.97428 0.98044 0.98797 0.99433 1.00105 1.00135 1.00967 1.01578 1.02489 1.03329 1.03916 1.05021 1.05189 1.07278 1.08437 1.09309 1.10153 1.10613 1.11154 1.12886 1.13693 1.14380 1.14843 1.16436 1.17276 1.18076 1.18649 1.19224 1.21304 1.23021 1.25026 1.26122 1.27666 1.29183 1.29912 1.30402 1.32143 1.32718 1.34854 1.36513 1.36907 1.38624 1.39309 1.40008 1.40530 1.41002 1.41876 1.42561 1.43499 1.43810 1.44931 1.45975 1.46905 1.48953 1.50955 1.51730 1.52848 1.54636 1.55675 1.56797 1.59816 1.61052 1.61776 1.63400 1.63845 1.64669 1.66387 1.68644 1.70325 1.70916 1.72320 1.72999 1.73930 1.74839 1.77082 1.77628 1.78102 1.79086 1.80413 1.80731 1.81684 1.82709 1.83114 1.83973 1.85054 1.85950 1.86023 1.86702 1.87477 1.88216 1.89120 1.89490 1.90075 1.90582 1.91222 1.91914 1.92314 1.92482 1.94310 1.95033 1.95796 1.96390 1.96998 1.97687 1.97940 1.98678 2.00374 2.00582 2.00802 2.02029 2.03003 2.03765 2.04031 2.04651 2.05302 2.05773 2.06723 2.07435 2.08439 2.08946 2.09399 2.09809 2.10552 2.11004 2.11464 2.12629 2.14251 2.15716 2.17034 2.17537 2.17669 2.19775 2.20524 2.20779 2.22476 2.24751 2.25255 2.25444 2.27363 2.28253 2.29740 2.30316 2.31191 2.33350 2.35073 2.36061 2.36404 2.37291 2.38449 2.39548 2.40101 2.40443 2.40987 2.42317 2.42999 2.43644 2.44178 2.44880 2.45425 2.45877 2.48013 2.48379 2.49846 2.50127 2.51532 2.52041 2.52357 2.53383 2.53708 2.54764 2.56337 2.57310 2.58165 2.59120 2.59392 2.59691 2.60929 2.62224 2.62933 2.63286 2.64648 2.65311 2.66454 2.66914 2.67631 2.69163 2.70719 2.71978 2.72714 2.73010 2.75352 2.75935 2.77930 2.79182 2.80028 2.80347 2.81005 2.84404 2.85565 2.86068 2.87126 2.87248 2.89754 2.90001 2.90456 2.91153 2.94681 2.95509 2.96053 2.96746 2.99746 3.01125 3.01892 3.02813 3.05134 3.07492 3.10270 3.12618 3.18025 3.19185 3.20298 3.21757 3.22670 3.23407 3.25325 3.27512 3.29177 3.31971 3.35090 3.35860 3.41979 3.42177 3.43193 3.45134 3.45337 3.46013 3.46194 3.47089 3.47920 3.50176 3.58597 3.84083 3.89788 3.92728 3.95623 4.05372 4.11441 4.13367 4.14943 4.17870 4.22349 4.26169 4.27536 4.28043 4.28918 4.36286 4.43067 4.44982 4.45317 4.46656 4.50353 4.51023 4.54673 4.56822 4.59723 4.72635 4.80648 4.85019 4.86639 4.93617 1-A. -20.3756 5.4380 2.4129 21.2264 -313.4397 -175.4014 -168.8720 6.0421 18.4750 -11.9018 -94.2020 43.8363 50.3657 6.0421 18.4750 -11.9018 -642.7828 42.6542 -3.4840 -63.2271 -11.3105 -28.0361 2.9853 12.9506 24.1413 36.8549 -14045.3317 -3491.7425 -1415.5678 292.8522 365.8388 134.1749 -164.0034 27.7788 -27.1715 -2131.4189 -1911.4881 -850.1710 6.4802 20.1394 -31.0041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8787,1.4675,.2782;1.7988,-2.845,-.7368;6.063,-.455,.6196;5.1303,.7815,-1.0402;-1.1745,-2.4498,-1.4727;-4.318,-1.7178,1.2134;2.8539,-.7323,-.7972;-.3461,-.4422,-.7915;-4.3192,-.329,1.0993;2.0457,.4125,-1.2214;2.933,.3522,1.3621;3.7149,-.5764,.3743;.9025,-.5844,-1.5642;1.8631,-1.6644,-1.0033;3.8767,1.2318,2.2323;1.9755,-.4996,2.2651;5.0567,-.012,-.097;-1.3187,-1.4184,-.8137;-2.5434,-1.2047,.0019;-3.2474,-.0288,.3745;-3.258,-2.2333,.5493;-2.9826,1.3847,.0671;-3.1238,-3.7077,.5664;-3.5085,1.9574,-1.0975;-2.2209,2.1712,.9405;-3.2689,3.3009,-1.3886;-1.9839,3.516,.6475;-2.5063,4.0806,-.5168;-.5084,.3856,-.2346;2.3826,.9929,-2.0789;3.9101,-1.5273,.8654;.4923,-.6176,-2.5782;3.6768,1.0814,3.2926;4.917,.965,2.0346;3.7424,2.2908,2.0066;2.163,-.3041,3.3207;.9312,-.2696,2.0575;2.127,-1.5665,2.0862;-3.1334,-4.0726,1.5962;-3.9548,-4.1658,.0241;-2.1875,-3.9935,.0884;-4.1044,1.3512,-1.7749;-1.8177,1.7337,1.8502;-3.6786,3.7403,-2.2947;-1.3926,4.1226,1.3285;-2.3212,5.1277,-.7437; 0.000000 4.431107 0.000000 4.617443 5.072936 0.000000 3.575202 4.933850 2.270118 0.000000 5.266206 3.088433 7.793422 7.097858 0.000000 7.029922 6.518421 10.474343 10.029790 4.199115 0.000000 2.635692 2.362307 3.518782 2.744581 4.431074 7.513365 0.000000 3.121056 3.221415 6.562589 5.617039 2.276128 4.628450 3.213205 0.000000 6.505024 6.865307 10.394011 9.752160 4.582830 1.393524 7.430582 4.401501 0.000000 1.841158 3.302642 4.503317 3.111885 4.315777 7.138906 1.464175 2.576126 6.815288 0.000000 1.878992 3.989212 3.316521 3.283838 5.723533 7.542177 2.417630 4.002733 7.288898 2.732346 0.000000 2.749318 3.170572 2.363930 2.418317 5.552237 8.156886 1.462196 4.227202 8.070571 2.512094 1.565039 0.000000 2.925388 2.568740 5.604972 4.473795 2.793230 6.021125 2.101965 1.475314 5.867392 1.555089 3.682892 3.415790 0.000000 3.383985 1.212076 4.662132 4.081528 3.172375 6.566776 1.375893 2.533606 6.665208 2.096281 3.287340 2.551655 1.550338 0.000000 2.804672 5.454675 3.197800 3.533206 7.266054 8.768774 3.752538 5.456897 8.419768 3.993991 1.556110 2.597673 5.153447 4.786632 0.000000 2.797653 3.813583 4.406444 4.745417 5.262774 6.496059 3.194262 3.838760 6.404074 3.604560 1.567702 2.570282 3.977731 3.471586 2.571631 0.000000 3.525571 4.364484 1.312343 1.234803 6.831016 9.618304 2.420972 5.464225 9.457223 3.241975 2.602232 1.530038 4.442678 3.708212 2.892269 3.912894 0.000000 4.443403 3.429323 7.580967 6.817696 1.232442 3.632444 4.228698 1.378156 3.721485 3.851992 5.093730 5.239992 2.488509 3.196886 6.579780 4.601624 6.567868 0.000000 5.174110 4.700136 8.660977 7.994791 2.366110 2.209192 5.476554 2.457352 2.263810 5.017130 5.853633 6.300768 3.835569 4.542959 7.220005 5.102936 7.693701 1.486813 0.000000 5.340908 5.884800 9.323357 8.534936 3.683795 2.168529 6.252564 3.154035 1.328197 5.546120 6.270458 6.983852 4.614067 5.539916 7.469519 5.574534 8.317511 2.657574 1.420260 0.000000 6.336817 5.253581 9.489357 9.054299 2.911430 1.352900 6.436007 3.672181 2.248368 6.185934 6.758277 7.169221 4.949361 5.381446 8.108229 5.774044 8.630531 2.506566 1.366961 2.211428 0.000000 4.866548 6.434182 9.247238 8.210328 4.510367 3.566892 6.268470 3.320466 2.405936 5.281046 6.143105 6.985476 4.651098 5.824335 7.194528 5.741504 8.161351 3.376602 2.627122 1.470587 3.660355 0.000000 7.203497 5.164751 9.745727 9.532293 3.088620 2.409241 6.815086 4.496937 3.623368 6.848077 7.334887 7.523936 5.523173 5.613179 8.728144 6.259428 9.001000 3.225480 2.630716 3.685920 1.480561 5.118710 0.000000 5.581551 7.166686 10.018984 8.718662 5.001222 4.416208 6.914131 3.981491 3.272717 5.766397 7.079503 7.795120 5.112323 6.479182 8.133538 6.886098 8.845427 4.033841 3.484070 2.485982 4.509665 1.400285 5.916912 0.000000 4.211940 6.643366 8.696114 7.739204 5.317157 4.426804 6.099518 3.652994 3.267849 5.096198 5.481777 6.565373 4.860352 5.930347 6.303342 5.147641 7.668536 4.095881 3.518722 2.492826 4.541835 1.400567 5.959557 2.420062 0.000000 5.712899 7.992466 10.257838 8.775887 6.120821 5.749650 7.355676 4.786441 4.524234 6.051135 7.397689 8.180190 5.703287 7.151197 8.273573 7.436264 9.053145 5.138635 4.770724 3.767779 5.863722 2.423430 7.277574 1.395358 2.792718 0.000000 4.387695 7.529128 8.973344 7.806253 6.382870 5.758562 6.598456 4.518854 4.521235 5.418688 5.890377 7.021304 5.480546 6.660356 6.486562 5.866764 7.910168 5.188982 4.797329 3.773173 5.889612 2.424211 7.313505 2.792532 1.396608 2.417289 0.000000 5.166033 8.157634 9.761884 8.335202 6.733055 6.316472 7.209347 5.019712 5.034183 5.888308 6.856941 7.822095 5.871932 7.234135 7.511019 6.986000 8.609540 5.633612 5.310796 4.269823 6.447291 2.799285 7.887472 2.418572 2.418887 1.396319 1.395430 0.000000 2.670533 4.001581 6.679760 5.709756 3.164814 4.586295 3.587717 1.010781 4.100254 2.738290 3.793982 4.374118 2.167857 3.227583 5.102057 3.633499 5.580991 2.060640 2.593432 2.836368 3.877316 2.685270 4.923077 3.495058 2.738957 4.177435 3.571328 4.210004 0.000000 2.456695 4.107548 4.787813 2.945113 4.987283 7.942669 2.200321 3.341137 7.534130 1.088884 3.543227 3.202550 2.223407 2.913418 4.569049 4.611299 3.476867 4.595101 5.781385 6.225823 7.009500 5.791756 7.708025 6.049674 5.630093 6.143553 5.732856 5.989610 3.482593 0.000000 3.666107 2.959835 2.417674 3.232765 5.671885 8.237655 2.124026 4.694452 8.319378 3.404903 2.175718 1.087829 3.979613 2.775080 3.079327 2.599579 2.129990 5.492824 6.518962 7.329144 7.209712 7.525004 7.370131 8.427984 7.160565 8.940352 7.760217 8.632990 4.938858 4.165750 0.000000 3.798501 3.171633 6.425287 5.082774 2.712434 6.222969 2.960153 1.981401 6.062792 2.305441 4.735350 4.370846 1.094280 2.335571 6.165639 5.066669 5.230358 2.652221 4.026944 4.801077 5.143584 4.804283 5.701977 4.982897 5.245924 5.560231 5.798501 5.942533 2.738609 2.533047 4.936271 0.000000 3.531153 5.931219 3.898593 4.579894 7.662397 8.722153 4.548937 5.931701 8.410492 4.846057 2.193557 3.356482 5.836127 5.411453 1.089384 2.539631 3.819539 6.932931 7.399049 7.595606 8.161173 7.405656 8.753049 8.465729 6.442329 8.665072 6.705792 7.857324 5.517398 5.525954 3.570855 6.891560 0.000000 3.545258 5.649742 2.309085 3.087626 7.814593 9.651780 3.893063 6.137365 9.373177 4.376194 2.182627 2.564642 5.609646 5.046678 1.092014 3.293982 2.349006 7.257880 8.030964 8.390548 8.903130 8.151718 9.415070 9.043397 7.321321 9.175182 7.486901 8.445199 5.909322 4.831671 2.931284 6.584844 1.770324 0.000000 2.671828 6.138403 3.853290 3.672465 7.665142 9.037047 4.217766 5.658139 8.525024 4.102048 2.197414 3.299361 5.392822 5.313638 1.091037 3.312843 3.384574 6.879434 7.466469 7.543357 8.461494 7.057510 9.230402 7.894408 6.059069 7.855369 6.011565 6.972600 5.169367 4.497245 3.988492 6.327878 1.766532 1.771459 0.000000 3.532166 4.801253 4.746396 5.385222 6.222486 6.960103 4.197328 4.819208 6.852345 4.599795 2.204431 3.341189 5.052709 4.542846 2.545614 1.089791 4.487666 5.518783 5.828884 6.166748 6.386701 6.317842 6.864483 7.536601 5.568786 8.042357 6.239863 7.466875 4.500280 5.557552 3.252235 6.138895 2.052298 3.293757 3.309758 0.000000 2.661091 3.897947 5.332669 5.322946 4.652909 5.510336 3.472842 3.127009 5.337445 3.529762 2.208532 3.267507 3.635550 3.490387 3.310708 1.089358 4.661360 3.824334 4.143996 4.511243 4.866227 4.692123 5.521482 5.884227 4.140166 6.501170 4.981613 6.112901 2.784914 4.561922 3.446304 4.669420 3.299867 4.172698 3.802774 1.764703 0.000000 3.540600 3.116302 4.344880 4.930237 4.934116 6.505623 3.088369 3.957450 6.637733 3.855308 2.203450 2.536157 3.973582 3.102298 3.303519 1.092343 3.970585 4.505999 5.127181 5.846288 5.639605 6.236534 5.870730 7.369706 5.847030 8.054942 6.693376 7.754545 4.017766 4.895315 2.161293 5.032773 3.296772 3.767627 4.182628 1.766083 1.764342 0.000000 7.586260 5.592569 9.930465 9.939958 3.986075 2.663663 7.261843 5.162357 3.958310 7.408040 7.512329 7.785623 6.200384 6.125519 8.813790 6.270166 9.296927 4.018175 3.333980 4.225864 2.120045 5.669490 1.092648 6.615012 6.344134 7.955913 7.733611 8.445932 5.488019 8.342234 7.524855 6.519828 8.707512 9.506755 9.377524 6.725162 5.585396 5.847454 0.000000 8.113497 5.952135 10.699566 10.399469 3.593749 2.745788 7.669595 5.249105 4.001319 7.649774 8.345358 8.475337 6.240430 6.415647 9.764383 7.323413 9.923494 3.898637 3.280430 4.211652 2.120398 5.635172 1.092975 6.241117 6.633567 7.630082 7.955103 8.390168 5.714903 8.437903 8.338237 6.256045 9.821331 10.443961 10.240380 7.950392 6.571802 6.928022 1.776255 0.000000 6.811178 4.229723 8.992921 8.810493 2.417842 3.314151 6.069217 4.095895 4.358327 6.248882 6.835675 6.826146 4.888872 4.798281 8.286970 5.854539 8.268256 2.863506 2.812783 4.113866 2.111101 5.436658 1.089416 6.210064 6.223384 7.520583 7.533012 8.103035 4.701063 7.102620 6.623130 5.068358 8.391128 8.879601 8.850690 6.556372 5.241257 5.338171 1.781714 1.776893 0.000000 6.326559 7.316667 10.600465 9.281382 4.808646 4.288837 7.329040 4.278735 3.336148 6.245885 7.769408 8.335217 5.372138 6.730456 8.931348 7.530744 9.412671 4.044049 3.482198 2.694180 4.355090 2.156931 5.659936 1.086991 3.404851 2.156054 3.879520 3.403910 4.029330 6.503980 8.915591 5.064624 9.289727 9.800305 8.760960 8.245290 6.532301 7.889918 6.459468 5.804818 5.975930 0.000000 4.025569 6.382524 8.270996 7.585262 5.381179 4.309284 5.908816 3.725393 3.328068 5.109470 4.971539 6.174515 4.942854 5.765208 5.729208 4.421360 7.355019 4.157040 3.546405 2.707099 4.416327 2.158329 5.741313 3.405535 1.087033 3.879739 2.156582 3.403685 2.806800 5.799118 6.664183 5.520428 5.718016 6.780910 5.590132 4.707534 3.407691 5.148575 5.958943 6.535026 6.003439 4.303092 0.000000 6.532094 8.706076 10.999574 9.376841 6.727836 6.519700 8.057329 5.555009 5.337454 6.707738 8.280405 8.967801 6.342182 7.847795 9.157965 8.410571 9.757797 5.862975 5.569141 4.638624 6.629431 3.407551 7.997856 2.154269 3.879848 1.087132 3.402743 2.156631 5.054475 6.658289 9.763257 6.038842 9.611952 10.016428 8.699053 9.056149 7.501397 9.003291 8.745185 8.243774 8.228852 2.481816 4.966866 0.000000 4.342089 7.937158 8.777365 7.702084 7.147771 6.533105 6.791297 5.140683 5.332342 5.664711 5.738332 7.005565 5.982593 7.037454 6.077755 5.795400 7.792338 5.941109 5.609260 4.645940 6.669659 3.408132 8.055493 3.879421 2.155130 3.402699 1.086891 2.155694 4.146101 5.971417 7.762361 6.425264 6.229445 7.090845 5.493996 6.017224 5.022232 6.732602 8.382352 8.772939 8.248658 4.966406 2.481895 4.301064 0.000000 5.663900 8.974329 10.164563 8.631466 7.698347 7.394447 7.818195 5.909862 6.096176 6.444450 7.405864 8.379808 6.610109 7.981679 7.902417 7.692934 9.014868 6.622736 6.379921 5.357020 7.532160 3.886488 8.967917 3.403676 3.403999 2.156654 2.155604 1.087202 5.102194 6.403513 9.257772 6.654986 8.284953 8.799895 7.237381 8.132122 6.896030 8.520967 9.527867 9.467161 9.159999 4.301723 4.301284 2.484514 2.483215 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7,1.482,.1696;1.6707,-2.8425,-.7963;5.9242,-.3645,.4295;4.9302,.837,-1.2203;-1.326,-2.5066,-1.4635;-4.4158,-1.7983,1.2904;2.6871,-.7128,-.9054;-.5165,-.4775,-.8246;-4.4439,-.411,1.1613;1.849,.4132,-1.3221;2.7996,.3972,1.2395;3.5734,-.5289,.243;.7154,-.607,-1.6261;1.7079,-1.6639,-1.0771;3.7486,1.3026,2.0767;1.8792,-.4607,2.1748;4.8933,.053,-.2671;-1.4722,-1.4704,-.8125;-2.6802,-1.2685,.0304;-3.3954,-.1008,.4073;-3.3634,-2.303,.6063;-3.1628,1.3135,.0782;-3.2032,-3.7746,.636;-3.7266,1.864,-1.0793;-2.3939,2.1228,.9241;-3.5176,3.208,-1.3908;-2.1875,3.468,.6108;-2.7477,4.0105,-.5464;-.6796,.3536,-.273;2.1549,.9895,-2.1939;3.7969,-1.4707,.7394;.2813,-.6586,-2.6292;3.5772,1.1608,3.1432;4.7883,1.0514,1.8566;3.5905,2.3565,1.8429;2.0888,-.2501,3.2233;.8263,-.2509,1.9903;2.0449,-1.5267,2.0038;-3.1814,-4.128,1.6697;-4.039,-4.253,.1192;-2.2739,-4.0497,.1385;-4.3281,1.24,-1.7353;-1.9612,1.7025,1.8285;-3.9567,3.6301,-2.2913;-1.5906,4.0923,1.2706;-2.5865,5.0579,-.7891; 0.2657490 0.1141256 0.0938402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5971,1.5187,.1034;1.9789,-2.8946,-.6;5.9554,.1846,.5253;4.8257,1.1939,-1.1438;-1.3095,-2.6694,-1.5354;-4.4116,-1.6904,1.213;2.7679,-.6766,-.8074;-.4291,-.7039,-.8001;-4.2506,-.2996,1.1335;1.8298,.3304,-1.2914;2.714,.5433,1.2881;3.643,-.3023,.3096;.7961,-.8122,-1.5909;1.8793,-1.7328,-.9353;3.5153,1.5605,2.1669;1.8428,-.4304,2.1708;4.9477,.4269,-.1592;-1.3824,-1.656,-.831;-2.5819,-1.3595,.0034;-3.1589,-.1081,.4283;-3.4272,-2.3131,.5369;-2.702,1.2916,.1572;-3.4668,-3.8029,.5202;-3.1211,1.9614,-1.0047;-1.8616,1.9556,1.0668;-2.7047,3.2698,-1.2511;-1.4462,3.2652,.815;-1.8664,3.923,-.3431;-.5568,.1428,-.2563;2.1865,.8711,-2.1661;3.9315,-1.2255,.8089;.5889,-.9637,-2.6555;3.2907,1.4255,3.2271;4.5889,1.4126,2.0332;3.2874,2.6001,1.919;1.9651,-.2186,3.2362;.7778,-.3609,1.9471;2.1302,-1.4758,2.0177;-3.53,-4.1978,1.5399;-4.3467,-4.1572,-.0287;-2.5755,-4.1867,.0282;-3.7724,1.4548,-1.7084;-1.5425,1.4482,1.971;-3.0354,3.7782,-2.15;-.8,3.7691,1.5251;-1.5439,4.9403,-.5367; 0.000000 4.485231 0.000000 4.577448 5.153668 0.000000 3.476363 5.011556 2.254060 0.000000 5.354767 3.426189 8.072787 7.260741 0.000000 6.901693 6.750959 10.557642 9.959994 4.258623 0.000000 2.649449 2.363315 3.560587 2.801094 4.596340 7.527008 0.000000 3.140296 3.261504 6.580880 5.597552 2.275726 4.570138 3.197145 0.000000 6.209890 6.967476 10.235617 9.476097 4.624912 1.402318 7.291745 4.301910 0.000000 1.847081 3.301677 4.510302 3.121376 4.348928 7.022166 1.458923 2.532534 6.576367 0.000000 1.897968 3.990581 3.349228 3.285805 5.872169 7.467920 2.425363 3.974334 7.017178 2.735205 0.000000 2.746624 3.211955 2.372970 2.397836 5.790834 8.223093 1.467489 4.239613 7.936477 2.500261 1.592324 0.000000 2.990853 2.591691 5.664792 4.523466 2.808137 5.979432 2.126057 1.462284 5.758036 1.569625 3.715423 3.460664 0.000000 3.425025 1.213289 4.735474 4.158180 3.377163 6.647745 1.386269 2.530913 6.626464 2.094344 3.289596 2.589772 1.565368 0.000000 2.817680 5.464845 3.246927 3.579437 7.407959 8.620572 3.796045 5.430375 8.052178 4.039116 1.564938 2.633632 5.210068 4.811108 0.000000 2.851870 3.710527 4.472032 4.745738 5.355951 6.451612 3.128286 3.750017 6.182521 3.544868 1.576771 2.592465 3.923197 3.368334 2.600165 0.000000 3.533764 4.476611 1.242118 1.253999 7.115632 9.693396 2.527643 5.531623 9.317060 3.318508 2.664123 1.566423 4.562905 3.831658 2.957685 3.975395 0.000000 4.452973 3.589628 7.685745 6.838145 1.236312 3.654497 4.264390 1.347692 3.731760 3.804732 5.109637 5.328015 2.456704 3.264234 6.581873 4.573297 6.697708 0.000000 5.075215 4.849854 8.691513 7.918875 2.388077 2.218206 5.453858 2.389570 2.277121 4.898516 5.772187 6.321429 3.775240 4.574129 7.098122 5.013905 7.740286 1.490962 0.000000 5.037024 5.934530 9.119568 8.241430 3.719793 2.165272 6.080939 3.052195 1.313688 5.294999 5.971203 6.805699 4.496156 5.466499 7.095954 5.306404 8.145451 2.671682 1.442040 0.000000 6.333562 5.554855 9.709413 9.123293 2.984327 1.346867 6.547165 3.655922 2.255730 6.161737 6.814601 7.354102 4.961517 5.537421 8.115484 5.829947 8.839171 2.546389 1.381464 2.223887 0.000000 4.305434 6.325222 8.735711 7.639958 4.527013 3.595780 5.892767 3.172493 2.425550 4.853827 5.583238 6.543904 4.440620 5.597249 6.539612 5.260786 7.704923 3.377360 2.658321 1.497192 3.696503 0.000000 7.357656 5.633398 10.231216 9.823540 3.188194 2.415630 7.099875 4.535902 3.641899 6.958438 7.594848 7.927627 5.619004 5.914746 8.956972 6.503107 9.442219 3.283202 2.649522 3.708658 1.490359 5.164331 0.000000 4.866746 7.053646 9.374509 7.985000 5.000783 4.463070 6.455880 3.793749 3.310570 5.220473 6.427800 7.252871 4.835423 6.217372 7.366261 6.359662 8.256796 4.017332 3.512201 2.517526 4.554276 1.405078 5.972552 0.000000 3.616775 6.407131 8.033368 7.084226 5.335442 4.451665 5.645626 3.551069 3.286038 4.672072 4.793680 5.997587 4.667693 5.621988 5.502446 4.542516 7.085595 4.107922 3.555249 2.519900 4.577576 1.405218 6.002956 2.424376 0.000000 4.838027 7.769153 9.363337 7.812047 6.107540 5.795590 6.761693 4.601341 4.562561 5.403986 6.575993 7.449050 5.388376 6.792571 7.300181 6.788297 8.236094 5.117528 4.797904 3.799657 5.906609 2.428284 7.330843 1.395042 2.794725 0.000000 3.580288 7.188632 8.022395 6.889451 6.384565 5.788729 5.994078 4.404185 4.546833 4.876703 4.993992 6.235555 5.238509 6.253230 5.417582 5.129662 7.063091 5.189589 4.830788 3.802927 5.926149 2.429977 7.357098 2.795823 1.396733 2.419203 0.000000 4.239802 7.831472 8.712688 7.271408 6.722507 6.356898 6.545896 4.866543 5.069097 5.240961 5.921423 6.973669 5.573937 6.809510 6.390931 6.247430 7.660824 5.621241 5.342071 4.303055 6.488476 2.805897 7.937021 2.420793 2.420453 1.397813 1.396630 0.000000 2.581010 3.971543 6.559079 5.555506 3.179761 4.514313 3.468249 1.014313 3.971373 2.608130 3.639217 4.261009 2.126842 3.148536 4.946110 3.460870 5.512634 2.060953 2.534848 2.702375 3.860041 2.468386 4.963785 3.231593 2.596034 3.921939 3.418835 4.001633 0.000000 2.432670 4.083629 4.681827 2.848611 5.015439 7.843180 2.139916 3.344882 7.327725 1.088430 3.509637 3.102759 2.257799 2.896463 4.584371 4.541029 3.442205 4.572324 5.693917 6.021981 6.997119 5.428910 7.811688 5.541567 5.292943 5.524113 5.274134 5.391137 3.421078 0.000000 3.671185 2.929777 2.482910 3.235082 5.920157 8.365839 2.065836 4.677141 8.240760 3.354034 2.200164 1.088520 3.969895 2.740679 3.127215 2.617156 2.167963 5.577816 6.564392 7.188023 7.443659 7.124916 7.839721 7.948877 6.614039 8.275901 7.006166 7.838999 4.811607 4.036227 0.000000 3.845809 3.144069 6.343096 4.989044 2.787082 6.363896 2.871537 2.132258 6.182183 2.252799 4.726439 4.307694 1.095135 2.283722 6.179895 5.014956 5.211854 2.773868 4.157025 4.928347 5.304872 4.881438 5.881756 5.004589 5.327559 5.544695 5.836982 5.937710 2.879782 2.481571 4.821104 0.000000 3.554423 5.918649 3.992550 4.638336 7.785282 8.549289 4.579199 5.881229 8.014366 4.873422 2.206862 3.408950 5.868776 5.412265 1.092042 2.579973 3.899984 6.913833 7.255026 7.196000 8.145238 6.734572 8.962497 7.701031 5.611878 7.707102 5.624982 6.751197 5.346234 5.532912 3.645014 6.900155 0.000000 3.561841 5.683148 2.376829 3.193340 8.011805 9.555687 3.968641 6.139050 9.048704 4.453951 2.196847 2.608947 5.698190 5.103761 1.092002 3.310056 2.430498 7.299111 7.951465 8.057168 8.965442 7.529444 9.715202 8.305132 6.545060 8.211773 6.429578 7.322600 5.773478 4.868232 2.981739 6.605383 1.763755 0.000000 2.706096 6.184615 3.859525 3.704664 7.799474 8.842027 4.294177 5.667642 8.114616 4.193213 2.226469 3.337749 5.492686 5.376286 1.092797 3.366629 3.434918 6.890867 7.334635 7.149255 8.434245 6.378811 9.411375 7.072816 5.258632 6.811949 4.905922 5.781714 5.054525 4.570541 4.035184 6.395976 1.758066 1.765617 0.000000 3.601043 4.677275 4.840847 5.418658 6.284664 6.849958 4.147857 4.717933 6.562254 4.562769 2.221773 3.374443 5.001893 4.438627 2.590693 1.093058 4.565175 5.460177 5.694525 5.843978 6.383626 5.791645 7.051867 6.971879 4.906824 7.356063 5.443903 6.681677 4.322954 5.515545 3.282091 6.095941 2.111961 3.315453 3.380645 0.000000 2.757333 3.788072 5.396883 5.325025 4.670506 5.407102 3.412819 3.020121 5.094223 3.474541 2.236221 3.300559 3.566648 3.376910 3.351708 1.090475 4.737566 3.749865 4.007849 4.227133 4.845874 4.247821 5.648001 5.413668 3.620434 5.961408 4.401879 5.530728 2.624842 4.518930 3.462461 4.645714 3.338265 4.204426 3.881547 1.758301 0.000000 3.593809 2.981246 4.429071 4.938422 5.087231 6.594573 3.004449 3.883984 6.548266 3.781932 2.224909 2.565799 3.904028 2.974752 3.340725 1.094972 4.037011 4.526066 5.125839 5.689564 5.811930 5.871139 6.243668 6.965994 5.349095 7.522092 6.059228 7.119932 3.874344 4.797431 2.183735 4.947321 3.350716 3.793261 4.238222 1.758560 1.754092 0.000000 7.812044 6.051870 10.497986 10.299999 4.089536 2.677904 7.587677 5.224774 3.985006 7.566260 7.844081 8.254708 6.322898 6.439181 9.120734 6.592345 9.805374 4.085799 3.363810 4.254216 2.137423 5.721081 1.095284 6.676626 6.393099 8.014718 7.782246 8.500650 5.559379 8.491572 8.064940 6.710154 8.999436 9.881147 9.634955 6.993395 5.783165 6.298800 0.000000 8.219602 6.475637 11.193402 10.677606 3.702563 2.762496 7.958629 5.279048 4.030044 7.738392 8.583908 8.877517 6.330756 6.742616 9.966188 7.552347 10.364203 3.960678 3.307974 4.244374 2.136819 5.694677 1.095966 6.316013 6.689004 7.703999 8.013541 8.458233 5.736320 8.516813 8.821898 6.438913 10.004835 10.729425 10.379548 8.124726 6.676586 7.302570 1.768908 0.000000 7.068771 4.775600 9.598529 9.225078 2.519901 3.317712 6.447603 4.174101 4.374694 6.446115 7.206951 7.337402 5.037493 5.176377 8.643104 6.182468 8.827134 2.926786 2.827322 4.139505 2.120074 5.481337 1.088098 6.258104 6.270321 7.566610 7.577973 8.149191 4.785467 7.285136 7.191634 5.253896 8.725960 9.311390 9.165715 6.830405 5.437288 5.783628 1.787903 1.772404 0.000000 5.667212 7.295369 10.061422 8.620509 4.806776 4.340001 6.937554 4.081969 3.373907 5.729021 7.202961 7.883293 5.101414 6.534485 8.254619 7.080427 8.915999 4.019852 3.502593 2.717477 4.399735 2.156981 5.718696 1.084353 3.406372 2.154803 3.880173 3.404220 3.764281 6.004889 8.536394 5.076160 8.616577 9.160378 8.019292 7.756761 6.112557 7.570456 6.523958 5.886134 6.022910 0.000000 3.653660 6.153802 7.739826 7.093639 5.413285 4.319400 5.550986 3.681003 3.330213 4.823333 4.404838 5.719511 4.823400 5.502149 5.062787 3.876765 6.906698 4.184827 3.582605 2.723048 4.444845 2.158452 5.777667 3.407371 1.084821 3.879514 2.155655 3.403624 2.763414 5.599486 6.201882 5.635996 4.993728 6.131809 4.965575 4.084371 2.942310 4.694709 6.001111 6.579006 6.049325 4.302328 0.000000 5.625192 8.489461 10.045170 8.335909 6.702830 6.565755 7.438106 5.357618 5.374639 6.024414 7.439095 8.203635 6.005416 7.483332 8.152590 7.757464 8.883868 5.831201 5.589198 4.665470 6.669092 3.408418 8.049139 2.149383 3.879078 1.084358 3.402921 2.156931 4.790164 5.976622 9.073529 5.989744 8.629379 9.012514 7.610600 8.365993 6.961213 8.465032 8.802045 8.318084 8.270188 2.477124 4.963859 0.000000 3.582104 7.526146 7.712586 6.738167 7.147089 6.553434 6.159109 5.054891 5.349288 5.164584 4.775968 6.147620 5.765896 6.595709 4.889910 5.003726 6.858779 5.943283 5.638611 4.669142 6.698723 3.409853 8.090534 3.880156 2.150786 3.403583 1.084344 2.156634 4.047594 5.562672 6.917076 6.465781 5.012221 5.903533 4.269426 5.145438 4.441245 6.028090 8.421694 8.821605 8.287893 4.964502 2.477250 4.301546 0.000000 4.688571 8.590604 8.943380 7.414533 7.678490 7.433100 7.086152 5.759223 6.129640 5.762071 6.386912 7.423181 6.299046 7.510445 6.657892 6.902505 7.915381 6.604826 6.407557 5.387601 7.570419 3.890447 9.014272 3.403005 3.403004 2.155947 2.154709 1.084550 4.906012 5.755811 8.355055 6.625338 7.063452 7.527329 5.903194 7.291224 6.297784 7.822397 9.579196 9.533016 9.202477 4.299644 4.299205 2.485447 2.485195 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6268,1.2951,-.0196;1.4541,-3.1657,-.4541;5.7848,-.544,.5114;4.7887,.4956,-1.223;-1.781,-2.5893,-1.4238;-4.7347,-1.067,1.2396;2.5138,-1.08,-.789;-.6617,-.7081,-.8018;-4.4014,.2855,1.0779;1.7083,.005,-1.339;2.6141,.2615,1.2291;3.4295,-.7509,.3095;.5399,-1.0159,-1.5763;1.5001,-2.023,-.8593;3.5367,1.2221,2.0507;1.6288,-.5409,2.1627;4.8147,-.2198,-.1933;-1.7264,-1.5341,-.782;-2.8789,-1.0405,.0249;-3.2949,.2964,.3699;-3.8363,-1.8473,.6088;-2.667,1.6094,.0184;-4.0615,-3.3187,.6814;-3,2.2547,-1.1845;-1.7495,2.2171,.8922;-2.4237,3.4838,-1.5061;-1.1742,3.4471,.5651;-1.5097,4.081,-.6333;-.6823,.1792,-.3108;2.1292,.4431,-2.2421;3.6009,-1.671,.8653;.3147,-1.2044,-2.6313;3.2978,1.1805,3.1155;4.5834,.9337,1.9335;3.4402,2.2651,1.7393;1.7773,-.2821,3.2142;.5806,-.3529,1.9279;1.7833,-1.6214,2.0746;-4.1728,-3.6403,1.7225;-4.9792,-3.5931,.1488;-3.2255,-3.8397,.2193;-3.7099,1.7917,-1.8609;-1.4956,1.7295,1.8273;-2.6889,3.9741,-2.4362;-.4695,3.9085,1.248;-1.0629,5.0365,-.8855; 0.2669983 0.1223057 0.0988313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9426,1.4895,.2392;1.8686,-2.9215,-.472;6.1899,-.1465,.3253;4.9712,.8983,-1.2738;-1.2258,-2.5235,-1.4388;-4.4859,-1.7,1.0896;2.857,-.786,-.7373;-.3629,-.57,-.6841;-4.4257,-.3019,.999;1.9909,.306,-1.1715;3.0295,.4009,1.3491;3.8306,-.4919,.3092;.8592,-.7461,-1.4448;1.8705,-1.7539,-.8016;3.9408,1.3255,2.2021;2.1372,-.51,2.2509;5.1348,.1567,-.2707;-1.3601,-1.482,-.7864;-2.607,-1.2342,-.0057;-3.3098,-.0318,.3621;-3.4162,-2.2373,.4777;-2.9903,1.3975,.0805;-3.3383,-3.722,.4587;-3.3612,1.971,-1.1451;-2.3763,2.193,1.0577;-3.1126,3.3206,-1.3905;-2.1368,3.5458,.8103;-2.5011,4.1104,-.4131;-.4486,.2724,-.1251;2.3614,.8281,-2.0527;4.0877,-1.4393,.7876;.6582,-.9058,-2.5066;3.7296,1.199,3.267;4.9908,1.0781,2.0346;3.8003,2.3825,1.9634;2.3426,-.33,3.3101;1.0717,-.3396,2.0883;2.3291,-1.5697,2.0566;-3.4348,-4.1236,1.4721;-4.1537,-4.1377,-.1432;-2.3908,-4.0317,.0211;-3.8482,1.3592,-1.8978;-2.1075,1.7572,2.0148;-3.4042,3.7564,-2.3407;-1.6674,4.1555,1.5753;-2.3124,5.1621,-.6039; 0.000000 4.468624 0.000000 4.552289 5.197096 0.000000 3.436702 4.985921 2.265834 0.000000 5.381390 3.266221 7.984631 7.080812 0.000000 7.226551 6.656635 10.815315 10.088296 4.207115 0.000000 2.639682 2.368025 3.556169 2.755792 4.492211 7.621794 0.000000 3.226407 3.248651 6.643560 5.563783 2.265030 4.628438 3.227540 0.000000 6.659038 6.974571 10.638130 9.742068 4.595448 1.402327 7.502487 4.405835 0.000000 1.842088 3.304692 4.480746 3.040307 4.292363 7.147428 1.459877 2.558341 6.800980 0.000000 1.896861 3.962663 3.366835 3.300992 5.867920 7.807945 2.406572 4.072447 7.496533 2.727831 0.000000 2.737747 3.219084 2.384530 2.395682 5.722715 8.439962 1.459266 4.310159 8.287254 2.492693 1.587503 0.000000 3.001303 2.587970 5.648801 4.431857 2.739789 5.991976 2.119737 1.450238 5.839515 1.569146 3.719090 3.459760 0.000000 3.407127 1.213209 4.744503 4.107415 3.253546 6.632083 1.383476 2.530521 6.707727 2.096322 3.257598 2.582267 1.565966 0.000000 2.805814 5.429710 3.278333 3.650493 7.400329 9.022293 3.778006 5.517676 8.607879 4.027778 1.553346 2.626448 5.204582 4.773976 0.000000 2.843014 3.647089 4.501601 4.736876 5.383053 6.828640 3.086007 3.855842 6.684499 3.521342 1.561880 2.576443 3.917492 3.306920 2.573826 0.000000 3.496580 4.492668 1.249180 1.258121 7.000352 9.892225 2.508955 5.560861 9.655353 3.273826 2.667414 1.567772 4.524835 3.819378 2.984304 3.973446 0.000000 4.559598 3.548997 7.747357 6.781431 1.236297 3.652139 4.274398 1.355196 3.738789 3.817588 5.232074 5.396610 2.429033 3.242088 6.701709 4.732935 6.718226 0.000000 5.308280 4.805781 8.870061 7.973971 2.371539 2.224187 5.530954 2.436687 2.277316 4.987156 6.023254 6.487865 3.784703 4.577351 7.368864 5.303158 7.870198 1.491935 0.000000 5.469742 5.988484 9.500485 8.492131 3.714192 2.166854 6.309301 3.173127 1.312918 5.528427 6.430317 7.155393 4.599565 5.581765 7.602620 5.784960 8.470376 2.687691 1.440428 0.000000 6.531685 5.412858 9.832147 9.123985 2.924566 1.344396 6.552495 3.667716 2.244209 6.198739 7.019029 7.455873 4.919221 5.460755 8.354166 6.080050 8.911242 2.529069 1.376461 2.211015 0.000000 4.936313 6.524385 9.312321 8.091221 4.560296 3.584687 6.295008 3.370315 2.406699 5.250768 6.232213 7.081375 4.662617 5.859786 7.248898 5.885557 8.226727 3.420617 2.660839 1.491469 3.681144 0.000000 7.422673 5.349603 10.177793 9.664097 3.082108 2.409077 6.959267 4.482582 3.629250 6.876170 7.638089 7.864343 5.486154 5.709050 9.027822 6.596137 9.347130 3.237454 2.634305 3.691521 1.486888 5.145230 0.000000 5.502652 7.193081 9.892919 8.402143 4.984675 4.442441 6.814223 3.957210 3.300974 5.605145 7.037606 7.739673 5.028347 6.431510 8.058584 6.922469 8.731438 4.007024 3.484292 2.507157 4.510674 1.403100 5.914615 0.000000 4.451719 6.820312 8.910061 7.816474 5.459065 4.427967 6.283603 3.836882 3.229257 5.253752 5.702574 6.803958 5.036746 6.088543 6.478303 5.394561 7.894732 4.235410 3.595710 2.510973 4.587439 1.401623 6.022527 2.423163 0.000000 5.618253 8.038673 10.074833 8.439749 6.141375 5.765732 7.275143 4.816379 4.533936 5.931405 7.331860 8.101373 5.684763 7.136514 8.163282 7.449434 8.904149 5.147944 4.787440 3.788094 5.871339 2.424302 7.284823 1.394094 2.794187 0.000000 4.603942 7.714511 9.121550 7.866162 6.536469 5.754569 6.789559 4.724431 4.481046 5.609073 6.072204 7.222454 5.699303 6.836979 6.618520 6.065639 8.095074 5.332140 4.871870 3.791623 5.932231 2.424086 7.374825 2.793398 1.395970 2.417994 0.000000 5.200092 8.279183 9.705647 8.178825 6.832811 6.321262 7.265604 5.152840 5.016620 5.935161 6.888600 7.860812 5.995108 7.324761 7.489540 7.068107 8.599871 5.719782 5.361107 4.291038 6.474845 2.800461 7.925076 2.419256 2.419737 1.397565 1.395743 0.000000 2.707838 3.961182 6.666978 5.575442 3.185433 4.654653 3.524532 1.014638 4.172617 2.654665 3.779882 4.368569 2.118811 3.153136 5.078625 3.597767 5.586511 2.084701 2.634879 2.918279 3.932964 2.787108 4.964465 3.522598 2.967042 4.241422 3.800013 4.361817 0.000000 2.421954 4.098924 4.611105 2.724431 4.947545 7.946807 2.140420 3.354063 7.526952 1.089238 3.492974 3.078857 2.259269 2.910875 4.565687 4.512385 3.364224 4.559546 5.755742 6.223652 7.012867 5.789225 7.713410 5.905774 5.829493 6.051119 5.984702 6.091419 3.452648 0.000000 3.671514 2.950939 2.510797 3.239436 5.862217 8.582934 2.065607 4.767492 8.591694 3.358696 2.195763 1.092040 3.985889 2.745959 3.109056 2.609445 2.182562 5.670787 6.744667 7.542244 7.552559 7.658007 7.775860 8.417357 7.419533 8.902010 7.974729 8.697845 4.933703 4.023509 0.000000 3.863542 3.109298 6.260673 4.834904 2.703039 6.326549 2.824800 2.115855 6.204807 2.242079 4.711354 4.261901 1.092387 2.257478 6.158421 4.997726 5.115490 2.713706 4.125994 4.973761 5.222969 5.030830 5.717967 5.126869 5.613738 5.772949 6.215337 6.286939 2.878287 2.472536 4.785182 0.000000 3.527706 5.866979 4.064069 4.717022 7.781840 8.979995 4.553656 5.957198 8.596876 4.849793 2.192092 3.408481 5.850041 5.359909 1.092921 2.547350 3.946578 7.037220 7.535438 7.714044 8.405337 7.439725 9.058539 8.387034 6.568940 8.544575 6.779199 7.800017 5.460991 5.505296 3.638105 6.870034 0.000000 3.561447 5.659335 2.420577 3.313332 7.980111 9.920677 3.963785 6.226498 9.573323 4.458122 2.185189 2.605414 5.701221 5.079394 1.091651 3.272946 2.486736 7.405814 8.199758 8.539884 9.170219 8.223016 9.741554 8.981329 7.514752 9.078882 7.641425 8.444769 5.907717 4.866445 2.950900 6.582537 1.767468 0.000000 2.687262 6.147830 3.845730 3.748822 7.804267 9.278650 4.268932 5.749718 8.706608 4.173020 2.213207 3.316614 5.482209 5.336637 1.092754 3.348980 3.424340 7.009018 7.616562 7.677751 8.696438 7.115338 9.512582 7.817966 6.245574 7.740697 6.158951 6.952781 5.183491 4.540509 4.008923 6.377098 1.762084 1.767430 0.000000 3.591734 4.609218 4.872832 5.424945 6.332202 7.310002 4.105363 4.830124 7.152070 4.540122 2.202682 3.353486 4.998232 4.376784 2.553907 1.093877 4.566737 5.640765 6.025773 6.381907 6.695002 6.469414 7.204736 7.594500 5.805693 8.073510 6.429241 7.552435 4.467018 5.486439 3.261756 6.082950 2.064796 3.259251 3.360974 0.000000 2.742853 3.722425 5.416766 5.295454 4.742203 5.808232 3.372039 3.130018 5.604461 3.447889 2.219923 3.286314 3.562740 3.315103 3.319226 1.091202 4.724368 3.934812 4.326405 4.719331 5.131871 4.852655 5.791726 5.953536 4.400527 6.558043 5.198466 6.230872 2.754120 4.491638 3.463737 4.648061 3.289511 4.167993 3.856296 1.762936 0.000000 3.579274 2.904036 4.464106 4.915568 5.075957 6.884592 2.949375 3.969580 6.953742 3.748796 2.207866 2.543525 3.885739 2.900620 3.316721 1.094289 4.033416 4.658444 5.360147 6.085582 5.995605 6.403554 6.269397 7.427515 6.107102 8.087707 6.904091 7.854538 3.983650 4.757858 2.172551 4.904668 3.330425 3.754437 4.218203 1.763036 1.759363 0.000000 7.870413 5.774948 10.476923 10.169484 3.989146 2.669272 7.456999 5.168475 3.976317 7.486465 7.891368 8.205265 6.193049 6.239488 9.199141 6.686596 9.736284 4.047634 3.349274 4.241461 2.132433 5.711093 1.094373 6.633184 6.418006 7.982133 7.806546 8.498457 5.549118 8.398757 8.016323 6.552570 9.103797 9.917863 9.742562 7.151720 5.916620 6.331390 0.000000 8.305206 6.152614 11.096745 10.483374 3.585596 2.751799 7.793304 5.233588 4.011427 7.652357 8.626954 8.788859 6.190769 6.512046 10.043262 7.646303 10.233920 3.907734 3.292610 4.221987 2.130956 5.660531 1.095418 6.240773 6.684153 7.633164 8.000785 8.416290 5.759874 8.411366 8.721689 6.259719 10.112117 10.750275 10.498434 8.284014 6.834430 7.311674 1.768153 0.000000 7.022127 4.429222 9.424184 8.954309 2.400662 3.311827 6.216812 4.073421 4.359887 6.279870 7.126846 7.163687 4.848352 4.901437 8.575868 6.154389 8.617557 2.866269 2.806000 4.118233 2.116594 5.462532 1.088626 6.191449 6.310400 7.521317 7.622734 8.154396 4.724264 7.106464 7.019909 5.045451 8.680719 9.200670 9.123885 6.850186 5.467532 5.699358 1.789910 1.773682 0.000000 6.173965 7.282793 10.391004 8.853436 4.707798 4.323193 7.135021 4.164461 3.388805 5.977584 7.665756 8.201270 5.176604 6.602831 8.802251 7.518656 9.208008 3.936780 3.441852 2.707793 4.331793 2.156670 5.624181 1.085329 3.405361 2.155350 3.878667 3.404148 3.985042 6.234204 8.832986 5.080178 9.171892 9.678375 8.628832 8.264435 6.555936 7.897823 6.448881 5.778162 5.904909 0.000000 4.430352 6.624502 8.679044 7.852422 5.570424 4.297128 6.220017 3.967831 3.262834 5.390291 5.354644 6.574846 5.199684 6.007087 6.066642 4.818058 7.761166 4.347184 3.644184 2.716154 4.475598 2.156392 5.827346 3.406249 1.085433 3.879506 2.156530 3.403919 3.087995 6.113836 7.078457 5.931556 5.995974 7.130775 5.941089 5.083050 3.809130 5.545649 6.053088 6.602520 6.129169 4.300775 0.000000 6.354820 8.711442 10.695220 8.913733 6.707962 6.535263 7.899848 5.541893 5.354139 6.509947 8.140443 8.798418 6.265150 7.781770 8.971986 8.366125 9.495111 5.833966 5.567223 4.654580 6.623297 3.405586 7.985448 2.149180 3.879418 1.085243 3.402873 2.157938 5.077654 6.473044 9.639014 6.186012 9.427497 9.838345 8.504051 9.036328 7.511796 8.976384 8.754017 8.228421 8.201213 2.477897 4.964708 0.000000 4.682431 8.171852 9.044764 7.924538 7.340960 6.516683 7.087850 5.397922 5.273441 5.978877 6.017443 7.309557 6.287348 7.286180 6.313060 6.057949 8.103570 6.119956 5.694826 4.658673 6.717922 3.404549 8.129803 3.878403 2.149901 3.403230 1.085030 2.156544 4.410835 6.361261 8.064982 6.905585 6.382068 7.349392 5.761133 6.261701 5.288849 6.998742 8.466259 8.826747 8.364775 4.963644 2.477624 4.302425 0.000000 5.683640 9.101768 10.066467 8.466360 7.806802 7.394625 7.881647 6.055096 6.073760 6.513191 7.417467 8.398639 6.758143 8.084987 7.854704 7.753790 8.979126 6.714442 6.430912 5.376321 7.559004 3.885852 9.005997 3.402346 3.403026 2.156409 2.154813 1.085391 5.254676 6.536548 9.299224 7.018776 8.197296 8.773676 7.189076 8.194538 6.997742 8.598789 9.580861 9.491435 9.215324 4.300542 4.300299 2.486818 2.485609 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8103,1.4497,.1258;1.6797,-2.9803,-.4453;6.0406,-.2299,.2083;4.812,.7778,-1.407;-1.4229,-2.5784,-1.384;-4.6401,-1.64,1.1593;2.6872,-.8653,-.7905;-.5291,-.612,-.7023;-4.5662,-.2462,1.0239;1.8271,.2221,-1.2475;2.9002,.3844,1.2551;3.6777,-.5494,.2335;.6808,-.8253,-1.4729;1.6897,-1.8237,-.8115;3.8326,1.325,2.0668;2.0102,-.4879,2.1966;4.981,.0663,-.3833;-1.5373,-1.5156,-.763;-2.771,-1.2296,.0257;-3.456,-.0086,.3645;-3.5844,-2.208,.5508;-3.1249,1.4076,.0339;-3.5226,-3.6934,.5774;-3.506,1.9465,-1.2042;-2.4895,2.2264,.9776;-3.2463,3.2849,-1.4952;-2.2389,3.5681,.6847;-2.6134,4.0981,-.551;-.5985,.2485,-.1691;2.1915,.7123,-2.1495;3.9311,-1.4841,.7382;.4639,-1.016,-2.5264;3.6342,1.2343,3.1377;4.8775,1.0609,1.8936;3.7003,2.3756,1.7968;2.2316,-.277,3.2469;.9445,-.3108,2.0426;2.1882,-1.5552,2.0334;-3.6099,-4.0619,1.6042;-4.3504,-4.1186,-.0005;-2.5844,-4.0271,.1376;-4.0095,1.3169,-1.9309;-2.2128,1.8179,1.9443;-3.5458,3.694,-2.4547;-1.7529,4.1962,1.424;-2.416,5.1411,-.7773; 0.2631360 0.1115310 0.0909746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8413,1.4913,.0551;1.9174,-2.9655,-.2413;6.1248,.0876,.3871;4.9103,.8741,-1.3653;-1.289,-2.622,-1.4429;-4.6526,-1.7175,.9044;2.8413,-.8313,-.6946;-.3816,-.7091,-.6424;-4.5061,-.3223,.8852;1.943,.1866,-1.2386;2.9738,.5681,1.262;3.7888,-.412,.3306;.8431,-.9153,-1.3862;1.897,-1.8383,-.6898;3.8824,1.6044,1.974;2.1142,-.2508,2.2737;5.0709,.2049,-.3148;-1.3962,-1.6191,-.7298;-2.6823,-1.3226,-.0379;-3.3329,-.0963,.3325;-3.5735,-2.2934,.3451;-2.9069,1.3154,.155;-3.5729,-3.7764,.2735;-3.122,1.9609,-1.0705;-2.3267,2.0207,1.2166;-2.7545,3.2963,-1.2316;-1.9618,3.3583,1.0513;-2.1742,3.9968,-.171;-.4794,.1517,-.1172;2.2754,.6377,-2.1725;4.0803,-1.2842,.9213;.5949,-1.169,-2.4191;3.6999,1.6127,3.0502;4.9328,1.3535,1.8077;3.7188,2.6183,1.6026;2.327,.0521,3.3014;1.0444,-.1175,2.106;2.3259,-1.3204,2.196;-3.7625,-4.2053,1.2615;-4.3636,-4.1217,-.4004;-2.6135,-4.1228,-.1073;-3.5781,1.4164,-1.8922;-2.1708,1.5262,2.1708;-2.925,3.7908,-2.1835;-1.5145,3.8998,1.8795;-1.8904,5.0376,-.2976; 0.000000 4.467373 0.000000 4.519838 5.236330 0.000000 3.437605 4.996315 2.272528 0.000000 5.381643 3.441263 8.102766 7.117528 0.000000 7.293070 6.784915 10.939767 10.164472 4.200212 0.000000 2.637549 2.369419 3.577157 2.763809 4.563499 7.713679 0.000000 3.204636 3.246151 6.635334 5.570728 2.263470 4.653044 3.225619 0.000000 6.653477 7.036854 10.650505 9.755270 4.588951 1.402947 7.532585 4.415309 0.000000 1.840242 3.306221 4.487846 3.048566 4.286622 7.191625 1.462527 2.561508 6.808859 0.000000 1.895160 3.982812 3.305324 3.278173 5.971966 7.969559 2.409254 4.064059 7.542184 2.731602 0.000000 2.737010 3.217122 2.389510 2.405733 5.814878 8.561003 1.457618 4.292655 8.313944 2.495565 1.578742 0.000000 2.977538 2.582252 5.661003 4.443480 2.731588 6.007716 2.116145 1.447617 5.841653 1.563868 3.708566 3.446401 0.000000 3.412429 1.213328 4.768998 4.110119 3.366247 6.741927 1.380519 2.543492 6.766039 2.098461 3.280269 2.579631 1.564457 0.000000 2.803749 5.445453 3.138023 3.569434 7.501993 9.220882 3.760056 5.511704 8.675545 4.011569 1.551208 2.602945 5.184293 4.784330 0.000000 2.834051 3.705968 4.445058 4.724997 5.569319 7.058064 3.110773 3.865566 6.764800 3.543641 1.559793 2.570217 3.930921 3.368994 2.580259 0.000000 3.495991 4.472337 1.271674 1.255804 7.050660 9.986420 2.487795 5.538259 9.666323 3.261576 2.648805 1.562327 4.503017 3.793288 2.934234 3.956015 0.000000 4.557682 3.609947 7.792719 6.811154 1.235240 3.644752 4.310286 1.365720 3.736472 3.830076 5.277165 5.428263 2.437335 3.300785 6.750185 4.818386 6.732240 0.000000 5.328210 4.888543 8.929412 8.014644 2.367230 2.219459 5.584156 2.456615 2.275736 5.011214 6.103770 6.545227 3.796306 4.654148 7.463898 5.431305 7.907085 1.490163 0.000000 5.419450 6.010656 9.459691 8.472020 3.702601 2.167221 6.302114 3.168048 1.316401 5.512148 6.409396 7.128731 4.589559 5.606462 7.592589 5.784779 8.434120 2.682972 1.436795 0.000000 6.612787 5.562886 9.986417 9.215937 2.919614 1.344941 6.660997 3.697787 2.246461 6.252223 7.203910 7.598920 4.939935 5.586141 8.569491 6.343666 9.022369 2.520092 1.372434 2.210317 0.000000 4.752508 6.461977 9.117712 7.975866 4.546880 3.578758 6.194500 3.333413 2.402698 5.170836 6.030454 6.917137 4.627500 5.808373 7.034648 5.670392 8.068395 3.417032 2.654535 1.485217 3.674803 0.000000 7.557190 5.573720 10.439832 9.812124 3.081415 2.408901 7.124160 4.520163 3.629817 6.958237 7.919084 8.094309 5.517388 5.882571 9.350201 6.983899 9.534839 3.224723 2.628986 3.688424 1.484714 5.136556 0.000000 5.110926 7.095950 9.546551 8.110833 4.949931 4.446731 6.595318 3.849947 3.309624 5.369368 6.673746 7.439908 4.908589 6.306292 7.645706 6.594912 8.412954 3.988789 3.469966 2.498981 4.506351 1.401688 5.909857 0.000000 4.359079 6.708227 8.709339 7.768835 5.450155 4.413772 6.204415 3.832878 3.217093 5.255668 5.496121 6.640946 5.044011 6.030434 6.268941 5.098919 7.769596 4.231086 3.588544 2.505118 4.574449 1.400336 6.004081 2.422083 0.000000 5.102463 7.875162 9.579051 8.039564 6.100751 5.770920 6.974134 4.692716 4.543533 5.633543 6.817255 7.681587 5.541186 6.949448 7.562208 6.969494 8.463715 5.124233 4.771190 3.780325 5.865342 2.422809 7.277274 1.394392 2.793524 0.000000 4.352181 7.530604 8.748203 7.696542 6.514450 5.746839 6.608376 4.680771 4.477595 5.527279 5.673571 6.914011 5.663280 6.702754 6.171028 5.579738 7.827427 5.316650 4.859674 3.785641 5.919352 2.422845 7.355636 2.793000 1.396324 2.417460 0.000000 4.738461 8.075896 9.190599 7.833795 6.797755 6.320722 6.981400 5.057780 5.020760 5.710405 6.349157 7.432802 5.891488 7.133905 6.856203 6.512257 8.178693 5.696940 5.345200 4.283592 6.464590 2.798713 7.910514 2.419058 2.419406 1.397185 1.395334 0.000000 2.685167 3.934127 6.623765 5.579306 3.179040 4.685390 3.510979 1.013118 4.176589 2.669621 3.741707 4.328501 2.120841 3.152084 5.050601 3.550408 5.554100 2.086033 2.651872 2.899361 3.970617 2.705703 5.015237 3.341410 2.946930 4.038141 3.720900 4.202356 0.000000 2.424737 4.103817 4.655380 2.765919 4.884969 7.937979 2.159269 3.348873 7.500697 1.089130 3.505564 3.107719 2.254310 2.910756 4.550903 4.537038 3.384302 4.544822 5.742646 6.186073 7.009999 5.721244 7.724686 5.665406 5.880282 5.766561 5.978985 5.923532 3.471271 0.000000 3.669742 2.976027 2.519411 3.252013 6.017283 8.743634 2.086051 4.762768 8.640203 3.375921 2.184362 1.093038 3.992480 2.769385 3.080772 2.600441 2.174130 5.729800 6.830375 7.530844 7.741506 7.494369 8.074807 8.146801 7.215181 8.504744 7.620769 8.258389 4.891952 4.064919 0.000000 3.840951 3.117563 6.327267 4.889542 2.571592 6.235588 2.852064 2.078924 6.136425 2.246890 4.714646 4.281944 1.092244 2.265827 6.148093 5.017413 5.133294 2.649683 4.053836 4.914293 5.126500 5.006097 5.605302 5.042866 5.650510 5.706843 6.251197 6.277536 2.863125 2.479784 4.829065 0.000000 3.526992 5.913704 3.911231 4.637536 7.937827 9.244426 4.553468 5.973632 8.704671 4.849201 2.194508 3.391683 5.850942 5.398866 1.091535 2.567090 3.896726 7.120648 7.673656 7.730934 8.687803 7.219429 9.468223 7.977405 6.312580 7.926397 6.252763 7.110954 5.443669 5.500595 3.615081 6.876961 0.000000 3.556367 5.652021 2.245277 3.209030 8.067271 10.105785 3.925466 6.204804 9.630844 4.425026 2.179963 2.570511 5.663376 5.063721 1.092694 3.276487 2.417266 7.438531 8.279933 8.520580 9.369973 8.012066 10.050745 8.575064 7.314008 8.491538 7.219838 7.836580 5.868683 4.839021 2.910326 6.560980 1.769460 0.000000 2.681364 6.150155 3.697389 3.642864 7.862128 9.453389 4.236392 5.737983 8.764213 4.139993 2.207778 3.287190 5.448748 5.332503 1.092153 3.355092 3.365879 7.039806 7.693863 7.662159 8.881648 6.905966 9.789180 7.373819 6.087187 7.099002 5.754991 6.306633 5.163970 4.500856 3.977994 6.346411 1.762664 1.765097 0.000000 3.584139 4.671746 4.787239 5.396951 6.537154 7.588963 4.124752 4.844517 7.257453 4.558279 2.200839 3.343379 5.011131 4.437204 2.567228 1.092337 4.541958 5.736412 6.175292 6.393074 7.004089 6.236141 7.657378 7.242121 5.466169 7.542890 5.864086 6.919514 4.424121 5.505449 3.244155 6.100510 2.093689 3.273401 3.377628 0.000000 2.725723 3.792519 5.367172 5.289383 4.930674 6.038229 3.403190 3.152282 5.686958 3.476540 2.214652 3.281799 3.587769 3.391845 3.322056 1.091014 4.709186 4.031553 4.465105 4.723040 5.400064 4.633844 6.169757 5.636367 4.089942 6.101297 4.714972 5.698428 2.708704 4.515675 3.461329 4.667376 3.307071 4.167992 3.858764 1.761486 0.000000 3.567156 2.968841 4.436929 4.917082 5.291774 7.108146 2.976736 3.969969 7.027920 3.770249 2.204243 2.538746 3.898067 2.963163 3.320588 1.093168 4.020683 4.743862 5.483866 6.082257 6.259049 6.204480 6.672668 7.149592 5.811141 7.672933 6.448665 7.357115 3.922762 4.787633 2.168856 4.931436 3.349758 3.754561 4.219704 1.762328 1.759916 0.000000 8.081444 6.004730 10.814469 10.388315 3.992318 2.666230 7.669465 5.222871 3.971359 7.621773 8.256098 8.501646 6.248619 6.437418 9.628292 7.155334 9.998187 4.031499 3.341447 4.234533 2.128496 5.695098 1.093590 6.623436 6.389547 7.969027 7.777845 8.476325 5.626956 8.467789 8.376022 6.461614 9.629985 10.334751 10.131503 7.705140 6.366318 6.801821 0.000000 8.379390 6.388472 11.328932 10.577962 3.576194 2.750627 7.926139 5.249809 4.013454 7.683508 8.865371 8.986510 6.193699 6.670278 10.316055 8.006029 10.379608 3.895736 3.285282 4.219385 2.126617 5.656168 1.094711 6.244077 6.670242 7.635891 7.989154 8.411594 5.781757 8.358744 9.005376 6.113913 10.479006 11.012529 10.712781 8.711358 7.180662 7.703088 1.769151 0.000000 7.168659 4.678227 9.712324 9.119093 2.406337 3.311621 6.397922 4.113475 4.360090 6.372719 7.422721 7.412863 4.885798 5.089452 8.906606 6.558381 8.821646 2.852680 2.801906 4.113847 2.114915 5.452394 1.088824 6.180416 6.291022 7.505135 7.598278 8.131659 4.777594 7.129428 7.343128 4.935872 9.095274 9.518544 9.405473 7.311430 5.858399 6.128265 1.788998 1.774495 0.000000 5.759097 7.219915 10.055189 8.521991 4.663809 4.335534 6.906138 4.037037 3.405624 5.693989 7.320914 7.909142 5.023945 6.481960 8.404822 7.248213 8.874727 3.914821 3.426784 2.701434 4.332297 2.156778 5.626358 1.086133 3.405186 2.156046 3.879121 3.404565 3.788379 5.911681 8.594164 4.937204 8.799684 9.280494 8.179357 7.981537 6.301267 7.685118 6.448498 5.789073 5.899100 0.000000 4.535938 6.535079 8.606307 7.941751 5.571652 4.275997 6.236166 4.013921 3.243975 5.508355 5.311403 6.531463 5.262739 6.004185 6.056920 4.640035 7.769596 4.348091 3.640764 2.713271 4.459772 2.156245 5.803685 3.405750 1.085980 3.879465 2.157234 3.404106 3.159853 6.278734 6.966759 5.998367 5.936897 7.115008 6.016907 4.866410 3.611644 5.322089 6.017439 6.581552 6.107020 4.301133 0.000000 5.745999 8.536321 10.110411 8.400516 6.659530 6.546837 7.538598 5.393830 5.369810 6.130263 7.553367 8.310171 6.081281 7.561076 8.270782 7.848254 8.960190 5.806633 5.550589 4.648265 6.620620 3.405396 7.982448 2.150868 3.879667 1.086150 3.402817 2.157808 4.847017 6.081589 9.190730 6.086455 8.719229 9.144099 7.736216 8.464397 7.030729 8.536817 8.746802 8.237510 8.187344 2.479710 4.965596 0.000000 4.515648 7.963001 8.667145 7.807845 7.322814 6.507904 6.926981 5.374559 5.269286 5.955294 5.623760 7.008293 6.277656 7.153085 5.865538 5.527269 7.863543 6.105817 5.684526 4.654968 6.704491 3.404691 8.108091 3.878889 2.151813 3.403091 1.085899 2.156274 4.371121 6.436141 7.687269 6.972911 5.813055 6.932292 5.395028 5.619969 4.768500 6.488474 8.433752 8.812471 8.337693 4.965002 2.479893 4.302304 0.000000 5.160024 8.862967 9.445333 8.045159 7.768051 7.396294 7.549185 5.951458 6.080257 6.254000 6.787411 7.895919 6.640347 7.859795 7.090273 7.114434 8.474359 6.688936 6.414502 5.369753 7.549130 3.884915 8.991285 3.402932 3.403583 2.156631 2.155095 1.086202 5.088717 6.342545 8.780638 7.014248 7.361289 8.034935 6.397370 7.456144 6.400404 8.026182 9.558523 9.487830 9.190802 4.301573 4.301300 2.486299 2.485049 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8096,1.3443,-.1148;1.5445,-3.1142,-.021;5.9761,-.348,.3384;4.8132,.3733,-1.4759;-1.6344,-2.6328,-1.2479;-4.9037,-1.2733,1.0115;2.625,-1.1043,-.6589;-.5788,-.7323,-.6174;-4.6517,.0996,.8706;1.8031,-.072,-1.2897;2.8766,.4459,1.1681;3.6085,-.6709,.3258;.6216,-1.0954,-1.3404;1.607,-2.032,-.5662;3.8661,1.4678,1.7869;1.9641,-.2138,2.2475;4.9295,-.2122,-.371;-1.6603,-1.5663,-.6251;-2.9154,-1.1134,.0383;-3.4684,.1865,.3003;-3.8753,-1.9764,.5047;-2.9375,1.5407,.0002;-3.988,-3.4557,.5628;-3.111,2.0917,-1.2769;-2.2982,2.2894,.9961;-2.6442,3.376,-1.554;-1.8337,3.5758,.7148;-2.0052,4.1198,-.5587;-.6074,.1759,-.1694;2.1626,.2694,-2.2594;3.8367,-1.5081,.9904;.348,-1.4184,-2.3473;3.692,1.5837,2.8582;4.8933,1.124,1.6431;3.7776,2.4551,1.3284;2.2061,.1603,3.2448;.9064,-.0144,2.0687;2.0933,-1.2992,2.2634;-4.203,-3.7812,1.5844;-4.8071,-3.7969,-.0783;-3.0602,-3.9061,.2137;-3.6127,1.5142,-2.0479;-2.1741,1.8693,1.9899;-2.7829,3.7973,-2.5455;-1.3411,4.1516,1.4925;-1.6439,5.1209,-.7756; 0.2680698 0.1137063 0.0917581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7983,1.4826,.0509;1.9342,-2.9459,-.038;6.1487,.1458,.202;4.8395,.7535,-1.5552;-1.3117,-2.669,-1.4254;-4.7409,-1.7149,.8033;2.8357,-.8365,-.6419;-.4079,-.7649,-.5971;-4.562,-.3212,.8199;1.908,.1448,-1.2076;2.9955,.6326,1.2517;3.8089,-.3499,.3254;.8324,-.9827,-1.2981;1.9029,-1.8482,-.5548;3.8948,1.7143,1.9022;2.1872,-.1819,2.3053;5.0327,.2902,-.4038;-1.4425,-1.6512,-.7376;-2.7381,-1.3472,-.0727;-3.3674,-.1136,.3054;-3.6601,-2.3049,.2634;-2.8969,1.2868,.1727;-3.6885,-3.7854,.1622;-2.9854,1.938,-1.0649;-2.4015,1.9769,1.2853;-2.577,3.2659,-1.1867;-1.9942,3.3068,1.1591;-2.0815,3.9518,-.075;-.51,.0908,-.0654;2.2095,.5784,-2.1599;4.163,-1.1816,.9415;.6031,-1.3055,-2.3161;3.7074,1.7939,2.9742;4.9467,1.4561,1.7546;3.7328,2.701,1.4635;2.4342,.1378,3.3196;1.1103,-.0627,2.1774;2.4084,-1.2495,2.2343;-3.9163,-4.2283,1.1355;-4.4667,-4.0991,-.5406;-2.7263,-4.1453,-.1982;-3.3749,1.4045,-1.9274;-2.3416,1.4762,2.2473;-2.6493,3.7662,-2.1484;-1.6117,3.8373,2.0264;-1.7655,4.9869,-.1714; 0.000000 4.431455 0.000000 4.553684 5.232456 0.000000 3.515652 4.942533 2.274069 0.000000 5.393196 3.540858 8.138158 7.040415 0.000000 7.317787 6.839544 11.063743 10.170446 4.199523 0.000000 2.633298 2.372143 3.557113 2.716145 4.601422 7.763015 0.000000 3.215329 3.248812 6.667638 5.546053 2.264569 4.651639 3.244730 0.000000 6.655643 7.058685 10.738644 9.756169 4.595329 1.405213 7.558299 4.411433 0.000000 1.839954 3.304708 4.468820 3.014082 4.281518 7.190937 1.464086 2.562011 6.796215 0.000000 1.896731 3.949114 3.358850 3.360623 6.051367 8.097060 2.401974 4.117530 7.629602 2.732864 0.000000 2.734232 3.222712 2.394907 2.411697 5.887634 8.671231 1.455842 4.336462 8.385530 2.491603 1.576451 0.000000 2.971533 2.579936 5.637975 4.374577 2.730769 6.001100 2.113094 1.441270 5.832894 1.560866 3.713397 3.448998 0.000000 3.387011 1.213709 4.751372 4.048830 3.430104 6.782491 1.378836 2.552513 6.783545 2.097168 3.257553 2.579228 1.564470 0.000000 2.806573 5.415348 3.229674 3.710718 7.575899 9.356398 3.755101 5.559390 8.765405 4.010211 1.549864 2.598997 5.185955 4.764050 0.000000 2.829104 3.632454 4.497165 4.776267 5.687349 7.252880 3.087830 3.936778 6.912106 3.539026 1.557768 2.564785 3.932028 3.322288 2.583363 0.000000 3.477048 4.495223 1.278052 1.256077 7.074733 10.049854 2.480489 5.545340 9.691674 3.229648 2.647326 1.561759 4.479080 3.793538 2.939497 3.957110 0.000000 4.576528 3.683461 7.857386 6.775990 1.235314 3.641092 4.356138 1.369501 3.731707 3.830450 5.372940 5.513676 2.436441 3.356212 6.839757 4.959105 6.768185 0.000000 5.348057 4.938362 9.015554 8.001902 2.368794 2.216653 5.626033 2.458412 2.275058 5.010045 6.208672 6.634510 3.792498 4.692836 7.567649 5.592108 7.948333 1.487637 0.000000 5.412633 6.020488 9.520184 8.459676 3.708233 2.167547 6.316505 3.161818 1.317104 5.494171 6.475945 7.180212 4.578732 5.614708 7.657078 5.904011 8.439616 2.675277 1.435513 0.000000 6.647100 5.638986 10.110536 9.214344 2.915388 1.344436 6.720979 3.699824 2.248972 6.258509 7.341822 7.720906 4.936534 5.641429 8.713030 6.547345 9.096405 2.519370 1.371200 2.211091 0.000000 4.700811 6.426430 9.117305 7.944858 4.551264 3.578784 6.167194 3.316144 2.403514 5.127996 6.025916 6.904325 4.606637 5.778875 7.021510 5.705494 8.012700 3.402236 2.650133 1.483268 3.672935 0.000000 7.607115 5.688499 10.593682 9.812081 3.068499 2.409481 7.204680 4.523468 3.632668 6.974480 8.085840 8.248638 5.515978 5.960755 9.527899 7.218162 9.643102 3.226293 2.627382 3.688562 1.484272 5.133565 0.000000 4.933147 7.007838 9.394096 7.929166 4.914799 4.462674 6.462374 3.764067 3.337972 5.213606 6.545324 7.302761 4.812546 6.204152 7.496116 6.527468 8.212302 3.920455 3.440693 2.496619 4.496859 1.401295 5.895568 0.000000 4.405252 6.692007 8.810915 7.873792 5.488092 4.397047 6.249597 3.877530 3.188328 5.305013 5.561925 6.701089 5.088335 6.045280 6.331923 5.172663 7.808008 4.263172 3.606546 2.502669 4.578396 1.399893 6.010119 2.422023 0.000000 4.884162 7.762559 9.370258 7.839114 6.072928 5.783648 6.813533 4.615224 4.564405 5.464198 6.628143 7.492710 5.448594 6.828132 7.337167 6.839500 8.208233 5.066213 4.748460 3.777907 5.857431 2.422260 7.264708 1.394601 2.793480 0.000000 4.351855 7.480716 8.787171 7.783650 6.546335 5.734787 6.613482 4.709472 4.457661 5.552178 5.661802 6.909591 5.694459 6.685719 6.145637 5.564908 7.805078 5.336951 4.871386 3.783330 5.921827 2.422474 7.359576 2.793255 1.396594 2.417487 0.000000 4.600622 7.981602 9.071867 7.766572 6.800791 6.321011 6.886830 5.032019 5.021187 5.629625 6.209071 7.304950 5.859714 7.053107 6.680771 6.401161 8.007940 5.678114 5.339572 4.280919 6.461640 2.798008 7.905912 2.419172 2.419388 1.397109 1.395267 0.000000 2.697916 3.898303 6.664340 5.592486 3.179417 4.681342 3.519421 1.012644 4.167920 2.674809 3.783736 4.358936 2.115225 3.133979 5.090193 3.601303 5.556621 2.087087 2.651853 2.888545 3.971207 2.680283 5.017903 3.246328 2.993187 3.951072 3.747578 4.168567 0.000000 2.423601 4.123027 4.613376 2.704265 4.846022 7.895982 2.167615 3.331315 7.452548 1.088925 3.501343 3.097820 2.253011 2.925533 4.542165 4.529440 3.337251 4.508974 5.704632 6.136601 6.974083 5.658373 7.695501 5.480326 5.923336 5.574930 6.010823 5.842834 3.467039 0.000000 3.671930 3.006599 2.500374 3.230462 6.147110 8.920898 2.094700 4.840885 8.768150 3.385661 2.179680 1.093933 4.018455 2.791261 3.062895 2.600636 2.175414 5.870394 6.977215 7.632293 7.932403 7.518377 8.308589 8.053419 7.292943 8.350907 7.622609 8.147361 4.946741 4.066001 0.000000 3.847589 3.106862 6.261032 4.771256 2.513783 6.201295 2.829723 2.066237 6.122178 2.243822 4.712582 4.262333 1.092279 2.255233 6.143979 5.012838 5.081717 2.606842 4.024696 4.904860 5.082106 5.016320 5.541625 4.996308 5.724648 5.682096 6.332110 6.314171 2.873049 2.480702 4.826972 0.000000 3.505349 5.889261 4.044894 4.783254 8.029022 9.402006 4.555751 6.019760 8.803257 4.841965 2.196006 3.409182 5.850414 5.382853 1.091116 2.581116 3.927914 7.222713 7.790705 7.798300 8.856012 7.191814 9.681689 7.818483 6.340677 7.679429 6.171813 6.889517 5.470489 5.484486 3.632284 6.872380 0.000000 3.579982 5.627272 2.360530 3.385291 8.142272 10.237644 3.931344 6.255844 9.718425 4.441608 2.176803 2.568834 5.673983 5.051379 1.093135 3.255906 2.454697 7.529170 8.381788 8.584199 9.510329 8.003339 10.226213 8.432128 7.381584 8.278508 7.208055 7.679348 5.912071 4.856543 2.869297 6.562284 1.771272 0.000000 2.687513 6.113710 3.735898 3.759007 7.913912 9.578076 4.213263 5.779677 8.851655 4.122994 2.206088 3.257200 5.441372 5.302611 1.091959 3.377640 3.314908 7.111300 7.785972 7.725050 9.008608 6.900687 9.941973 7.218710 6.179484 6.867090 5.767001 6.143125 5.210813 4.467083 3.941138 6.335010 1.762263 1.763014 0.000000 3.591272 4.586065 4.849443 5.470674 6.665123 7.825911 4.099198 4.922636 7.443449 4.557629 2.199102 3.330611 5.014343 4.386016 2.574460 1.091768 4.543046 5.889772 6.361225 6.542626 7.242022 6.296274 7.927594 7.199740 5.559123 7.429922 5.858364 6.816261 4.486458 5.501709 3.222597 6.098855 2.117391 3.240369 3.420789 0.000000 2.717261 3.728244 5.415876 5.339095 5.063497 6.233276 3.394773 3.239751 5.838159 3.483950 2.212333 3.285633 3.605947 3.358815 3.314702 1.091027 4.708808 4.187768 4.639318 4.853481 5.607811 4.679458 6.399033 5.593771 4.157894 5.999436 4.693392 5.601547 2.771134 4.520124 3.478353 4.689709 3.290436 4.147755 3.876298 1.759919 0.000000 3.550201 2.874993 4.479591 4.927724 5.408085 7.305935 2.936890 4.022835 7.172786 3.747116 2.202869 2.532697 3.877177 2.897054 3.332255 1.092677 4.027042 4.880884 5.640805 6.194402 6.467262 6.231314 6.920712 7.080862 5.869030 7.546330 6.426430 7.248897 3.949986 4.763345 2.180486 4.895696 3.390800 3.740764 4.237340 1.761576 1.759850 0.000000 8.151508 6.103254 11.014035 10.426988 3.971563 2.666031 7.762286 5.225478 3.972685 7.650934 8.450730 8.682019 6.245533 6.510419 9.844623 7.415881 10.142532 4.033591 3.338969 4.233319 2.127410 5.690551 1.093317 6.613034 6.389182 7.959270 7.776433 8.470353 5.630255 8.455135 8.636863 6.393856 9.887843 10.547468 10.326319 8.010084 6.610950 7.076924 0.000000 8.411600 6.523368 11.456808 10.544314 3.575207 2.750562 7.998778 5.252979 4.016513 7.687188 9.015863 9.126488 6.194089 6.755694 10.472764 8.229139 10.465352 3.895780 3.283267 4.219971 2.125157 5.655123 1.094554 6.238257 6.672068 7.630966 7.990568 8.409717 5.782444 8.311013 9.229342 6.054751 10.672300 11.168760 10.839323 8.970743 7.401571 7.942787 1.768878 0.000000 7.225428 4.814989 9.866073 9.114851 2.384635 3.311910 6.486970 4.118372 4.362385 6.395355 7.594034 7.575493 4.886333 5.180103 9.087696 6.791093 8.939665 2.856546 2.800963 4.113311 2.114848 5.447411 1.088711 6.150249 6.307763 7.478371 7.610009 8.123735 4.782719 7.107993 7.585820 4.861574 9.312960 9.698672 9.557930 7.572968 6.085294 6.377133 1.789362 1.774436 0.000000 5.539129 7.119223 9.839660 8.248556 4.593703 4.364985 6.726602 3.908915 3.454668 5.478592 7.161324 7.730532 4.878195 6.349831 8.222656 7.167272 8.616917 3.806220 3.378986 2.700105 4.317476 2.157041 5.603588 1.086404 3.405444 2.156409 3.879651 3.404880 3.660705 5.649969 8.469920 4.829098 8.621893 9.100026 7.981221 7.929774 6.254585 7.603371 6.434553 5.779700 5.849095 0.000000 4.686483 6.562000 8.833961 8.157778 5.633052 4.245508 6.364010 4.105147 3.193435 5.636348 5.494285 6.697582 5.356330 6.076156 6.250542 4.823150 7.925619 4.415698 3.675765 2.711176 4.468837 2.155982 5.817718 3.405664 1.086112 3.879568 2.157768 3.404360 3.259197 6.398550 7.146992 6.101922 6.100827 7.305019 6.246089 5.074370 3.780023 5.476567 6.021397 6.585744 6.142474 4.301301 0.000000 5.461921 8.397320 9.799807 8.093762 6.612363 6.567336 7.317090 5.287883 5.401510 5.896522 7.296779 8.048007 5.949570 7.401619 7.965150 7.669037 8.610374 5.726687 5.519400 4.646566 6.610368 3.405388 7.965311 2.151590 3.879950 1.086475 3.402943 2.157747 4.735401 5.811140 8.968599 6.027293 8.398705 8.847019 7.410255 8.300959 6.892598 8.363388 8.735128 8.231126 8.148752 2.480548 4.966029 0.000000 4.590850 7.927654 8.785234 7.997240 7.371336 6.489570 6.981715 5.432558 5.239559 6.040073 5.665376 7.057628 6.344978 7.165268 5.902981 5.537477 7.914324 6.147531 5.705668 4.653405 6.710488 3.404908 8.117528 3.879518 2.152726 3.403301 1.086269 2.156327 4.430085 6.538109 7.727542 7.085988 5.776423 6.982684 5.492951 5.632798 4.758401 6.487013 8.435629 8.816310 8.361477 4.965908 2.481252 4.302416 0.000000 5.002976 8.754096 9.284903 7.966252 7.771092 7.397034 7.436658 5.925137 6.080985 6.165561 6.606871 7.733159 6.607119 7.766749 6.859206 6.962251 8.266044 6.669963 6.409076 5.367356 7.546384 3.884487 8.986757 3.403247 3.403904 2.156665 2.155261 1.086480 5.055544 6.260067 8.627605 7.057158 7.074009 7.824937 6.174887 7.303236 6.267758 7.880435 9.552679 9.486174 9.182642 4.302008 4.301951 2.485923 2.485001 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.802,1.308,-.1336;1.5152,-3.0966,.2595;6.0057,-.4115,.1957;4.7558,.1232,-1.6273;-1.6931,-2.6651,-1.1752;-5.0101,-1.1531,.91;2.612,-1.1606,-.5626;-.6099,-.7768,-.5512;-4.6992,.2108,.7767;1.7806,-.163,-1.2387;2.9158,.4838,1.1616;3.6296,-.6664,.3537;.6022,-1.1863,-1.2147;1.5873,-2.0636,-.3736;3.9158,1.5395,1.698;2.0364,-.1308,2.291;4.9069,-.2285,-.431;-1.7246,-1.5708,-.6029;-2.9836,-1.0747,.0149;-3.4916,.2468,.2521;-3.9918,-1.8982,.4457;-2.8901,1.5734,-.028;-4.1613,-3.3715,.5055;-2.9194,2.0917,-1.3296;-2.3284,2.3302,1.007;-2.3867,3.3537,-1.5915;-1.7966,3.5938,.7405;-1.8252,4.1062,-.5569;-.6287,.1375,-.1163;2.1195,.134,-2.23;3.9044,-1.456,1.0592;.3406,-1.5946,-2.1935;3.7396,1.7526,2.7535;4.938,1.168,1.5875;3.8474,2.4836,1.1536;2.3152,.2723,3.2665;.9753,.0755,2.1426;2.1547,-1.216,2.3379;-4.4279,-3.6824,1.5193;-4.9678,-3.6844,-.1652;-3.2387,-3.8583,.1938;-3.3602,1.5071,-2.1322;-2.3141,1.9337,2.0181;-2.4134,3.7511,-2.6024;-1.3631,4.1768,1.5481;-1.4123,5.0899,-.7625; 0.2707378 0.1132461 0.0914255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6561,1.4709,-.0039;1.954,-2.9177,.1206;6.0383,.4747,.1585;4.693,.8687,-1.6259;-1.3647,-2.7672,-1.4408;-4.7977,-1.6872,.7645;2.7934,-.8233,-.6178;-.4619,-.861,-.6025;-4.5462,-.3026,.8161;1.8259,.0974,-1.22;2.9117,.726,1.2119;3.7602,-.2478,.3064;.7978,-1.0727,-1.2607;1.8933,-1.8555,-.4648;3.7695,1.8714,1.8117;2.1523,-.0917,2.3021;4.932,.4251,-.4763;-1.503,-1.7319,-.7802;-2.7852,-1.4036,-.1099;-3.3431,-.1478,.3023;-3.7523,-2.3239,.2084;-2.7763,1.2205,.2109;-3.8572,-3.8,.08;-2.7359,1.8811,-1.0249;-2.3063,1.8703,1.3595;-2.2288,3.1781,-1.1083;-1.7975,3.1684,1.2711;-1.7596,3.8229,.039;-.5792,-.0119,-.0637;2.1049,.512,-2.1867;4.1767,-1.0276,.9494;.6032,-1.4661,-2.262;3.5534,2.0234,2.87;4.8304,1.6277,1.7062;3.6022,2.8221,1.3013;2.4133,.2524,3.3045;1.0695,-.0053,2.2021;2.3995,-1.1545,2.2476;-4.106,-4.2484,1.0458;-4.6524,-4.0604,-.6257;-2.9164,-4.2027,-.2902;-3.102,1.3795,-1.9161;-2.3406,1.3612,2.318;-2.2021,3.6863,-2.0681;-1.4342,3.667,2.1652;-1.3658,4.833,-.0282; 0.000000 4.400385 0.000000 4.496940 5.309556 0.000000 3.495186 4.988891 2.269106 0.000000 5.399191 3.670723 8.238457 7.067533 0.000000 7.226043 6.893051 11.066212 10.115357 4.220789 0.000000 2.633164 2.374091 3.580032 2.736325 4.663279 7.764188 0.000000 3.206551 3.254135 6.679537 5.532846 2.269659 4.620659 3.255601 0.000000 6.502798 7.040946 10.633404 9.628010 4.614082 1.408209 7.496507 4.359563 0.000000 1.842324 3.302139 4.448196 2.996623 4.293596 7.141130 1.465026 2.556180 6.701492 0.000000 1.899851 3.922259 3.308889 3.353571 6.125881 8.090656 2.400403 4.146295 7.538904 2.736400 0.000000 2.734446 3.228752 2.394567 2.418790 5.971946 8.690172 1.455979 4.362117 8.322187 2.488006 1.577365 0.000000 2.964177 2.578517 5.645515 4.367523 2.753185 5.982373 2.111449 1.436993 5.784873 1.558194 3.717240 3.451395 0.000000 3.366520 1.214300 4.795742 4.075248 3.521163 6.805120 1.378061 2.560324 6.746855 2.094921 3.242259 2.581548 1.564151 0.000000 2.814822 5.393641 3.135515 3.697980 7.645640 9.335878 3.757211 5.585669 8.652716 4.014424 1.551689 2.599457 5.190300 4.753148 0.000000 2.829420 3.575503 4.474044 4.775633 5.791124 7.294766 3.077681 3.982861 6.864674 3.542245 1.560080 2.567556 3.935906 3.291462 2.590344 0.000000 3.471072 4.516519 1.276429 1.255164 7.125276 10.033394 2.480322 5.546563 9.593571 3.210615 2.649943 1.561621 4.466613 3.799314 2.945852 3.963996 0.000000 4.565162 3.764077 7.913408 6.772674 1.235810 3.639123 4.394476 1.368942 3.721877 3.823841 5.431338 5.575334 2.441129 3.413205 6.892171 5.054990 6.793718 0.000000 5.291354 4.980469 9.025169 7.961436 2.376651 2.212543 5.631636 2.436089 2.273960 4.974680 6.223831 6.659598 3.777754 4.713652 7.575094 5.649579 7.939325 1.483610 0.000000 5.263667 5.980378 9.403193 8.326515 3.716723 2.167784 6.241829 3.103041 1.317327 5.394150 6.380729 7.104011 4.521722 5.561072 7.546231 5.848331 8.331415 2.658491 1.434675 0.000000 6.610330 5.737803 10.182907 9.213091 2.935478 1.344401 6.766197 3.691137 2.255028 6.246601 7.397154 7.794697 4.942405 5.704925 8.760700 6.650689 9.134742 2.527299 1.372486 2.216253 0.000000 4.444617 6.285508 8.846222 7.699837 4.541183 3.584337 5.990422 3.217206 2.412226 4.948635 5.796480 6.699982 4.494265 5.632353 6.770043 5.512374 7.779599 3.364576 2.643613 1.483859 3.676327 0.000000 7.627890 5.877881 10.779583 9.889991 3.097052 2.411808 7.319689 4.542144 3.639793 7.012634 8.220852 8.407882 5.559136 6.094745 9.660733 7.402896 9.767805 3.249429 2.632098 3.694882 1.485345 5.137161 0.000000 4.527759 6.807038 8.964669 7.521624 4.864183 4.492902 6.168723 3.587298 3.381622 4.902056 6.183290 6.964460 4.611706 5.975460 7.096980 6.233510 7.824179 3.825469 3.410141 2.499350 4.498499 1.401939 5.895174 0.000000 4.209350 6.527586 8.545311 7.674987 5.498611 4.383783 6.096888 3.835515 3.167705 5.183815 5.344003 6.511300 5.016204 5.903083 6.092603 4.961611 7.606003 4.266137 3.620331 2.503090 4.583410 1.400842 6.016185 2.422835 0.000000 4.384827 7.494262 8.789639 7.315209 6.016966 5.811879 6.440046 4.437549 4.603163 5.093516 6.149847 7.043127 5.220421 6.537820 6.798040 6.443382 7.697738 4.974214 4.722084 3.780605 5.858904 2.423285 7.263407 1.395072 2.793955 0.000000 4.053951 7.241357 8.360259 7.470463 6.540112 5.730181 6.370090 4.640069 4.450886 5.363377 5.305213 6.594593 5.579690 6.471095 5.741606 5.224236 7.474305 5.320527 4.877037 3.784779 5.925873 2.424113 7.363344 2.794559 1.396997 2.418226 0.000000 4.147352 7.696210 8.487134 7.289358 6.765698 6.333826 6.538183 4.902436 5.038709 5.321653 5.725991 6.863621 5.674168 6.770620 6.125464 5.979029 7.522465 5.620737 5.328176 4.282847 6.463914 2.799188 7.906249 2.419811 2.419660 1.397225 1.395645 0.000000 2.683054 3.859363 6.639120 5.568847 3.178843 4.613943 3.512847 1.012440 4.073789 2.670876 3.789208 4.361523 2.110535 3.110195 5.096638 3.614587 5.543890 2.079749 2.608661 2.791370 3.935498 2.533997 5.011501 3.026330 2.924202 3.740063 3.657892 4.013593 0.000000 2.426084 4.136310 4.579650 2.672124 4.831930 7.822532 2.172242 3.314102 7.342871 1.088280 3.499648 3.087564 2.253274 2.935116 4.539454 4.529549 3.305423 4.475522 5.647580 6.025912 6.934391 5.484189 7.699154 5.163099 5.820574 5.201141 5.851670 5.554284 3.462075 0.000000 3.674893 3.033078 2.519582 3.239571 6.280630 9.000551 2.100327 4.894202 8.754041 3.390881 2.178165 1.093215 4.037827 2.810527 3.051893 2.608425 2.171079 5.978880 7.052032 7.598771 8.068413 7.344615 8.543107 7.755218 7.113057 7.934286 7.307632 7.719830 4.967618 4.061828 0.000000 3.851443 3.099788 6.258289 4.752136 2.497969 6.194993 2.813170 2.062628 6.111014 2.241773 4.711945 4.248245 1.093220 2.246393 6.144910 5.012011 5.050174 2.588878 4.014505 4.887430 5.080257 4.975291 5.552167 4.887082 5.719405 5.560516 6.302744 6.232990 2.888790 2.484662 4.824496 0.000000 3.487752 5.876352 3.990717 4.779655 8.106843 9.377844 4.565751 6.041634 8.673723 4.839600 2.201035 3.431223 5.851745 5.377977 1.090825 2.599867 3.956371 7.279737 7.797546 7.672679 8.908285 6.912343 9.829161 7.399105 6.053206 7.112978 5.700871 6.283366 5.461519 5.473001 3.658709 6.871566 0.000000 3.609058 5.607913 2.276879 3.420227 8.221841 10.226291 3.944354 6.287522 9.614574 4.464462 2.176944 2.573456 5.688377 5.047045 1.093612 3.237860 2.494008 7.588296 8.395481 8.481190 9.566745 7.762942 10.372001 8.048146 7.149220 7.756122 6.818512 7.143254 5.923286 4.881474 2.837466 6.571788 1.772471 0.000000 2.704888 6.087295 3.570832 3.684240 7.964234 9.548860 4.198280 5.805728 8.740478 4.115281 2.208730 3.230937 5.440420 5.283831 1.091903 3.405022 3.267041 7.150867 7.787544 7.619434 9.042382 6.666233 10.049125 6.816751 5.984917 6.319260 5.410874 5.598520 5.232479 4.443508 3.908239 6.330838 1.761064 1.760389 0.000000 3.606006 4.516382 4.805022 5.466791 6.775624 7.887504 4.084878 4.977089 7.411816 4.565080 2.202663 3.324613 5.020714 4.349861 2.586347 1.091472 4.546250 5.996685 6.436163 6.504602 7.364664 6.118716 8.132499 6.921767 5.354889 7.041387 5.510716 6.389360 4.513323 5.506044 3.208572 6.100499 2.150589 3.207582 3.468388 0.000000 2.718316 3.687346 5.394044 5.342903 5.179171 6.270585 3.404777 3.308053 5.791892 3.506133 2.215565 3.300276 3.633775 3.348717 3.311280 1.090867 4.719911 4.300385 4.707319 4.806359 5.709729 4.500805 6.570745 5.334178 3.952712 5.654321 4.377069 5.228504 2.802194 4.538855 3.502711 4.720098 3.275907 4.130007 3.901281 1.757126 0.000000 3.537563 2.798382 4.501071 4.935282 5.511245 7.367762 2.911198 4.049320 7.142723 3.730957 2.207083 2.538011 3.857524 2.846798 3.350144 1.092541 4.040796 4.972999 5.700926 6.146218 6.585674 6.047930 7.130396 6.804209 5.664198 7.173202 6.103785 6.852023 3.939639 4.746276 2.204464 4.864171 3.437769 3.734077 4.260923 1.759822 1.758339 0.000000 8.186166 6.272944 11.225048 10.523527 3.986411 2.667853 7.880394 5.241242 3.976931 7.694624 8.603453 8.855919 6.281073 6.633206 10.003125 7.617268 10.288018 4.054923 3.342640 4.236741 2.128403 5.689817 1.093492 6.613350 6.385632 7.957198 7.771015 8.465478 5.622919 8.466711 8.887371 6.392087 10.066262 10.715603 10.462930 8.237707 6.791656 7.303264 0.000000 8.413089 6.745962 11.639380 10.612941 3.625748 2.754267 8.119140 5.272348 4.026355 7.720779 9.137991 9.283161 6.247785 6.909056 10.585750 8.404073 10.583208 3.919800 3.288146 4.229024 2.126405 5.666433 1.094737 6.255801 6.679809 7.648770 8.000313 8.423603 5.770444 8.306948 9.467480 6.085194 10.796762 11.301255 10.918877 9.163642 7.561859 8.150493 1.768618 0.000000 7.292468 5.053834 10.112742 9.241604 2.406731 3.313550 6.643088 4.158070 4.369365 6.468836 7.779184 7.782956 4.953219 5.354806 9.274482 7.022354 9.113157 2.888390 2.808060 4.120211 2.116010 5.448157 1.088259 6.130754 6.322679 7.457820 7.617327 8.115237 4.803888 7.144158 7.869612 4.874911 9.519003 9.899205 9.714619 7.821560 6.302228 6.632607 1.789436 1.773855 0.000000 5.128794 6.940944 9.416355 7.817118 4.520990 4.411968 6.426035 3.703416 3.518521 5.139358 6.809982 7.394383 4.653084 6.125763 7.833023 6.896823 8.217611 3.678037 3.332900 2.704055 4.318723 2.157677 5.601922 1.086199 3.406382 2.156389 3.880756 3.405084 3.425133 5.285594 8.184451 4.684573 8.222920 8.723882 7.574876 7.677453 6.023163 7.350115 6.438482 5.801892 5.817159 0.000000 4.623474 6.448284 8.698011 8.078862 5.667846 4.212358 6.304667 4.122736 3.144668 5.610193 5.404923 6.622264 5.346099 6.001416 6.152241 4.722035 7.846957 4.457364 3.706246 2.710206 4.474760 2.156255 5.826332 3.406159 1.085902 3.879851 2.157966 3.404557 3.265034 6.385616 7.074938 6.134790 5.956722 7.201971 6.203591 4.980118 3.675531 5.366799 6.016876 6.588223 6.171884 4.302058 0.000000 4.904573 8.104042 9.120099 7.461703 6.537765 6.605659 6.884398 5.084662 5.452002 5.461190 6.758147 7.527546 5.683247 7.074932 7.348919 7.234184 8.004041 5.612873 5.484613 4.649780 6.611167 3.406394 7.962242 2.152108 3.880273 1.086322 3.403256 2.157392 4.508597 5.351688 8.486215 5.869760 7.763783 8.242537 6.766776 7.871324 6.524215 7.951938 8.733847 8.252051 8.118361 2.480756 4.966165 0.000000 4.367771 7.682280 8.369918 7.729467 7.376094 6.476361 6.766093 5.395194 5.221382 5.901649 5.333357 6.764738 6.259676 6.963250 5.516095 5.197097 7.616771 6.150507 5.719424 4.654785 6.715192 3.406727 8.122457 3.880816 2.153545 3.403849 1.086260 2.156551 4.385562 6.435704 7.416179 7.078081 5.298514 6.604091 5.179297 5.268773 4.444719 6.160455 8.428834 8.823840 8.376114 4.967011 2.482270 4.302386 0.000000 4.520667 8.433039 8.593611 7.414665 7.730415 7.410826 7.045601 5.793860 6.099425 5.833833 6.058241 7.225098 6.409231 7.453116 6.207034 6.485429 7.700162 6.609341 6.396616 5.369143 7.548071 3.885510 8.985962 3.403613 3.404076 2.156466 2.155374 1.086322 4.908475 5.947812 8.125417 6.967474 6.363340 7.188507 5.521949 6.809535 5.857819 7.430174 9.546458 9.500194 9.171635 4.301837 4.302148 2.485104 2.484977 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.753,1.1859,-.2059;1.3488,-3.1346,.5245;5.9209,-.4559,.189;4.6559,-.1061,-1.662;-1.9032,-2.6812,-1.1164;-5.1213,-.7787,.843;2.511,-1.3215,-.4746;-.7089,-.8434,-.527;-4.6527,.5426,.7103;1.7025,-.3524,-1.2185;2.8737,.4283,1.1281;3.5567,-.783,.3836;.5013,-1.3401,-1.1217;1.4581,-2.1677,-.2019;3.9027,1.4963,1.5845;1.9937,-.1004,2.3028;4.8209,-.4181,-.4575;-1.8752,-1.5556,-.607;-3.089,-.9396,-.0167;-3.4402,.4333,.2072;-4.1904,-1.643,.4028;-2.6628,1.6691,-.0579;-4.5287,-3.0875,.4753;-2.5175,2.1373,-1.3713;-2.0957,2.3897,1.0012;-1.8105,3.314,-1.62;-1.3869,3.5664,.7474;-1.245,4.0295,-.5615;-.6897,.08,-.1122;2.0441,-.125,-2.2264;3.8437,-1.5219,1.1364;.2468,-1.8329,-2.0638;3.7133,1.8257,2.607;4.9114,1.0763,1.5371;3.8889,2.3814,.9452;2.3058,.334,3.2542;.9384,.1408,2.1676;2.0686,-1.1861,2.3996;-4.8459,-3.3528,1.4876;-5.3551,-3.3147,-.2057;-3.6639,-3.6808,.1847;-2.9585,1.581,-2.1934;-2.2109,2.0301,2.0194;-1.703,3.6736,-2.6394;-.9491,4.1206,1.5727;-.6954,4.9459,-.7574; 0.2779555 0.1163128 0.0939378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6474,1.4649,-.0787;1.9524,-2.9085,.2671;6.0214,.5156,.0708;4.6607,.794,-1.7104;-1.3806,-2.8089,-1.4493;-4.855,-1.6807,.6835;2.7886,-.8591,-.5952;-.48,-.9187,-.5796;-4.564,-.3051,.7697;1.8155,.0308,-1.2303;2.9307,.7892,1.1548;3.7718,-.2295,.2774;.7882,-1.1459,-1.216;1.8836,-1.8778,-.3721;3.7785,1.9695,1.695;2.2061,.0294,2.3095;4.9406,.4019,-.5502;-1.5085,-1.7896,-.7606;-2.8036,-1.4348,-.1287;-3.3474,-.1702,.2913;-3.8136,-2.3316,.1394;-2.7457,1.191,.2497;-3.9591,-3.8024,-.0252;-2.5529,1.8442,-.9779;-2.4187,1.851,1.4433;-2.0423,3.1419,-1.007;-1.9101,3.1508,1.4088;-1.7231,3.7974,.1855;-.5918,-.0707,-.0351;2.1114,.4005,-2.2095;4.1945,-.9866,.9405;.6419,-1.6001,-2.1998;3.4952,2.2238,2.7192;4.8366,1.6959,1.6807;3.667,2.8711,1.088;2.5396,.395,3.2849;1.1225,.1521,2.2715;2.4128,-1.0437,2.2766;-4.2505,-4.265,.9227;-4.7408,-4.0269,-.7592;-3.0193,-4.2229,-.377;-2.8126,1.3391,-1.9028;-2.5747,1.3499,2.3932;-1.9023,3.6437,-1.959;-1.6643,3.6566,2.337;-1.3297,4.8088,.1602; 0.000000 4.397670 0.000000 4.478296 5.321612 0.000000 3.491685 4.995382 2.258713 0.000000 5.414140 3.750295 8.255429 7.038882 0.000000 7.263501 6.929791 11.112877 10.119464 4.230037 0.000000 2.640101 2.375452 3.575549 2.735173 4.681122 7.793262 0.000000 3.233931 3.254635 6.689382 5.535175 2.267248 4.617062 3.269119 0.000000 6.514161 7.035118 10.640089 9.615212 4.618059 1.408708 7.498628 4.344634 0.000000 1.846900 3.301587 4.429109 2.984565 4.281023 7.147635 1.463573 2.567953 6.694087 0.000000 1.903899 3.926619 3.286676 3.346912 6.189901 8.181732 2.408271 4.190179 7.583912 2.739941 0.000000 2.740576 3.238474 2.378722 2.405989 6.015169 8.757506 1.457647 4.391715 8.350638 2.483517 1.585876 0.000000 2.974570 2.581056 5.639383 4.359300 2.742933 5.978333 2.114018 1.437005 5.770231 1.562127 3.735728 3.460074 0.000000 3.363844 1.214802 4.800588 4.079403 3.561207 6.823658 1.380726 2.559164 6.734070 2.093746 3.246647 2.589246 1.564521 0.000000 2.818245 5.400818 3.127684 3.709009 7.703027 9.427965 3.771807 5.625877 8.696410 4.021130 1.550411 2.616334 5.207894 4.760830 0.000000 2.841909 3.587049 4.450259 4.771693 5.920165 7.444981 3.092921 4.057130 6.950968 3.561260 1.560726 2.578375 3.977551 3.306392 2.571832 0.000000 3.492425 4.533895 1.251668 1.256260 7.146684 10.090281 2.494689 5.579189 9.621757 3.219654 2.663915 1.565095 4.481225 3.817585 2.974655 3.974173 0.000000 4.584390 3.779634 7.918575 6.755393 1.236775 3.646468 4.399732 1.359806 3.725774 3.818848 5.479525 5.602935 2.428274 3.415369 6.936393 5.150906 6.814499 0.000000 5.312469 4.994741 9.040103 7.948815 2.378379 2.220095 5.640991 2.422528 2.276493 4.969658 6.282951 6.697263 3.763823 4.714309 7.631493 5.760657 7.970124 1.484020 0.000000 5.268668 5.965474 9.396441 8.310563 3.723033 2.169931 6.237845 3.088832 1.314172 5.386255 6.409405 7.119478 4.508593 5.542501 7.571505 5.912165 8.350215 2.666606 1.439307 0.000000 6.654644 5.796228 10.239076 9.219794 2.944729 1.343184 6.804178 3.691403 2.250934 6.256561 7.500433 7.872551 4.941656 5.738115 8.863440 6.820575 9.196951 2.533274 1.377074 2.216334 0.000000 4.413875 6.235195 8.794854 7.671583 4.555098 3.589465 5.961920 3.204949 2.411394 4.933668 5.762080 6.670527 4.483030 5.588720 6.727585 5.487389 7.767937 3.381592 2.653551 1.488783 3.682520 0.000000 7.692882 5.985841 10.874929 9.912961 3.108648 2.409600 7.383674 4.552717 3.637064 7.035053 8.363285 8.521996 5.568829 6.161291 9.805354 7.625120 9.856782 3.255388 2.636518 3.696912 1.487094 5.145987 0.000000 4.312218 6.666027 8.739775 7.326319 4.821598 4.526046 5.998809 3.476957 3.423148 4.736613 5.977547 6.773325 4.490030 5.822588 6.873685 6.062025 7.643006 3.787164 3.396441 2.509937 4.502751 1.403892 5.896480 0.000000 4.358743 6.568273 8.654560 7.821719 5.582017 4.357336 6.214121 3.939725 3.115261 5.328173 5.461332 6.633965 5.131965 5.975663 6.203450 5.045454 7.760926 4.351931 3.662776 2.504907 4.597810 1.402526 6.040668 2.424869 0.000000 4.157851 7.361234 8.548791 7.136987 6.003771 5.833252 6.286062 4.371687 4.625710 4.960996 5.910866 6.842451 5.142016 6.404089 6.523580 6.223717 7.515074 4.966411 4.721968 3.789263 5.866045 2.424887 7.270517 1.394841 2.794908 0.000000 4.208410 7.275810 8.464197 7.645778 6.630769 5.704650 6.494056 4.749691 4.404002 5.529857 5.392080 6.707462 5.712440 6.545997 5.817017 5.243766 7.637093 5.410661 4.918383 3.787294 5.940675 2.425426 7.389289 2.795830 1.396221 2.419341 0.000000 4.107462 7.647612 8.411989 7.305330 6.814236 6.329881 6.530595 4.936880 5.024212 5.358586 5.625552 6.813140 5.719075 6.747410 5.990692 5.843626 7.515047 5.670667 5.351895 4.288522 6.475899 2.800625 7.924709 2.420186 2.419568 1.397724 1.396194 0.000000 2.715528 3.823294 6.639965 5.580542 3.181196 4.613460 3.515997 1.013943 4.059645 2.689618 3.816175 4.377670 2.110707 3.083300 5.124022 3.651736 5.576366 2.078790 2.600300 2.776656 3.939850 2.512365 5.026371 2.898529 3.035746 3.656335 3.768369 4.036200 0.000000 2.426551 4.136252 4.527776 2.627261 4.803396 7.825121 2.156635 3.333508 7.343975 1.087673 3.484294 3.055862 2.264796 2.935738 4.526149 4.535158 3.279853 4.472099 5.644015 6.031452 6.934547 5.501241 7.699788 5.035558 5.997309 5.119973 6.068598 5.654972 3.501032 0.000000 3.679177 3.028905 2.519991 3.227233 6.333526 9.079774 2.085993 4.915890 8.786589 3.377407 2.190139 1.091617 4.034709 2.803116 3.079106 2.619214 2.169496 6.005198 7.093447 7.613691 8.159723 7.306495 8.680009 7.564467 7.213777 7.728795 7.389399 7.646924 4.969851 4.023143 0.000000 3.860630 3.084681 6.210545 4.703377 2.472857 6.207764 2.780652 2.085226 6.131545 2.230982 4.711781 4.220399 1.093428 2.227007 6.144157 5.043404 5.020781 2.594503 4.023405 4.915796 5.085158 5.026514 5.545110 4.854169 5.877841 5.577989 6.488886 6.357414 2.923553 2.482368 4.781129 0.000000 3.437858 5.893521 4.039037 4.798346 8.153399 9.440149 4.581417 6.046434 8.668693 4.819678 2.196404 3.472395 5.845423 5.382982 1.092682 2.577812 4.012149 7.297484 7.821179 7.645066 8.990333 6.790712 9.970615 7.098778 6.061432 6.737297 5.638591 6.010592 5.436412 5.434265 3.736234 6.852795 0.000000 3.649605 5.614021 2.321335 3.513350 8.291149 10.311348 3.987764 6.341183 9.654233 4.513645 2.175094 2.609581 5.732023 5.070030 1.092947 3.176838 2.581053 7.639911 8.452644 8.508241 9.665530 7.732607 10.512141 7.854598 7.260791 7.525492 6.907103 7.048544 5.960876 4.923177 2.855846 6.596773 1.776683 0.000000 2.723464 6.084209 3.482316 3.623917 8.011141 9.669950 4.185638 5.860089 8.828257 4.107279 2.209234 3.206492 5.452733 5.278664 1.092596 3.420755 3.225302 7.205893 7.866980 7.686716 9.161191 6.681894 10.194686 6.633975 6.180764 6.087519 5.593257 5.543099 5.296474 4.404186 3.896390 6.320822 1.763354 1.760779 0.000000 3.640708 4.512777 4.740000 5.441580 6.931496 8.109091 4.085366 5.077194 7.568174 4.587362 2.201325 3.309585 5.069539 4.355415 2.557660 1.093785 4.524643 6.125809 6.599307 6.628567 7.595553 6.146548 8.414766 6.797451 5.485989 6.852660 5.560038 6.273249 4.587496 5.511025 3.184917 6.137118 2.139498 3.088987 3.496878 0.000000 2.742738 3.751487 5.382760 5.365242 5.373763 6.450769 3.466471 3.441388 5.899186 3.571768 2.218682 3.337790 3.736230 3.418816 3.269516 1.091135 4.754140 4.459355 4.867603 4.899493 5.922850 4.486597 6.836343 5.189447 4.013984 5.450022 4.351214 5.073202 2.882521 4.595502 3.536288 4.826392 3.181499 4.065300 3.907403 1.759030 0.000000 3.525190 2.779831 4.507659 4.932185 5.602500 7.467634 2.902210 4.067143 7.175759 3.716161 2.210574 2.550866 3.853363 2.826915 3.359050 1.093368 4.058377 5.015706 5.757529 6.155036 6.707818 5.975953 7.315029 6.602300 5.693596 6.938950 6.085619 6.701924 3.913904 4.722482 2.227772 4.846074 3.470478 3.706144 4.279225 1.761459 1.759249 0.000000 8.283751 6.383260 11.361846 10.579964 3.997870 2.664755 7.965720 5.260369 3.975164 7.738622 8.784582 9.003321 6.300130 6.708400 10.194667 7.877326 10.412771 4.059522 3.347986 4.240479 2.131306 5.699529 1.094290 6.619365 6.405598 7.966260 7.791538 8.481376 5.647646 8.488340 9.059063 6.386522 10.262934 10.894130 10.660103 8.567474 7.085157 7.523919 0.000000 8.451755 6.863144 11.710980 10.608136 3.640116 2.756595 8.170223 5.277076 4.027433 7.724763 9.257966 9.378662 6.251267 6.975012 10.703223 8.609823 10.648322 3.931050 3.296826 4.233126 2.131004 5.676635 1.095555 6.269281 6.692718 7.663821 8.014520 8.439119 5.778407 8.285999 9.590191 6.077641 10.908806 11.420564 11.031088 9.429345 7.812014 8.324023 1.768058 0.000000 7.363329 5.182687 10.217027 9.269788 2.415472 3.310149 6.715195 4.172164 4.364590 6.495978 7.929076 7.905381 4.966788 5.434883 9.426022 7.252833 9.207536 2.889738 2.807396 4.120542 2.115350 5.456866 1.088049 6.114576 6.369154 7.455950 7.667532 8.143852 4.821892 7.145517 8.015513 4.858619 9.673941 10.048934 9.857862 8.101622 6.581023 6.830556 1.790789 1.774269 0.000000 4.820237 6.742075 9.089127 7.495547 4.411596 4.469898 6.157489 3.505649 3.593481 4.856271 6.529637 7.111104 4.428593 5.894509 7.535558 6.681721 7.925863 3.576900 3.292722 2.716280 4.318168 2.158661 5.592360 1.085360 3.407827 2.155439 3.881154 3.404629 3.226074 5.022010 7.911531 4.545364 7.869821 8.454484 7.299089 7.513289 5.858207 7.102825 6.438698 5.815437 5.771182 0.000000 4.893917 6.568834 8.943335 8.336625 5.786746 4.160271 6.525003 4.286253 3.054812 5.843315 5.670805 6.873861 5.528562 6.159685 6.421500 4.960548 8.126639 4.576013 3.763958 2.706554 4.490870 2.156112 5.857574 3.407165 1.085242 3.880117 2.157321 3.404287 3.441917 6.636699 7.307018 6.336025 6.141200 7.453545 6.555652 5.278628 3.888366 5.533449 6.041337 6.598450 6.239228 4.302562 0.000000 4.569838 7.921254 8.757330 7.159283 6.493724 6.637118 6.643796 4.974094 5.488507 5.235152 6.418863 7.224885 5.543593 6.880290 6.958977 6.939914 7.701914 5.577864 5.473008 4.658128 6.615188 3.406743 7.963300 2.150400 3.880204 1.085309 3.403676 2.157514 4.383563 5.166335 8.186476 5.833400 7.282569 7.902812 6.395203 7.601557 6.264045 7.650714 8.738759 8.266455 8.101486 2.478510 4.965396 0.000000 4.648321 7.775984 8.606473 8.036211 7.497986 6.434514 6.986982 5.553619 5.153678 6.162915 5.543772 6.992483 6.457795 7.110302 5.734349 5.304443 7.909049 6.267462 5.770707 4.654273 6.731130 3.406732 8.153715 3.881143 2.151351 3.404401 1.085319 2.156888 4.546429 6.747475 7.604939 7.316737 5.368368 6.821764 5.531659 5.404568 4.477963 6.222523 8.452278 8.836751 8.443286 4.966456 2.480524 4.302650 0.000000 4.483525 8.386912 8.513438 7.449979 7.786026 7.403756 7.046716 5.837235 6.081435 5.886882 5.941130 7.171007 6.468220 7.437661 6.042478 6.321684 7.696871 6.664732 6.421708 5.373840 7.560090 3.886074 9.005539 3.402982 3.403010 2.156057 2.155103 1.085452 4.938797 6.073665 8.044398 7.108499 6.042422 7.072860 5.438982 6.649569 5.670582 7.262078 9.562711 9.515746 9.204042 4.300418 4.301127 2.485241 2.485512 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7639,1.1511,-.3011;1.3137,-3.0871,.7829;5.9098,-.4779,.1605;4.6283,-.2843,-1.6893;-1.942,-2.7256,-1.0432;-5.1857,-.6833,.7458;2.4938,-1.3849,-.3803;-.7368,-.8925,-.4709;-4.6641,.6183,.6108;1.6915,-.4665,-1.1895;2.9047,.491,1.0729;3.5647,-.789,.4089;.4779,-1.4344,-1.0149;1.4264,-2.1841,-.022;3.9386,1.5874,1.4376;2.0533,.0722,2.3121;4.8295,-.5134,-.4707;-1.898,-1.5967,-.5399;-3.1172,-.9272,-.0228;-3.4393,.4637,.16;-4.2676,-1.5827,.3558;-2.6133,1.6773,-.0875;-4.6616,-3.0145,.4347;-2.3037,2.0692,-1.3996;-2.1858,2.4675,.9895;-1.5783,3.2386,-1.6274;-1.462,3.6384,.7559;-1.1593,4.0257,-.551;-.7053,.0428,-.0804;2.0526,-.3246,-2.2056;3.8473,-1.4815,1.2041;.2623,-2.0192,-1.9133;3.6964,2.0569,2.3941;4.9342,1.142,1.5069;3.9868,2.3776,.6847;2.4383,.5382,3.2237;1.007,.3664,2.2157;2.0736,-1.0099,2.4668;-5.0339,-3.2527,1.4358;-5.4654,-3.2271,-.2786;-3.8054,-3.6404,.1919;-2.64,1.4641,-2.2355;-2.4314,2.1697,2.0037;-1.3484,3.5396,-2.6445;-1.1392,4.2471,1.5944;-.5985,4.9373,-.7313; 0.2789949 0.1159853 0.0933878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6438,1.4408,-.2297;1.9134,-2.8745,.4766;6.0157,.5161,.0581;4.6992,.6065,-1.7781;-1.404,-2.8506,-1.4702;-4.8824,-1.6872,.6247;2.7898,-.9165,-.549;-.4889,-.9644,-.6042;-4.5629,-.3224,.7699;1.8334,-.0762,-1.2707;2.9215,.8709,1.0639;3.7642,-.2187,.2805;.797,-1.2401,-1.1754;1.8713,-1.9045,-.2542;3.7697,2.0862,1.5048;2.1967,.2211,2.2809;4.9496,.3449,-.5745;-1.5326,-1.8128,-.8091;-2.8264,-1.4485,-.1822;-3.3452,-.192,.2941;-3.8542,-2.3342,.0535;-2.7199,1.1572,.3243;-4.025,-3.7951,-.164;-2.373,1.8119,-.8686;-2.5322,1.8099,1.5518;-1.8544,3.1061,-.8299;-2.0118,3.1046,1.5848;-1.6763,3.7547,.3954;-.5908,-.1213,-.0504;2.1547,.2196,-2.2662;4.1774,-.9217,1.0064;.68,-1.7811,-2.1176;3.378,2.5284,2.4244;4.8001,1.7624,1.6725;3.7969,2.8682,.7421;2.6188,.5882,3.2217;1.1289,.447,2.2934;2.3011,-.8671,2.2796;-4.3238,-4.2861,.7672;-4.8111,-3.9796,-.9044;-3.092,-4.2174,-.5318;-2.5251,1.3137,-1.8208;-2.8043,1.3049,2.4729;-1.5985,3.6106,-1.756;-1.874,3.6045,2.5382;-1.2758,4.7633,.4219; 0.000000 4.381073 0.000000 4.477822 5.338554 0.000000 3.525452 4.996221 2.261150 0.000000 5.407789 3.846488 8.289809 7.021027 0.000000 7.287439 6.900310 11.133007 10.141108 4.223960 0.000000 2.640455 2.377832 3.581439 2.734199 4.709286 7.799676 0.000000 3.236388 3.253832 6.703726 5.546376 2.268216 4.619053 3.279539 0.000000 6.529285 6.967153 10.635578 9.650970 4.624780 1.409230 7.493642 4.347151 0.000000 1.849594 3.299970 4.428088 2.989414 4.268153 7.161671 1.463414 2.574107 6.718369 0.000000 1.905438 3.922936 3.272907 3.362681 6.243460 8.224191 2.411140 4.216850 7.584575 2.744354 0.000000 2.740477 3.243109 2.378724 2.406868 6.058239 8.777213 1.457553 4.407716 8.342116 2.480852 1.584667 0.000000 2.966257 2.578163 5.642712 4.358951 2.743139 5.974596 2.113896 1.433762 5.775315 1.561311 3.739559 3.459408 0.000000 3.353168 1.215220 4.809580 4.077284 3.619598 6.814190 1.380855 2.564575 6.704578 2.092193 3.247034 2.590559 1.563459 0.000000 2.818605 5.395525 3.098795 3.718994 7.745293 9.480127 3.767506 5.647149 8.704823 4.016075 1.546221 2.609812 5.204295 4.756423 0.000000 2.845486 3.594216 4.428605 4.784003 6.039118 7.516557 3.107107 4.116057 6.947720 3.582480 1.558377 2.579150 4.005026 3.324268 2.560339 0.000000 3.499682 4.548434 1.251400 1.256883 7.168052 10.111171 2.501247 5.593954 9.630139 3.220671 2.659799 1.566449 4.485235 3.825965 2.957631 3.968259 0.000000 4.583795 3.828142 7.946771 6.754755 1.237199 3.645974 4.421992 1.360463 3.727908 3.815510 5.527085 5.637756 2.426703 3.450062 6.976410 5.252817 6.835840 0.000000 5.322964 4.993295 9.060900 7.962723 2.376557 2.221542 5.653299 2.424131 2.278167 4.978108 6.322248 6.720359 3.762817 4.720399 7.671347 5.838362 7.989771 1.483140 0.000000 5.275486 5.906043 9.390548 8.345258 3.734826 2.169813 6.234877 3.092220 1.313861 5.411011 6.402587 7.109451 4.518298 5.517736 7.568224 5.901758 8.357362 2.670091 1.440421 0.000000 6.675313 5.808287 10.273216 9.228412 2.931237 1.342406 6.820297 3.692454 2.250060 6.261035 7.563310 7.909985 4.933655 5.749929 8.931456 6.935761 9.223830 2.531021 1.377072 2.214935 0.000000 4.407900 6.143707 8.763110 7.730867 4.584135 3.585731 5.951447 3.215727 2.405064 4.979711 5.696834 6.628624 4.512684 5.548733 6.661235 5.373812 7.764564 3.393400 2.656659 1.487372 3.681018 0.000000 7.717205 6.043317 10.929331 9.904096 3.077044 2.408456 7.407869 4.550876 3.636145 7.026753 8.457698 8.582560 5.550006 6.192679 9.906170 7.798508 9.891974 3.249321 2.635040 3.695204 1.486894 5.144656 0.000000 4.084273 6.491977 8.538652 7.231664 4.800011 4.557509 5.848205 3.365744 3.469181 4.628265 5.714194 6.565803 4.411106 5.674900 6.591066 5.773472 7.473917 3.721365 3.362641 2.512478 4.498269 1.404247 5.887679 0.000000 4.555143 6.546957 8.773330 8.051677 5.667929 4.314239 6.337994 4.064526 3.046578 5.530097 5.555358 6.736170 5.274761 6.037360 6.308171 5.041687 7.914814 4.438102 3.702798 2.500084 4.600657 1.402853 6.048851 2.425609 0.000000 3.920560 7.188210 8.332725 7.077888 6.007891 5.853239 6.150474 4.299383 4.652896 4.890911 5.602776 6.622343 5.102751 6.270458 6.174277 5.866139 7.347316 4.929427 4.702009 3.789858 5.863122 2.424716 7.265115 1.394753 2.794959 0.000000 4.407301 7.237695 8.571569 7.911205 6.720571 5.667706 6.616439 4.864950 4.349228 5.749485 5.440366 6.790242 5.863749 6.599367 5.871114 5.148860 7.793536 5.490029 4.951410 3.782998 5.942990 2.425358 7.397068 2.796505 1.395709 2.419784 0.000000 4.094873 7.539157 8.352754 7.435185 6.869126 6.320344 6.531290 4.967872 5.009557 5.456159 5.468298 6.737931 5.790707 6.710788 5.802910 5.571514 7.514601 5.698132 5.360093 4.286294 6.475756 2.800244 7.926544 2.420270 2.419144 1.397774 1.396419 0.000000 2.732385 3.758810 6.638005 5.612349 3.182154 4.618015 3.508460 1.013890 4.060907 2.714322 3.816023 4.368631 2.107854 3.046880 5.128913 3.649983 5.584578 2.079338 2.603274 2.776752 3.944340 2.511605 5.030283 2.753785 3.172645 3.552500 3.885787 4.049775 0.000000 2.428950 4.141840 4.516283 2.619571 4.766962 7.843155 2.154698 3.339621 7.391765 1.087152 3.478804 3.044379 2.272446 2.939440 4.506997 4.547322 3.269337 4.455330 5.651345 6.080586 6.928969 5.599290 7.663320 4.998996 6.250903 5.144728 6.365036 5.853055 3.544560 0.000000 3.678088 3.036442 2.519078 3.218867 6.403570 9.100097 2.084363 4.936607 8.763990 3.375528 2.189545 1.091727 4.035930 2.805850 3.076005 2.617897 2.167911 6.057509 7.123456 7.591359 8.210367 7.235996 8.769555 7.341422 7.264816 7.481777 7.406173 7.517137 4.949020 4.012911 0.000000 3.856706 3.073542 6.203239 4.687238 2.430146 6.202366 2.767601 2.079321 6.160605 2.225820 4.709543 4.207708 1.092789 2.215138 6.133883 5.065191 5.013046 2.570702 4.018842 4.954108 5.057520 5.114275 5.478089 4.877620 6.056231 5.653866 6.695024 6.520195 2.939917 2.489961 4.767572 0.000000 3.351797 5.927138 4.075111 4.806296 8.183468 9.446963 4.588498 6.027080 8.597811 4.777422 2.192408 3.505982 5.815654 5.394070 1.093021 2.596154 4.028785 7.308570 7.817011 7.559118 9.031703 6.593567 10.074293 6.665712 6.017329 6.188832 5.485162 5.582654 5.375592 5.369266 3.814866 6.817731 0.000000 3.699147 5.591414 2.374281 3.640431 8.345428 10.331914 4.018975 6.371207 9.634642 4.565524 2.166630 2.633437 5.757596 5.073025 1.092975 3.085999 2.660912 7.683897 8.480183 8.489111 9.710835 7.663822 10.589626 7.610094 7.333446 7.235286 6.943444 6.895185 5.964731 4.989118 2.834707 6.625432 1.781750 0.000000 2.759949 6.049517 3.305081 3.504435 8.040357 9.802817 4.123665 5.905036 8.947949 4.071399 2.204313 3.121329 5.436352 5.242034 1.092689 3.454782 3.070700 7.260880 7.959668 7.782939 9.277829 6.750566 10.315134 6.463580 6.467806 5.870628 5.874243 5.555282 5.368097 4.331490 3.818086 6.285632 1.766594 1.759224 0.000000 3.686426 4.474735 4.642432 5.415358 7.072614 8.257744 4.063383 5.167789 7.643138 4.608637 2.197104 3.257804 5.098610 4.342112 2.552672 1.094523 4.461233 6.264633 6.736873 6.689468 7.776778 6.100877 8.649634 6.568614 5.551054 6.539444 5.518546 6.038419 4.638044 5.519794 3.101016 6.154718 2.230830 2.921750 3.568507 0.000000 2.760314 3.866300 5.374201 5.417556 5.608422 6.593595 3.563271 3.606356 5.942210 3.670544 2.214625 3.382260 3.871566 3.545569 3.206698 1.091492 4.778389 4.670708 5.036517 4.941999 6.130579 4.381269 7.113142 4.911771 3.976367 5.072094 4.174838 4.734237 2.962081 4.679159 3.580896 4.962172 3.067270 3.948854 3.922606 1.761073 0.000000 3.472105 2.725941 4.543855 4.938392 5.632315 7.417157 2.870953 4.013738 7.049146 3.667272 2.209861 2.560798 3.786639 2.771482 3.388096 1.093193 4.077943 5.013113 5.717532 6.023179 6.707917 5.756019 7.386714 6.239899 5.572878 6.536309 5.904087 6.382100 3.787911 4.676218 2.268164 4.774826 3.565193 3.678020 4.307404 1.762480 1.760960 0.000000 8.330939 6.401497 11.422275 10.575014 3.948724 2.662090 7.980641 5.255547 3.970947 7.732194 8.898120 9.066261 6.266937 6.715297 10.327405 8.069876 10.451897 4.048850 3.345961 4.235958 2.130726 5.691970 1.094295 6.608147 6.402076 7.955711 7.786872 8.473663 5.652404 8.454271 9.145851 6.295627 10.416430 10.984028 10.822643 8.830800 7.379922 7.606968 0.000000 8.455963 6.953210 11.762529 10.594450 3.633689 2.756532 8.202670 5.278552 4.029928 7.714924 9.337822 9.438511 6.247358 7.027402 10.780978 8.769366 10.680911 3.931078 3.296521 4.234552 2.130880 5.680680 1.095574 6.283941 6.689164 7.678245 8.013596 8.446152 5.781644 8.246909 9.684800 6.038008 10.977142 11.488529 11.122099 9.648496 8.068758 8.391024 1.767966 0.000000 7.384843 5.279611 10.281257 9.248085 2.366130 3.308348 6.744854 4.166961 4.362267 6.477281 8.037399 7.978619 4.939979 5.482873 9.537675 7.455369 9.245779 2.879460 2.803504 4.117075 2.114287 5.455124 1.088126 6.081441 6.401840 7.433360 7.697945 8.149840 4.823532 7.086902 8.128493 4.762189 9.803439 10.144090 9.964230 8.354429 6.896010 6.943668 1.791491 1.775009 0.000000 4.464050 6.520677 8.781290 7.258956 4.326783 4.532423 5.902497 3.288790 3.679782 4.607694 6.179218 6.805814 4.239624 5.669214 7.161103 6.349279 7.639535 3.432724 3.225782 2.722537 4.311209 2.159571 5.576294 1.085372 3.408889 2.155097 3.881826 3.404518 2.989162 4.826651 7.610075 4.465275 7.371824 8.127898 6.996583 7.239669 5.570464 6.697883 6.425820 5.838258 5.707593 0.000000 5.206555 6.611230 9.178502 8.652204 5.897174 4.084966 6.734973 4.469813 2.939544 6.117950 5.912469 7.090316 5.723241 6.292741 6.690679 5.120676 8.386311 4.701945 3.825090 2.698241 4.494291 2.155314 5.869689 3.407118 1.085106 3.880033 2.157645 3.404414 3.646986 6.944692 7.473400 6.537265 6.302376 7.660049 7.001020 5.521265 4.029671 5.551554 6.039644 6.584785 6.293402 4.302735 0.000000 4.189253 7.705453 8.416756 6.977496 6.470402 6.672239 6.419341 4.846510 5.534979 5.060203 5.990619 6.897006 5.440953 6.686656 6.463306 6.495291 7.411962 5.505806 5.438695 4.659765 6.610824 3.406497 7.954084 2.150028 3.880186 1.085245 3.404098 2.157643 4.225095 5.083882 7.844276 5.864530 6.588766 7.490786 5.991766 7.190105 5.817664 7.179327 8.726517 8.286019 8.062732 2.477608 4.965242 0.000000 4.971755 7.782777 8.828197 8.415822 7.612881 6.380700 7.191744 5.715624 5.077089 6.465301 5.713367 7.176586 6.662926 7.223183 5.935110 5.299488 8.177749 6.377103 5.817257 4.649039 6.735160 3.406752 8.165918 3.881817 2.150964 3.404812 1.085316 2.157162 4.714767 7.125397 7.710535 7.563348 5.362350 6.977614 5.993936 5.454440 4.364353 6.123212 8.449764 8.831549 8.490614 4.967130 2.481448 4.303066 0.000000 4.470746 8.277048 8.446118 7.603914 7.846468 7.393051 7.052038 5.871866 6.065442 5.996049 5.760185 7.088117 6.548870 7.404127 5.813542 6.012152 7.698710 6.695190 6.430846 5.371521 7.560269 3.885676 9.008187 3.402879 3.402582 2.155886 2.155321 1.085439 4.954928 6.296018 7.899227 7.287202 5.537370 6.891021 5.424569 6.359115 5.283568 6.924365 9.555136 9.523433 9.212023 4.299975 4.301523 2.485150 2.485884 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7716,1.0867,-.4809;1.256,-2.9567,1.125;5.9034,-.4902,.2207;4.6504,-.5722,-1.6597;-1.9759,-2.7834,-.9536;-5.2198,-.618,.6681;2.4825,-1.4449,-.2403;-.7509,-.9407,-.4547;-4.6637,.6706,.5411;1.7018,-.6282,-1.1704;2.9085,.5978,.9679;3.554,-.7627,.4745;.473,-1.5489,-.8879;1.3982,-2.174,.2064;3.9539,1.7155,1.1885;2.0622,.3589,2.2545;4.833,-.6079,-.4166;-1.9263,-1.6214,-.5316;-3.1431,-.9146,-.0629;-3.4357,.4848,.1125;-4.3158,-1.5392,.299;-2.58,1.6813,-.1075;-4.7416,-2.9613,.3832;-2.105,1.9949,-1.3912;-2.2961,2.5405,.9645;-1.3641,3.1586,-1.597;-1.5534,3.7032,.7531;-1.0903,4.0151,-.5269;-.7084,.0065,-.0954;2.0849,-.6129,-2.1877;3.8247,-1.3535,1.3518;.2745,-2.2516,-1.701;3.6344,2.4056,1.9736;4.9073,1.2635,1.4735;4.131,2.2988,.2816;2.5297,.8417,3.1184;1.0518,.7618,2.164;1.9705,-.7056,2.4862;-5.1365,-3.1819,1.3797;-5.5375,-3.163,-.3421;-3.894,-3.6064,.1608;-2.3301,1.3373,-2.2248;-2.667,2.2997,1.9553;-1.0091,3.4006,-2.5936;-1.342,4.3651,1.5868;-.5166,4.9217,-.691; 0.2807717 0.1160425 0.0930155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7035,1.3828,-.4088;1.762,-2.772,.7646;6.0762,.3211,.1229;4.8696,.201,-1.7957;-1.4562,-2.8188,-1.621;-4.8267,-1.7685,.6584;2.7925,-1.0175,-.4737;-.5042,-.9648,-.7133;-4.5004,-.4229,.9127;1.9,-.2251,-1.317;2.9865,.9408,.9298;3.7773,-.2715,.3001;.8107,-1.3285,-1.1392;1.8058,-1.9025,-.084;3.8802,2.1544,1.1978;2.2827,.524,2.2451;5.0293,.1497,-.5489;-1.575,-1.7647,-.9824;-2.849,-1.4279,-.3018;-3.3346,-.2285,.3385;-3.8502,-2.342,-.0596;-2.7522,1.129,.4516;-4.0241,-3.7836,-.3773;-2.2094,1.7867,-.6651;-2.8318,1.804,1.6801;-1.7776,3.1078,-.5554;-2.3786,3.118,1.7885;-1.8615,3.7751,.6693;-.5857,-.1827,-.0741;2.2879,-.0297,-2.3128;4.1312,-.9136,1.1102;.7364,-1.9894,-2.0032;3.3071,2.96,1.6669;4.6949,1.8391,1.8536;4.3349,2.5326,.2789;2.9686,.6603,3.0903;1.3947,1.1329,2.4316;1.9768,-.5248,2.2329;-4.2394,-4.3483,.5349;-4.8683,-3.9225,-1.0614;-3.1192,-4.1578,-.8519;-2.1593,1.2767,-1.6218;-3.2472,1.2905,2.5405;-1.3794,3.6162,-1.4276;-2.4405,3.6313,2.7428;-1.5216,4.8028,.751; 0.000000 4.317772 0.000000 4.530998 5.347097 0.000000 3.652977 5.005124 2.269699 0.000000 5.395116 4.006213 8.344849 7.011761 0.000000 7.328950 6.665486 11.114191 10.194072 4.202316 0.000000 2.636637 2.381910 3.595869 2.747165 4.755241 7.739347 0.000000 3.237000 3.253609 6.756791 5.604316 2.273264 4.605564 3.305845 0.000000 6.595102 6.690069 10.632037 9.773462 4.628963 1.407733 7.447239 4.348169 0.000000 1.857100 3.292256 4.451101 3.037979 4.252482 7.178587 1.461444 2.586832 6.780472 0.000000 1.906031 3.913064 3.252896 3.394375 6.354413 8.274017 2.417106 4.303003 7.610035 2.754576 0.000000 2.745864 3.245028 2.380601 2.410156 6.129372 8.740604 1.457809 4.454122 8.301685 2.478226 1.578457 0.000000 2.946499 2.571608 5.660304 4.386871 2.755369 5.933403 2.113559 1.429242 5.765225 1.560627 3.763543 3.462606 0.000000 3.302932 1.215789 4.819031 4.091604 3.720564 6.675268 1.381493 2.571304 6.553658 2.083940 3.241329 2.587401 1.559857 0.000000 2.813269 5.380050 3.055922 3.708909 7.820258 9.565083 3.746782 5.710099 8.772598 3.988449 1.530857 2.588709 5.197525 4.733398 0.000000 2.848908 3.650664 4.351478 4.808841 6.332556 7.636546 3.166736 4.328497 6.977256 3.660115 1.548947 2.578715 4.129455 3.397134 2.511428 0.000000 3.549830 4.575745 1.255633 1.258046 7.212714 10.113270 2.524183 5.647063 9.658125 3.243969 2.643060 1.570293 4.508900 3.849504 2.896644 3.935858 0.000000 4.580962 3.898993 8.007061 6.786619 1.238149 3.642226 4.460083 1.363447 3.734936 3.815486 5.637704 5.702822 2.430343 3.500872 7.062095 5.526104 6.889874 0.000000 5.351386 4.919889 9.104854 8.028800 2.369605 2.224695 5.659038 2.425252 2.282979 5.003010 6.417210 6.753367 3.755623 4.684042 7.769487 6.052425 8.038553 1.483171 0.000000 5.342095 5.711967 9.429306 8.488131 3.752070 2.167978 6.230888 3.107977 1.313948 5.490135 6.455491 7.112182 4.536226 5.422640 7.646657 5.979664 8.419419 2.683488 1.443714 0.000000 6.696343 5.688682 10.279063 9.247502 2.897755 1.340873 6.786146 3.676957 2.247449 6.255188 7.648308 7.911777 4.890534 5.673162 9.031039 7.151175 9.235531 2.522216 1.377245 2.211628 0.000000 4.545168 5.974473 8.871389 8.000232 4.643388 3.569552 6.017303 3.285492 2.382666 5.157946 5.761667 6.679767 4.611343 5.500260 6.752635 5.378996 7.906521 3.437467 2.667352 1.481510 3.676296 0.000000 7.713508 5.983761 10.913899 9.848112 3.011902 2.403664 7.357024 4.521927 3.631135 6.974232 8.554303 8.582270 5.475672 6.132860 10.010952 8.075173 9.872387 3.231049 2.633581 3.691374 1.486349 5.141822 0.000000 3.942083 6.212733 8.451034 7.342012 4.763644 4.608814 5.737570 3.237387 3.552501 4.621619 5.500565 6.403796 4.364676 5.483615 6.378825 5.499355 7.422467 3.621613 3.297668 2.516801 4.483910 1.405026 5.865482 0.000000 5.011021 6.548388 9.163861 8.600161 5.844697 4.217344 6.650783 4.337301 2.886530 5.957313 5.929646 7.063474 5.570368 6.193390 6.738498 5.302468 8.336869 4.626519 3.791236 2.486745 4.610135 1.403988 6.072529 2.426407 0.000000 3.887843 6.988828 8.361076 7.360224 6.030264 5.877831 6.157196 4.269943 4.694156 5.021219 5.440392 6.558082 5.169222 6.177896 5.999478 5.568232 7.421924 4.895443 4.667429 3.788742 5.851729 2.424803 7.250507 1.394216 2.794446 0.000000 4.950020 7.272207 9.059830 8.596042 6.908024 5.580953 6.997159 5.142056 4.219745 6.255089 5.853354 7.183254 6.205953 6.798590 6.360112 5.353998 8.315791 5.671360 5.025442 3.770290 5.949133 2.425403 7.418158 2.796520 1.394108 2.419739 0.000000 4.426570 7.483529 8.673829 8.009862 6.992076 6.286753 6.777549 5.120515 4.964451 5.839098 5.621713 6.950321 6.037998 6.800842 5.989450 5.497922 7.881072 5.787889 5.384122 4.278790 6.473414 2.800405 7.931268 2.419709 2.418329 1.397185 1.397064 0.000000 2.793498 3.594450 6.683846 5.733377 3.178009 4.586608 3.502741 1.013315 4.044226 2.779425 3.876965 4.379985 2.096970 2.945757 5.198563 3.755886 5.644919 2.075223 2.593216 2.780061 3.914068 2.586623 4.988026 2.619919 3.474074 3.532636 4.192601 4.224207 0.000000 2.441724 4.155411 4.517379 2.643023 4.719747 7.903735 2.147779 3.350943 7.525897 1.086434 3.456021 3.017308 2.290483 2.950822 4.430598 4.591464 3.264793 4.438744 5.690954 6.219466 6.935473 5.864083 7.594649 5.122528 6.746657 5.427760 6.964527 6.370756 3.645938 0.000000 3.670751 3.030935 2.506376 3.198703 6.504476 9.009933 2.076402 4.981458 8.647764 3.368025 2.186755 1.092593 4.032064 2.794906 3.079533 2.602297 2.165587 6.137138 7.140171 7.536836 8.192221 7.210270 8.772576 7.116656 7.496284 7.338939 7.687124 7.621728 4.917993 3.986955 0.000000 3.853508 3.053668 6.194472 4.682269 2.375193 6.171016 2.740704 2.062288 6.195204 2.222059 4.717120 4.183725 1.090349 2.198729 6.107486 5.172706 5.011945 2.536781 4.008181 5.015766 4.993960 5.284081 5.340867 4.972712 6.378819 5.865003 7.082767 6.864447 2.955288 2.518617 4.730219 0.000000 3.060609 6.004817 4.124947 4.695006 8.178889 9.462271 4.546152 5.966191 8.542239 4.585662 2.173290 3.539968 5.700632 5.381769 1.094258 2.705125 3.971608 7.292284 7.812018 7.486282 9.073053 6.445576 10.168634 6.103030 6.246875 5.551124 5.689290 5.326780 5.297374 5.080836 3.999213 6.676424 0.000000 3.778183 5.572269 2.684650 4.003915 8.461941 10.251991 4.146720 6.440586 9.516013 4.703703 2.139860 2.776598 5.837545 5.108850 1.092337 2.775113 2.955998 7.768021 8.498795 8.428754 9.703670 7.611150 10.611851 7.349554 7.528813 7.021837 7.188534 6.938105 5.974015 5.161838 2.906458 6.723198 1.793663 0.000000 2.952803 5.915682 2.819085 3.166484 8.110757 10.128094 3.943225 6.052552 9.338029 4.010084 2.185333 2.859064 5.416557 5.118431 1.092735 3.480226 2.616487 7.415221 8.223849 8.151643 9.532760 7.226860 10.497497 6.653997 7.338686 6.195932 6.906028 6.331799 5.631197 4.180028 3.550899 6.213359 1.779157 1.757897 0.000000 3.790235 4.318056 4.310129 5.262866 7.340246 8.519352 3.943056 5.400783 7.854968 4.620586 2.178734 3.050757 5.147830 4.242177 2.577812 1.096934 4.213213 6.565987 7.050655 6.934937 8.089022 6.317478 8.981632 6.494876 6.077981 6.465915 6.027284 6.236446 4.832978 5.489325 2.783808 6.160115 2.725680 2.428790 3.643652 0.000000 2.868059 4.261703 5.282560 5.551024 6.337754 7.089949 3.875404 4.230407 6.283229 4.018877 2.196877 3.491754 4.376067 3.963694 2.957026 1.092719 4.802198 5.373170 5.660233 5.347998 6.766848 4.595379 7.837373 4.796513 4.344957 4.783960 4.311883 4.548620 3.454224 4.965778 3.663722 5.463476 2.753316 3.424078 3.903643 1.770426 0.000000 3.269899 2.692925 4.687498 5.012472 5.647999 7.093123 2.869400 3.876687 6.611073 3.563319 2.205866 2.653622 3.657373 2.700947 3.445757 1.092669 4.184691 4.948801 5.525259 5.646912 6.520088 5.317120 7.310435 5.591557 5.371384 5.921668 5.695366 5.972143 3.464960 4.583141 2.460339 4.650561 3.772846 3.622181 4.327463 1.767323 1.768141 0.000000 8.309930 6.209162 11.330652 10.445142 3.838426 2.648721 7.845933 5.192088 3.952172 7.623783 8.963482 8.996849 6.117634 6.550535 10.423710 8.318814 10.359336 4.009485 3.340988 4.222564 2.128385 5.676256 1.094275 6.572616 6.414354 7.927382 7.796085 8.465321 5.574276 8.328591 9.066162 6.063426 10.566121 10.947333 10.996880 9.141736 8.086017 7.492839 0.000000 8.471213 6.972684 11.797968 10.600405 3.629593 2.756661 8.214144 5.283417 4.034776 7.716582 9.450609 9.483165 6.243893 7.041274 10.888988 9.046647 10.714875 3.938005 3.298102 4.237594 2.130229 5.681951 1.095429 6.310444 6.667509 7.696351 7.992970 8.443230 5.770710 8.242048 9.734503 6.003084 11.029500 11.538950 11.320953 9.982751 8.773975 8.321724 1.767749 0.000000 7.358922 5.325354 10.274516 9.149337 2.269368 3.302313 6.704673 4.129496 4.355530 6.393323 8.151664 7.999550 4.850962 5.471008 9.645616 7.790513 9.221984 2.851002 2.797847 4.111278 2.111659 5.457479 1.088112 6.016614 6.483564 7.394383 7.775355 8.174701 4.777532 6.957899 8.181892 4.570929 9.914893 10.214806 10.079893 8.707253 7.690759 6.977332 1.792839 1.777232 0.000000 4.050264 6.120780 8.472371 7.112882 4.155448 4.646229 5.576972 2.930705 3.846167 4.338922 5.753507 6.429198 3.980082 5.309864 6.722899 5.937335 7.355167 3.162378 3.087512 2.736737 4.288929 2.161577 5.534643 1.085386 3.410732 2.153148 3.881803 3.402903 2.645995 4.686371 7.199472 4.381602 6.597854 7.705550 6.882263 6.991420 5.392808 5.933952 6.373285 5.889312 5.572035 0.000000 5.763398 6.689556 9.680410 9.266736 6.116572 3.923526 7.133755 4.816354 2.674999 6.608374 6.447931 7.536791 6.071731 6.528134 7.304125 5.590627 8.907731 4.953953 3.953077 2.676524 4.507676 2.152792 5.904512 3.405682 1.084661 3.879059 2.158597 3.405090 4.011233 7.478966 7.832337 6.875497 6.819847 7.990645 8.009150 6.271869 4.645877 5.538988 6.066548 6.540359 6.419371 4.302147 0.000000 3.940830 7.448674 8.297408 7.130817 6.438346 6.725295 6.307599 4.718152 5.615292 5.051881 5.636947 6.685066 5.415630 6.512009 6.057473 6.038307 7.338962 5.402822 5.373017 4.660824 6.593666 3.406136 7.928005 2.148772 3.879576 1.085178 3.404351 2.157429 4.110078 5.246409 7.571370 6.019172 5.654194 7.128899 6.061306 6.932059 5.362440 6.466118 8.686980 8.314903 7.987010 2.473687 4.964163 0.000000 5.671101 7.910593 9.505560 9.263000 7.849614 6.260701 7.703386 6.067776 4.901940 7.084742 6.322832 7.736924 7.088025 7.526328 6.672360 5.675559 8.874475 6.613931 5.918806 4.634496 6.746980 3.407100 8.199008 3.881939 2.149778 3.404667 1.085429 2.157632 5.091369 7.830718 8.155350 8.013139 5.885915 7.410623 7.292762 6.181160 4.587817 6.086576 8.472644 8.799205 8.605395 4.967232 2.484200 4.303282 0.000000 4.841725 8.255872 8.843388 8.277017 7.982455 7.356209 7.347580 6.036855 6.017239 6.423606 5.938756 7.350451 6.826751 7.531887 6.032636 5.917131 8.139742 6.792639 6.456902 5.363873 7.558307 3.885949 9.014491 3.402204 3.401844 2.155263 2.156269 1.085557 5.139191 6.873979 8.047341 7.669290 5.248904 6.974498 6.298781 6.541712 4.979674 6.543524 9.548598 9.519218 9.241930 4.297725 4.303038 2.484870 2.486745 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8031,1.0195,-.7012;1.1914,-2.6268,1.529;5.945,-.4623,.3844;4.7861,-.9273,-1.5109;-1.9307,-2.8656,-.97;-5.1598,-.7732,.7195;2.5119,-1.4369,-.0565;-.73,-.9879,-.5224;-4.6377,.5311,.6307;1.7745,-.7854,-1.1372;2.9666,.7812,.7896;3.5785,-.6551,.557;.5244,-1.6347,-.7478;1.391,-2.0351,.4858;4.0286,1.8837,.787;2.1722,.84,2.118;4.9026,-.6605,-.287;-1.9033,-1.672,-.642;-3.1283,-.9875,-.1616;-3.441,.3965,.1051;-4.2641,-1.6514,.2456;-2.6603,1.6379,-.1055;-4.6486,-3.0858,.3089;-1.9932,1.885,-1.3171;-2.6682,2.6249,.8929;-1.3667,3.1119,-1.5315;-2.0217,3.8417,.6806;-1.38,4.0912,-.535;-.7076,-.0584,-.1195;2.2144,-.924,-2.1209;3.8078,-1.0967,1.5298;.3727,-2.4879,-1.4096;3.5736,2.8586,.9871;4.7673,1.6467,1.5559;4.5604,1.9307,-.1665;2.848,1.1024,2.9412;1.3835,1.5952,2.077;1.7093,-.119,2.3627;-4.9725,-3.3459,1.3213;-5.4856,-3.2848,-.3692;-3.7996,-3.698,.0119;-1.9964,1.1328,-2.0996;-3.1804,2.4277,1.8284;-.872,3.3034,-2.4782;-2.0295,4.5981,1.4591;-.8886,5.0441,-.705; 0.2767129 0.1142053 0.0909523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6944,1.3842,-.3728;1.8095,-2.7692,.7872;6.087,.3392,.0402;4.8163,.2434,-1.8351;-1.4442,-2.8058,-1.6086;-4.8776,-1.7591,.598;2.802,-1.0064,-.4701;-.4986,-.9812,-.643;-4.5549,-.4121,.8483;1.8865,-.2154,-1.2918;3.0061,.9485,.9339;3.7954,-.259,.29;.8125,-1.3291,-1.0971;1.8326,-1.9032,-.0653;3.8764,2.1868,1.1912;2.3105,.5097,2.2433;5.0185,.1604,-.5969;-1.5675,-1.7842,-.9211;-2.8622,-1.4387,-.2821;-3.3566,-.2323,.3359;-3.8771,-2.3467,-.0748;-2.7648,1.1212,.4527;-4.057,-3.7866,-.3985;-2.1738,1.7557,-.6521;-2.8734,1.8151,1.6691;-1.7086,3.0659,-.5404;-2.4018,3.1225,1.7765;-1.8216,3.751,.6718;-.5829,-.2115,.0102;2.2408,-.0109,-2.2988;4.169,-.8998,1.0925;.7203,-1.9827,-1.9662;3.2992,2.9667,1.6959;4.7229,1.8976,1.8187;4.2814,2.5991,.2647;3.0182,.5709,3.0777;1.4594,1.1543,2.4769;1.9484,-.5199,2.188;-4.3163,-4.3467,.505;-4.8755,-3.9144,-1.1152;-3.1406,-4.1759,-.8366;-2.0989,1.2331,-1.6003;-3.3266,1.3216,2.522;-1.264,3.5528,-1.4025;-2.4873,3.6497,2.7216;-1.4589,4.7709,.7545; 0.000000 4.313955 0.000000 4.534037 5.340186 0.000000 3.631296 4.999333 2.267281 0.000000 5.379029 4.040702 8.326331 6.967231 0.000000 7.349382 6.765555 11.177443 10.193177 4.213375 0.000000 2.636565 2.381914 3.586357 2.735422 4.750182 7.789959 0.000000 3.236916 3.251145 6.751342 5.582954 2.270575 4.617366 3.305294 0.000000 6.615976 6.787096 10.698905 9.769799 4.630518 1.407482 7.497676 4.358961 0.000000 1.854792 3.293981 4.441349 3.014840 4.231323 7.190769 1.462555 2.587747 6.790435 0.000000 1.901993 3.908363 3.265288 3.382528 6.353218 8.342383 2.415470 4.300364 7.682858 2.749829 0.000000 2.748410 3.239231 2.381499 2.410583 6.127349 8.807139 1.457151 4.453210 8.370323 2.479516 1.579765 0.000000 2.943573 2.572608 5.647724 4.364383 2.744954 5.952729 2.110797 1.430513 5.782199 1.559441 3.758199 3.459349 0.000000 3.304713 1.215420 4.810377 4.079559 3.732741 6.744379 1.381308 2.572633 6.622492 2.087112 3.241613 2.585087 1.560344 0.000000 2.801995 5.384948 3.102432 3.717360 7.814903 9.620467 3.756396 5.704479 8.829392 3.986867 1.535237 2.607737 5.194717 4.741759 0.000000 2.826400 3.622584 4.375457 4.794132 6.318826 7.715132 3.146889 4.294776 7.066107 3.633557 1.546312 2.571207 4.096801 3.373529 2.524191 0.000000 3.549310 4.560260 1.256797 1.257376 7.182444 10.151039 2.508000 5.634170 9.698718 3.230049 2.648440 1.567921 4.489874 3.832889 2.933921 3.939785 0.000000 4.580374 3.910577 8.001524 6.760152 1.237479 3.642078 4.461093 1.365545 3.733299 3.811699 5.641490 5.705642 2.429521 3.508154 7.061641 5.505921 6.874725 0.000000 5.360970 4.973764 9.129786 8.012533 2.374637 2.222372 5.683819 2.434334 2.279654 5.006637 6.450909 6.785514 3.765582 4.722680 7.792549 6.077155 8.047444 1.484537 0.000000 5.350547 5.773040 9.465505 8.469731 3.749775 2.170903 6.259212 3.112394 1.315524 5.490014 6.498893 7.152230 4.542898 5.466307 7.674643 6.025407 8.436028 2.681284 1.442848 0.000000 6.711949 5.767043 10.320388 9.240269 2.912441 1.341211 6.823748 3.688019 2.248082 6.264427 7.697651 7.959857 4.906422 5.726882 9.070384 7.198590 9.256855 2.523263 1.377463 2.215853 0.000000 4.542572 6.014257 8.895827 7.967278 4.627457 3.575006 6.030556 3.279594 2.389946 5.144340 5.793455 6.705793 4.604632 5.527309 6.766567 5.416594 7.912273 3.429571 2.665056 1.481856 3.679872 0.000000 7.734150 6.070979 10.959739 9.850928 3.041934 2.403537 7.401449 4.537872 3.631672 6.991247 8.607197 8.635929 5.499062 6.192378 10.057213 8.123016 9.898631 3.237341 2.636957 3.696274 1.486752 5.145900 0.000000 3.895978 6.197784 8.409853 7.248967 4.717362 4.607230 5.693910 3.208795 3.552465 4.558517 5.476977 6.370048 4.316432 5.457338 6.339406 5.481334 7.367248 3.601464 3.288606 2.515457 4.479272 1.404420 5.858958 0.000000 5.021934 6.612357 9.226083 8.595438 5.842729 4.235332 6.689358 4.336369 2.908829 5.962090 5.988304 7.118767 5.578840 6.243418 6.776931 5.376549 8.375848 4.622678 3.794006 2.490501 4.622602 1.404613 6.087190 2.425065 0.000000 3.799512 6.941750 8.279057 7.226137 5.973858 5.883740 6.077339 4.225299 4.703839 4.925043 5.374415 6.483693 5.097231 6.120260 5.912964 5.516924 7.327932 4.867056 4.657149 3.789752 5.849368 2.425608 7.245103 1.394834 2.793398 0.000000 4.941641 7.309342 9.100611 8.569377 6.893478 5.598935 7.012483 5.129927 4.241583 6.240641 5.889063 7.214528 6.197269 6.824978 6.374473 5.408395 8.334732 5.661191 5.025432 3.773864 5.959524 2.426874 7.430063 2.796156 1.394069 2.419028 0.000000 4.365222 7.464025 8.636297 7.915196 6.952213 6.301158 6.731636 5.086478 4.983273 5.773921 5.588290 6.912073 5.989574 6.772499 5.931620 5.481825 7.828751 5.765437 5.378275 4.282035 6.477945 2.802395 7.934554 2.420346 2.418376 1.396979 1.397096 0.000000 2.806962 3.587407 6.692654 5.723932 3.176857 4.602682 3.510036 1.012987 4.064374 2.791627 3.883230 4.387517 2.102919 2.949967 5.199212 3.725482 5.646439 2.076114 2.605154 2.792852 3.926593 2.594684 5.001801 2.615151 3.479264 3.508740 4.188526 4.203951 0.000000 2.440199 4.161456 4.515133 2.629219 4.676201 7.881548 2.156418 3.344817 7.499746 1.086920 3.457775 3.029929 2.285146 2.955676 4.436773 4.572418 3.262095 4.421088 5.669778 6.190480 6.916001 5.823080 7.584852 5.031981 6.725597 5.306265 6.926780 6.283303 3.653072 0.000000 3.672582 3.025813 2.514190 3.208889 6.514357 9.100756 2.078903 4.980542 8.740938 3.370948 2.189548 1.092815 4.030501 2.794014 3.102010 2.600994 2.167870 6.143689 7.184601 7.592981 8.258115 7.250646 8.844482 7.094110 7.569630 7.275956 7.734517 7.595727 4.922019 4.001160 0.000000 3.850215 3.063631 6.182084 4.663686 2.343128 6.161243 2.743189 2.059055 6.181826 2.222248 4.714567 4.185480 1.091341 2.203798 6.108567 5.144035 4.994214 2.523015 3.995762 4.998455 4.984562 5.256485 5.341772 4.906902 6.368111 5.781057 7.058212 6.804085 2.956605 2.512104 4.735201 0.000000 3.059260 5.995552 4.173400 4.710254 8.169504 9.507773 4.552421 5.956498 8.591934 4.587782 2.177101 3.553571 5.695492 5.382335 1.093735 2.704463 4.011058 7.287320 7.828380 7.508884 9.103129 6.459383 10.203320 6.077254 6.279194 5.485296 5.703673 5.280777 5.292761 5.093541 4.008863 6.675219 0.000000 3.773382 5.597518 2.729940 4.011973 8.479494 10.345596 4.166776 6.450778 9.610133 4.710142 2.152089 2.801444 5.848534 5.133273 1.092739 2.815374 2.990088 7.786695 8.548657 8.486157 9.775508 7.650842 10.691793 7.327337 7.598305 6.949448 7.229390 6.897970 5.989264 5.172773 2.942769 6.738235 1.784715 0.000000 2.928318 5.933217 2.901363 3.200812 8.093498 10.148486 3.965917 6.040822 9.353501 4.009959 2.190601 2.899248 5.414707 5.135873 1.091956 3.487828 2.689482 7.404726 8.224034 8.146276 9.546617 7.201994 10.523644 6.574293 7.333395 6.061853 6.872011 6.224119 5.623691 4.189050 3.597304 6.217071 1.774291 1.761244 0.000000 3.784140 4.226576 4.324070 5.241763 7.299014 8.597707 3.888606 5.349804 7.955382 4.581617 2.176873 3.010583 5.089565 4.171981 2.628030 1.095743 4.203818 6.524235 7.064433 6.985753 8.123766 6.374695 9.007231 6.501663 6.184140 6.454296 6.130277 6.270992 4.794762 5.463460 2.725473 6.102598 2.780009 2.500275 3.690828 0.000000 2.868583 4.286266 5.293101 5.540067 6.387784 7.223201 3.893091 4.257665 6.424734 4.032557 2.194441 3.498113 4.399895 3.993835 2.925940 1.092952 4.806595 5.416952 5.745620 5.449794 6.873572 4.684253 7.944234 4.832387 4.456718 4.774303 4.390096 4.556974 3.481522 4.977519 3.671270 5.488897 2.698111 3.411257 3.865892 1.769552 0.000000 3.201213 2.653483 4.741177 4.999251 5.581085 7.117412 2.833818 3.770292 6.640731 3.493601 2.201761 2.661114 3.568828 2.646547 3.469427 1.092863 4.200401 4.860719 5.485236 5.626386 6.511062 5.283844 7.309331 5.498797 5.382543 5.803067 5.688683 5.895146 3.353445 4.524997 2.505070 4.572181 3.771410 3.698495 4.343983 1.768019 1.767976 0.000000 8.351198 6.331927 11.419382 10.485674 3.884662 2.649404 7.923326 5.217183 3.956690 7.666242 9.046570 9.086024 6.162551 6.641120 10.501312 8.397718 10.424298 4.019432 3.345162 4.228148 2.128137 5.683948 1.094134 6.570218 6.434586 7.927100 7.814786 8.474849 5.593132 8.346017 9.177544 6.087877 10.625451 11.064612 11.055452 9.197631 8.216315 7.531501 0.000000 8.472907 7.044075 11.815407 10.570537 3.639552 2.753261 8.235102 5.289949 4.027874 7.709659 9.485013 9.514276 6.247984 7.081315 10.915092 9.082476 10.712747 3.939297 3.297907 4.239124 2.130000 5.680679 1.095372 6.297882 6.677341 7.686613 7.999945 8.442588 5.779651 8.202441 9.785961 5.980664 11.048868 11.598166 11.321626 10.000406 8.872719 8.306559 1.767583 0.000000 7.382947 5.396167 10.310360 9.156397 2.313251 3.304007 6.745007 4.150173 4.359501 6.416013 8.196108 8.044893 4.878449 5.521996 9.686815 7.820249 9.242917 2.863931 2.806645 4.119881 2.114004 5.464691 1.087869 6.012709 6.499371 7.387990 7.787273 8.176244 4.793313 6.960251 8.239249 4.581766 9.944960 10.284667 10.109446 8.705444 7.781420 6.957914 1.792011 1.776473 0.000000 3.989823 6.082280 8.396358 6.989607 4.091576 4.637516 5.505611 2.894870 3.838481 4.251680 5.706435 6.367304 3.910804 5.258247 6.663779 5.894060 7.267362 3.138121 3.075522 2.734658 4.278325 2.161146 5.520494 1.085228 3.409885 2.152871 3.881292 3.402802 2.641697 4.568208 7.147553 4.292214 6.558171 7.659559 6.786211 6.964676 5.412108 5.814188 6.362620 5.868698 5.561124 0.000000 5.796089 6.791520 9.784739 9.298113 6.135209 3.949427 7.206463 4.828849 2.704816 6.639631 6.539457 7.629135 6.103841 6.611474 7.375863 5.702157 8.984272 4.959438 3.962164 2.682320 4.528029 2.153647 5.929302 3.404808 1.084627 3.877996 2.157385 3.404409 4.023426 7.484159 7.947541 6.887691 6.876796 8.100752 8.038018 6.413218 4.789137 5.597255 6.097351 6.560813 6.445031 4.302187 0.000000 3.809842 7.362679 8.151386 6.936086 6.364454 6.728739 6.179652 4.660429 5.622846 4.912950 5.520303 6.556804 5.313964 6.414437 5.917466 5.943861 7.185180 5.367276 5.359567 4.661394 6.587508 3.406874 7.916808 2.149538 3.878717 1.085345 3.403768 2.157057 4.077887 5.078096 7.454422 5.907378 5.546680 6.997065 5.868582 6.877547 5.312138 6.308553 8.680837 8.299694 7.973429 2.473319 4.963308 0.000000 5.673989 7.962870 9.574325 9.257938 7.842938 6.283161 7.735842 6.059735 4.927779 7.083543 6.377238 7.788620 7.089412 7.567258 6.706623 5.753899 8.917648 6.606289 5.920769 4.638723 6.760794 3.408637 8.215689 3.881742 2.150111 3.404107 1.085594 2.157563 5.087967 7.807673 8.225488 7.999262 5.916220 7.474780 7.277024 6.317933 4.675778 6.111151 8.497123 8.811381 8.621412 4.966885 2.482802 4.302795 0.000000 4.762770 8.218140 8.780177 8.159880 7.936648 7.372392 7.282377 5.996817 6.038003 6.343711 5.880388 7.288609 6.767444 7.486694 5.944266 5.880771 8.064769 6.766778 6.450086 5.367411 7.562776 3.888064 9.017220 3.403150 3.402104 2.155518 2.156542 1.085673 5.113288 6.773248 7.996601 7.600185 5.175034 6.899573 6.156956 6.563709 4.956106 6.454301 9.558104 9.518582 9.241538 4.297779 4.302321 2.484831 2.486788 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7998,1.023,-.6649;1.2273,-2.6308,1.556;5.96,-.4946,.3086;4.7408,-.9111,-1.5571;-1.926,-2.8454,-.9615;-5.2093,-.7537,.6503;2.5188,-1.4383,-.0513;-.7308,-.9839,-.4499;-4.685,.5492,.5573;1.7618,-.7764,-1.1134;2.9908,.7735,.7969;3.5969,-.6645,.5504;.5208,-1.6279,-.7052;1.4095,-2.0416,.5087;4.0384,1.8956,.7769;2.2,.8121,2.1251;4.8941,-.6832,-.3301;-1.9051,-1.6689,-.5784;-3.1457,-.9794,-.1434;-3.4601,.4078,.0988;-4.2963,-1.6402,.2266;-2.6656,1.6418,-.106;-4.6923,-3.0721,.2832;-1.9525,1.8601,-1.296;-2.696,2.648,.8736;-1.2896,3.0698,-1.5028;-2.0271,3.853,.6638;-1.3257,4.0671,-.5253;-.7101,-.062,-.0306;2.1708,-.9065,-2.112;3.8431,-1.1104,1.5173;.35,-2.4724,-1.375;3.578,2.8583,1.017;4.8116,1.6685,1.5149;4.528,1.9779,-.1956;2.8858,.9944,2.96;1.4551,1.6119,2.1214;1.6816,-.1303,2.319;-5.0608,-3.3223,1.2826;-5.5012,-3.27,-.4285;-3.8373,-3.6941,.0272;-1.9355,1.0946,-2.0651;-3.244,2.4756,1.7936;-.7508,3.2347,-2.4304;-2.0537,4.6236,1.428;-.809,5.0076,-.6903; 0.2791057 0.1137536 0.0906588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8046,1.3792,-.1709;1.8374,-2.8674,.5863;6.1892,.0981,.0665;4.877,.3021,-1.7719;-1.4468,-2.6303,-1.7013;-4.7883,-1.818,.7184;2.8427,-1.0169,-.5193;-.4608,-.8998,-.6131;-4.549,-.4527,.9347;1.933,-.1266,-1.2397;3.1484,.8102,1.0339;3.8695,-.3853,.3017;.8368,-1.2327,-1.137;1.8592,-1.9292,-.1842;4.0535,2.0154,1.3292;2.4736,.3167,2.3224;5.1012,.045,-.5618;-1.5444,-1.6773,-.9205;-2.8364,-1.3788,-.2439;-3.3864,-.194,.3697;-3.7772,-2.3504,.0144;-2.9216,1.2124,.3893;-3.8842,-3.8013,-.2932;-2.5444,1.8713,-.7905;-2.945,1.9312,1.5972;-2.184,3.219,-.7582;-2.5897,3.278,1.6235;-2.2023,3.924,.4466;-.5171,-.201,.1169;2.2603,.1623,-2.2362;4.2059,-1.1089,1.0496;.6964,-1.7779,-2.0725;3.5238,2.7462,1.9469;4.9403,1.6909,1.8807;4.3794,2.5115,.4141;3.2308,.1654,3.0995;1.7497,1.0504,2.6892;1.9509,-.6303,2.1682;-4.0765,-4.3676,.6229;-4.7205,-3.9804,-.9771;-2.9659,-4.1457,-.7639;-2.5446,1.3364,-1.734;-3.2391,1.4245,2.5101;-1.8946,3.7182,-1.6775;-2.6062,3.8209,2.5637;-1.922,4.9728,.4677; 0.000000 4.313672 0.000000 4.574142 5.291776 0.000000 3.628129 4.984628 2.267895 0.000000 5.384168 4.009405 8.299303 6.971013 0.000000 7.380998 6.709632 11.162598 10.203727 4.204822 0.000000 2.634471 2.378521 3.575709 2.728976 4.732862 7.772180 0.000000 3.243576 3.254496 6.758714 5.592823 2.269631 4.619932 3.306902 0.000000 6.704134 6.836534 10.787321 9.835902 4.616681 1.402927 7.554451 4.394173 0.000000 1.851036 3.294740 4.457821 3.022301 4.231374 7.202192 1.462579 2.592422 6.844742 0.000000 1.892395 3.929846 3.269477 3.334489 6.358777 8.366533 2.417496 4.320020 7.800925 2.743013 0.000000 2.756945 3.220451 2.381196 2.405761 6.108632 8.785487 1.458570 4.455668 8.442527 2.488582 1.576462 0.000000 2.948172 2.577421 5.645166 4.368327 2.736166 5.952081 2.109907 1.438422 5.822958 1.560645 3.772202 3.461978 0.000000 3.308860 1.214204 4.787750 4.075229 3.704389 6.709405 1.382759 2.574062 6.670540 2.090203 3.263460 2.580963 1.561455 0.000000 2.777146 5.413355 3.135542 3.637323 7.811467 9.656380 3.752035 5.713911 8.958194 3.960272 1.535853 2.617769 5.194114 4.760789 0.000000 2.791571 3.682057 4.352316 4.747638 6.343871 7.737306 3.160753 4.325210 7.199626 3.630086 1.535932 2.554310 4.128816 3.421223 2.523470 0.000000 3.577803 4.522438 1.257540 1.257296 7.164629 10.144586 2.496033 5.641875 9.778192 3.244449 2.635365 1.564563 4.488690 3.814569 2.925049 3.911091 0.000000 4.595613 3.888893 7.995979 6.773335 1.235842 3.637150 4.454660 1.368717 3.737489 3.820866 5.659496 5.698583 2.432028 3.491404 7.073431 5.535091 6.874531 0.000000 5.399132 4.974920 9.150971 8.041011 2.370904 2.220107 5.697328 2.451428 2.275877 5.030626 6.499443 6.801068 3.783065 4.728103 7.840024 6.136560 8.070577 1.488687 0.000000 5.450960 5.872107 9.584854 8.550818 3.739828 2.173572 6.345794 3.165910 1.318231 5.557935 6.644762 7.258726 4.602625 5.552758 7.820062 6.197841 8.541876 2.693993 1.443155 0.000000 6.715678 5.667279 10.262936 9.226204 2.907362 1.342180 6.773955 3.673808 2.245877 6.254975 7.680677 7.900416 4.885091 5.655553 9.061366 7.177264 9.213903 2.512475 1.376887 2.220147 0.000000 4.762225 6.271523 9.184445 8.143643 4.616480 3.574356 6.246873 3.394376 2.391227 5.292874 6.117423 6.977123 4.736454 5.749310 7.083826 5.800676 8.162942 3.458719 2.668807 1.481320 3.683217 0.000000 7.695109 5.863668 10.807840 9.786959 3.048789 2.402971 7.283935 4.499044 3.628083 6.945468 8.513806 8.493736 5.440398 6.041765 9.973618 8.013838 9.777727 3.221751 2.639856 3.701336 1.487002 5.150684 0.000000 4.420376 6.599302 8.952945 7.648749 4.722106 4.574108 6.118531 3.471538 3.520643 4.923501 6.071448 6.886479 4.602974 5.848303 6.931515 6.106317 7.864043 3.689076 3.308623 2.514013 4.471045 1.402964 5.849836 0.000000 5.098003 6.849848 9.441308 8.671191 5.825105 4.269261 6.831500 4.367051 2.948627 6.006512 6.221271 7.313188 5.638114 6.415327 7.004166 5.700384 8.541730 4.617569 3.789152 2.493603 4.640042 1.405765 6.108799 2.421750 0.000000 4.431565 7.417788 8.973939 7.706759 5.970480 5.859507 6.577850 4.467052 4.683980 5.326818 6.119549 7.124589 5.393171 6.571199 6.686733 6.293395 7.949056 4.940543 4.672229 3.790291 5.844082 2.426378 7.238189 1.395431 2.790213 0.000000 5.112231 7.644667 9.466009 8.725627 6.875206 5.623403 7.249086 5.195021 4.269813 6.343856 6.274033 7.542426 6.301399 7.083432 6.768491 5.907154 8.624254 5.667437 5.023363 3.776472 5.973160 2.429049 7.447581 2.794333 1.393136 2.416758 0.000000 4.786696 7.903272 9.230375 8.255704 6.938487 6.303314 7.127267 5.236817 4.989999 6.029268 6.218594 7.447016 6.191552 7.152151 6.599747 6.196382 8.330958 5.803125 5.385030 4.285539 6.483458 2.805979 7.940806 2.420950 2.417974 1.396047 1.397319 0.000000 2.823107 3.588019 6.713209 5.737392 3.173595 4.606502 3.515550 1.012091 4.121645 2.801634 3.911444 4.394397 2.114189 2.953657 5.222279 3.751888 5.664510 2.076326 2.626153 2.880372 3.906243 2.802422 4.946512 3.037678 3.554189 3.903912 4.320734 4.468098 0.000000 2.440078 4.162291 4.554519 2.661326 4.671946 7.895195 2.162774 3.341653 7.536469 1.087933 3.449960 3.054646 2.276100 2.957420 4.400169 4.566227 3.299772 4.426153 5.685119 6.229140 6.915936 5.903240 7.565743 5.300530 6.702169 5.592790 6.937363 6.423559 3.658286 0.000000 3.666953 2.986104 2.521297 3.225287 6.468021 9.028237 2.080469 4.958447 8.780202 3.372232 2.191214 1.093654 4.018372 2.775325 3.140461 2.579393 2.174765 6.104974 7.165233 7.677365 8.145122 7.525053 8.631474 7.604880 7.789627 7.926542 8.108904 8.170608 4.899104 4.024713 0.000000 3.848520 3.091607 6.185963 4.679179 2.336147 6.154076 2.756461 2.059122 6.189734 2.224724 4.728643 4.200593 1.091838 2.222748 6.101651 5.182750 5.000748 2.521561 3.997949 5.014147 4.969490 5.300211 5.314324 5.046051 6.362679 5.915455 7.072525 6.874549 2.958482 2.497386 4.744658 0.000000 3.051155 6.017241 4.201459 4.651226 8.180622 9.562057 4.550487 5.976884 8.742276 4.575818 2.173127 3.554154 5.706276 5.401078 1.093683 2.673198 4.009728 7.312740 7.891001 7.673528 9.111235 6.806086 10.137381 6.714337 6.529387 6.334117 6.145123 6.035480 5.325760 5.076548 4.016428 6.679577 0.000000 3.760148 5.664036 2.718081 3.908192 8.502814 10.407174 4.182348 6.488570 9.774242 4.699342 2.168749 2.819597 5.872987 5.182867 1.093548 2.857953 2.949663 7.825766 8.626360 8.670002 9.788234 8.016421 10.618933 7.949098 7.894080 7.749485 7.699695 7.619700 6.039304 5.144689 3.011444 6.757989 1.767552 0.000000 2.873032 5.951840 3.036591 3.147665 8.053450 10.143231 3.960148 6.009942 9.421975 3.959792 2.189541 2.943512 5.382861 5.141004 1.090737 3.477175 2.749051 7.376947 8.224120 8.223705 9.504141 7.415789 10.423050 7.056941 7.442049 6.704750 7.114659 6.731654 5.605540 4.127221 3.679876 6.176326 1.771011 1.771655 0.000000 3.768665 4.177954 4.237408 5.143855 7.262450 8.597102 3.826780 5.342781 8.098990 4.538525 2.165465 2.922079 5.062939 4.129295 2.689496 1.095503 4.113118 6.508347 7.097477 7.167142 8.059713 6.803975 8.824303 7.169039 6.596703 7.316214 6.763520 7.119267 4.803843 5.423260 2.603168 6.078541 2.841612 2.595199 3.746330 0.000000 2.879387 4.447357 5.243509 5.499190 6.560585 7.406612 3.970255 4.426517 6.709029 4.105488 2.180346 3.500655 4.548099 4.140792 2.843946 1.093993 4.776186 5.596555 5.961268 5.771289 7.019021 5.209328 8.010919 5.587580 4.899900 5.662269 4.992799 5.376330 3.649782 5.030768 3.658360 5.637538 2.563962 3.353139 3.771723 1.773519 0.000000 3.087192 2.742183 4.786525 4.995583 5.524220 6.995005 2.857864 3.691088 6.618302 3.444957 2.189900 2.687861 3.539491 2.688670 3.482033 1.092687 4.222907 4.780529 5.412677 5.649031 6.356781 5.504722 7.082523 5.934618 5.555020 6.362302 6.015731 6.399623 3.237781 4.485827 2.562244 4.568775 3.731450 3.795665 4.341158 1.771615 1.771132 0.000000 8.260876 6.101335 11.208812 10.378205 3.916023 2.648782 7.772211 5.160116 3.955604 7.587438 8.898175 8.893877 6.088118 6.467534 10.360389 8.230143 10.252047 4.003876 3.349882 4.237781 2.128051 5.702977 1.093947 6.577816 6.473330 7.940039 7.852810 8.502548 5.503241 8.297524 8.910646 6.062324 10.493961 10.935702 10.902672 8.948636 8.220038 7.258428 0.000000 8.482445 6.832996 11.693877 10.539699 3.614496 2.748672 8.136014 5.269578 4.016096 7.693521 9.429431 9.399437 6.201576 6.937474 10.874360 9.006000 10.622752 3.923667 3.294786 4.234433 2.128335 5.662847 1.095136 6.245955 6.687766 7.636245 7.999248 8.417080 5.757566 8.214554 9.593478 5.949274 11.034759 11.561225 11.264535 9.850385 8.978575 8.100874 1.767677 0.000000 7.323456 5.150624 10.125021 9.072529 2.341518 3.307054 6.602202 4.102979 4.362296 6.354410 8.073263 7.873954 4.804710 5.341349 9.571389 7.682901 9.092893 2.852715 2.818277 4.132489 2.118241 5.480936 1.087881 6.031736 6.519494 7.406028 7.807208 8.195594 4.725785 6.931032 7.996621 4.553131 9.846958 10.176800 9.982983 8.479999 7.820504 6.717885 1.790508 1.775265 0.000000 4.621783 6.500627 9.003107 7.493488 4.115924 4.582441 6.003105 3.255675 3.786821 4.736477 6.352099 6.946226 4.288465 5.697337 7.306125 6.532782 7.842249 3.277905 3.110941 2.734300 4.262505 2.160127 5.501516 1.084628 3.407501 2.150895 3.878801 3.401169 3.146489 4.971686 7.700526 4.507493 7.236238 8.319600 7.344253 7.621687 6.171532 6.269401 6.358982 5.794429 5.583150 0.000000 5.712134 6.920451 9.829771 9.244848 6.114682 4.015473 7.219891 4.782826 2.778740 6.574045 6.584618 7.660620 6.080704 6.670750 7.411201 5.822187 8.994477 4.925670 3.950341 2.687462 4.557178 2.154841 5.965201 3.402300 1.084713 3.874910 2.154801 3.402973 3.972249 7.373170 7.998735 6.836902 6.913872 8.207917 7.976016 6.617640 5.006062 5.592506 6.149049 6.600593 6.466892 4.301445 0.000000 4.628718 7.900850 9.027475 7.585087 6.364343 6.690608 6.797452 4.951243 5.591583 5.442914 6.421878 7.347213 5.680193 6.943665 6.878921 6.830148 7.979906 5.459641 5.377949 4.660731 6.575386 3.406771 7.900568 2.149539 3.875644 1.085449 3.402050 2.156141 4.525242 5.497222 8.243467 6.089052 6.590970 7.967831 6.722668 7.855741 6.282208 6.963310 8.685206 8.230748 7.988962 2.469610 4.960336 0.000000 5.735441 8.269804 9.871961 9.336950 7.819990 6.321707 7.912075 6.081075 4.969044 7.117155 6.672395 8.046379 7.147620 7.781675 7.009708 6.175960 9.134061 6.595266 5.913774 4.641315 6.779030 3.410538 8.239740 3.880103 2.149393 3.402289 1.085777 2.157735 5.150415 7.752884 8.544060 7.984222 6.254079 7.871059 7.425264 6.908078 5.163896 6.382640 8.542805 8.824260 8.641116 4.964571 2.479144 4.301728 0.000000 5.216222 8.695718 9.471803 8.547353 7.920667 7.375208 7.717069 6.147346 6.046052 6.616666 6.584575 7.891641 6.978100 7.896799 6.722680 6.666325 8.641072 6.803927 6.456427 5.371216 7.568141 3.891807 9.022989 3.404387 3.401992 2.155788 2.157324 1.085830 5.372573 6.924072 8.653117 7.673318 6.066533 7.736779 6.765210 7.522558 5.813869 7.020406 9.586873 9.490969 9.260291 4.296359 4.300743 2.485286 2.487602 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8236,1.1816,-.4475;1.4252,-2.7747,1.225;6.056,-.4041,.256;4.8115,-.4976,-1.6376;-1.7682,-2.7584,-1.1993;-5.0679,-1.1296,.8351;2.6307,-1.3155,-.2154;-.6427,-.925,-.4761;-4.7015,.2224,.7563;1.8285,-.5299,-1.1527;3.0782,.7767,.9102;3.6955,-.6119,.4907;.6276,-1.4818,-.8571;1.5556,-2.0377,.2689;4.0896,1.9308,.9725;2.3298,.6457,2.245;4.9823,-.4977,-.3919;-1.7899,-1.6506,-.652;-3.0614,-1.0936,-.1144;-3.5068,.2427,.1994;-4.098,-1.8944,.31;-2.9077,1.5704,-.0703;-4.3391,-3.3617,.3244;-2.4417,1.913,-1.3485;-2.888,2.5395,.9479;-1.9525,3.1959,-1.5976;-2.4037,3.8206,.6931;-1.9289,4.1504,-.5791;-.647,-.0789,.0793;2.2046,-.501,-2.1731;3.9429,-1.1779,1.3932;.4557,-2.2069,-1.6552;3.6201,2.8255,1.3909;4.928,1.6588,1.6198;4.4828,2.1791,-.0142;3.051,.6037,3.0685;1.6729,1.5048,2.4097;1.7208,-.2609,2.2801;-4.6062,-3.6898,1.3332;-5.1734,-3.6125,-.3392;-3.4484,-3.8836,-.0188;-2.473,1.1836,-2.1506;-3.2505,2.2776,1.9361;-1.5952,3.4496,-2.5906;-2.3883,4.5586,1.4893;-1.5482,5.1479,-.7768; 0.2688841 0.1100180 0.0880876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6888,1.3863,-.097;1.8653,-2.848,.6038;6.1287,.2491,-.0067;4.7692,.4296,-1.8098;-1.482,-2.6836,-1.6974;-4.8775,-1.7984,.6459;2.7976,-.9646,-.5124;-.516,-.957,-.572;-4.6,-.4408,.8711;1.8449,-.093,-1.1993;3.1167,.8664,1.039;3.8357,-.3123,.2796;.7892,-1.238,-1.097;1.8451,-1.9022,-.1579;4.0164,2.086,1.2681;2.5446,.3748,2.377;5.0335,.1571,-.611;-1.584,-1.7459,-.8991;-2.8832,-1.4262,-.2538;-3.4116,-.2254,.344;-3.8641,-2.3658,-.0286;-2.8732,1.1535,.3954;-4.0107,-3.8112,-.3452;-2.3257,1.759,-.7458;-2.9808,1.8973,1.5829;-1.892,3.0843,-.6972;-2.5488,3.2213,1.6255;-2.0023,3.8177,.486;-.5938,-.2669,.1645;2.1452,.2245,-2.1951;4.2123,-1.0274,1.0157;.6705,-1.7885,-2.032;3.4859,2.8492,1.8462;4.9058,1.7892,1.8316;4.341,2.5284,.325;3.365,.1775,3.0776;1.8916,1.1296,2.8248;1.9712,-.5476,2.2606;-4.2538,-4.3741,.5609;-4.8287,-3.9588,-1.0586;-3.0894,-4.1853,-.7865;-2.2533,1.2012,-1.6736;-3.4028,1.4295,2.466;-1.4749,3.5444,-1.5874;-2.6351,3.7859,2.5487;-1.6643,4.8488,.5202; 0.000000 4.295553 0.000000 4.584104 5.304818 0.000000 3.652044 5.000036 2.265386 0.000000 5.401829 4.065328 8.329548 6.984357 0.000000 7.335615 6.824134 11.214040 10.200621 4.219550 0.000000 2.632259 2.379559 3.581218 2.741171 4.761692 7.806659 0.000000 3.252348 3.260192 6.776852 5.602450 2.276219 4.605886 3.314095 0.000000 6.620069 6.904054 10.786646 9.783988 4.620601 1.403831 7.544062 4.362140 0.000000 1.851408 3.292655 4.459881 3.032719 4.245852 7.176582 1.462581 2.591045 6.778195 0.000000 1.897290 3.943600 3.247534 3.322149 6.421709 8.435843 2.420988 4.372208 7.828472 2.747320 0.000000 2.763433 3.227589 2.377982 2.405683 6.148965 8.846658 1.459658 4.480870 8.457439 2.489757 1.575733 0.000000 2.948974 2.577331 5.648922 4.373684 2.758352 5.955103 2.109504 1.434613 5.792458 1.560759 3.795798 3.468907 0.000000 3.292771 1.214547 4.795824 4.088534 3.748370 6.771275 1.382744 2.576728 6.688320 2.087508 3.273267 2.584890 1.561388 0.000000 2.787596 5.423362 3.075898 3.575408 7.859755 9.725105 3.736572 5.760899 8.988059 3.943539 1.532779 2.600323 5.201680 4.759561 0.000000 2.806467 3.740621 4.306277 4.741427 6.493706 7.925079 3.194844 4.453878 7.346957 3.674007 1.536028 2.557031 4.213213 3.478442 2.514800 0.000000 3.600270 4.532530 1.254230 1.257458 7.190357 10.179968 2.503450 5.660324 9.765170 3.252080 2.626669 1.564662 4.494057 3.822543 2.878534 3.894916 0.000000 4.600568 3.920579 8.016320 6.776734 1.235747 3.638317 4.467418 1.367484 3.732766 3.818233 5.716345 5.728678 2.434947 3.511748 7.123505 5.681136 6.891667 0.000000 5.370136 5.030392 9.169605 8.026435 2.372473 2.219292 5.705350 2.434158 2.276827 5.002587 6.551805 6.831488 3.772640 4.753133 7.890264 6.294859 8.081354 1.485475 0.000000 5.367124 5.898368 9.558483 8.484805 3.732785 2.171306 6.311358 3.123869 1.317854 5.479878 6.655334 7.248108 4.555014 5.540380 7.833981 6.322091 8.507475 2.682782 1.441711 0.000000 6.702094 5.784336 10.329282 9.247703 2.925855 1.343079 6.824618 3.672868 2.248669 6.255261 7.766507 7.974920 4.905763 5.729450 9.143435 7.373536 9.266681 2.518166 1.376825 2.219214 0.000000 4.594424 6.205550 9.056152 7.987027 4.586843 3.576856 6.121133 3.308537 2.397957 5.133885 6.031242 6.868189 4.621663 5.648502 7.006990 5.821111 8.032520 3.427006 2.660196 1.481165 3.680643 0.000000 7.717606 6.029617 10.927441 9.859840 3.081373 2.405209 7.381366 4.517933 3.631297 6.988772 8.636948 8.613949 5.497829 6.162019 10.090362 8.240487 9.880113 3.234485 2.639697 3.700317 1.486972 5.146971 0.000000 4.083620 6.372596 8.619887 7.296303 4.621076 4.593899 5.806900 3.268284 3.553376 4.585711 5.796709 6.580644 4.336801 5.580775 6.662180 5.948701 7.532690 3.585767 3.270881 2.510894 4.460377 1.403111 5.833317 0.000000 4.988862 6.852808 9.392909 8.586422 5.830254 4.258347 6.780163 4.343452 2.931750 5.915132 6.207952 7.283294 5.587919 6.383996 7.006853 5.786038 8.489433 4.624310 3.798504 2.495227 4.642287 1.405329 6.112730 2.423061 0.000000 4.008266 7.141631 8.535111 7.256543 5.868388 5.878615 6.198446 4.271000 4.713774 4.930718 5.746444 6.730474 5.102130 6.254793 6.306277 6.039532 7.519264 4.844231 4.639425 3.787777 5.834362 2.425797 7.222311 1.395312 2.791680 0.000000 4.928705 7.573927 9.316556 8.552683 6.859151 5.619539 7.118756 5.139952 4.264640 6.186155 6.163475 7.420302 6.199984 6.981169 6.672292 5.883008 8.478392 5.654844 5.024208 3.777022 5.973352 2.427748 7.448271 2.794862 1.393304 2.417717 0.000000 4.458214 7.707343 8.893298 7.912167 6.877857 6.311320 6.848776 5.111317 5.003134 5.738810 5.934669 7.154171 5.988173 6.923398 6.311513 6.008576 8.006582 5.748611 5.368590 4.283979 6.478131 2.804349 7.932528 2.420746 2.418391 1.396397 1.397505 0.000000 2.830483 3.591954 6.744399 5.757068 3.177502 4.574702 3.527924 1.012271 4.071809 2.799465 3.977008 4.431229 2.108808 2.954003 5.292212 3.893066 5.696234 2.073484 2.600110 2.823815 3.890750 2.695671 4.949568 2.816437 3.520421 3.695771 4.257222 4.332519 0.000000 2.441292 4.165597 4.545067 2.660007 4.675594 7.841033 2.161194 3.333500 7.439239 1.087468 3.437256 3.044686 2.276735 2.960231 4.354292 4.591941 3.294838 4.412312 5.637222 6.125912 6.893107 5.723453 7.589797 4.944063 6.583867 5.169305 6.753649 6.107429 3.648420 0.000000 3.665040 2.998789 2.519377 3.227449 6.521448 9.129976 2.083452 4.988250 8.833025 3.374076 2.188008 1.093176 4.028113 2.783220 3.129774 2.569221 2.173392 6.146543 7.219212 7.695340 8.252925 7.439498 8.787535 7.322064 7.785690 7.556745 8.008551 7.897921 4.939791 4.018638 0.000000 3.854967 3.081804 6.168069 4.665624 2.355087 6.160539 2.740846 2.056956 6.166305 2.224247 4.739537 4.188232 1.091531 2.214717 6.090760 5.256577 4.983982 2.523497 3.990286 4.975168 4.990984 5.206339 5.371339 4.818347 6.323380 5.665093 6.988563 6.701770 2.956120 2.500691 4.734165 0.000000 3.024181 6.052112 4.144671 4.568096 8.237081 9.643034 4.536755 6.029070 8.783929 4.541428 2.172455 3.545685 5.713144 5.411483 1.094595 2.700089 3.959819 7.372612 7.953289 7.699679 9.205107 6.739337 10.264688 6.456130 6.541729 5.953735 6.050271 5.736603 5.402015 5.001835 4.030589 6.668990 0.000000 3.772409 5.679464 2.692029 3.889361 8.559477 10.487655 4.186046 6.535658 9.811048 4.700924 2.163530 2.823189 5.889616 5.191593 1.093937 2.805996 2.940494 7.878546 8.680831 8.686237 9.881117 7.936005 10.752172 7.677143 7.891304 7.367736 7.593783 7.324436 6.103462 5.126746 3.013343 6.757639 1.771966 0.000000 2.918333 5.925620 2.915719 3.024222 8.072365 10.188517 3.909594 6.045086 9.436992 3.927625 2.184275 2.885718 5.368773 5.108144 1.091083 3.475051 2.641756 7.407682 8.256123 8.227173 9.560469 7.344406 10.506795 6.795837 7.455862 6.340760 7.045694 6.475001 5.673757 4.059621 3.624614 6.137114 1.774275 1.770662 0.000000 3.788057 4.185970 4.142003 5.091360 7.381081 8.817977 3.809839 5.446887 8.288095 4.547086 2.166197 2.879292 5.105461 4.135628 2.709487 1.096800 4.048472 6.633732 7.260173 7.318276 8.269048 6.860212 9.056897 7.035897 6.742523 7.094808 6.807881 6.983964 4.935138 5.412149 2.533995 6.101951 2.944361 2.554304 3.749201 0.000000 2.940116 4.555714 5.171681 5.500025 6.809698 7.690323 4.042741 4.657043 6.958697 4.205986 2.181663 3.512409 4.711815 4.253230 2.802379 1.093875 4.756292 5.849391 6.229610 6.009457 7.313499 5.348434 8.324526 5.561537 5.086438 5.526468 5.052808 5.278092 3.899243 5.107133 3.648484 5.796127 2.541052 3.241527 3.769060 1.772419 0.000000 3.062359 2.836888 4.802070 5.034993 5.670361 7.146806 2.923414 3.791701 6.717359 3.491879 2.191765 2.730562 3.625876 2.774815 3.479037 1.092309 4.256759 4.905001 5.537072 5.722889 6.526658 5.462702 7.295569 5.729042 5.564107 6.071606 5.919340 6.163883 3.324362 4.525379 2.608155 4.653819 3.742230 3.775809 4.338697 1.770865 1.771315 0.000000 8.302483 6.306714 11.379508 10.493356 3.954914 2.651548 7.905658 5.189618 3.960694 7.656411 9.056313 9.056416 6.165719 6.619982 10.518110 8.489356 10.399999 4.020928 3.351512 4.238964 2.129093 5.699893 1.094074 6.560564 6.480427 7.924019 7.856877 8.495945 5.515716 8.348098 9.115006 6.136636 10.664554 11.113122 11.026011 9.224854 8.554645 7.502176 0.000000 8.483698 6.986164 11.784591 10.580210 3.637956 2.752295 8.211163 5.277055 4.019022 7.713653 9.529513 9.495244 6.242172 7.041317 10.963067 9.216745 10.695951 3.930742 3.293436 4.232505 2.128157 5.663405 1.095301 6.249530 6.684771 7.639418 7.997232 8.417142 5.749878 8.211385 9.728077 5.991590 11.131920 11.668504 11.317344 10.067454 9.280844 8.300106 1.767956 0.000000 7.372256 5.317005 10.258913 9.170685 2.380908 3.308546 6.716002 4.134103 4.364734 6.423740 8.207809 8.005896 4.881241 5.473323 9.697604 7.908510 9.212432 2.868787 2.817600 4.130723 2.117854 5.472368 1.087922 5.993316 6.528699 7.368138 7.808162 8.176115 4.742047 6.987964 8.156950 4.629592 9.982522 10.318616 10.075778 8.696275 8.130181 6.937422 1.790852 1.774902 0.000000 4.249761 6.208544 8.599038 7.066063 3.960775 4.611353 5.617009 2.981597 3.831367 4.323778 6.025589 6.571360 3.942013 5.359636 6.981834 6.333276 7.437538 3.119830 3.052282 2.729028 4.245515 2.160418 5.475249 1.084990 3.408634 2.151730 3.879734 3.401868 2.878939 4.535740 7.348761 4.197146 6.931373 7.992866 7.017218 7.428889 6.117307 6.031847 6.330911 5.799766 5.522773 0.000000 5.700529 7.036876 9.917564 9.277058 6.159651 3.988282 7.283394 4.822671 2.733978 6.579546 6.697643 7.759594 6.114195 6.747234 7.543981 6.040854 9.069651 4.971425 3.977694 2.690992 4.565034 2.155000 5.978049 3.403601 1.084804 3.876466 2.155496 3.403745 4.008149 7.345625 8.132073 6.868761 7.060816 8.340630 8.109197 6.909832 5.315032 5.729887 6.167280 6.594635 6.496359 4.302321 0.000000 4.109512 7.538018 8.436437 6.981459 6.229040 6.716473 6.304082 4.713108 5.629640 4.939900 5.929013 6.823769 5.314020 6.536952 6.358911 6.474513 7.401833 5.336002 5.335662 4.657490 6.562661 3.406315 7.879047 2.149364 3.877046 1.085384 3.403028 2.156763 4.286220 4.949427 7.747472 5.765521 6.073143 7.448795 6.206046 7.518255 6.052498 6.589960 8.662656 8.235679 7.937062 2.470601 4.961826 0.000000 5.608398 8.248895 9.789978 9.224128 7.823916 6.311332 7.839111 6.060008 4.953771 7.011636 6.624688 7.988492 7.089166 7.729902 6.983734 6.204327 9.053131 6.602463 5.922943 4.642594 6.781999 3.409200 8.245166 3.880428 2.149183 3.402992 1.085572 2.157845 5.126016 7.618278 8.509134 7.936250 6.232020 7.833687 7.429163 7.021537 5.255762 6.330889 8.553201 8.820684 8.652724 4.965301 2.479687 4.302505 0.000000 4.859368 8.467938 9.064593 8.145458 7.854211 7.384144 7.400730 6.018184 6.059829 6.300194 6.243999 7.546270 6.759036 7.638817 6.361091 6.417092 8.255463 6.746159 6.438997 5.369465 7.562425 3.889987 9.013923 3.403967 3.402042 2.155764 2.157093 1.085638 5.238578 6.577961 8.325322 7.484620 5.681720 7.365318 6.441010 7.325051 5.638139 6.735525 9.579669 9.491055 9.238700 4.297036 4.301203 2.485792 2.487388 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7737,1.1309,-.3965;1.3514,-2.7922,1.3013;6.0117,-.5168,.1856;4.7218,-.6049,-1.6746;-1.9004,-2.7588,-1.1382;-5.1815,-.8977,.7527;2.5542,-1.3739,-.1833;-.725,-.9509,-.4095;-4.7231,.426,.6616;1.7431,-.5793,-1.1051;3.0961,.7217,.9011;3.6586,-.6892,.4817;.5378,-1.5181,-.7861;1.4753,-2.0654,.3362;4.1515,1.833,.8778;2.4383,.6486,2.2872;4.925,-.6098,-.4337;-1.8858,-1.6502,-.5926;-3.1395,-1.0174,-.1082;-3.5073,.3508,.1587;-4.2446,-1.7386,.2847;-2.7846,1.6189,-.093;-4.5839,-3.186,.3148;-2.1389,1.8526,-1.3166;-2.8091,2.6364,.8761;-1.5273,3.0822,-1.5635;-2.1992,3.8634,.6236;-1.5558,4.089,-.5963;-.7195,-.0985,.1363;2.1018,-.555,-2.1314;3.9199,-1.2467,1.385;.3606,-2.2591,-1.5677;3.7215,2.776,1.23;4.9815,1.5692,1.5399;4.5505,1.9871,-.1259;3.2113,.5226,3.055;1.8881,1.5677,2.5088;1.7452,-.192,2.3652;-4.9182,-3.4754,1.3156;-5.4018,-3.3951,-.383;-3.7155,-3.7724,.0223;-2.1281,1.0816,-2.0799;-3.3071,2.456,1.8228;-1.0351,3.2541,-2.5155;-2.2228,4.6417,1.3801;-1.0793,5.0446,-.7918; 0.2758841 0.1110379 0.0890560 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6417,1.3899,-.0497;1.9026,-2.8816,.3973;6.1177,.2492,.0339;4.7722,.6445,-1.7482;-1.5043,-2.6501,-1.7345;-4.7904,-1.7943,.7941;2.7949,-.9141,-.5972;-.5055,-.9362,-.6161;-4.5262,-.4273,.9685;1.8287,-.0215,-1.2336;3.0542,.8119,1.0785;3.8106,-.2971,.2489;.7869,-1.1829,-1.187;1.8646,-1.8964,-.3116;3.9259,2.0244,1.4224;2.4631,.2128,2.3655;5.0213,.2487,-.5808;-1.5808,-1.7196,-.9255;-2.8507,-1.4137,-.2172;-3.3683,-.2084,.3791;-3.8028,-2.3615,.0804;-2.8421,1.1752,.374;-3.9377,-3.8159,-.1947;-2.3356,1.7474,-.8034;-2.9113,1.9524,1.5418;-1.9092,3.0755,-.811;-2.4807,3.2779,1.5298;-1.9803,3.8429,.3538;-.5648,-.2631,.1378;2.1243,.354,-2.2106;4.1809,-1.0593,.9389;.6501,-1.6745,-2.1514;3.3635,2.7393,2.032;4.8003,1.6952,1.99;4.2762,2.5321,.5223;3.2756,-.0587,3.0507;1.8182,.9342,2.8757;1.8766,-.687,2.1635;-4.1264,-4.3622,.7342;-4.7848,-3.9951,-.8655;-3.0308,-4.1834,-.6708;-2.2921,1.1607,-1.7152;-3.3003,1.5095,2.4525;-1.5274,3.5109,-1.7291;-2.5351,3.8692,2.4386;-1.6463,4.8758,.3456; 0.000000 4.302725 0.000000 4.619745 5.263227 0.000000 3.638721 5.027108 2.267755 0.000000 5.390464 4.025506 8.344317 7.088631 0.000000 7.226594 6.792330 11.123876 10.190932 4.233798 0.000000 2.633982 2.378301 3.576665 2.768391 4.773891 7.761934 0.000000 3.215954 3.257366 6.759803 5.624504 2.277183 4.591861 3.300575 0.000000 6.510131 6.904969 10.706192 9.746221 4.623708 1.403196 7.502426 4.351472 0.000000 1.851670 3.293229 4.480526 3.061452 4.274224 7.146154 1.461249 2.582015 6.737840 0.000000 1.897867 3.928452 3.285255 3.312144 6.377951 8.271098 2.419615 4.312712 7.681758 2.746358 0.000000 2.763898 3.215959 2.380595 2.408305 6.141542 8.747387 1.458852 4.448145 8.368800 2.490332 1.578132 0.000000 2.939941 2.576875 5.653233 4.420095 2.775213 5.950194 2.110039 1.434254 5.783192 1.560886 3.775252 3.462571 0.000000 3.304155 1.214393 4.776137 4.119944 3.733923 6.747043 1.382662 2.575300 6.681233 2.089561 3.268391 2.580439 1.561018 0.000000 2.790550 5.404996 3.143690 3.559922 7.829675 9.536873 3.740689 5.706022 8.812194 3.954549 1.532402 2.603803 5.191252 4.756892 0.000000 2.809475 3.709950 4.335140 4.737194 6.383281 7.688389 3.187086 4.361539 7.156206 3.662089 1.537700 2.560421 4.168659 3.460304 2.512190 0.000000 3.606383 4.525736 1.256921 1.257653 7.233088 10.116067 2.511852 5.652582 9.695980 3.269858 2.634456 1.565933 4.510825 3.826034 2.892364 3.902105 0.000000 4.562917 3.903029 8.003925 6.828328 1.235387 3.642048 4.461286 1.365821 3.732623 3.821378 5.648664 5.698221 2.441752 3.504105 7.060708 5.560359 6.897877 0.000000 5.298060 5.012544 9.124660 8.042905 2.375685 2.220408 5.680353 2.426250 2.277259 4.986770 6.441985 6.770274 3.771673 4.740863 7.773703 6.127929 8.053821 1.485926 0.000000 5.276232 5.909991 9.503255 8.456969 3.728741 2.170195 6.279801 3.116949 1.317559 5.444686 6.540500 7.180623 4.546149 5.541596 7.699302 6.174787 8.456707 2.679692 1.440839 0.000000 6.613068 5.737775 10.258363 9.268806 2.942873 1.344043 6.788504 3.659023 2.247895 6.238286 7.621352 7.890137 4.905157 5.699971 8.987223 7.149134 9.225818 2.522175 1.376055 2.216697 0.000000 4.508903 6.242617 9.013897 7.922292 4.568217 3.576412 6.089680 3.301219 2.399507 5.082633 5.949294 6.814828 4.600737 5.661950 6.901158 5.747783 7.975174 3.414617 2.655545 1.480351 3.676643 0.000000 7.632269 5.944095 10.848451 9.908169 3.106761 2.406588 7.342394 4.500002 3.630686 6.980589 8.480843 8.521478 5.499029 6.112741 9.927797 7.984718 9.845553 3.237891 2.636860 3.696947 1.486334 5.141537 0.000000 4.063837 6.389905 8.625702 7.254593 4.571160 4.595854 5.783400 3.253580 3.559130 4.544821 5.784976 6.562228 4.299208 5.582113 6.651091 5.951782 7.511291 3.550264 3.255934 2.507982 4.451603 1.403639 5.821302 0.000000 4.855894 6.917477 9.311135 8.459986 5.822134 4.257725 6.734492 4.334605 2.932512 5.836747 6.091170 7.205310 5.563564 6.407640 6.838655 5.708664 8.386603 4.619711 3.798454 2.496010 4.641173 1.404498 6.110873 2.423558 0.000000 4.003801 7.174778 8.551787 7.171443 5.813733 5.881585 6.171866 4.254720 4.720662 4.872658 5.773176 6.724201 5.054165 6.261860 6.335757 6.115741 7.488440 4.807720 4.625129 3.785445 5.825946 2.426025 7.210180 1.394936 2.793081 0.000000 4.801425 7.644276 9.238062 8.383559 6.837396 5.621700 7.066021 5.124933 4.269386 6.090453 6.076096 7.348580 6.160874 7.003217 6.528940 5.876532 8.361257 5.640313 5.019906 3.777095 5.970895 2.426452 7.444393 2.794181 1.393719 2.418028 0.000000 4.393083 7.765131 8.865306 7.761703 6.837098 6.314142 6.807042 5.094646 5.009342 5.653511 5.920950 7.119355 5.940497 6.940078 6.271531 6.080108 7.925553 5.721629 5.358595 4.282534 6.472280 2.803446 7.923962 2.420006 2.419073 1.396636 1.397337 0.000000 2.763413 3.607192 6.702919 5.732767 3.175770 4.542133 3.500244 1.012376 4.050836 2.769142 3.890751 4.376988 2.104282 2.961673 5.200947 3.789134 5.655392 2.069764 2.583553 2.814350 3.858878 2.703813 4.910116 2.839617 3.519392 3.722135 4.259940 4.348499 0.000000 2.444425 4.161651 4.582146 2.703635 4.734710 7.839413 2.158914 3.335115 7.412495 1.087577 3.448578 3.052344 2.280008 2.955930 4.385721 4.590756 3.325696 4.436048 5.643435 6.098430 6.910344 5.658548 7.628884 4.879725 6.480170 5.063072 6.614003 5.966212 3.623095 0.000000 3.663738 2.967394 2.506384 3.236192 6.480699 9.002596 2.074032 4.939253 8.730072 3.365925 2.188712 1.092708 4.006766 2.762214 3.131730 2.569915 2.174007 6.091734 7.134811 7.617607 8.134679 7.391538 8.648525 7.305986 7.728772 7.566285 7.971011 7.895184 4.878307 4.018225 0.000000 3.845903 3.085695 6.194405 4.746781 2.401458 6.187907 2.755704 2.058608 6.171175 2.227957 4.732286 4.200895 1.091126 2.215634 6.097943 5.220285 5.027230 2.545950 4.008124 4.969972 5.028094 5.166675 5.427971 4.737183 6.283218 5.559692 6.919525 6.605824 2.951025 2.508287 4.732339 0.000000 3.019740 6.033377 4.216403 4.545591 8.180908 9.411306 4.536884 5.957475 8.567704 4.543336 2.172444 3.549526 5.690723 5.406335 1.094988 2.702804 3.972161 7.285206 7.805234 7.532466 9.010154 6.610933 10.061663 6.442251 6.342932 5.999762 5.890373 5.708789 5.294759 5.022401 4.036360 6.659211 0.000000 3.772290 5.646367 2.766280 3.883144 8.514786 10.275683 4.186141 6.470590 9.619374 4.708418 2.158700 2.824933 5.872339 5.178338 1.093196 2.793076 2.958046 7.802521 8.548355 8.540782 9.701413 7.828674 10.559317 7.663323 7.728937 7.400590 7.465212 7.298373 6.004227 5.157967 3.012582 6.762428 1.776610 0.000000 2.927886 5.912612 2.973412 2.994065 8.084731 10.049688 3.914633 6.015893 9.297286 3.949029 2.182198 2.880335 5.375753 5.111057 1.091186 3.473336 2.643141 7.380902 8.179776 8.122168 9.455884 7.247992 10.405815 6.788888 7.282592 6.350801 6.872164 6.394557 5.603322 4.104119 3.616740 6.163880 1.776244 1.768937 0.000000 3.792178 4.110343 4.156104 5.075862 7.243003 8.553689 3.777573 5.339743 8.083293 4.522224 2.167164 2.862383 5.041401 4.083282 2.722831 1.097039 4.041035 6.492557 7.074336 7.162489 8.014331 6.790702 8.756798 7.042838 6.678293 7.184642 6.825019 7.079576 4.824531 5.401596 2.506125 6.047011 2.979038 2.554684 3.755909 0.000000 2.965879 4.550877 5.199068 5.494591 6.718623 7.446582 4.053530 4.592476 6.763289 4.218983 2.184550 3.519359 4.695839 4.263006 2.782624 1.093911 4.762060 5.748435 6.072587 5.868375 7.090191 5.294744 8.069794 5.608048 5.018356 5.663044 5.077792 5.408161 3.822106 5.128367 3.647999 5.782872 2.521534 3.202628 3.759465 1.772220 0.000000 3.044141 2.817165 4.837154 5.045677 5.520728 6.895708 2.918227 3.669182 6.518541 3.461997 2.193303 2.749167 3.557944 2.754761 3.478603 1.092929 4.277355 4.749895 5.342535 5.560756 6.276852 5.379254 7.011245 5.698347 5.502504 6.110405 5.925206 6.218576 3.200603 4.503043 2.635929 4.593232 3.737377 3.775367 4.337590 1.771767 1.771772 0.000000 8.183686 6.217275 11.256013 10.507885 3.987697 2.653027 7.846461 5.164447 3.962096 7.627432 8.857287 8.930702 6.159518 6.562545 10.300629 8.186212 10.328188 4.027221 3.350616 4.237306 2.129549 5.695840 1.094016 6.549686 6.481009 7.913513 7.855746 8.489629 5.462899 8.365751 8.942268 6.194042 10.402657 10.860801 10.871152 8.869995 8.244813 7.182384 0.000000 8.423973 6.896004 11.734000 10.660245 3.650458 2.756429 8.186322 5.265985 4.019899 7.724177 9.398720 9.423256 6.249403 6.994704 10.832592 8.982073 10.688803 3.930288 3.290132 4.230178 2.127844 5.660638 1.095276 6.243264 6.684182 7.633185 7.996434 8.413406 5.722070 8.273974 9.605160 6.047871 10.960942 11.506865 11.253116 9.787849 9.049530 8.030717 1.768421 0.000000 7.299232 5.212753 10.190110 9.238802 2.410948 3.309071 6.680693 4.113822 4.362508 6.422780 8.064702 7.921687 4.882990 5.415169 9.555784 7.663404 9.191700 2.870117 2.812385 4.125084 2.116498 5.462768 1.088257 5.972817 6.523645 7.346373 7.798439 8.159266 4.701360 7.037968 8.022444 4.694203 9.803823 10.147089 9.995676 8.404319 7.891731 6.658809 1.790664 1.774815 0.000000 4.278014 6.196648 8.637960 7.083178 3.891441 4.612046 5.606465 2.965996 3.836056 4.314016 6.042287 6.574660 3.905335 5.347337 7.018125 6.337390 7.456860 3.070170 3.030486 2.723814 4.232370 2.160493 5.457782 1.085120 3.408631 2.151902 3.879216 3.401756 2.905939 4.516668 7.339797 4.109207 6.965561 8.019752 7.073177 7.429723 6.166191 5.986385 6.314085 5.789490 5.495099 0.000000 5.540705 7.111668 9.804925 9.141118 6.169188 3.985683 7.233693 4.817545 2.730602 6.499136 6.538656 7.660629 6.099179 6.776186 7.317446 5.908120 8.946540 4.979423 3.984221 2.693479 4.567685 2.154500 5.981106 3.404167 1.084849 3.877912 2.156512 3.404670 3.997895 7.246089 8.053505 6.851295 6.789412 8.115986 7.885159 6.786762 5.168082 5.631076 6.173467 6.596459 6.498928 4.302143 0.000000 4.166914 7.559836 8.496759 6.921120 6.161016 6.720058 6.288475 4.696831 5.637277 4.897714 6.013228 6.849002 5.261347 6.538643 6.471572 6.600599 7.405899 5.292133 5.318679 4.654771 6.552630 3.406901 7.864237 2.149450 3.878575 1.085519 3.403515 2.157330 4.319194 4.851062 7.783986 5.639927 6.217950 7.561041 6.301557 7.658923 6.247946 6.660559 8.649205 8.227751 7.910871 2.471450 4.963399 0.000000 5.457505 8.332668 9.682804 9.017980 7.808843 6.313966 7.778476 6.045015 4.958379 6.904022 6.514321 7.900685 7.050075 7.756446 6.795629 6.193250 8.906403 6.592577 5.921232 4.643556 6.781564 3.407929 8.243929 3.879707 2.149343 3.403086 1.085532 2.157439 5.123647 7.461938 8.464274 7.870601 6.019587 7.663933 7.200946 7.040442 5.268404 6.348092 8.555319 8.821862 8.646247 4.964747 2.480763 4.302726 0.000000 4.808301 8.530869 9.043365 7.967788 7.809392 7.387658 7.357795 6.000552 6.066692 6.209217 6.256780 7.519791 6.706540 7.656456 6.351391 6.535364 8.168630 6.717122 6.428454 5.368065 7.556451 3.889108 9.004949 3.403329 3.402571 2.155914 2.156829 1.085662 5.255663 6.418613 8.338733 7.376741 5.701489 7.374253 6.371867 7.476176 5.825818 6.830919 9.573069 9.487375 9.220580 4.297222 4.302006 2.486353 2.486664 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7216,1.1467,-.3177;1.3761,-2.9123,1.0674;5.9925,-.5212,.2475;4.7543,-.3631,-1.6457;-1.9181,-2.7214,-1.2383;-5.1077,-.8984,.8661;2.5548,-1.3518,-.286;-.7154,-.946,-.472;-4.6598,.4263,.7502;1.7363,-.5063,-1.1522;3.015,.6569,.9819;3.6278,-.699,.4562;.5423,-1.4812,-.9067;1.491,-2.1148,.1588;4.0392,1.791,1.0968;2.3184,.4442,2.3362;4.9204,-.5162,-.4085;-1.8821,-1.6314,-.658;-3.1123,-1.0111,-.1013;-3.4701,.3542,.1885;-4.1932,-1.7353,.3466;-2.7567,1.6205,-.0922;-4.5231,-3.1839,.3903;-2.1499,1.8428,-1.3382;-2.7426,2.6419,.8717;-1.543,3.068,-1.6144;-2.1316,3.863,.592;-1.532,4.0795,-.6514;-.6969,-.1192,.1118;2.1024,-.4013,-2.1709;3.8734,-1.3288,1.3148;.3596,-2.1543,-1.7457;3.5685,2.6916,1.5046;4.8467,1.4861,1.7676;4.4762,2.0337,.1269;3.0701,.2294,3.1058;1.7691,1.3395,2.6415;1.6171,-.3935,2.3059;-4.8061,-3.4786,1.4051;-5.372,-3.3967,-.2683;-3.6658,-3.7641,.0543;-2.1686,1.0661,-2.0958;-3.2092,2.4692,1.8357;-1.0844,3.2327,-2.5844;-2.1231,4.6449,1.345;-1.0576,5.0316,-.8683; 0.2741977 0.1126681 0.0905199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.598,1.3815,.0947;1.933,-2.9041,.206;6.1055,.2592,-.0087;4.6989,.8567,-1.6851;-1.5218,-2.6084,-1.7578;-4.7474,-1.7909,.8815;2.7774,-.8521,-.6477;-.5153,-.911,-.6205;-4.502,-.4157,1.0156;1.7889,.0709,-1.1985;3.0452,.7469,1.147;3.8,-.2911,.2273;.7662,-1.1085,-1.2299;1.8647,-1.8638,-.4164;3.9147,1.9437,1.5507;2.4922,.0502,2.402;4.9869,.3324,-.5788;-1.5882,-1.6948,-.9297;-2.8424,-1.4036,-.1881;-3.3668,-.1918,.3856;-3.7665,-2.3601,.1586;-2.8546,1.1955,.327;-3.8748,-3.8231,-.0781;-2.3785,1.7328,-.8796;-2.8933,2.0054,1.4728;-1.9525,3.0596,-.9372;-2.4612,3.3296,1.4114;-1.9918,3.8598,.2072;-.5693,-.252,.1466;2.0597,.5263,-2.1485;4.1875,-1.0974,.8545;.6193,-1.5306,-2.2258;3.3589,2.6199,2.2079;4.7988,1.5853,2.0849;4.2509,2.5032,.6759;3.3235,-.2586,3.0473;1.8525,.7259,2.9774;1.91,-.8403,2.1516;-4.0307,-4.3521,.8666;-4.7304,-4.0378,-.7272;-2.9699,-4.1826,-.5652;-2.3579,1.1191,-1.7743;-3.2577,1.5891,2.4061;-1.5955,3.4684,-1.8774;-2.4906,3.9468,2.304;-1.6574,4.8917,.1609; 0.000000 4.300163 0.000000 4.646266 5.240487 0.000000 3.613728 5.036943 2.268443 0.000000 5.392967 3.984811 8.334115 7.121072 0.000000 7.137716 6.806034 11.080592 10.140530 4.247207 0.000000 2.632724 2.377526 3.566406 2.772827 4.774938 7.735776 0.000000 3.198916 3.263339 6.751149 5.607684 2.277621 4.576149 3.293328 0.000000 6.425529 6.946658 10.678128 9.673140 4.624013 1.403400 7.479739 4.337760 0.000000 1.851078 3.293025 4.481495 3.053281 4.295604 7.107457 1.460300 2.570496 6.686878 0.000000 1.898623 3.931027 3.307352 3.281450 6.368190 8.199740 2.418591 4.307006 7.637355 2.745343 0.000000 2.768413 3.211594 2.381947 2.404716 6.134460 8.702588 1.458041 4.441240 8.340249 2.491633 1.578971 0.000000 2.940506 2.578218 5.645350 4.419941 2.786245 5.943317 2.109450 1.432628 5.768513 1.561397 3.779741 3.463442 0.000000 3.296101 1.214203 4.759964 4.128384 3.717814 6.738655 1.382029 2.571728 6.684481 2.088161 3.263988 2.575445 1.561727 0.000000 2.793438 5.407160 3.173147 3.502472 7.824532 9.456560 3.734027 5.699863 8.757464 3.947734 1.533379 2.599833 5.192393 4.750675 0.000000 2.809950 3.723396 4.348696 4.714346 6.362707 7.623149 3.193155 4.370878 7.145420 3.668622 1.538267 2.560592 4.184786 3.464174 2.516672 0.000000 3.610996 4.518612 1.257616 1.257646 7.238887 10.069643 2.507930 5.641100 9.650966 3.267971 2.630723 1.564392 4.507188 3.820705 2.877700 3.897324 0.000000 4.545877 3.892358 7.991184 6.827089 1.234828 3.642815 4.455145 1.364228 3.729683 3.820337 5.634147 5.686970 2.444792 3.494940 7.047924 5.549308 6.889487 0.000000 5.249139 5.020991 9.102787 8.013814 2.378957 2.218831 5.665442 2.417641 2.275799 4.964248 6.408673 6.747674 3.767487 4.735019 7.738587 6.105690 8.028955 1.485827 0.000000 5.216168 5.956164 9.491143 8.392997 3.719961 2.170113 6.265336 3.108136 1.317504 5.399924 6.524917 7.169187 4.531141 5.550401 7.677060 6.200927 8.425487 2.674388 1.439659 0.000000 6.540727 5.725542 10.214900 9.241769 2.961890 1.344890 6.763633 3.643790 2.248586 6.213996 7.551827 7.844565 4.902990 5.682197 8.914103 7.072016 9.187792 2.524234 1.374414 2.216487 0.000000 4.462474 6.304096 9.015067 7.824236 4.537874 3.578951 6.071387 3.287461 2.404992 5.015345 5.973380 6.819310 4.565304 5.673023 6.919542 5.848486 7.940681 3.396594 2.649660 1.479946 3.674491 0.000000 7.554431 5.886853 10.783130 9.899110 3.135867 2.410811 7.307761 4.478962 3.633207 6.963936 8.382897 8.454049 5.498592 6.074165 9.827790 7.854411 9.800474 3.237805 2.632891 3.695912 1.486020 5.137248 0.000000 4.109119 6.424008 8.654908 7.176777 4.511235 4.596739 5.772239 3.244740 3.566108 4.497859 5.873333 6.595063 4.252592 5.581628 6.749449 6.109293 7.503386 3.517912 3.245053 2.506268 4.444759 1.404035 5.809446 0.000000 4.739221 7.000069 9.285585 8.302671 5.796993 4.266037 6.694693 4.306114 2.942498 5.727259 6.079163 7.185101 5.512971 6.417030 6.808725 5.804253 8.313031 4.600759 3.792416 2.496745 4.641856 1.403701 6.110643 2.423523 0.000000 4.060354 7.208968 8.581090 7.046529 5.743269 5.886132 6.144684 4.234553 4.731880 4.795691 5.888105 6.758261 4.984958 6.251539 6.469830 6.321518 7.464687 4.768360 4.612263 3.784324 5.819258 2.426263 7.197562 1.394681 2.793691 0.000000 4.691028 7.721447 9.210425 8.183600 6.796033 5.632650 7.012095 5.089012 4.283474 5.957700 6.087776 7.329000 6.090078 7.001808 6.526265 6.022573 8.271581 5.611375 5.010648 3.777853 5.970368 2.425902 7.441619 2.793819 1.394262 2.418187 0.000000 4.363632 7.820172 8.864371 7.574015 6.776486 6.322918 6.758608 5.062258 5.023412 5.534077 5.995448 7.125704 5.861426 6.929754 6.353201 6.279842 7.858974 5.684193 5.346374 4.282290 6.468332 2.803143 7.915505 2.419743 2.419430 1.397013 1.397019 0.000000 2.714413 3.646732 6.696106 5.686706 3.175976 4.512740 3.491634 1.012813 4.030873 2.733992 3.881162 4.370209 2.100451 2.973091 5.186388 3.814537 5.633769 2.068442 2.570045 2.808293 3.829664 2.711106 4.871344 2.874997 3.500790 3.748896 4.243405 4.351355 0.000000 2.444660 4.162590 4.584548 2.699865 4.775588 7.803019 2.160424 3.321301 7.345391 1.087739 3.446785 3.056250 2.278077 2.958138 4.374249 4.595729 3.327128 4.441426 5.621215 6.031895 6.899155 5.543110 7.643469 4.771095 6.311440 4.897221 6.400796 5.751248 3.575596 0.000000 3.664440 2.961114 2.502758 3.244936 6.457826 8.961824 2.074878 4.932236 8.717701 3.366462 2.189030 1.092581 4.006303 2.756452 3.131685 2.566352 2.176636 6.074487 7.113388 7.622819 8.083652 7.424732 8.561581 7.357287 7.755509 7.628269 8.007121 7.948419 4.882958 4.022646 0.000000 3.850091 3.086364 6.181993 4.757622 2.442344 6.206856 2.758322 2.061127 6.162630 2.233442 4.737993 4.203655 1.091645 2.221732 6.098602 5.236770 5.025867 2.565189 4.018937 4.949841 5.060512 5.100652 5.483216 4.631321 6.206633 5.417105 6.807423 6.464919 2.945569 2.512304 4.733739 0.000000 3.016686 6.046146 4.246127 4.478872 8.178217 9.323435 4.532908 5.956248 8.510575 4.534983 2.175281 3.548430 5.695767 5.405808 1.094519 2.718819 3.955897 7.275673 7.770797 7.514064 8.931481 6.646378 9.953123 6.575558 6.325233 6.188423 5.917121 5.845587 5.284641 5.004940 4.041813 6.662622 0.000000 3.774655 5.647892 2.801535 3.841031 8.503147 10.196924 4.182564 6.464576 9.573537 4.704635 2.158142 2.822988 5.874228 5.173149 1.093405 2.788891 2.949652 7.787246 8.513992 8.527765 9.625061 7.862372 10.448039 7.766864 7.727911 7.542357 7.496986 7.403530 5.995779 5.152224 3.014001 6.764582 1.777322 0.000000 2.938323 5.901885 2.990537 2.913016 8.085436 9.972458 3.896215 6.004445 9.232955 3.935774 2.181730 2.865706 5.368334 5.094777 1.091504 3.477012 2.613075 7.368561 8.143906 8.085498 9.391315 7.233193 10.325539 6.852846 7.205733 6.433782 6.802677 6.405580 5.577172 4.084844 3.605500 6.154623 1.776665 1.768617 0.000000 3.792861 4.123802 4.164897 5.052886 7.217164 8.495758 3.781982 5.349324 8.086469 4.526656 2.167862 2.860225 5.055371 4.086787 2.727568 1.096803 4.033024 6.481071 7.056707 7.200646 7.939111 6.905322 8.619138 7.204145 6.801027 7.397526 7.001056 7.299382 4.854712 5.404587 2.501690 6.061095 2.998584 2.550096 3.756491 0.000000 2.967293 4.567754 5.217522 5.464312 6.702612 7.367812 4.060390 4.607695 6.747633 4.227441 2.184811 3.520018 4.716596 4.268986 2.787715 1.093974 4.756752 5.741370 6.049501 5.899144 7.002974 5.422296 7.926586 5.813050 5.140358 5.937005 5.276309 5.681040 3.851555 5.133957 3.644667 5.803987 2.539427 3.196330 3.769389 1.771497 0.000000 3.043842 2.836453 4.845374 5.037713 5.494245 6.843785 2.930625 3.684007 6.525667 3.473942 2.194814 2.752621 3.579781 2.764803 3.482910 1.093006 4.277632 4.739416 5.326969 5.602122 6.205213 5.493166 6.879870 5.848123 5.624114 6.298327 6.086338 6.410654 3.242398 4.514514 2.633581 4.615684 3.751712 3.772730 4.340080 1.771631 1.771495 0.000000 8.071692 6.172372 11.170146 10.480916 4.027728 2.659564 7.803430 5.139158 3.967312 7.595755 8.726245 8.844232 6.158432 6.526391 10.160433 8.017826 10.264088 4.031563 3.349349 4.240330 2.130563 5.696484 1.093863 6.542548 6.486784 7.906034 7.859248 8.486923 5.413940 8.365571 8.839282 6.256739 10.247626 10.709705 10.752455 8.694631 8.053118 7.019676 0.000000 8.372159 6.823206 11.678902 10.667078 3.660691 2.763458 8.156132 5.249345 4.026086 7.720442 9.320239 9.365716 6.248684 6.951161 10.756632 8.869573 10.655859 3.924796 3.285480 4.229629 2.128018 5.658392 1.095213 6.233353 6.688423 7.624556 8.000063 8.411076 5.693066 8.304044 9.522480 6.095219 10.880113 11.416379 11.198937 9.664101 8.930326 7.912428 1.768755 0.000000 7.229114 5.125132 10.119359 9.244437 2.448923 3.312462 6.643078 4.090401 4.363001 6.413999 7.963260 7.848768 4.883644 5.363997 9.455484 7.520317 9.148566 2.868928 2.807337 4.121643 2.116584 5.452776 1.088740 5.953162 6.515378 7.322717 7.784472 8.138424 4.660394 7.069461 7.922311 4.761622 9.696267 10.032187 9.918608 8.249544 7.739392 6.508870 1.790030 1.773854 0.000000 4.382977 6.206351 8.688203 7.062246 3.820194 4.607750 5.614808 2.974494 3.838775 4.315795 6.153542 6.626766 3.875350 5.345248 7.147059 6.488968 7.482913 3.037113 3.019062 2.720504 4.221927 2.160511 5.440943 1.085071 3.408192 2.151838 3.878824 3.401748 2.961188 4.472886 7.393619 4.011093 7.126856 8.144256 7.182916 7.577874 6.360811 6.121006 6.301319 5.772283 5.472133 0.000000 5.381726 7.209164 9.760520 8.976740 6.162032 3.996031 7.190767 4.788730 2.738796 6.384831 6.482347 7.621873 6.057133 6.791719 7.231856 5.952172 8.857898 4.969805 3.982309 2.695569 4.572357 2.154122 5.987007 3.404390 1.084932 3.878604 2.157083 3.404995 3.965122 7.081564 8.065697 6.798450 6.699310 8.062906 7.759340 6.865647 5.213891 5.715896 6.185897 6.606719 6.497990 4.301883 0.000000 4.294500 7.576293 8.549653 6.817494 6.078509 6.723631 6.269128 4.682557 5.648330 4.843414 6.171756 6.904726 5.190904 6.522304 6.666267 6.834245 7.406051 5.249562 5.305221 4.653565 6.544462 3.407496 7.848564 2.149682 3.879305 1.085643 3.403680 2.157740 4.357906 4.700070 7.858358 5.478862 6.477402 7.754598 6.452234 7.895639 6.555876 6.862015 8.638329 8.215521 7.883467 2.472096 4.964213 0.000000 5.308326 8.420499 9.635321 8.783582 7.772236 6.327547 7.713231 6.004434 4.973595 6.753108 6.497952 7.864119 6.975037 7.754487 6.753336 6.326205 8.791377 6.564991 5.912789 4.644972 6.782869 3.407458 8.243897 3.879428 2.149915 3.403249 1.085617 2.157067 5.096608 7.227041 8.493671 7.758451 5.998927 7.665580 7.083984 7.214046 5.448862 6.504240 8.562084 8.829419 8.634160 4.964440 2.481431 4.302814 0.000000 4.787828 8.583006 9.041618 7.751890 7.742879 7.397676 7.301564 5.965480 6.082026 6.079913 6.345597 7.526554 6.618974 7.640375 6.455252 6.758821 8.092065 6.676615 6.415402 5.367926 7.552293 3.888860 8.995720 3.403183 3.402928 2.156316 2.156478 1.085718 5.257554 6.181197 8.397239 7.219890 5.874968 7.504479 6.393600 7.724464 6.132393 7.038876 9.569697 9.485209 9.197453 4.297465 4.302270 2.486798 2.486004 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6772,1.1668,-.1505;1.4137,-3.0156,.8133;5.9872,-.5374,.1776;4.7096,-.1078,-1.647;-1.9282,-2.6668,-1.3287;-5.0601,-.9193,.9466;2.5504,-1.3058,-.3854;-.7187,-.9237,-.5004;-4.6294,.4103,.82;1.7099,-.3898,-1.1517;3.0022,.5709,1.0719;3.6236,-.7206,.4092;.5346,-1.4063,-.999;1.5022,-2.1213,-.0032;4.0209,1.6991,1.2733;2.3338,.2188,2.4119;4.9008,-.4332,-.4473;-1.8836,-1.6052,-.6996;-3.0995,-1.0086,-.0885;-3.4621,.3519,.2117;-4.1536,-1.7459,.3954;-2.7618,1.6194,-.0935;-4.4587,-3.1995,.4451;-2.1928,1.8366,-1.3585;-2.7103,2.6404,.8685;-1.5862,3.057,-1.6549;-2.098,3.8567,.5691;-1.5365,4.0684,-.6925;-.6958,-.123,.1195;2.0595,-.1737,-2.1588;3.8837,-1.4287,1.1996;.3501,-1.9963,-1.8987;3.5515,2.5604,1.7589;4.8365,1.3416,1.9078;4.4481,2.0226,.3224;3.1019,-.0613,3.1431;1.7828,1.0743,2.8134;1.639,-.6192,2.3139;-4.7046,-3.5032,1.4668;-5.3231,-3.4252,-.1884;-3.603,-3.7652,.0804;-2.24,1.0589,-2.1137;-3.1467,2.4712,1.8473;-1.158,3.2186,-2.6394;-2.0589,4.6386,1.3212;-1.0617,5.0168,-.9244; 0.2731554 0.1132399 0.0914073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6024,1.3786,.0942;1.936,-2.9146,.1831;6.1053,.2485,-.0058;4.6954,.8608,-1.6726;-1.5217,-2.5972,-1.7654;-4.7316,-1.7933,.8991;2.7818,-.8557,-.6525;-.5083,-.9099,-.6218;-4.4927,-.416,1.0272;1.7952,.0705,-1.2018;3.0432,.7378,1.1506;3.7999,-.2996,.2307;.7699,-1.1071,-1.2389;1.8698,-1.8713,-.4346;3.9125,1.9324,1.5617;2.4814,.0395,2.4;4.9872,.3257,-.5722;-1.5846,-1.6871,-.933;-2.8362,-1.3986,-.1847;-3.3631,-.1871,.389;-3.7537,-2.3585,.1693;-2.8589,1.2031,.3236;-3.8543,-3.8226,-.0652;-2.3972,1.7433,-.8876;-2.8912,2.0134,1.4694;-1.9759,3.0714,-.9484;-2.4648,3.3394,1.4046;-2.0068,3.8712,.1968;-.5571,-.2518,.1467;2.0676,.5296,-2.1494;4.1851,-1.1076,.8572;.62,-1.5212,-2.238;3.3515,2.6135,2.2089;4.7877,1.5735,2.1108;4.2621,2.4873,.6892;3.3088,-.2897,3.0402;1.855,.7212,2.9828;1.8828,-.8379,2.1427;-3.9996,-4.3522,.8808;-4.7128,-4.0444,-.7081;-2.9507,-4.1768,-.5587;-2.384,1.1308,-1.7831;-3.2452,1.5957,2.4059;-1.6291,3.4819,-1.8915;-2.4885,3.9562,2.2976;-1.6759,4.904,.1478; 0.000000 4.306994 0.000000 4.643662 5.236786 0.000000 3.599580 5.031016 2.267397 0.000000 5.387459 3.981639 8.328656 7.114716 0.000000 7.129321 6.799069 11.064653 10.125532 4.248407 0.000000 2.634470 2.377536 3.561385 2.765635 4.774065 7.729010 0.000000 3.194469 3.262128 6.742527 5.596281 2.276353 4.574889 3.290693 0.000000 6.421905 6.948719 10.668993 9.661328 4.624162 1.403712 7.478866 4.340355 0.000000 1.851423 3.293734 4.476564 3.042635 4.293751 7.105363 1.460469 2.569760 6.688998 0.000000 1.897970 3.937236 3.309583 3.273465 6.361091 8.180253 2.420479 4.297592 7.624717 2.745253 0.000000 2.768393 3.211645 2.381426 2.402300 6.130552 8.687045 1.458081 4.433989 8.331638 2.491619 1.579555 0.000000 2.940830 2.578583 5.641392 4.412532 2.783734 5.942051 2.110646 1.432972 5.771272 1.561840 3.779016 3.463099 0.000000 3.303472 1.214188 4.755756 4.120822 3.714914 6.735243 1.382306 2.571956 6.688568 2.089277 3.270650 2.576509 1.562348 0.000000 2.792261 5.412972 3.178190 3.496013 7.817756 9.436084 3.735579 5.691191 8.743469 3.947948 1.533547 2.601124 5.192057 4.756679 0.000000 2.807504 3.733464 4.354738 4.707669 6.350412 7.592067 3.195195 4.355576 7.122580 3.666681 1.537566 2.561050 4.181539 3.472759 2.516680 0.000000 3.606883 4.514391 1.255828 1.257862 7.234169 10.055332 2.503187 5.632916 9.642465 3.263499 2.630042 1.563761 4.503672 3.816288 2.879229 3.898034 0.000000 4.539881 3.891962 7.983848 6.817453 1.234891 3.643009 4.453707 1.363596 3.730339 3.818975 5.624786 5.680934 2.444099 3.495074 7.038660 5.533806 6.882614 0.000000 5.243268 5.020761 9.093783 8.002797 2.379671 2.218744 5.663562 2.418502 2.275600 4.964158 6.396487 6.739391 3.768324 4.736339 7.726007 6.084963 8.020579 1.486519 0.000000 5.214752 5.963372 9.486618 8.383774 3.720259 2.170886 6.268247 3.113474 1.317482 5.404110 6.517299 7.165617 4.536234 5.558587 7.668178 6.184926 8.421021 2.675952 1.440318 0.000000 6.531344 5.716853 10.199385 9.227350 2.963385 1.344757 6.756214 3.640990 2.248447 6.210476 7.533081 7.829440 4.900177 5.676787 8.894984 7.042944 9.173764 2.524050 1.374189 2.217139 0.000000 4.470549 6.321861 9.020870 7.821063 4.538023 3.580027 6.083424 3.299002 2.405411 5.026852 5.977815 6.826857 4.576633 5.690977 6.922119 5.846712 7.945593 3.399422 2.651019 1.480280 3.675520 0.000000 7.540107 5.866396 10.759773 9.880096 3.135797 2.412018 7.292868 4.470981 3.634036 6.954526 8.357714 8.431328 5.489542 6.058872 9.802588 7.818910 9.779494 3.234979 2.631824 3.696558 1.486209 5.138092 0.000000 4.134429 6.451285 8.677827 7.190285 4.514055 4.598826 5.799280 3.267707 3.566540 4.524669 5.895991 6.620291 4.275289 5.610541 6.771014 6.124708 7.525810 3.525642 3.249401 2.507854 4.447695 1.404251 5.811985 0.000000 4.741933 7.017249 9.285892 8.292004 5.796287 4.266537 6.701992 4.312412 2.943223 5.733394 6.078250 7.187142 5.520449 6.433002 6.804750 5.798888 8.311736 4.601403 3.792289 2.496465 4.641971 1.403802 6.110837 2.423341 0.000000 4.093477 7.239819 8.611789 7.065251 5.745120 5.888276 6.176135 4.255688 4.732735 4.825980 5.919621 6.790696 5.008276 6.283616 6.501557 6.345950 7.494284 4.774586 4.615666 3.785593 5.821797 2.426492 7.199706 1.394621 2.793303 0.000000 4.701477 7.744149 9.218994 8.178141 6.795677 5.633653 7.025467 5.098101 4.284586 5.968764 6.096768 7.339418 6.100990 7.023060 6.532540 6.028706 8.277818 5.612955 5.011288 3.778176 5.971023 2.426465 7.442160 2.793999 1.394333 2.418119 0.000000 4.387460 7.848099 8.886577 7.581377 6.776810 6.324834 6.781963 5.076824 5.024825 5.554807 6.019122 7.149435 5.878251 6.957246 6.376482 6.299187 7.878922 5.687660 5.348315 4.283242 6.470016 2.803691 7.916851 2.419965 2.419253 1.397150 1.396897 0.000000 2.706251 3.647924 6.682877 5.668892 3.176119 4.513209 3.485880 1.012978 4.036302 2.730447 3.866343 4.358055 2.100506 2.974997 5.171989 3.793987 5.620410 2.069303 2.572914 2.817187 3.828481 2.728770 4.864973 2.904532 3.511225 3.775664 4.256563 4.370697 0.000000 2.443631 4.161742 4.580157 2.691224 4.775689 7.804985 2.160953 3.322782 7.349997 1.087632 3.447509 3.058390 2.278520 2.957055 4.375389 4.594398 3.324645 4.442048 5.623643 6.037316 6.899609 5.553283 7.639008 4.795762 6.315609 4.924727 6.408501 5.768169 3.573727 0.000000 3.665205 2.962770 2.504191 3.245753 6.454851 8.943143 2.076564 4.924929 8.707042 3.367401 2.189918 1.092598 4.007187 2.759096 3.132472 2.568769 2.177404 6.068834 7.104225 7.618500 8.066147 7.432479 8.535523 7.382338 7.758193 7.660418 8.018553 7.972729 4.870882 4.025454 0.000000 3.848775 3.087914 6.180943 4.754239 2.442954 6.209245 2.762274 2.063696 6.166250 2.233493 4.738946 4.207043 1.091900 2.221956 6.099645 5.235617 5.025791 2.567226 4.021975 4.954347 5.062131 5.107401 5.480594 4.645825 6.210197 5.430785 6.812481 6.473481 2.946825 2.511778 4.739382 0.000000 3.009340 6.055279 4.252197 4.465909 8.166626 9.298958 4.532881 5.943459 8.491495 4.530039 2.175554 3.549631 5.691569 5.412620 1.094265 2.723690 3.955228 7.261658 7.753337 7.499338 8.908615 6.641672 9.925638 6.587320 6.314861 6.209575 5.916348 5.860177 5.266747 4.998615 4.045765 6.658184 0.000000 3.775019 5.656043 2.823412 3.851102 8.498717 10.169548 4.190524 6.456151 9.552918 4.710345 2.159562 2.831740 5.877804 5.182639 1.093786 2.784848 2.965723 7.778354 8.498666 8.514618 9.601293 7.861351 10.418136 7.787278 7.718127 7.572842 7.497713 7.423458 5.979578 5.161261 3.020417 6.771944 1.775879 0.000000 2.942420 5.903162 2.982013 2.900317 8.082737 9.962665 3.894517 6.001424 9.229907 3.937357 2.181607 2.861908 5.369647 5.097442 1.091444 3.476929 2.605640 7.364941 8.139510 8.086191 9.381139 7.245109 10.308333 6.883811 7.211318 6.475804 6.818346 6.438748 5.569703 4.087438 3.599647 6.156498 1.776109 1.769760 0.000000 3.791232 4.115479 4.169881 5.045463 7.193856 8.455325 3.772788 5.325864 8.058036 4.518293 2.167235 2.852049 5.042251 4.079935 2.736482 1.096712 4.030533 6.456350 7.027886 7.180012 7.899377 6.902775 8.569431 7.219342 6.797890 7.425167 7.012857 7.324846 4.828885 5.398500 2.490414 6.050231 3.020127 2.553887 3.761314 0.000000 2.973175 4.589572 5.217343 5.455359 6.705174 7.351679 4.069566 4.608568 6.738772 4.235323 2.183856 3.521213 4.726815 4.289543 2.778504 1.094034 4.754546 5.741499 6.044396 5.897504 6.989807 5.433595 7.907792 5.840017 5.146452 5.970997 5.292079 5.709410 3.848112 5.140243 3.645895 5.814700 2.533574 3.176091 3.764843 1.771705 0.000000 3.031034 2.855765 4.860614 5.035127 5.473460 6.797756 2.936235 3.655794 6.486134 3.466724 2.193960 2.760535 3.570127 2.776735 3.483057 1.092891 4.285063 4.712124 5.291568 5.569360 6.162501 5.473395 6.833610 5.844950 5.601259 6.302869 6.074228 6.410198 3.206267 4.508444 2.650618 4.609969 3.751396 3.775442 4.339403 1.771841 1.771293 0.000000 8.052475 6.146974 11.138326 10.454594 4.027668 2.661668 7.782295 5.128010 3.969737 7.581377 8.693781 8.813578 6.145885 6.506537 10.127254 7.974905 10.235079 4.028008 3.348497 4.242060 2.131109 5.698546 1.093855 6.546029 6.488198 7.908925 7.860730 8.489014 5.404038 8.356111 8.804416 6.251551 10.213843 10.669730 10.727171 8.635927 8.027092 6.967464 0.000000 8.362622 6.802815 11.659971 10.653909 3.659931 2.766050 8.144953 5.245028 4.028019 7.715578 9.299447 9.347308 6.242552 6.937456 10.736387 8.837199 10.639862 3.923371 3.285623 4.231294 2.128857 5.660150 1.095249 6.236287 6.690060 7.627717 8.002314 8.414091 5.690781 8.304929 9.499931 6.094711 10.856729 11.391512 11.187745 9.617363 8.914596 7.868364 1.768701 0.000000 7.212365 5.101324 10.094578 9.223917 2.448063 3.313298 6.625697 4.079422 4.363090 6.401280 7.937331 7.824756 4.871176 5.344885 9.429810 7.485914 9.125934 2.864366 2.805518 4.121344 2.116826 5.452497 1.088815 5.954976 6.514241 7.323773 7.783535 8.138245 4.651098 7.061366 7.895853 4.756222 9.668708 10.003710 9.899106 8.200127 7.721856 6.465930 1.789732 1.773428 0.000000 4.413227 6.236493 8.718117 7.085412 3.826499 4.610415 5.648851 3.005213 3.838879 4.350562 6.181802 6.658993 3.905267 5.378325 7.174614 6.508535 7.513208 3.050011 3.026146 2.722818 4.226532 2.160695 5.445179 1.084933 3.408045 2.151489 3.878848 3.401691 2.995573 4.506885 7.425286 4.032871 7.143483 8.172568 7.219650 7.595342 6.391413 6.123127 6.306396 5.775962 5.476413 0.000000 5.374968 7.220081 9.750086 8.957061 6.160432 3.995636 7.189476 4.789162 2.739381 6.383383 6.469614 7.613016 6.058943 6.800946 7.215190 5.934354 8.846191 4.968259 3.980604 2.694512 4.571314 2.154018 5.986340 3.404198 1.084869 3.878154 2.156874 3.404642 3.967825 7.079130 8.057101 6.798624 6.677659 8.038353 7.752593 6.849268 5.206682 5.682310 6.186551 6.607720 6.495974 4.301827 0.000000 4.337005 7.611144 8.592533 6.849636 6.081404 6.726175 6.309164 4.707076 5.649184 4.882492 6.214036 6.948212 5.219171 6.559154 6.710740 6.867550 7.448266 5.257386 5.309488 4.655097 6.547681 3.407669 7.851385 2.149598 3.878831 1.085558 3.403419 2.157616 4.386845 4.737944 7.900897 5.496338 6.509489 7.799695 6.508147 7.932801 6.596911 6.875223 8.641743 8.219205 7.885379 2.471712 4.963677 0.000000 5.313627 8.441332 9.638813 8.772334 7.771104 6.328035 7.722299 6.010277 4.974649 6.759769 6.501800 7.869464 6.982894 7.773069 6.753528 6.328627 8.792193 6.565195 5.912513 4.644894 6.782787 3.407920 8.243739 3.879598 2.150019 3.403258 1.085607 2.157015 5.105318 7.230241 8.500283 7.761247 5.993037 7.658670 7.093385 7.224152 5.458994 6.489692 8.562793 8.831290 8.632383 4.964454 2.481197 4.302625 0.000000 4.814480 8.612695 9.068921 7.762489 7.742904 7.399701 7.327078 5.979755 6.083605 6.101858 6.374395 7.554438 6.636121 7.669245 6.485359 6.783771 8.116427 6.679830 6.417228 5.368863 7.553947 3.889379 8.996982 3.403328 3.402811 2.156433 2.156395 1.085688 5.275833 6.198966 8.425867 7.228210 5.896603 7.531548 6.433869 7.758130 6.164467 7.043711 9.571593 9.488371 9.197031 4.297272 4.301965 2.486632 2.486045 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6756,1.1704,-.147;1.4268,-3.0272,.7849;5.9866,-.524,.1801;4.7054,-.0779,-1.6366;-1.9174,-2.6611,-1.3448;-5.0423,-.9424,.9638;2.5583,-1.2995,-.3931;-.7092,-.925,-.5035;-4.6229,.391,.8342;1.7164,-.3816,-1.1556;2.9958,.572,1.0782;3.6242,-.7149,.4119;.5429,-1.4022,-1.0115;1.5138,-2.1269,-.0251;4.0095,1.703,1.2902;2.3204,.2121,2.4119;4.9005,-.4178,-.4414;-1.8738,-1.6041,-.7078;-3.0899,-1.0156,-.0877;-3.4602,.3426,.2164;-4.135,-1.7611,.4027;-2.7724,1.6163,-.0932;-4.427,-3.2175,.4511;-2.2182,1.8429,-1.3635;-2.7182,2.6344,.8717;-1.621,3.0677,-1.6603;-2.1161,3.8557,.5716;-1.5668,4.0752,-.6939;-.6842,-.1273,.1203;2.0668,-.1576,-2.1606;3.8847,-1.4257,1.1997;.3586,-1.9829,-1.9176;3.5325,2.5645,1.7672;4.8174,1.3506,1.938;4.448,2.0251,.344;3.0831,-.0873,3.1409;1.7799,1.07,2.8226;1.6144,-.6148,2.3017;-4.661,-3.5267,1.474;-5.2946,-3.4502,-.1756;-3.5696,-3.7749,.0774;-2.2697,1.069,-2.1221;-3.1438,2.4589,1.854;-1.2033,3.2359,-2.6481;-2.0744,4.6347,1.3265;-1.099,5.027,-.9263; 0.2720992 0.1133647 0.0914559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6097,1.3822,.075;1.9263,-2.9128,.2139;6.1086,.2355,-.0022;4.7049,.8223,-1.683;-1.5183,-2.6041,-1.7621;-4.7419,-1.7953,.8812;2.7825,-.8659,-.6408;-.5089,-.9128,-.6215;-4.5013,-.4185,1.0145;1.8007,.0574,-1.2043;3.0459,.7504,1.1422;3.8003,-.302,.238;.7716,-1.1174,-1.2324;1.8659,-1.8754,-.4142;3.9181,1.9474,1.5392;2.479,.0711,2.3994;4.9915,.3062,-.5721;-1.5848,-1.6909,-.9332;-2.8404,-1.4011,-.1917;-3.3672,-.1902,.384;-3.7615,-2.36,.1548;-2.86,1.1991,.3275;-3.8628,-3.8233,-.0849;-2.3991,1.7481,-.8799;-2.8888,2.0003,1.48;-1.9744,3.0755,-.9301;-2.4591,3.3257,1.4257;-2.0012,3.866,.2217;-.5605,-.2452,.1386;2.078,.5043,-2.1561;4.1816,-1.102,.8771;.6241,-1.5419,-2.2275;3.3596,2.6354,2.1809;4.7938,1.5938,2.0914;4.2659,2.4932,.6606;3.303,-.2393,3.053;1.8415,.7584,2.9634;1.8899,-.8156,2.1529;-4.0115,-4.3559,.8588;-4.7192,-4.0425,-.7315;-2.9578,-4.1765,-.5765;-2.3896,1.1434,-1.7807;-3.2426,1.5759,2.4136;-1.6276,3.493,-1.8702;-2.4801,3.9351,2.3238;-1.6673,4.8982,.1806; 0.000000 4.308872 0.000000 4.643362 5.239317 0.000000 3.603374 5.026930 2.267116 0.000000 5.389833 3.983112 8.326537 7.104624 0.000000 7.147742 6.794056 11.074256 10.132648 4.246518 0.000000 2.634690 2.377676 3.561460 2.762609 4.772412 7.732877 0.000000 3.200054 3.260032 6.744849 5.596500 2.276102 4.577783 3.291735 0.000000 6.439746 6.940952 10.678600 9.673249 4.624390 1.404032 7.482944 4.342917 0.000000 1.851526 3.293757 4.476001 3.041158 4.290797 7.112551 1.460753 2.571967 6.698192 0.000000 1.897533 3.941387 3.309841 3.277102 6.365543 8.197511 2.420936 4.302688 7.638277 2.745310 0.000000 2.767948 3.213867 2.382202 2.402599 6.130909 8.695610 1.458130 4.436276 8.338690 2.491475 1.579340 0.000000 2.942725 2.578440 5.641589 4.408704 2.781135 5.943560 2.111147 1.433379 5.774162 1.562059 3.781513 3.464083 0.000000 3.304080 1.214212 4.756700 4.116726 3.714974 6.734126 1.382227 2.570838 6.686255 2.089045 3.272589 2.577379 1.562531 0.000000 2.791377 5.417107 3.178818 3.502511 7.821076 9.457081 3.735827 5.696207 8.761218 3.947393 1.533297 2.601282 5.193730 4.758250 0.000000 2.806644 3.739737 4.355271 4.710059 6.360309 7.611211 3.195712 4.361315 7.133215 3.666943 1.537281 2.560584 4.185377 3.475795 2.516163 0.000000 3.607329 4.513861 1.256118 1.257992 7.229346 10.063191 2.501609 5.633992 9.651744 3.262258 2.630900 1.563648 4.502206 3.814877 2.881589 3.898391 0.000000 4.545880 3.890552 7.985360 6.814585 1.235091 3.642918 4.454110 1.363894 3.730836 3.819882 5.631197 5.683282 2.443525 3.494383 7.044928 5.543027 6.882265 0.000000 5.255560 5.017033 9.099366 8.006185 2.379370 2.218663 5.666095 2.420569 2.275782 4.969134 6.407499 6.744696 3.769592 4.735365 7.738493 6.097249 8.024781 1.486757 0.000000 5.228563 5.955031 9.493243 8.393874 3.721672 2.171053 6.271008 3.115013 1.317564 5.412167 6.525919 7.169868 4.538941 5.555424 7.679790 6.189387 8.427825 2.676580 1.440506 0.000000 6.546756 5.714852 10.206850 9.229544 2.960707 1.344563 6.759342 3.643709 2.248544 6.215215 7.549156 7.837260 4.900711 5.676810 8.913205 7.063425 9.178827 2.523798 1.374044 2.217172 0.000000 4.480563 6.310995 9.026217 7.836580 4.542140 3.579788 6.085982 3.299766 2.404716 5.037081 5.978631 6.827903 4.581243 5.686551 6.926012 5.836897 7.953105 3.401122 2.651567 1.480095 3.675546 0.000000 7.554514 5.867836 10.766119 9.876282 3.129810 2.412237 7.294843 4.473000 3.634418 6.956134 8.375814 8.439585 5.487787 6.059760 9.822411 7.845786 9.781999 3.233583 2.631303 3.696544 1.486236 5.138079 0.000000 4.137181 6.452092 8.685588 7.208980 4.527283 4.598533 5.808546 3.274184 3.564065 4.539002 5.893383 6.624569 4.288234 5.615817 6.767418 6.112412 7.536213 3.534527 3.253605 2.508345 4.450105 1.404178 5.815064 0.000000 4.753164 6.994715 9.287853 8.310025 5.795656 4.266061 6.698946 4.308850 2.944053 5.742097 6.074244 7.182382 5.520430 6.419983 6.807301 5.777548 8.317425 4.598764 3.790229 2.495682 4.640001 1.403853 6.108291 2.423260 0.000000 4.089441 7.237681 8.617528 7.089244 5.758357 5.887730 6.184382 4.260245 4.730253 4.841087 5.907940 6.791093 5.021218 6.286979 6.487769 6.320169 7.504728 4.782313 4.619005 3.785743 5.823709 2.426301 7.202344 1.394577 2.792972 0.000000 4.707137 7.721313 9.219233 8.200894 6.797736 5.633115 7.022402 5.094990 4.284655 5.978706 6.084204 7.331501 6.102763 7.010178 6.525434 5.993786 8.283738 5.612001 5.010289 3.777716 5.969736 2.426681 7.440374 2.794206 1.394335 2.418082 0.000000 4.385178 7.834356 8.888200 7.606877 6.784590 6.324287 6.783697 5.076875 5.023520 5.567214 6.002286 7.143515 5.885322 6.951466 6.360418 6.262247 7.886729 5.690858 5.349458 4.283095 6.470354 2.803720 7.917302 2.420097 2.419051 1.397180 1.396839 0.000000 2.713369 3.647760 6.687932 5.672996 3.177215 4.520905 3.488350 1.012987 4.040697 2.733216 3.873593 4.362334 2.101178 2.975069 5.179460 3.801308 5.624406 2.070736 2.577359 2.817919 3.836497 2.721940 4.874176 2.896696 3.501717 3.764061 4.244061 4.357062 0.000000 2.442919 4.161339 4.577949 2.688068 4.769840 7.811887 2.161047 3.324923 7.361563 1.087513 3.446222 3.057475 2.278174 2.956760 4.373073 4.593588 3.322148 4.441887 5.628510 6.048551 6.902483 5.570907 7.636165 4.818755 6.334680 4.953412 6.432341 5.796121 3.576238 0.000000 3.664569 2.967416 2.505039 3.245105 6.458437 8.950464 2.077796 4.927697 8.710908 3.368205 2.188964 1.092649 4.009786 2.761917 3.131519 2.567558 2.176903 6.072512 7.109150 7.619677 8.074472 7.428383 8.546551 7.383487 7.744548 7.655980 8.000292 7.958505 4.875202 4.025652 0.000000 3.850096 3.087944 6.179905 4.747543 2.436169 6.206667 2.762853 2.063635 6.167900 2.233641 4.740761 4.207643 1.091897 2.222920 6.100281 5.239320 5.022911 2.564455 4.020824 4.957558 5.057456 5.116646 5.470594 4.666931 6.215524 5.454923 6.822404 6.491230 2.946749 2.511175 4.742161 0.000000 3.011230 6.058551 4.252391 4.475209 8.172757 9.324949 4.533675 5.950450 8.513538 4.531655 2.174964 3.549299 5.694894 5.414171 1.094134 2.720020 3.958276 7.270561 7.769247 7.514163 8.931296 6.646834 9.950406 6.581620 6.319521 6.190579 5.907974 5.838758 5.275976 4.999417 4.042737 6.660857 0.000000 3.774812 5.661956 2.820808 3.853502 8.503869 10.192229 4.190548 6.462306 9.571256 4.709661 2.160464 2.831339 5.880199 5.185225 1.094018 2.787791 2.965084 7.786155 8.512492 8.526466 9.621647 7.864305 10.441179 7.783967 7.717589 7.558672 7.486505 7.404805 5.988699 5.157950 3.019402 6.772931 1.774803 0.000000 2.938129 5.907491 2.988659 2.911539 8.081442 9.979056 3.895861 6.003573 9.244889 3.935492 2.181229 2.865046 5.369367 5.099030 1.091298 3.476052 2.613282 7.367313 8.148058 8.095796 9.394054 7.250082 10.321309 6.881150 7.218304 6.466113 6.819431 6.430720 5.573669 4.083683 3.602691 6.155161 1.775741 1.770569 0.000000 3.790115 4.135651 4.175067 5.051959 7.212690 8.476950 3.782548 5.337209 8.068141 4.524303 2.167219 2.859321 5.054063 4.094356 2.729748 1.096609 4.036111 6.472044 7.044022 7.184551 7.924862 6.890501 8.604634 7.206322 6.769640 7.396210 6.968449 7.280410 4.839487 5.402669 2.500174 6.062765 3.004584 2.551004 3.757351 0.000000 2.964056 4.587444 5.222627 5.458198 6.702649 7.362003 4.063706 4.600936 6.739075 4.226402 2.183385 3.519794 4.718874 4.283198 2.784579 1.094002 4.756723 5.737780 6.044643 5.889344 7.000441 5.407946 7.926106 5.808010 5.110636 5.923638 5.239391 5.651611 3.841418 5.131268 3.645490 5.806793 2.537641 3.189694 3.766970 1.771797 0.000000 3.037530 2.856447 4.852516 5.032042 5.490174 6.823349 2.933250 3.668891 6.503945 3.469979 2.193253 2.753266 3.577954 2.777387 3.482000 1.092763 4.278325 4.729009 5.311772 5.581879 6.189934 5.472846 6.866369 5.845159 5.587282 6.291152 6.049226 6.386526 3.222951 4.510600 2.638519 4.617111 3.751025 3.773868 4.338317 1.771777 1.771091 0.000000 8.070847 6.144602 11.146289 10.452344 4.019221 2.662802 7.783815 5.129842 3.970796 7.583924 8.715620 8.822953 6.143234 6.505230 10.152473 8.006181 10.238978 4.025299 3.347558 4.241871 2.131155 5.697916 1.093852 6.548465 6.484387 7.910521 7.857316 8.488007 5.415368 8.354304 8.815686 6.239646 10.244949 10.698259 10.745500 8.675422 8.052553 7.002493 0.000000 8.374531 6.806793 11.665113 10.648285 3.657416 2.766035 8.147052 5.247306 4.028547 7.716348 9.315543 9.354851 6.241467 6.939802 10.753458 8.862182 10.641124 3.923703 3.286104 4.232246 2.129200 5.661477 1.095238 6.239893 6.689975 7.631480 8.003152 8.416610 5.698345 8.300920 9.510996 6.086209 10.878534 11.412030 11.197565 9.651017 8.929938 7.900151 1.768654 0.000000 7.223920 5.106407 10.099238 9.215699 2.439266 3.313297 6.626809 4.080550 4.363051 6.400229 7.954367 7.832397 4.867877 5.346884 9.447465 7.513728 9.126032 2.861917 2.804404 4.120704 2.116662 5.451921 1.088768 5.958629 6.510440 7.326912 7.780681 8.138353 4.659736 7.054379 7.907990 4.743064 9.690885 10.025021 9.909413 8.238408 7.740589 6.499572 1.789608 1.773326 0.000000 4.415285 6.249601 8.729626 7.102439 3.847515 4.610347 5.664527 3.018049 3.835646 4.366963 6.183985 6.669211 3.924908 5.393486 7.173140 6.505792 7.526046 3.065783 3.033567 2.723948 4.231066 2.160755 5.451030 1.084990 3.408087 2.151489 3.879102 3.401832 2.992827 4.528652 7.435450 4.061133 7.139512 8.172927 7.216430 7.594820 6.368376 6.133869 6.311896 5.781125 5.483983 0.000000 5.389968 7.190558 9.750792 8.972924 6.154799 3.995106 7.182842 4.783147 2.742094 6.389844 6.468619 7.606716 6.054793 6.782693 7.223429 5.916208 8.850248 4.961963 3.976311 2.693296 4.567504 2.154026 5.981432 3.404100 1.084865 3.877819 2.156757 3.404404 3.960453 7.095034 8.040583 6.797903 6.690697 8.042905 7.764829 6.822654 5.178726 5.668309 6.180131 6.605842 6.489266 4.301871 0.000000 4.326588 7.616283 8.599376 6.875197 6.099090 6.725793 6.321415 4.714011 5.646268 4.899024 6.199794 6.950393 5.236312 6.568450 6.690798 6.841225 7.460076 5.268083 5.314196 4.655531 6.550734 3.407498 7.855678 2.149566 3.878473 1.085529 3.403254 2.157464 4.375832 4.769213 7.899885 5.527048 6.482165 7.780435 6.491318 7.904326 6.547982 6.864556 8.645035 8.224287 7.890787 2.471723 4.963316 0.000000 5.319923 8.412036 9.636581 8.795979 7.770564 6.327335 7.715817 6.005261 4.975314 6.768327 6.486544 7.857949 6.982003 7.755481 6.745620 6.287228 8.796625 6.562172 5.910374 4.644203 6.780502 3.408126 8.240551 3.879825 2.150066 3.403317 1.085627 2.157084 5.092635 7.253755 8.476099 7.768440 5.984263 7.644970 7.096073 7.169507 5.401605 6.457230 8.557610 8.831232 8.627743 4.964728 2.481073 4.302544 0.000000 4.807577 8.598096 9.068606 7.790504 7.751229 7.399173 7.328081 5.979406 6.082326 6.113863 6.351639 7.545877 6.643252 7.662898 6.461409 6.739135 8.123631 6.683100 6.418397 5.368738 7.554332 3.889424 8.997502 3.403394 3.402713 2.156423 2.156419 1.085705 5.261303 6.228509 8.408194 7.247411 5.864411 7.504428 6.420098 7.703823 6.098695 7.013688 9.570484 9.491157 9.197204 4.297301 4.301845 2.486336 2.486263 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6843,1.1707,-.172;1.4161,-3.0124,.826;5.9881,-.535,.1864;4.7095,-.1243,-1.6401;-1.9162,-2.6697,-1.329;-5.0524,-.938,.951;2.557,-1.3069,-.3752;-.7104,-.9267,-.4991;-4.631,.395,.8211;1.7199,-.3982,-1.1546;3.001,.5884,1.064;3.6242,-.7126,.421;.5425,-1.4127,-.9978;1.5084,-2.124,.0035;4.0187,1.719,1.2569;2.3232,.255,2.4029;4.9021,-.4381,-.4372;-1.8751,-1.6072,-.7006;-3.0944,-1.0153,-.0895;-3.4643,.3441,.2109;-4.143,-1.7585,.3964;-2.7734,1.6168,-.095;-4.4359,-3.2147,.4457;-2.2191,1.8473,-1.3644;-2.7164,2.6309,.8741;-1.6184,3.0717,-1.6559;-2.111,3.8518,.5793;-1.561,4.0749,-.6852;-.6864,-.1185,.1111;2.0735,-.1917,-2.162;3.8816,-1.4094,1.2223;.3586,-2.0067,-1.8954;3.5456,2.5881,1.7238;4.8278,1.3748,1.9079;4.454,2.0272,.3049;3.0849,-.0202,3.1423;1.7733,1.1178,2.7902;1.6249,-.5803,2.3093;-4.6736,-3.5225,1.4681;-5.3013,-3.4482,-.1838;-3.5774,-3.7728,.0758;-2.2736,1.0772,-2.1268;-3.1424,2.4524,1.8557;-1.2002,3.243,-2.6428;-2.0672,4.6275,1.3376;-1.0902,5.0262,-.9137; 0.2723547 0.1132472 0.0913036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6088,1.3823,.0768;1.93,-2.912,.2164;6.1068,.2493,-.0109;4.695,.831,-1.6868;-1.5169,-2.6082,-1.7569;-4.7462,-1.7925,.8776;2.7829,-.8644,-.6403;-.5084,-.9157,-.617;-4.5031,-.4159,1.0114;1.7992,.0574,-1.2026;3.0453,.7504,1.1431;3.8013,-.2981,.2362;.7716,-1.1187,-1.2295;1.8679,-1.8749,-.4121;3.9157,1.9472,1.5435;2.4791,.0666,2.398;4.9874,.3156,-.577;-1.5841,-1.6942,-.9288;-2.8411,-1.4023,-.1905;-3.3673,-.1901,.3828;-3.7647,-2.3593,.1544;-2.8579,1.1983,.326;-3.8675,-3.8226,-.0845;-2.3968,1.7467,-.8816;-2.8847,1.9994,1.4785;-1.9701,3.0734,-.9319;-2.4532,3.3241,1.4241;-1.9951,3.8638,.2199;-.5611,-.2447,.1401;2.0748,.5046,-2.1548;4.1873,-1.0969,.874;.6235,-1.5436,-2.2244;3.3561,2.6325,2.1873;4.7916,1.5936,2.0955;4.2628,2.4962,.6665;3.303,-.2399,3.0535;1.8362,.7498,2.9609;1.8955,-.8231,2.1489;-4.0181,-4.3545,.8594;-4.7232,-4.0414,-.7321;-2.9621,-4.177,-.5745;-2.389,1.1421,-1.7826;-3.2389,1.5755,2.4122;-1.6231,3.4905,-1.8721;-2.4729,3.9336,2.3223;-1.6595,4.8955,.1786; 0.000000 4.308529 0.000000 4.639320 5.243205 0.000000 3.597076 5.027701 2.267157 0.000000 5.390379 3.983408 8.326760 7.100815 0.000000 7.148830 6.801593 11.079034 10.128932 4.246662 0.000000 2.634486 2.377782 3.561536 2.761512 4.772461 7.736449 0.000000 3.200722 3.259727 6.744327 5.592110 2.276169 4.578311 3.291868 0.000000 6.439100 6.946013 10.679757 9.666463 4.624560 1.404242 7.484342 4.342646 0.000000 1.851579 3.293673 4.473552 3.036267 4.290592 7.112737 1.460799 2.571966 6.696594 0.000000 1.897304 3.938974 3.309941 3.276650 6.364226 8.200169 2.420078 4.301451 7.639057 2.745055 0.000000 2.766933 3.214746 2.382481 2.402452 6.131259 8.700744 1.458085 4.436554 8.341278 2.491011 1.578964 0.000000 2.943172 2.578417 5.640968 4.404977 2.781021 5.944745 2.111220 1.433522 5.773923 1.562028 3.780498 3.464183 0.000000 3.303853 1.214219 4.758325 4.115810 3.715273 6.739122 1.382200 2.570818 6.689117 2.088959 3.270609 2.577728 1.562634 0.000000 2.791413 5.414457 3.178073 3.505410 7.820319 9.458115 3.735958 5.695323 8.760306 3.948672 1.533112 2.600661 5.193706 4.756737 0.000000 2.806433 3.732722 4.358501 4.709568 6.354971 7.613901 3.192206 4.356626 7.134833 3.664242 1.537128 2.560137 4.180796 3.469813 2.516073 0.000000 3.602768 4.515999 1.256150 1.258116 7.228180 10.064855 2.501197 5.632193 9.650215 3.259254 2.630461 1.563566 4.500619 3.815327 2.882195 3.899197 0.000000 4.546428 3.891420 7.985545 6.810164 1.235185 3.643034 4.454484 1.363896 3.730806 3.819605 5.630196 5.684019 2.443532 3.495088 7.044072 5.538661 6.880890 0.000000 5.256135 5.020782 9.100831 8.001261 2.379319 2.218647 5.667589 2.420749 2.275893 4.968645 6.407958 6.747039 3.769857 4.737842 7.738228 6.096088 8.024064 1.486744 0.000000 5.227609 5.958040 9.492487 8.386179 3.721508 2.171077 6.271161 3.114392 1.317563 5.409974 6.525636 7.170910 4.537963 5.556810 7.678369 6.189262 8.424847 2.676321 1.440520 0.000000 6.548276 5.721783 10.211690 9.226893 2.961016 1.344477 6.762970 3.644500 2.248653 6.216024 7.551367 7.842134 4.902306 5.681685 8.914248 7.064222 9.180888 2.524075 1.374004 2.217117 0.000000 4.477374 6.311099 9.021028 7.825101 4.541526 3.579757 6.083340 3.298142 2.404623 5.032494 5.976217 6.825757 4.578338 5.685239 6.922700 5.835787 7.946188 3.400473 2.651427 1.480003 3.675370 0.000000 7.556876 5.876262 10.773678 9.876262 3.130023 2.412302 7.299848 4.474031 3.634626 6.958160 8.378845 8.445989 5.490303 6.065908 9.824395 7.846491 9.786501 3.233750 2.631080 3.696443 1.486221 5.137819 0.000000 4.134731 6.452142 8.678196 7.195874 4.528252 4.597868 5.805674 3.274769 3.563275 4.534604 5.891356 6.621667 4.286084 5.614630 6.765223 6.111638 7.527717 3.535862 3.254426 2.508404 4.450177 1.404151 5.815126 0.000000 4.747345 6.992587 9.280537 8.296795 5.793827 4.266652 6.694262 4.305289 2.944668 5.735722 6.069371 7.178013 5.515882 6.416535 6.800883 5.775025 8.308417 4.596655 3.789343 2.495456 4.639613 1.403882 6.107746 2.423269 0.000000 4.084873 7.235671 8.605839 7.072655 5.759027 5.887105 6.179280 4.260126 4.729476 4.834976 5.903942 6.785321 5.017958 6.283851 6.483701 6.318560 7.492550 4.783203 4.619578 3.785698 5.823704 2.426228 7.202331 1.394552 2.792911 0.000000 4.699527 7.717529 9.207960 8.184734 6.796162 5.633511 7.015886 5.091584 4.284941 5.971048 6.077496 7.324564 6.097550 7.005240 6.517040 5.990522 8.271454 5.610263 5.009686 3.777561 5.969439 2.426739 7.439925 2.794279 1.394346 2.418096 0.000000 4.377986 7.830608 8.874620 7.588903 6.784041 6.324136 6.776895 5.074875 5.023206 5.559571 5.995947 7.135805 5.880612 6.946620 6.353133 6.259446 7.872737 5.690332 5.349426 4.282981 6.470194 2.803701 7.917063 2.420122 2.419008 1.397193 1.396832 0.000000 2.712853 3.650453 6.687882 5.667605 3.177743 4.522631 3.489364 1.012982 4.040754 2.732231 3.873260 4.363752 2.101394 2.976988 5.178385 3.799684 5.622602 2.071190 2.578316 2.817243 3.838584 2.718798 4.876867 2.894712 3.496658 3.760941 4.238566 4.352352 0.000000 2.442827 4.161359 4.573684 2.681662 4.769516 7.810105 2.160949 3.324942 7.358029 1.087468 3.446497 3.056502 2.278095 2.956733 4.375751 4.591626 3.317906 4.441290 5.626804 6.044755 6.901769 5.564736 7.636880 4.812336 6.327081 4.945231 6.423433 5.786840 3.574350 0.000000 3.664800 2.970245 2.505967 3.245369 6.460947 8.960503 2.078287 4.930113 8.718124 3.368705 2.188424 1.092670 4.011491 2.763862 3.128753 2.567995 2.177286 6.075808 7.115134 7.624715 8.083670 7.429853 8.557309 7.383680 7.743789 7.652929 7.996524 7.953579 4.879790 4.025099 0.000000 3.850551 3.088147 6.179034 4.743979 2.435819 6.206241 2.762932 2.063766 6.166315 2.233702 4.739925 4.207618 1.091861 2.223210 6.100888 5.234679 5.021347 2.564069 4.019941 4.955417 5.057688 5.112899 5.471914 4.663792 6.210595 5.451055 6.817034 6.486275 2.946333 2.511245 4.743418 0.000000 3.011698 6.054741 4.251802 4.477300 8.171158 9.324296 4.533449 5.948815 8.511328 4.532822 2.174725 3.548664 5.694359 5.411876 1.094140 2.719796 3.958530 7.268792 7.767832 7.511850 8.930666 6.643408 9.950366 6.580164 6.312773 6.188103 5.899855 5.832854 5.273904 5.002317 4.040350 6.661037 0.000000 3.774944 5.658675 2.823815 3.859618 8.502579 10.194005 4.190624 6.461026 9.571042 4.710873 2.160531 2.831293 5.879869 5.183334 1.094112 2.787646 2.968800 7.784929 8.512335 8.525444 9.623086 7.861412 10.443545 7.782010 7.711754 7.554882 7.478764 7.398054 5.987882 5.160643 3.016030 6.773222 1.774356 0.000000 2.938075 5.907025 2.984567 2.915060 8.082855 9.979893 3.897617 6.004407 9.243367 3.938354 2.181137 2.864616 5.371285 5.099556 1.091265 3.475943 2.612695 7.368157 8.148503 8.094160 9.395672 7.245972 10.324359 6.878110 7.210614 6.460459 6.809062 6.421160 5.573119 4.088214 3.599892 6.158035 1.775746 1.770950 0.000000 3.789788 4.132134 4.182270 5.055201 7.209740 8.481355 3.782124 5.334436 8.070677 4.523777 2.167186 2.861579 5.052157 4.091825 2.727486 1.096603 4.040541 6.469676 7.044476 7.185257 7.927704 6.889385 8.608027 7.205487 6.766274 7.393743 6.963497 7.275953 4.839335 5.402711 2.503374 6.060943 3.000661 2.548635 3.755664 0.000000 2.961361 4.577102 5.226862 5.457137 6.691550 7.357325 4.058369 4.590456 6.733926 4.220844 2.183166 3.518975 4.709989 4.273987 2.786957 1.094000 4.757594 5.727177 6.036547 5.882708 6.993753 5.401655 7.919144 5.803157 5.103502 5.919564 5.233288 5.647023 3.833136 5.127106 3.646003 5.798002 2.540336 3.193020 3.768593 1.771876 0.000000 3.039598 2.845948 4.852759 5.028458 5.485136 6.831392 2.927195 3.665751 6.511686 3.466568 2.192961 2.750542 3.572677 2.768684 3.481659 1.092759 4.276213 4.726355 5.314517 5.587245 6.194845 5.477545 6.870045 5.849062 5.591634 6.294224 6.052740 6.389435 3.225643 4.507381 2.636768 4.611107 3.751763 3.772313 4.338028 1.771812 1.771085 0.000000 8.073719 6.154208 11.156440 10.454273 4.018813 2.663509 7.789983 5.130594 3.971228 7.586696 8.719587 8.830930 6.146172 6.512290 10.155021 8.007917 10.245559 4.024876 3.347106 4.241787 2.131176 5.697720 1.093865 6.548627 6.483800 7.910576 7.856813 8.487773 5.418349 8.355846 8.828404 6.241422 10.245025 10.701351 10.749052 8.679979 8.046273 7.007487 0.000000 8.376440 6.814732 11.671319 10.646871 3.658534 2.765708 8.151324 5.248588 4.028889 7.717741 9.318075 9.360390 6.243629 6.945419 10.755098 8.862615 10.644394 3.924602 3.286388 4.232465 2.129304 5.661537 1.095233 6.239918 6.690114 7.631513 8.003332 8.416720 5.700747 8.300822 9.520868 6.087153 10.878379 11.414048 11.200192 9.654103 8.922948 7.903509 1.768634 0.000000 7.226573 5.114555 10.107205 9.216847 2.438885 3.313230 6.632004 4.081522 4.362970 6.402761 7.957265 7.838814 4.870656 5.353052 9.449684 7.513375 9.131170 2.861685 2.803785 4.120232 2.116477 5.451209 1.088744 5.958576 6.509150 7.326738 7.779541 8.137674 4.662466 7.055927 7.918302 4.744875 9.691099 10.027447 9.913190 8.241043 7.732798 6.500977 1.789599 1.773342 0.000000 4.415555 6.251801 8.724338 7.091497 3.850388 4.609189 5.663907 3.021487 3.834441 4.365021 6.184174 6.668494 3.925129 5.394589 7.173518 6.506248 7.519785 3.069395 3.035286 2.724136 4.231364 2.160762 5.451398 1.085035 3.408135 2.151529 3.879217 3.401906 2.993485 4.524394 7.437619 4.059933 7.140522 8.173387 7.216491 7.595778 6.364444 6.138001 6.312413 5.781055 5.484621 0.000000 5.384354 7.188628 9.745328 8.961179 6.152214 3.996265 7.178651 4.778838 2.743421 6.383837 6.463876 7.603180 6.050211 6.779444 7.216645 5.913650 8.842693 4.958974 3.974889 2.692992 4.566939 2.154057 5.980654 3.404106 1.084866 3.877760 2.156745 3.404359 3.955522 7.087967 8.040892 6.792957 6.682927 8.036716 7.756919 6.819259 5.170951 5.673121 6.179241 6.605983 6.487564 4.301911 0.000000 4.322932 7.614333 8.586030 6.857503 6.100674 6.724948 6.316311 4.715098 5.645296 4.893436 6.196218 6.944188 5.233780 6.565535 6.687695 6.839866 7.446820 5.269938 5.315172 4.655569 6.550887 3.407441 7.855883 2.149558 3.878407 1.085523 3.403227 2.157421 4.373629 4.761223 7.895953 5.523867 6.481268 7.777412 6.486646 7.902116 6.544897 6.866994 8.645325 8.224362 7.891022 2.471788 4.963252 0.000000 5.311448 8.407283 9.624353 8.779372 7.768439 6.327959 7.708535 6.001171 4.975818 6.760181 6.478674 7.850051 6.976259 7.749705 6.735371 6.283344 8.783538 6.559840 5.909474 4.643986 6.780088 3.408176 8.239940 3.879898 2.150072 3.403357 1.085626 2.157121 5.086780 7.244540 8.471231 7.762679 5.973933 7.635390 7.083549 7.163299 5.395567 6.460549 8.556890 8.831403 8.626314 4.964841 2.481044 4.302541 0.000000 4.799510 8.593241 9.052009 7.770476 7.750631 7.399030 7.320072 5.977318 6.082023 6.105540 6.344106 7.536385 6.638132 7.657073 6.452734 6.735830 8.107271 6.682546 6.418360 5.368628 7.554174 3.889409 8.997258 3.403373 3.402721 2.156379 2.156467 1.085709 5.256456 6.218515 8.401115 7.242162 5.857677 7.496266 6.408486 7.698305 6.094913 7.015879 9.570244 9.491273 9.196505 4.297309 4.301868 2.486181 2.486405 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6851,1.1684,-.1689;1.4155,-3.0147,.8274;5.9877,-.5322,.1766;4.7013,-.1215,-1.6446;-1.9187,-2.67,-1.3248;-5.0575,-.9296,.9452;2.556,-1.3095,-.3748;-.7115,-.928,-.4946;-4.6319,.4024,.8167;1.7182,-.4,-1.1525;3.001,.5832,1.0663;3.6247,-.7152,.4194;.5407,-1.4143,-.9951;1.5075,-2.1261,.005;4.0183,1.713,1.2633;2.3225,.2451,2.4035;4.899,-.4366,-.4427;-1.8768,-1.6073,-.6967;-3.0966,-1.0125,-.0893;-3.4639,.348,.2094;-4.1485,-1.7526,.3939;-2.769,1.6186,-.0958;-4.445,-3.2082,.443;-2.214,1.8484,-1.365;-2.709,2.6318,.8741;-1.6097,3.0712,-1.6555;-2.1,3.8512,.5802;-1.5492,4.0736,-.684;-.687,-.1175,.1125;2.0707,-.1931,-2.1602;3.8858,-1.4126,1.2191;.3555,-2.0077,-1.8927;3.5449,2.5804,1.733;4.827,1.3672,1.9141;4.4541,2.0246,.3126;3.084,-.0274,3.144;1.7678,1.105,2.7906;1.6282,-.5932,2.3075;-4.6851,-3.5152,1.4651;-5.3098,-3.4399,-.1878;-3.587,-3.7682,.0749;-2.271,1.0792,-2.1281;-3.1357,2.4539,1.8555;-1.1907,3.2421,-2.6422;-2.054,4.6262,1.3391;-1.0755,5.0236,-.9119; 0.2725755 0.1132856 0.0913457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6079,1.3819,.0764;1.9306,-2.9123,.2177;6.1061,.2518,-.0113;4.6941,.8316,-1.6877;-1.5164,-2.6093,-1.7559;-4.7477,-1.792,.8758;2.7828,-.8647,-.6398;-.5083,-.917,-.6157;-4.5036,-.4156,1.0103;1.7987,.0566,-1.2025;3.0448,.7512,1.1424;3.8011,-.2972,.236;.7716,-1.1199,-1.2286;1.8681,-1.8753,-.4108;3.9144,1.9489,1.542;2.4792,.0679,2.3977;4.9868,.3168,-.5776;-1.584,-1.695,-.9281;-2.8414,-1.4028,-.1907;-3.367,-.1906,.3831;-3.766,-2.3593,.1534;-2.8566,1.1975,.3267;-3.8697,-3.8224,-.0861;-2.3941,1.7455,-.8805;-2.8841,1.9987,1.4792;-1.967,3.0721,-.9306;-2.4523,3.3233,1.425;-1.993,3.8627,.2211;-.5613,-.2448,.1403;2.0741,.5035,-2.1548;4.1878,-1.0956,.874;.6234,-1.5453,-2.2231;3.3544,2.6341,2.1854;4.7903,1.5962,2.0946;4.2614,2.4976,.6649;3.3036,-.2414,3.0513;1.8392,.7523,2.9623;1.8928,-.8201,2.149;-4.0202,-4.3546,.8576;-4.7259,-4.0404,-.7334;-2.9647,-4.177,-.5766;-2.3855,1.1407,-1.7813;-3.2393,1.575,2.4126;-1.6188,3.489,-1.8705;-2.4728,3.9329,2.3231;-1.6571,4.8944,.18; 0.000000 4.308687 0.000000 4.638920 5.243935 0.000000 3.597127 5.028308 2.267257 0.000000 5.389618 3.983652 8.326654 7.100310 0.000000 7.148865 6.803547 11.080165 10.129251 4.246754 0.000000 2.634528 2.377852 3.561758 2.761961 4.772086 7.737276 0.000000 3.200328 3.259529 6.744071 5.592077 2.276003 4.578509 3.291631 0.000000 6.438433 6.947019 10.679693 9.666010 4.624630 1.404339 7.484398 4.342536 0.000000 1.851576 3.293781 4.473423 3.036332 4.289875 7.112789 1.460838 2.571839 6.696129 0.000000 1.897132 3.939301 3.309415 3.276557 6.363824 8.201371 2.419931 4.301007 7.639211 2.744809 0.000000 2.766821 3.215293 2.382354 2.402486 6.131074 8.702089 1.458097 4.436316 8.341587 2.490843 1.578836 0.000000 2.942994 2.578344 5.640956 4.405058 2.780568 5.945015 2.111081 1.433540 5.773793 1.561936 3.780216 3.464061 0.000000 3.303717 1.214221 4.758686 4.116279 3.715274 6.740252 1.382177 2.570554 6.689445 2.088999 3.270427 2.577869 1.562588 0.000000 2.791028 5.414838 3.177502 3.505279 7.819669 9.458889 3.735904 5.694693 8.759949 3.948345 1.533056 2.600617 5.193326 4.756588 0.000000 2.806155 3.732922 4.357932 4.709441 6.354883 7.615993 3.191847 4.356110 7.135686 3.663940 1.537065 2.559986 4.180458 3.469396 2.515988 0.000000 3.602716 4.516640 1.256099 1.258193 7.227924 10.065809 2.501509 5.632078 9.650186 3.259239 2.630296 1.563567 4.500647 3.815704 2.882066 3.898993 0.000000 4.545785 3.891934 7.985513 6.809877 1.235213 3.643154 4.454357 1.363793 3.730735 3.819125 5.629975 5.684040 2.443342 3.495268 7.043546 5.538741 6.880819 0.000000 5.255693 5.021756 9.101048 8.001076 2.379288 2.218736 5.667744 2.420766 2.275916 4.968319 6.408198 6.747453 3.769808 4.738286 7.738071 6.096863 8.024241 1.486705 0.000000 5.226494 5.958237 9.491692 8.385336 3.721554 2.171132 6.270657 3.114071 1.317546 5.409200 6.524974 7.170454 4.537564 5.556533 7.677232 6.189011 8.424198 2.676133 1.440494 0.000000 6.548355 5.723784 10.212939 9.227336 2.961138 1.344414 6.763854 3.644753 2.248605 6.216140 7.552534 7.843508 4.902643 5.682921 8.915021 7.066164 9.181925 2.524278 1.374051 2.217051 0.000000 4.475291 6.310315 9.018857 7.823319 4.541411 3.579787 6.081922 3.297499 2.404580 5.031067 5.974232 6.824056 4.577464 5.684074 6.920163 5.834035 7.944365 3.400064 2.651304 1.479968 3.675253 0.000000 7.557435 5.879133 10.775974 9.877357 3.130122 2.412186 7.301371 4.474450 3.634576 6.958672 8.380789 8.448211 5.490942 6.067840 9.826025 7.849319 9.788372 3.234053 2.631081 3.696361 1.486209 5.137682 0.000000 4.130785 6.450198 8.674161 7.192282 4.527783 4.597662 5.802736 3.273414 3.563121 4.531605 5.887489 6.618158 4.284121 5.612256 6.760716 6.108186 7.524039 3.534957 3.253933 2.508304 4.449773 1.404125 5.814660 0.000000 4.746197 6.992232 9.278927 8.295802 5.793924 4.266896 6.693527 4.305135 2.944718 5.735135 6.068116 7.176992 5.515626 6.415872 6.799037 5.773823 8.307293 4.596588 3.789528 2.495483 4.639755 1.403914 6.107900 2.423288 0.000000 4.080435 7.233494 8.600849 7.068418 5.758662 5.886898 6.176050 4.259070 4.729271 4.831899 5.899291 6.781140 5.016146 6.281311 6.478114 6.314348 7.488101 4.782493 4.619224 3.785610 5.823364 2.426207 7.201934 1.394555 2.792923 0.000000 4.698179 7.716950 9.205688 8.183410 6.796300 5.633606 7.014951 5.091549 4.284819 5.970431 6.075691 7.323067 6.097339 7.004417 6.514461 5.988662 8.269846 5.610233 5.009838 3.777542 5.969513 2.426743 7.440032 2.794291 1.394334 2.418107 0.000000 4.375084 7.829187 8.870678 7.586036 6.783982 6.324045 6.774811 5.074460 5.022994 5.557867 5.992456 7.132788 5.879736 6.944943 6.348616 6.256089 7.869516 5.690030 5.349350 4.282919 6.470061 2.803687 7.916926 2.420123 2.419009 1.397189 1.396845 0.000000 2.712143 3.651218 6.687651 5.667369 3.177792 4.523347 3.489400 1.012976 4.040761 2.731927 3.873058 4.363808 2.101486 2.977275 5.177783 3.799784 5.622513 2.071283 2.578648 2.816717 3.839417 2.717234 4.878071 2.891813 3.495925 3.758279 4.237707 4.350657 0.000000 2.442780 4.161458 4.573339 2.681404 4.768730 7.809729 2.160972 3.325025 7.357285 1.087464 3.446073 3.056106 2.278159 2.956870 4.375197 4.591209 3.317605 4.440753 5.626260 6.043909 6.901494 5.563431 7.636893 4.809530 6.326615 4.942359 6.423014 5.785395 3.573958 0.000000 3.664736 2.970901 2.505792 3.245345 6.461143 8.962611 2.078172 4.929988 8.719029 3.368580 2.188393 1.092688 4.011449 2.764006 3.128814 2.567964 2.177196 6.076208 7.116057 7.624671 8.085763 7.428423 8.560418 7.380482 7.742928 7.648996 7.995087 7.950654 4.880195 4.024748 0.000000 3.850385 3.087964 6.179211 4.744135 2.434974 6.205867 2.762870 2.063809 6.165811 2.233631 4.739654 4.207534 1.091836 2.223273 6.100539 5.234338 5.021464 2.563589 4.019449 4.954876 5.057359 5.112203 5.471701 4.662333 6.210440 5.449870 6.817053 6.485865 2.946257 2.511386 4.743398 0.000000 3.011079 6.054945 4.251318 4.477172 8.170211 9.324672 4.533270 5.947877 8.510554 4.532334 2.174657 3.548602 5.693756 5.411511 1.094208 2.719692 3.958447 7.267919 7.767301 7.510297 8.931031 6.640425 9.951573 6.575278 6.310422 6.182045 5.896666 5.827680 5.272921 5.001653 4.040442 6.660452 0.000000 3.774596 5.659279 2.823760 3.860002 8.502238 10.195087 4.190838 6.460477 9.570816 4.710782 2.160451 2.831577 5.879696 5.183413 1.094080 2.787287 2.969178 7.784636 8.512390 8.524356 9.624211 7.858795 10.445709 7.777520 7.709634 7.549258 7.475800 7.393283 5.987411 5.160391 3.016355 6.773158 1.774172 0.000000 2.938157 5.907668 2.983996 2.915080 8.082384 9.980502 3.897962 6.004192 9.242964 3.938432 2.181320 2.864772 5.371293 5.099798 1.091253 3.476000 2.612685 7.367827 8.148408 8.093169 9.396348 7.243729 10.325805 6.873874 7.209110 6.455117 6.806899 6.417014 5.572738 4.088021 3.600031 6.158076 1.775777 1.770989 0.000000 3.789614 4.128967 4.180515 5.053953 7.207603 8.482998 3.779397 5.332402 8.071487 4.522015 2.167062 2.859468 5.049778 4.088581 2.729152 1.096619 4.038987 6.468169 7.044248 7.184701 7.928653 6.887860 8.609515 7.202155 6.765939 7.390112 6.962982 7.273768 4.838595 5.400978 2.500408 6.058371 3.003493 2.549941 3.756924 0.000000 2.962912 4.579400 5.224881 5.456995 6.694981 7.363088 4.059583 4.593476 6.738404 4.222734 2.183008 3.518988 4.712609 4.275869 2.784862 1.094012 4.756872 5.730884 6.041105 5.886166 6.999377 5.403327 7.925466 5.803011 5.105237 5.918048 5.233649 5.645773 3.836795 5.128597 3.645750 5.800560 2.537798 3.189677 3.767130 1.771946 0.000000 3.037447 2.847587 4.854673 5.029426 5.483864 6.830976 2.927686 3.663144 6.509568 3.465563 2.193037 2.752212 3.571424 2.768857 3.481747 1.092778 4.277805 4.724620 5.312911 5.583996 6.194687 5.472542 6.871403 5.842784 5.586910 6.287381 6.047530 6.383192 3.223167 4.506445 2.639787 4.610116 3.750902 3.773199 4.338240 1.771847 1.771119 0.000000 8.074228 6.156484 11.158711 10.455315 4.018181 2.663857 7.791186 5.130432 3.971426 7.586973 8.721531 8.833033 6.146321 6.513678 10.156797 8.010762 10.247367 4.024591 3.346848 4.241572 2.131160 5.697460 1.093879 6.548032 6.483887 7.910080 7.856887 8.487580 5.419289 8.355680 8.831386 6.240690 10.246453 10.703638 10.750632 8.681564 8.052546 7.008876 0.000000 8.376959 6.818073 11.673762 10.648098 3.659803 2.765004 8.153156 5.249512 4.028524 7.718490 9.319972 9.362751 6.244760 6.947813 10.756560 8.865355 10.646405 3.925593 3.286714 4.232527 2.129282 5.661557 1.095227 6.239870 6.690147 7.631421 8.003284 8.416622 5.702037 8.301076 9.524155 6.087630 10.879308 11.416092 11.201481 9.655543 8.929126 7.904792 1.768613 0.000000 7.227417 5.118018 10.110034 9.218246 2.438418 3.313107 6.633880 4.081996 4.362839 6.403449 7.959639 7.841489 4.871406 5.355435 9.451785 7.516684 9.133458 2.861810 2.803573 4.119994 2.116363 5.450890 1.088738 5.957685 6.509330 7.325987 7.779691 8.137408 4.663875 7.056015 7.921943 4.744550 9.692789 10.030195 9.915060 8.242700 7.739469 6.503281 1.789635 1.773439 0.000000 4.410907 6.249188 8.719614 7.086952 3.849430 4.608811 5.660077 3.019359 3.834266 4.360930 6.179668 6.664205 3.922172 5.391468 7.168459 6.502328 7.515277 3.067860 3.034370 2.723972 4.230662 2.160723 5.450572 1.085055 3.408155 2.151585 3.879250 3.401947 2.989960 4.520400 7.433717 4.057490 7.135235 8.168432 7.211615 7.591492 6.364079 6.131590 6.311444 5.780943 5.483103 0.000000 5.384257 7.188984 9.744912 8.961197 6.152448 3.996719 7.178770 4.778993 2.743609 6.384000 6.463892 7.603287 6.050455 6.779474 7.216188 5.913771 8.842690 4.959130 3.975268 2.693051 4.567279 2.154082 5.981031 3.404114 1.084867 3.877772 2.156753 3.404375 3.955591 7.088160 8.041192 6.793112 6.682035 8.035955 7.756715 6.820328 5.174013 5.669606 6.179587 6.606043 6.488116 4.301908 0.000000 4.317519 7.611533 8.579677 6.851817 6.100142 6.724653 6.312155 4.713790 5.645068 4.889408 6.190465 6.938848 5.231417 6.562351 6.680821 6.834792 7.441007 5.269045 5.314690 4.655473 6.550433 3.407425 7.855331 2.149567 3.878427 1.085531 3.403246 2.157422 4.370636 4.757244 7.890914 5.522262 6.474049 7.770561 6.479823 7.897443 6.542412 6.859717 8.644670 8.224243 7.889987 2.471860 4.963272 0.000000 5.311010 8.407137 9.622778 8.778829 7.768711 6.328120 7.708232 6.001424 4.975699 6.760224 6.477718 7.849286 6.976482 7.749355 6.733698 6.282212 8.782688 6.559994 5.909753 4.643976 6.780272 3.408177 8.240193 3.879907 2.150047 3.403371 1.085623 2.157143 5.086437 7.244767 8.470455 7.763050 5.971688 7.633170 7.082294 7.163933 5.396140 6.456003 8.557152 8.831344 8.626735 4.964872 2.481040 4.302563 0.000000 4.796636 8.591707 9.047539 7.767321 7.750583 7.398918 7.317890 5.976984 6.081787 6.103869 6.340317 7.533070 6.637307 7.655332 6.447689 6.732162 8.103670 6.682275 6.418295 5.368565 7.554039 3.889396 8.997124 3.403353 3.402741 2.156342 2.156510 1.085709 5.254850 6.217116 8.397821 7.241850 5.851919 7.490871 6.403767 7.696044 6.092811 7.009568 9.570078 9.491140 9.196257 4.297329 4.301914 2.486128 2.486482 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6847,1.1673,-.1697;1.4147,-3.0151,.8299;5.9872,-.5323,.1764;4.7006,-.1237,-1.6452;-1.9194,-2.6704,-1.3229;-5.0594,-.9267,.9431;2.5553,-1.3108,-.3736;-.7119,-.9288,-.4928;-4.6321,.4049,.8149;1.7175,-.4018,-1.152;3.0009,.583,1.0654;3.6244,-.7157,.4196;.54,-1.4157,-.9935;1.5068,-2.1269,.0072;4.0181,1.7132,1.2612;2.3228,.2461,2.403;4.8985,-.4378,-.443;-1.8775,-1.6073,-.6954;-3.0974,-1.0115,-.0894;-3.4634,.3493,.2092;-4.1505,-1.7506,.393;-2.7671,1.6191,-.0958;-4.4485,-3.2058,.4419;-2.2105,1.8478,-1.3645;-2.7074,2.6327,.8737;-1.6052,3.07,-1.655;-2.0975,3.8517,.5797;-1.5454,4.073,-.6842;-.6873,-.1171,.1126;2.0701,-.1957,-2.1599;3.8857,-1.4125,1.2196;.3545,-2.0099,-1.8905;3.5444,2.581,1.7303;4.8266,1.3683,1.9126;4.4539,2.0241,.3103;3.0843,-.0296,3.1424;1.7714,1.1076,2.7914;1.6255,-.5898,2.3072;-4.6888,-3.5127,1.464;-5.3137,-3.4366,-.1888;-3.5911,-3.7665,.0736;-2.2671,1.078,-2.127;-3.1353,2.4557,1.8548;-1.185,3.2401,-2.6414;-2.052,4.6271,1.3381;-1.0709,5.0226,-.9121; 0.2726695 0.1133032 0.0913538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6035,1.3813,.0823;1.9347,-2.9138,.2059;6.1031,.2613,-.013;4.6876,.8469,-1.6847;-1.5164,-2.6101,-1.7542;-4.746,-1.7901,.8803;2.7821,-.8607,-.6431;-.5079,-.9182,-.614;-4.5011,-.4134,1.0128;1.7957,.0609,-1.2015;3.0414,.7483,1.1455;3.7997,-.2941,.2341;.7708,-1.1172,-1.2309;1.8697,-1.8742,-.4179;3.9088,1.9457,1.5507;2.4773,.0579,2.3977;4.9831,.3267,-.5776;-1.5835,-1.6958,-.9263;-2.8404,-1.4033,-.1882;-3.3649,-.1901,.3842;-3.7654,-2.3588,.1577;-2.8534,1.1974,.3248;-3.8696,-3.8222,-.0798;-2.3935,1.7431,-.8845;-2.8771,2.0003,1.4762;-1.9654,3.0693,-.9378;-2.4443,3.3246,1.4187;-1.9879,3.8617,.2127;-.5611,-.2435,.1398;2.0696,.512,-2.1524;4.1892,-1.0941,.8683;.621,-1.5389,-2.2268;3.3473,2.6273,2.1969;4.7848,1.592,2.1026;4.2557,2.499,.6765;3.3024,-.2532,3.0495;1.8366,.7387,2.9659;1.892,-.8297,2.1453;-4.0166,-4.3534,.8651;-4.7282,-4.0411,-.7236;-2.9662,-4.1769,-.5731;-2.3876,1.1367,-1.7842;-3.2301,1.5784,2.4112;-1.6194,3.4843,-1.8793;-2.4619,3.9356,2.3158;-1.6513,4.893,.1689; 0.000000 4.309627 0.000000 4.637884 5.244480 0.000000 3.594424 5.029465 2.267297 0.000000 5.388622 3.980532 8.326631 7.102468 0.000000 7.142171 6.808070 11.077431 10.125544 4.247791 0.000000 2.634691 2.377864 3.561585 2.762556 4.771978 7.736712 0.000000 3.198457 3.259036 6.742201 5.590627 2.275903 4.577667 3.290591 0.000000 6.430547 6.951417 10.674984 9.659016 4.624930 1.404586 7.482364 4.341263 0.000000 1.851615 3.293862 4.472845 3.035533 4.290641 7.110164 1.460892 2.571051 6.691574 0.000000 1.896981 3.939376 3.309593 3.275597 6.360839 8.194970 2.419708 4.297701 7.632527 2.744574 0.000000 2.766512 3.215910 2.382203 2.402458 6.130137 8.699764 1.458132 4.434476 8.338101 2.490672 1.578713 0.000000 2.942852 2.578219 5.640670 4.405145 2.780926 5.945169 2.111098 1.433583 5.772486 1.561844 3.779303 3.463905 0.000000 3.304384 1.214213 4.758768 4.116973 3.713850 6.742392 1.382145 2.570057 6.690800 2.089058 3.270238 2.578168 1.562555 0.000000 2.790964 5.414791 3.177617 3.504536 7.817307 9.450486 3.736015 5.691652 8.751031 3.948735 1.533065 2.600354 5.192894 4.756536 0.000000 2.806397 3.732211 4.358844 4.708901 6.348702 7.608793 3.191079 4.351359 7.130021 3.663203 1.537183 2.560064 4.178517 3.468394 2.515978 0.000000 3.601312 4.517450 1.255965 1.258312 7.228551 10.062896 2.501709 5.630430 9.644998 3.258736 2.630037 1.563516 4.500580 3.816089 2.881852 3.899217 0.000000 4.543397 3.891436 7.984222 6.809370 1.235289 3.643362 4.453745 1.363514 3.730484 3.818491 5.626305 5.682488 2.443393 3.494941 7.039980 5.533001 6.879827 0.000000 5.251191 5.023785 9.098743 7.998361 2.379426 2.218733 5.666857 2.420164 2.275992 4.966291 6.403380 6.745371 3.769546 4.739090 7.732478 6.090933 8.021913 1.486609 0.000000 5.219684 5.961260 9.487066 8.378493 3.721100 2.171100 6.268206 3.112744 1.317482 5.404578 6.519240 7.166986 4.535651 5.557015 7.670014 6.184378 8.419095 2.675458 1.440428 0.000000 6.543528 5.727231 10.211746 9.226223 2.962516 1.344336 6.764181 3.644429 2.248730 6.215107 7.547257 7.842154 4.903675 5.685032 8.908495 7.058911 9.180811 2.524857 1.374060 2.216949 0.000000 4.467265 6.312103 9.011624 7.812061 4.539483 3.579930 6.077100 3.295218 2.404753 5.023480 5.968571 6.818908 4.573000 5.682756 6.913086 5.831961 7.936197 3.398309 2.650888 1.479962 3.675035 0.000000 7.553595 5.881932 10.776546 9.879374 3.132202 2.412270 7.302925 4.474354 3.634823 6.959349 8.375705 8.447785 5.493188 6.070300 9.819896 7.840664 9.789337 3.234845 2.630932 3.696228 1.486208 5.137358 0.000000 4.128064 6.450503 8.668692 7.182304 4.525040 4.597026 5.798614 3.272741 3.562597 4.525382 5.886215 6.614920 4.279447 5.610392 6.759426 6.110346 7.517553 3.533263 3.253406 2.508097 4.448988 1.404126 5.813673 0.000000 4.732988 6.993976 9.267410 8.279249 5.791626 4.267990 6.685974 4.301100 2.945909 5.724147 6.058442 7.168464 5.509449 6.413325 6.786503 5.769843 8.294632 4.594181 3.789000 2.495644 4.639963 1.403915 6.108011 2.423334 0.000000 4.077584 7.233002 8.593035 7.054073 5.755269 5.886499 6.170064 4.257784 4.728985 4.823415 5.898687 6.776616 5.009892 6.278174 6.477790 6.319094 7.478825 4.780370 4.618619 3.785458 5.822655 2.426196 7.200969 1.394546 2.792991 0.000000 4.684734 7.717794 9.191909 8.162988 6.793288 5.634551 7.005862 5.087482 4.285769 5.957713 6.066659 7.313424 6.089873 7.000743 6.502380 5.987609 8.254607 5.607512 5.009224 3.777635 5.969576 2.426716 7.439970 2.794298 1.394356 2.418140 0.000000 4.366594 7.829088 8.858729 7.566480 6.780525 6.324292 6.766496 5.071600 5.023273 5.546276 5.988014 7.125136 5.872290 6.941075 6.342891 6.259418 7.855883 5.687449 5.348696 4.282863 6.469707 2.803639 7.916370 2.420102 2.419034 1.397200 1.396845 0.000000 2.707153 3.655655 6.685016 5.662751 3.178109 4.522599 3.488614 1.012992 4.039095 2.728785 3.869490 4.362156 2.101422 2.979688 5.173340 3.797458 5.619403 2.071436 2.578338 2.814961 3.839493 2.713918 4.878636 2.890226 3.490651 3.756054 4.232451 4.346750 0.000000 2.442676 4.161244 4.572576 2.680480 4.771283 7.807023 2.160961 3.324963 7.351743 1.087449 3.446141 3.055891 2.278227 2.956688 4.376194 4.590795 3.316990 4.441053 5.624446 6.038318 6.901036 5.553573 7.639040 4.800223 6.312753 4.929112 6.406116 5.768644 3.570066 0.000000 3.664924 2.971973 2.505388 3.245551 6.459840 8.962303 2.078185 4.928592 8.718083 3.368607 2.188397 1.092695 4.011624 2.764603 3.128057 2.568467 2.177109 6.075083 7.115254 7.623409 8.085737 7.425994 8.560704 7.379276 7.738059 7.646915 7.989471 7.946482 4.880538 4.024540 0.000000 3.850299 3.087803 6.180215 4.745901 2.437003 6.206599 2.763794 2.064164 6.164156 2.233980 4.739414 4.208368 1.091810 2.223450 6.100983 5.232757 5.022769 2.564323 4.019359 4.952194 5.059426 5.105821 5.476162 4.654066 6.202785 5.439322 6.807284 6.474889 2.945509 2.512033 4.744458 0.000000 3.010830 6.054994 4.251604 4.475847 8.166811 9.313888 4.533297 5.944233 8.499678 4.532452 2.174756 3.548475 5.692958 5.411428 1.094289 2.720057 3.958116 7.263334 7.760272 7.501792 8.922361 6.633127 9.942954 6.575174 6.297227 6.184386 5.885105 5.824494 5.267719 5.002327 4.040172 6.660282 0.000000 3.774497 5.658816 2.825703 3.861104 8.499236 10.186689 4.191067 6.457022 9.562216 4.711280 2.160396 2.831741 5.879150 5.183132 1.094064 2.786557 2.970522 7.780647 8.506619 8.517383 9.617457 7.852295 10.439069 7.776406 7.698243 7.549269 7.465206 7.388639 5.983318 5.161722 3.015527 6.773740 1.774009 0.000000 2.938811 5.908160 2.982488 2.913921 8.082542 9.973405 3.898693 6.002823 9.234496 3.939862 2.181566 2.864372 5.372109 5.100477 1.091246 3.476206 2.611616 7.366214 8.144317 8.086413 9.391686 7.235846 10.322273 6.871623 7.194752 6.452394 6.791363 6.407356 5.568740 4.090153 3.598830 6.159924 1.775810 1.770997 0.000000 3.789808 4.127381 4.181837 5.053868 7.200817 8.476152 3.778236 5.327498 8.066501 4.521130 2.167200 2.859290 5.047584 4.086968 2.729325 1.096636 4.039461 6.462213 7.038440 7.180609 7.921450 6.886460 8.600471 7.204500 6.763158 7.395126 6.963159 7.277884 4.836686 5.400478 2.500241 6.056640 3.004371 2.549267 3.756953 0.000000 2.963536 4.579114 5.225442 5.456025 6.688560 7.353611 4.059178 4.588881 6.731113 4.222425 2.183046 3.519027 4.711059 4.275355 2.784521 1.094016 4.756793 5.724776 6.034142 5.880752 6.990151 5.402063 7.914471 5.807534 5.101911 5.926674 5.235134 5.653276 3.834160 5.128610 3.646138 5.799127 2.537741 3.188283 3.767245 1.771929 0.000000 3.037720 2.847140 4.856100 5.029393 5.476583 6.825403 2.927115 3.658013 6.505945 3.464643 2.193377 2.752970 3.569116 2.767889 3.481911 1.092787 4.278572 4.718433 5.307510 5.580833 6.188229 5.472007 6.863089 5.845009 5.585810 6.291838 6.048980 6.387336 3.222324 4.505714 2.641514 4.607988 3.751176 3.772858 4.338723 1.771802 1.771062 0.000000 8.067457 6.158292 11.156772 10.454990 4.018832 2.665090 7.790699 5.128285 3.972392 7.585480 8.713231 8.830099 6.146926 6.514630 10.146893 7.998639 10.245879 4.023861 3.345988 4.241347 2.131216 5.697037 1.093904 6.546962 6.483967 7.909071 7.856841 8.487020 5.418222 8.355745 8.829334 6.244028 10.233738 10.693079 10.743388 8.668930 8.037553 6.997582 0.000000 8.375036 6.821196 11.676101 10.652372 3.664096 2.764008 8.156295 5.251232 4.028236 7.721126 9.316524 9.363894 6.248579 6.951291 10.752262 8.857914 10.649274 3.928148 3.287582 4.232753 2.129311 5.661783 1.095216 6.239703 6.690643 7.631258 8.003687 8.416706 5.703625 8.305525 9.525653 6.093753 10.872418 11.411168 11.200104 9.647519 8.919370 7.897467 1.768577 0.000000 7.225251 5.120644 10.112494 9.222493 2.439656 3.313115 6.636601 4.082162 4.362837 6.405421 7.956233 7.842534 4.874331 5.358361 9.447826 7.509334 9.136345 2.862201 2.802934 4.119463 2.116180 5.449932 1.088741 5.955765 6.508868 7.324005 7.778914 8.135957 4.665156 7.059659 7.923403 4.749876 9.686541 10.025768 9.913807 8.234898 7.730083 6.495752 1.789644 1.773596 0.000000 4.412772 6.248983 8.717534 7.081896 3.846818 4.607366 5.658379 3.020776 3.833093 4.358526 6.181256 6.663660 3.919366 5.390398 7.170890 6.505333 7.512599 3.066863 3.033797 2.723533 4.229324 2.160674 5.448981 1.085081 3.408171 2.151671 3.879285 3.402006 2.990488 4.515820 7.434194 4.050459 7.138687 8.170571 7.214206 7.594328 6.369165 6.133766 6.309761 5.780345 5.480444 0.000000 5.368969 7.191545 9.732405 8.944358 6.150671 3.998560 7.171021 4.774403 2.745573 6.372818 6.451535 7.593713 6.044667 6.777274 7.199948 5.906438 8.829267 4.956827 3.974837 2.693342 4.567913 2.154100 5.981627 3.404160 1.084872 3.877845 2.156805 3.404419 3.949966 7.074598 8.035482 6.786692 6.663935 8.020819 7.739113 6.814418 5.165653 5.666206 6.180196 6.606794 6.488331 4.301897 0.000000 4.319423 7.610276 8.573643 6.839073 6.096582 6.723916 6.307152 4.713640 5.644510 4.882801 6.193344 6.936143 5.225652 6.559168 6.685326 6.842175 7.433547 5.267221 5.314136 4.655292 6.549525 3.407439 7.854095 2.149590 3.878504 1.085540 3.403278 2.157437 4.369638 4.745334 7.889974 5.511190 6.482125 7.774953 6.482254 7.904869 6.554237 6.865731 8.643387 8.223904 7.887606 2.472016 4.963354 0.000000 5.295321 8.408128 9.606401 8.755581 7.765671 6.329467 7.697959 5.996775 4.976980 6.746255 6.466409 7.837864 6.968541 7.745275 6.717975 6.280008 8.764933 6.557116 5.909140 4.644122 6.780548 3.408147 8.240384 3.879908 2.150047 3.403399 1.085618 2.157148 5.080712 7.226373 8.463511 7.753074 5.955880 7.619209 7.062411 7.163261 5.396253 6.457113 8.557409 8.831893 8.626277 4.964901 2.481082 4.302588 0.000000 4.788888 8.591151 9.034187 7.745295 7.746834 7.399182 7.308844 5.974143 6.082075 6.091715 6.336676 7.524928 6.629398 7.650916 6.442939 6.737274 8.088503 6.679591 6.417614 5.368505 7.553665 3.889345 8.996525 3.403299 3.402786 2.156294 2.156543 1.085706 5.251081 6.198957 8.393282 7.229988 5.850862 7.487287 6.393912 7.702055 6.103019 7.015077 9.569505 9.491183 9.194709 4.297361 4.301993 2.486051 2.486549 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6814,1.1659,-.162;1.4153,-3.0229,.8157;5.9848,-.5307,.1732;4.6964,-.1115,-1.6447;-1.9222,-2.6682,-1.3244;-5.0588,-.9207,.9454;2.5538,-1.3107,-.3786;-.7126,-.9293,-.4919;-4.6291,.4104,.817;1.7149,-.3985,-1.1521;2.9974,.5758,1.0702;3.6226,-.7183,.417;.5382,-1.4138,-.9978;1.5063,-2.13,-.002;4.0135,1.7057,1.273;2.3193,.2304,2.4058;4.8957,-.4334,-.4447;-1.8788,-1.6058,-.6955;-3.0976,-1.0091,-.0883;-3.461,.3523,.2104;-4.1519,-1.7462,.3946;-2.7622,1.6204,-.0958;-4.4522,-3.2009,.4438;-2.2079,1.8476,-1.3658;-2.6974,2.6338,.8736;-1.6003,3.0684,-1.6578;-2.0852,3.8513,.5781;-1.5357,4.0713,-.6871;-.6871,-.1163,.1118;2.0668,-.187,-2.159;3.8857,-1.4191,1.213;.3511,-2.0032,-1.8976;3.5388,2.5706,1.7464;4.8215,1.358,1.9236;4.4503,2.0223,.3244;3.0809,-.0494,3.1436;1.7676,1.0892,2.7993;1.6224,-.6053,2.3052;-4.6893,-3.5081,1.4665;-5.32,-3.4299,-.1839;-3.5968,-3.7626,.0721;-2.2682,1.0778,-2.1281;-3.1233,2.4578,1.8557;-1.1821,3.2374,-2.6452;-2.036,4.6266,1.3364;-1.0595,5.0197,-.9164; 0.2727329 0.1134198 0.0914657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.605,1.3819,.0785;1.9328,-2.9132,.2109;6.104,.2575,-.0103;4.6916,.8394,-1.6857;-1.5163,-2.61,-1.7551;-4.7463,-1.791,.8787;2.7823,-.8624,-.6416;-.5079,-.918,-.615;-4.5012,-.4145,1.0126;1.797,.0589,-1.2026;3.0419,.7501,1.1438;3.7999,-.2951,.2353;.7712,-1.1186,-1.2304;1.8689,-1.8747,-.4151;3.91,1.9477,1.5468;2.4766,.0631,2.3973;4.9848,.3224,-.5767;-1.5836,-1.6957,-.9273;-2.8406,-1.4034,-.1894;-3.3651,-.1906,.3841;-3.7656,-2.3591,.1557;-2.8538,1.1971,.3261;-3.8701,-3.8223,-.0829;-2.3936,1.7439,-.8825;-2.8782,1.999,1.4781;-1.9659,3.0703,-.9346;-2.4457,3.3234,1.4219;-1.9889,3.8617,.2166;-.5612,-.2435,.1389;2.0719,.5078,-2.1541;4.1879,-1.0944,.8714;.6219,-1.5422,-2.2256;3.3485,2.6313,2.1909;4.7854,1.5947,2.1;4.2579,2.4986,.6714;3.3013,-.2483,3.0496;1.8371,.746,2.9642;1.8899,-.8241,2.1464;-4.0165,-4.3542,.8617;-4.729,-4.0407,-.7263;-2.9669,-4.1767,-.577;-2.3873,1.1383,-1.7828;-3.2314,1.5761,2.4127;-1.6196,3.4862,-1.8756;-2.4637,3.9336,2.3196;-1.6527,4.8931,.1739; 0.000000 4.309542 0.000000 4.638243 5.244189 0.000000 3.596353 5.028929 2.267298 0.000000 5.388860 3.981609 8.326858 7.102205 0.000000 7.144687 6.805565 11.077772 10.127651 4.247428 0.000000 2.634668 2.377838 3.561824 2.762546 4.772010 7.736548 0.000000 3.199135 3.258832 6.742782 5.591907 2.275913 4.577939 3.290804 0.000000 6.433098 6.948509 10.675593 9.662302 4.624948 1.404550 7.482410 4.341527 0.000000 1.851609 3.293825 4.473406 3.036643 4.290252 7.111183 1.460900 2.571391 6.693163 0.000000 1.897016 3.939528 3.309204 3.276460 6.361711 8.196625 2.419752 4.298499 7.633615 2.744629 0.000000 2.766658 3.215708 2.382180 2.402585 6.130420 8.699972 1.458136 4.434856 8.338237 2.490813 1.578725 0.000000 2.942903 2.578168 5.640998 4.405699 2.780747 5.945076 2.111083 1.433593 5.772809 1.561847 3.779503 3.463933 0.000000 3.304334 1.214214 4.758800 4.116832 3.714328 6.741131 1.382143 2.569991 6.689479 2.089026 3.270406 2.578089 1.562493 0.000000 2.790910 5.415002 3.177267 3.505473 7.817964 9.452872 3.736016 5.692415 8.752917 3.948640 1.533071 2.600520 5.192976 4.756682 0.000000 2.806316 3.732796 4.357996 4.709492 6.350659 7.610179 3.191353 4.352421 7.129862 3.663424 1.537145 2.559997 4.179042 3.468937 2.515901 0.000000 3.602107 4.517080 1.256042 1.258258 7.228565 10.063796 2.501792 5.631164 9.646414 3.259341 2.630178 1.563546 4.500879 3.816016 2.882085 3.899081 0.000000 4.544195 3.891344 7.984679 6.810255 1.235288 3.643268 4.453873 1.363598 3.730526 3.818712 5.627280 5.682837 2.443384 3.494910 7.040938 5.534503 6.880359 0.000000 5.252841 5.022431 9.099271 8.000166 2.379363 2.218739 5.666945 2.420371 2.275990 4.967094 6.404585 6.745693 3.769642 4.738454 7.733990 6.092102 8.022800 1.486604 0.000000 5.221854 5.959029 9.487926 8.381841 3.721322 2.171105 6.268521 3.113029 1.317498 5.406233 6.520126 7.167297 4.536226 5.556119 7.671464 6.184065 8.420671 2.675603 1.440434 0.000000 6.545510 5.725505 10.211927 9.227402 2.962007 1.344337 6.763936 3.644633 2.248725 6.215619 7.548883 7.842360 4.903361 5.684054 8.910585 7.060912 9.181307 2.524696 1.374090 2.216981 0.000000 4.469499 6.310213 9.013260 7.817166 4.540285 3.579877 6.078153 3.295787 2.404653 5.026183 5.968956 6.819583 4.574490 5.682409 6.913984 5.830049 7.938799 3.398844 2.651038 1.479979 3.675127 0.000000 7.555496 5.880964 10.776485 9.879397 3.131480 2.412181 7.302553 4.474652 3.634762 6.959373 8.377777 8.448088 5.492591 6.069572 9.822347 7.843942 9.789340 3.234748 2.631065 3.696291 1.486222 5.137518 0.000000 4.128376 6.449945 8.670631 7.187691 4.526378 4.597060 5.800107 3.273080 3.562648 4.528043 5.885468 6.615626 4.281519 5.610933 6.758610 6.107491 7.520346 3.533971 3.253572 2.508120 4.449172 1.404126 5.813994 0.000000 4.736898 6.991454 9.269708 8.285831 5.792388 4.267768 6.687449 4.302089 2.945526 5.727781 6.059621 7.169654 5.511230 6.412884 6.788694 5.767696 8.298183 4.594823 3.789208 2.495651 4.639990 1.403914 6.108075 2.423327 0.000000 4.077744 7.232758 8.595850 7.061311 5.756830 5.886482 6.172265 4.258347 4.728961 4.826961 5.897509 6.777760 5.012562 6.279205 6.476352 6.315047 7.482710 4.781228 4.618839 3.785492 5.822845 2.426209 7.201311 1.394560 2.792989 0.000000 4.688507 7.715708 9.194994 8.171144 6.794339 5.634316 7.007933 5.088535 4.285418 5.962017 6.067376 7.314974 6.092189 7.000792 6.504046 5.984142 8.259115 5.608291 5.009447 3.777633 5.969619 2.426706 7.440075 2.794286 1.394341 2.418133 0.000000 4.368613 7.828060 8.862109 7.575067 6.781923 6.324155 6.768931 5.072485 5.023079 5.550581 5.987581 7.126688 5.875009 6.941809 6.342708 6.255063 7.860610 5.688328 5.348934 4.282881 6.469829 2.803643 7.916606 2.420098 2.419032 1.397186 1.396852 0.000000 2.708826 3.654096 6.685699 5.665117 3.178052 4.522987 3.488762 1.012984 4.039311 2.729862 3.870349 4.362463 2.101479 2.978851 5.174490 3.797706 5.620567 2.071418 2.578501 2.815098 3.839813 2.714085 4.879114 2.889770 3.491492 3.755812 4.233202 4.347052 0.000000 2.442716 4.161216 4.573473 2.681802 4.770246 7.808378 2.160978 3.325223 7.354221 1.087464 3.446139 3.056100 2.278195 2.956657 4.375973 4.590943 3.317790 4.441064 5.625431 6.040839 6.901503 5.557817 7.638512 4.804774 6.318237 4.935301 6.412838 5.775766 3.571511 0.000000 3.664906 2.971472 2.505327 3.245313 6.460117 8.961321 2.078117 4.928569 8.716740 3.368594 2.188462 1.092696 4.011396 2.764292 3.128530 2.568318 2.176992 6.075053 7.114762 7.622436 8.085114 7.425187 8.560509 7.378883 7.737292 7.646817 7.988960 7.946310 4.879985 4.024671 0.000000 3.850343 3.087768 6.180578 4.746092 2.435925 6.206165 2.763717 2.063992 6.164723 2.233954 4.739534 4.208324 1.091819 2.223382 6.100944 5.233257 5.022940 2.563884 4.019266 4.953170 5.058479 5.108333 5.474324 4.657864 6.205470 5.444064 6.810891 6.479398 2.945688 2.511933 4.744195 0.000000 3.010464 6.055225 4.251245 4.476903 8.167528 9.316909 4.533187 5.944918 8.501904 4.532126 2.174726 3.548573 5.692895 5.411510 1.094280 2.720048 3.958348 7.264344 7.762000 7.503297 8.925016 6.633485 9.946176 6.573031 6.299093 6.180867 5.885762 5.822295 5.268840 5.001822 4.040593 6.660097 0.000000 3.774467 5.659230 2.824925 3.861461 8.500169 10.188642 4.191213 6.457845 9.563451 4.711296 2.160412 2.831962 5.879359 5.183453 1.094043 2.786513 2.970437 7.781683 8.507943 8.518326 9.619349 7.852551 10.441534 7.775330 7.699347 7.547529 7.465670 7.387659 5.984224 5.161606 3.016228 6.773829 1.774139 0.000000 2.938796 5.908047 2.982452 2.914908 8.082519 9.975961 3.898404 6.003372 9.237105 3.939542 2.181482 2.864385 5.371915 5.100309 1.091247 3.476089 2.611899 7.366835 8.145833 8.088532 9.393573 7.238090 10.324059 6.872178 7.198862 6.453004 6.795700 6.409968 5.570118 4.089681 3.599169 6.159556 1.775815 1.770909 0.000000 3.789759 4.127063 4.180251 5.053677 7.202242 8.476856 3.777819 5.328039 8.065682 4.520900 2.167120 2.858607 5.047484 4.086703 2.729751 1.096634 4.038629 6.463155 7.039017 7.179744 7.922798 6.884199 8.603143 7.201572 6.760575 7.391167 6.959437 7.273526 4.836450 5.400221 2.499336 6.056455 3.005317 2.549716 3.757185 0.000000 2.963982 4.580340 5.224256 5.456952 6.691808 7.357156 4.059867 4.591156 6.732703 4.223253 2.183029 3.519051 4.712481 4.276562 2.783869 1.094017 4.756654 5.727688 6.037024 5.881908 6.994251 5.400741 7.919981 5.804483 5.100195 5.921554 5.231008 5.647559 3.835804 5.129260 3.645963 5.800525 2.537033 3.187383 3.766769 1.771950 0.000000 3.037004 2.848212 4.855949 5.030097 5.478459 6.825067 2.927640 3.658373 6.503754 3.464669 2.193290 2.753261 3.569434 2.768681 3.481844 1.092790 4.278838 4.719329 5.307427 5.578686 6.188980 5.468219 6.865566 5.841013 5.581271 6.286883 6.043457 6.381663 3.221037 4.505746 2.641870 4.608412 3.750893 3.773135 4.338559 1.771823 1.771104 0.000000 8.069488 6.155780 11.155843 10.454346 4.017562 2.665166 7.789490 5.128220 3.972279 7.585055 8.715188 8.829718 6.145594 6.512777 10.149515 8.001894 10.245132 4.023345 3.345907 4.241258 2.131187 5.696969 1.093904 6.547037 6.483789 7.909143 7.856674 8.486975 5.418443 8.354808 8.828228 6.241294 10.237510 10.695581 10.745326 8.671486 8.043458 6.999800 0.000000 8.376825 6.821245 11.676570 10.652876 3.664273 2.763510 8.156523 5.251816 4.027967 7.721541 9.318601 9.364615 6.248655 6.951375 10.754564 8.861060 10.649766 3.928521 3.287832 4.232776 2.129266 5.661932 1.095213 6.240204 6.690504 7.631748 8.003625 8.416930 5.704200 8.305421 9.525978 6.092891 10.875253 11.413559 11.201788 9.650144 8.924470 7.899923 1.768569 0.000000 7.227029 5.120991 10.112668 9.221930 2.438628 3.313110 6.636472 4.082627 4.362891 6.405212 7.958702 7.843234 4.873717 5.358289 9.450479 7.513587 9.136321 2.862175 2.803168 4.119656 2.116226 5.450300 1.088734 5.956197 6.509306 7.324529 7.779412 8.136503 4.665878 7.058478 7.924000 4.747509 9.689928 10.028657 9.915453 8.238635 7.736416 6.499667 1.789638 1.773644 0.000000 4.411576 6.249160 8.718910 7.085796 3.848285 4.607558 5.659473 3.020575 3.833345 4.360040 6.179951 6.663933 3.921084 5.391128 7.169187 6.502808 7.514519 3.067440 3.033915 2.723585 4.229594 2.160684 5.449424 1.085070 3.408167 2.151654 3.879263 3.401979 2.989437 4.518798 7.433828 4.054150 7.135688 8.168937 7.213307 7.591757 6.366580 6.130556 6.309975 5.781158 5.480837 0.000000 5.373643 7.188173 9.734405 8.950531 6.151071 3.998252 7.172128 4.775398 2.745042 6.376246 6.453419 7.594805 6.046007 6.776262 7.203247 5.905138 8.832548 4.957300 3.974996 2.693330 4.567852 2.154091 5.981549 3.404149 1.084872 3.877843 2.156795 3.404419 3.951034 7.079660 8.034421 6.788575 6.667583 8.022855 7.744152 6.812456 5.165513 5.662064 6.179890 6.606382 6.488692 4.301895 0.000000 4.317985 7.610860 8.576618 6.846365 6.098334 6.723935 6.309546 4.713993 5.644546 4.886021 6.191359 6.937235 5.228480 6.560712 6.682552 6.837706 7.437456 5.268074 5.314331 4.655316 6.549737 3.407443 7.854495 2.149592 3.878501 1.085538 3.403279 2.157435 4.369090 4.751438 7.890151 5.516514 6.476783 7.772205 6.481350 7.900604 6.548346 6.860873 8.643517 8.224560 7.888126 2.471980 4.963350 0.000000 5.299827 8.405612 9.609775 8.764381 7.766642 6.329185 7.700107 5.997930 4.976567 6.750809 6.467568 7.839601 6.970836 7.745159 6.720489 6.276462 8.769854 6.557890 5.909374 4.644127 6.780566 3.408145 8.240439 3.879899 2.150043 3.403386 1.085621 2.157145 5.081665 7.233443 8.462936 7.756566 5.957655 7.620222 7.067945 7.159343 5.391936 6.451304 8.557185 8.831693 8.626792 4.964882 2.481087 4.302583 0.000000 4.790662 8.590410 9.038182 7.754975 7.748370 7.399023 7.311662 5.975084 6.081858 6.096320 6.335988 7.526756 6.632368 7.651965 6.442336 6.732314 8.093914 6.680540 6.417873 5.368522 7.553795 3.889349 8.996782 3.403312 3.402769 2.156302 2.156531 1.085707 5.251411 6.206716 8.393356 7.234933 5.847682 7.485858 6.396585 7.697137 6.096131 7.009069 9.569465 9.491428 9.195304 4.297352 4.301974 2.486085 2.486510 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6827,1.1663,-.1668;1.4141,-3.0196,.8223;5.9852,-.5317,.1767;4.6991,-.1188,-1.6443;-1.9215,-2.6693,-1.3234;-5.059,-.922,.9447;2.554,-1.3113,-.3762;-.7125,-.9293,-.4924;-4.6295,.4091,.8168;1.7159,-.4008,-1.1525;2.9981,.5791,1.0676;3.6226,-.7174,.4185;.5387,-1.4152,-.9961;1.5059,-2.129,.0021;4.0145,1.7092,1.2674;2.3193,.2381,2.4039;4.8968,-.4362,-.4429;-1.8786,-1.6064,-.6955;-3.0976,-1.0098,-.0888;-3.4614,.3515,.2101;-4.1518,-1.7472,.394;-2.7632,1.6201,-.0957;-4.4518,-3.202,.443;-2.2086,1.8478,-1.3654;-2.6994,2.6334,.8739;-1.6016,3.069,-1.6571;-2.0879,3.8512,.5787;-1.5381,4.0718,-.6863;-.6872,-.116,.1109;2.0684,-.1922,-2.1599;3.8846,-1.4162,1.2167;.352,-2.0069,-1.8945;3.5399,2.5758,1.7377;4.8221,1.3632,1.9193;4.4519,2.0225,.318;3.0804,-.0409,3.1425;1.7689,1.0988,2.7952;1.6212,-.5968,2.3053;-4.6883,-3.5093,1.4659;-5.3199,-3.4309,-.1842;-3.5965,-3.7636,.0708;-2.2681,1.078,-2.1278;-3.1256,2.457,1.8558;-1.1832,3.2383,-2.6443;-2.0394,4.6265,1.3371;-1.0624,5.0205,-.9152; 0.2727208 0.1133917 0.0914332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6043,1.3818,.08;1.9331,-2.9134,.2079;6.1036,.2581,-.0097;4.6911,.8419,-1.6845;-1.5164,-2.6097,-1.7555;-4.7453,-1.7909,.8803;2.7821,-.8615,-.6423;-.5079,-.9177,-.6154;-4.5004,-.4142,1.0134;1.7966,.0601,-1.2024;3.0412,.7492,1.1447;3.7995,-.2949,.2352;.7711,-1.1176,-1.2314;1.869,-1.8742,-.4169;3.909,1.9467,1.5491;2.4761,.0608,2.3975;4.9844,.3236,-.576;-1.5836,-1.6954,-.9276;-2.8403,-1.4032,-.1892;-3.3646,-.1904,.3843;-3.7649,-2.359,.1568;-2.8535,1.1973,.3254;-3.8691,-3.8224,-.081;-2.3948,1.7439,-.8839;-2.8762,1.9994,1.4774;-1.9671,3.0702,-.9367;-2.4437,3.3237,1.4204;-1.9886,3.8618,.2143;-.5613,-.2427,.1381;2.0714,.51,-2.1535;4.1876,-1.0948,.8705;.6216,-1.5401,-2.227;3.3471,2.6297,2.1934;4.7842,1.5933,2.1023;4.2572,2.4982,.6742;3.3008,-.2514,3.0494;1.8367,.7432,2.9654;1.8892,-.826,2.1457;-4.0122,-4.3542,.8642;-4.73,-4.0415,-.7216;-2.9672,-4.1763,-.5777;-2.3897,1.138,-1.784;-3.2282,1.5767,2.4125;-1.6222,3.4859,-1.8783;-2.4604,3.9342,2.318;-1.6524,4.8932,.1709; 0.000000 4.309681 0.000000 4.638386 5.243946 0.000000 3.596338 5.028891 2.267329 0.000000 5.388893 3.980750 8.326877 7.102937 0.000000 7.143056 6.805312 11.076466 10.126930 4.247748 0.000000 2.634628 2.377814 3.561770 2.762597 4.772059 7.735805 0.000000 3.198871 3.258693 6.742510 5.591856 2.275913 4.577634 3.290566 0.000000 6.431508 6.948704 10.674445 9.661294 4.625054 1.404594 7.481698 4.341262 0.000000 1.851603 3.293802 4.473506 3.036787 4.290637 7.110486 1.460885 2.571220 6.692264 0.000000 1.897017 3.939599 3.309350 3.276442 6.361300 8.194625 2.419696 4.298055 7.632015 2.744627 0.000000 2.766666 3.215687 2.382172 2.402598 6.130258 8.698659 1.458128 4.434531 8.337153 2.490856 1.578716 0.000000 2.942979 2.578138 5.640989 4.405821 2.780966 5.944984 2.111084 1.433623 5.772580 1.561845 3.779507 3.463950 0.000000 3.304382 1.214214 4.758669 4.116862 3.713973 6.740729 1.382131 2.569801 6.689261 2.088989 3.270399 2.578074 1.562462 0.000000 2.790858 5.415078 3.177608 3.505460 7.817662 9.450540 3.735991 5.691979 8.750943 3.948661 1.533077 2.600550 5.192995 4.756688 0.000000 2.806391 3.732978 4.358046 4.709482 6.349742 7.607769 3.191340 4.351928 7.128301 3.663444 1.537149 2.559988 4.179079 3.468992 2.515860 0.000000 3.602117 4.516977 1.256083 1.258242 7.228800 10.062686 2.501781 5.630939 9.645300 3.259418 2.630198 1.563544 4.500909 3.815972 2.882174 3.899077 0.000000 4.543889 3.890997 7.984451 6.810464 1.235305 3.643305 4.453733 1.363567 3.730487 3.818717 5.626694 5.682504 2.443502 3.494690 7.040365 5.533640 6.880253 0.000000 5.252009 5.022321 9.098687 7.999943 2.379431 2.218743 5.666582 2.420248 2.276002 4.966750 6.403548 6.745044 3.769647 4.738256 7.732837 6.090849 8.022314 1.486595 0.000000 5.220602 5.959157 9.487037 8.380981 3.721263 2.171094 6.267872 3.112768 1.317493 5.405396 6.518937 7.166434 4.535922 5.555873 7.670036 6.183018 8.419764 2.675472 1.440402 0.000000 6.544310 5.725116 10.210995 9.227159 2.962379 1.344334 6.763439 3.644423 2.248746 6.215261 7.547244 7.841343 4.903442 5.683710 8.908758 7.058740 9.180597 2.524784 1.374085 2.216943 0.000000 4.468319 6.310495 9.012404 7.815817 4.539919 3.579917 6.077345 3.295432 2.404701 5.024945 5.968234 6.818839 4.573812 5.682119 6.913030 5.830007 7.937739 3.398518 2.650951 1.479994 3.675084 0.000000 7.554314 5.880050 10.775443 9.879458 3.132067 2.412194 7.302061 4.474421 3.634802 6.959229 8.375857 8.446905 5.492801 6.069049 9.820274 7.841125 9.788676 3.234883 2.631045 3.696252 1.486227 5.137463 0.000000 4.129542 6.450791 8.671502 7.187856 4.525982 4.596883 5.800541 3.273584 3.562368 4.528152 5.886904 6.616531 4.281543 5.611462 6.760091 6.109489 7.520931 3.533869 3.253490 2.508049 4.449020 1.404133 5.813873 0.000000 4.733807 6.991195 9.267187 8.282631 5.791761 4.268063 6.685350 4.300955 2.946016 5.725102 6.057251 7.167431 5.509644 6.411729 6.785814 5.766451 8.295411 4.594144 3.789030 2.495722 4.640000 1.403895 6.108014 2.423336 0.000000 4.079128 7.233577 8.596723 7.060923 5.756203 5.886388 6.172448 4.258575 4.728803 4.826616 5.899430 6.778716 5.012156 6.279550 6.478475 6.317875 7.483106 4.780934 4.618711 3.785451 5.822704 2.426212 7.201176 1.394560 2.793013 0.000000 4.685458 7.715445 9.192339 8.167321 6.793497 5.634596 7.005635 5.087376 4.285831 5.958992 6.065370 7.312755 6.090326 6.999530 6.501503 5.983776 8.256050 5.607505 5.009225 3.777679 5.969595 2.426677 7.439978 2.794277 1.394345 2.418140 0.000000 4.367713 7.828330 8.861148 7.572562 6.781094 6.324247 6.767716 5.071923 5.023196 5.548606 5.987744 7.126031 5.873680 6.941264 6.342779 6.256760 7.859093 5.687716 5.348735 4.282875 6.469734 2.803618 7.916473 2.420086 2.419041 1.397186 1.396851 0.000000 2.707816 3.655042 6.685324 5.664441 3.178114 4.522527 3.488538 1.012990 4.038840 2.729087 3.869855 4.362182 2.101458 2.979260 5.173778 3.797748 5.620065 2.071433 2.578340 2.814616 3.839551 2.713426 4.878886 2.890093 3.489962 3.755884 4.231708 4.346269 0.000000 2.442741 4.161111 4.573661 2.682030 4.771040 7.807965 2.160960 3.325153 7.353344 1.087474 3.446207 3.056187 2.278134 2.956570 4.376093 4.591013 3.317937 4.441300 5.625271 6.039977 6.901515 5.556215 7.638966 4.804293 6.315085 4.933993 6.409004 5.772715 3.570538 0.000000 3.664929 2.971373 2.505246 3.245315 6.459593 8.959896 2.078073 4.928152 8.715753 3.368586 2.188498 1.092693 4.011337 2.764212 3.128633 2.568334 2.176986 6.074530 7.114017 7.621666 8.083885 7.424728 8.558903 7.379939 7.735593 7.648068 7.987429 7.946248 4.879973 4.024700 0.000000 3.850429 3.087841 6.180827 4.746495 2.436667 6.206547 2.763982 2.064076 6.164628 2.234087 4.739672 4.208579 1.091826 2.223539 6.101108 5.233383 5.023242 2.564259 4.019492 4.952854 5.059118 5.107261 5.475441 4.656932 6.203652 5.442471 6.808532 6.477148 2.945498 2.511989 4.744378 0.000000 3.010125 6.055348 4.251628 4.476694 8.166921 9.314055 4.533044 5.944261 8.499469 4.531893 2.174711 3.548579 5.692723 5.411450 1.094271 2.720186 3.958361 7.263476 7.760485 7.501516 8.922724 6.632347 9.943603 6.574499 6.295991 6.183274 5.883220 5.822734 5.267883 5.001630 4.040793 6.659995 0.000000 3.774433 5.659340 2.825546 3.861699 8.499772 10.186146 4.191324 6.457386 9.561429 4.711423 2.160412 2.832135 5.879436 5.183529 1.094036 2.786305 2.970783 7.781049 8.506717 8.516883 9.617361 7.851678 10.439197 7.776826 7.696651 7.549697 7.463410 7.387940 5.983651 5.161875 3.016464 6.774119 1.774214 0.000000 2.938890 5.907957 2.982441 2.914640 8.082582 9.974080 3.898243 6.003103 9.235388 3.939579 2.181446 2.864187 5.371948 5.100208 1.091253 3.476054 2.611659 7.366545 8.144992 8.087298 9.392213 7.237072 10.322600 6.873552 7.195769 6.454779 6.792612 6.409380 5.569347 4.089823 3.598993 6.159728 1.775822 1.770866 0.000000 3.789813 4.126859 4.180095 5.053484 7.201000 8.474315 3.777535 5.327381 8.064165 4.520744 2.167099 2.858349 5.047280 4.086433 2.729875 1.096633 4.038426 6.462089 7.037653 7.178734 7.920421 6.884302 8.599924 7.203605 6.759674 7.394133 6.959496 7.275555 4.836507 5.400129 2.499030 6.056354 3.005894 2.549633 3.757172 0.000000 2.964291 4.580786 5.224223 5.456960 6.691203 7.354692 4.060027 4.591055 6.731201 4.223523 2.183039 3.519071 4.712862 4.276883 2.783612 1.094019 4.756620 5.727138 6.035984 5.881101 6.992118 5.401228 7.917146 5.807242 5.099423 5.925418 5.231458 5.650394 3.836173 5.129556 3.645962 5.800933 2.536905 3.186789 3.766691 1.771956 0.000000 3.036900 2.848593 4.856167 5.030221 5.477203 6.822629 2.927736 3.657662 6.502216 3.464611 2.193295 2.753433 3.569375 2.768826 3.481826 1.092793 4.279004 4.718195 5.305985 5.577559 6.186657 5.468078 6.862558 5.842565 5.580224 6.289112 6.043203 6.383019 3.221172 4.505730 2.642151 4.608455 3.750901 3.773094 4.338526 1.771824 1.771118 0.000000 8.066027 6.152440 11.151919 10.451866 4.016842 2.666057 7.786526 5.126237 3.972848 7.582718 8.710556 8.825810 6.143830 6.509900 10.144652 7.996243 10.241746 4.022138 3.345255 4.241015 2.131200 5.696567 1.093914 6.546536 6.483376 7.908592 7.856182 8.486417 5.416603 8.353186 8.823772 6.240689 10.232252 10.690274 10.741152 8.665277 8.037859 6.994018 0.000000 8.377206 6.821485 11.677299 10.655090 3.666869 2.762513 8.157779 5.253102 4.027395 7.723318 9.318041 9.365027 6.250660 6.952372 10.753859 8.859145 10.650979 3.930184 3.288553 4.232970 2.129250 5.662329 1.095203 6.240938 6.690626 7.632493 8.003869 8.417442 5.705030 8.308081 9.525752 6.096081 10.873835 11.412509 11.201963 9.647708 8.922343 7.897741 1.768556 0.000000 7.226579 5.121016 10.112654 9.222607 2.438502 3.313176 6.636731 4.082627 4.362929 6.405504 7.957935 7.843073 4.874198 5.358510 9.449628 7.512241 9.136538 2.862106 2.802988 4.119522 2.116182 5.450072 1.088733 5.955593 6.509276 7.323904 7.779238 8.136069 4.666201 7.059126 7.923599 4.748582 9.688653 10.027721 9.914989 8.237001 7.735117 6.498160 1.789605 1.773744 0.000000 4.414302 6.250435 8.721151 7.087699 3.848172 4.607163 5.661138 3.022032 3.832792 4.361751 6.182564 6.666072 3.922187 5.392468 7.171977 6.505490 7.516592 3.067785 3.033898 2.723446 4.229357 2.160688 5.449268 1.085072 3.408168 2.151664 3.879257 3.401976 2.990629 4.520160 7.435864 4.054149 7.138338 8.171669 7.216216 7.594357 6.369878 6.132646 6.309467 5.782108 5.479982 0.000000 5.369447 7.187496 9.730764 8.946530 6.150477 3.998753 7.169342 4.773897 2.745892 6.373001 6.449639 7.591551 6.044126 6.774613 7.198729 5.902266 8.828794 4.956535 3.974821 2.693454 4.567942 2.154083 5.981529 3.404161 1.084874 3.877869 2.156808 3.404432 3.949129 7.076104 8.031678 6.786760 6.662641 8.018462 7.739578 6.809953 5.162726 5.659662 6.179567 6.606224 6.488926 4.301895 0.000000 4.321142 7.612046 8.578918 6.847345 6.097752 6.723740 6.310681 4.714694 5.644255 4.886795 6.194821 6.939447 5.228609 6.561628 6.686568 6.841754 7.439238 5.267941 5.314226 4.655252 6.549557 3.407449 7.854338 2.149595 3.878525 1.085538 3.403288 2.157442 4.369662 4.751212 7.892502 5.515145 6.481163 7.776187 6.485166 7.904770 6.553443 6.864051 8.642936 8.225476 7.887328 2.471996 4.963376 0.000000 5.295697 8.405009 9.605906 8.759347 7.765710 6.329602 7.697052 5.996449 4.977160 6.747048 6.464413 7.836398 6.968555 7.743408 6.716451 6.275190 8.765618 6.556977 5.909138 4.644206 6.780588 3.408123 8.240364 3.879892 2.150053 3.403385 1.085622 2.157136 5.079855 7.228823 8.460542 7.753897 5.953496 7.616513 7.063262 7.158597 5.391356 6.450404 8.556720 8.831815 8.626745 4.964877 2.481110 4.302583 0.000000 4.789975 8.590695 9.037235 7.752139 7.747466 7.399125 7.310390 5.974519 6.081981 6.094251 6.336489 7.526183 6.630943 7.651388 6.442851 6.734532 8.092303 6.679900 6.417666 5.368517 7.553697 3.889325 8.996641 3.403307 3.402769 2.156308 2.156518 1.085707 5.250662 6.203366 8.393458 7.232459 5.848805 7.486620 6.396238 7.699778 6.099620 7.010842 9.568878 9.491975 9.194837 4.297363 4.301975 2.486107 2.486475 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.682,1.1664,-.165;1.4142,-3.021,.8183;5.9848,-.5317,.1767;4.6989,-.1161,-1.6439;-1.9219,-2.6686,-1.3247;-5.058,-.9219,.9464;2.5538,-1.3107,-.3776;-.7125,-.9291,-.4931;-4.6287,.4093,.818;1.7155,-.3993,-1.1528;2.9973,.5778,1.0687;3.6222,-.7177,.418;.5385,-1.4143,-.9978;1.5058,-2.1292,-.0005;4.0135,1.7079,1.2701;2.3186,.2349,2.4046;4.8965,-.4352,-.4429;-1.8787,-1.6059,-.6962;-3.0974,-1.0096,-.0887;-3.4609,.3517,.2107;-4.1512,-1.747,.3948;-2.7627,1.6202,-.0955;-4.4511,-3.2018,.4441;-2.2098,1.8481,-1.366;-2.6972,2.6331,.8743;-1.6028,3.0691,-1.6581;-2.0856,3.8508,.5787;-1.5374,4.0715,-.687;-.6872,-.1156,.11;2.068,-.1895,-2.1599;3.8842,-1.4176,1.2152;.3517,-2.0047,-1.897;3.5385,2.5739,1.7411;4.821,1.3612,1.9219;4.4512,2.0221,.3212;3.0797,-.0454,3.1427;1.7683,1.0951,2.7972;1.6203,-.5998,2.3047;-4.6843,-3.5096,1.4676;-5.3213,-3.4304,-.1803;-3.597,-3.7632,.069;-2.2706,1.0785,-2.1285;-3.1221,2.4565,1.8567;-1.1857,3.2386,-2.6459;-2.0356,4.6258,1.3373;-1.0617,5.0202,-.9163; 0.2726990 0.1134129 0.0914570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6037,1.3821,.0802;1.9328,-2.9135,.2058;6.1031,.2581,-.0076;4.6918,.8424,-1.6832;-1.5164,-2.6095,-1.7562;-4.7443,-1.791,.8814;2.7817,-.8608,-.6426;-.5079,-.9174,-.6162;-4.4994,-.4143,1.0144;1.7963,.0609,-1.2025;3.0402,.749,1.1453;3.7988,-.2948,.2356;.771,-1.1169,-1.2325;1.8687,-1.8739,-.4182;3.9078,1.9464,1.5504;2.4746,.0601,2.3976;4.9842,.3239,-.5747;-1.5835,-1.6952,-.9282;-2.84,-1.4033,-.1893;-3.364,-.1905,.3845;-3.7643,-2.3591,.1574;-2.8528,1.1972,.3252;-3.8684,-3.8226,-.08;-2.3961,1.7439,-.8849;-2.8734,1.9991,1.4773;-1.9683,3.0701,-.9382;-2.4407,3.3233,1.4198;-1.9876,3.8616,.213;-.5615,-.2418,.1367;2.0714,.5111,-2.1535;4.1864,-1.095,.8707;.6215,-1.5387,-2.2284;3.3454,2.6294,2.1943;4.7827,1.593,2.1039;4.2565,2.498,.6757;3.2992,-.2525,3.0495;1.8353,.7424,2.9657;1.8877,-.8265,2.1454;-4.0064,-4.3545,.8659;-4.7323,-4.0423,-.7163;-2.9686,-4.1756,-.5809;-2.3926,1.1382,-1.7851;-3.2238,1.5763,2.4129;-1.6249,3.486,-1.8803;-2.4557,3.9336,2.3175;-1.6513,4.8929,.1693; 0.000000 4.310067 0.000000 4.638520 5.243627 0.000000 3.596908 5.028664 2.267323 0.000000 5.388904 3.979856 8.326895 7.103730 0.000000 7.141960 6.804476 11.074986 10.126833 4.248056 0.000000 2.634619 2.377791 3.561827 2.762686 4.771984 7.734927 0.000000 3.198728 3.258451 6.742242 5.592231 2.275881 4.577421 3.290260 0.000000 6.430139 6.947875 10.672781 9.660958 4.625247 1.404645 7.480586 4.340895 0.000000 1.851583 3.293820 4.473793 3.037372 4.290882 7.110026 1.460871 2.571109 6.691518 0.000000 1.897057 3.939920 3.309254 3.276702 6.360885 8.192720 2.419683 4.297590 7.629926 2.744638 0.000000 2.766728 3.215652 2.382136 2.402640 6.129970 8.697159 1.458116 4.434102 8.335471 2.490926 1.578729 0.000000 2.943095 2.578104 5.641112 4.406224 2.781056 5.944895 2.111073 1.433645 5.772258 1.561852 3.779541 3.463944 0.000000 3.304648 1.214220 4.758567 4.116855 3.713518 6.740055 1.382118 2.569558 6.688460 2.088992 3.270609 2.578069 1.562420 0.000000 2.790779 5.415413 3.177581 3.505641 7.817334 9.448500 3.735970 5.691550 8.748690 3.948634 1.533103 2.600626 5.193013 4.756884 0.000000 2.806537 3.733637 4.357745 4.709695 6.348976 7.605214 3.191460 4.351390 7.125664 3.663533 1.537174 2.560004 4.179221 3.469433 2.515892 0.000000 3.602389 4.516753 1.256100 1.258203 7.229025 10.061710 2.501842 5.630861 9.644113 3.259758 2.630286 1.563569 4.501098 3.815925 2.882273 3.899075 0.000000 4.543704 3.890402 7.984181 6.811010 1.235319 3.643360 4.453468 1.363528 3.730443 3.818743 5.626073 5.682012 2.443561 3.494305 7.039797 5.532730 6.880224 0.000000 5.251443 5.021673 9.097939 8.000240 2.379519 2.218760 5.666034 2.420122 2.276018 4.966537 6.402412 6.744136 3.769612 4.737759 7.731705 6.089288 8.021905 1.486587 0.000000 5.219570 5.958491 9.485853 8.380894 3.721268 2.171084 6.266960 3.112424 1.317478 5.404771 6.517369 7.165143 4.535596 5.555199 7.668407 6.181071 8.418945 2.675340 1.440368 0.000000 6.543571 5.724287 10.209942 9.227363 2.962719 1.344334 6.762821 3.644318 2.248777 6.215063 7.545755 7.840186 4.903501 5.683147 8.907222 7.056638 9.179983 2.524894 1.374094 2.216908 0.000000 4.467051 6.309870 9.011150 7.815444 4.539669 3.579976 6.076194 3.294868 2.404761 5.023923 5.966697 6.817477 4.573117 5.681317 6.911428 5.828368 7.936759 3.398195 2.650876 1.480030 3.675065 0.000000 7.553707 5.879013 10.774423 9.879794 3.132611 2.412190 7.301575 4.474408 3.634845 6.959242 8.374381 8.445784 5.493032 6.068492 9.818758 7.838910 9.788138 3.235089 2.631066 3.696228 1.486239 5.137447 0.000000 4.130469 6.451435 8.672599 7.189528 4.526027 4.596609 5.801178 3.274148 3.562068 4.528834 5.887725 6.617323 4.282023 5.612078 6.760946 6.110185 7.522149 3.534049 3.253539 2.507987 4.448913 1.404143 5.813850 0.000000 4.730398 6.989280 9.263550 8.280066 5.790984 4.268487 6.682334 4.299311 2.946561 5.722301 6.053433 7.163930 5.507639 6.409454 6.781768 5.762658 8.292164 4.593213 3.788732 2.495805 4.639988 1.403869 6.107910 2.423356 0.000000 4.079917 7.234077 8.597739 7.062242 5.755972 5.886221 6.172755 4.258753 4.728637 4.826808 5.900346 6.779399 5.012147 6.279891 6.479514 6.318865 7.484130 4.780850 4.618680 3.785422 5.822604 2.426213 7.201131 1.394562 2.793051 0.000000 4.681795 7.713568 9.188499 8.164304 6.792574 5.634972 7.002419 5.085715 4.286283 5.955861 6.061561 7.309152 6.088101 6.997183 6.497333 5.980366 8.252519 5.606518 5.008917 3.777735 5.969558 2.426635 7.439856 2.794273 1.394352 2.418154 0.000000 4.366059 7.827605 8.859623 7.571386 6.780414 6.324340 6.766068 5.071055 5.023319 5.546822 5.986328 7.124478 5.872347 6.940144 6.341264 6.255800 7.857646 5.687096 5.348537 4.282875 6.469649 2.803580 7.916371 2.420072 2.419054 1.397186 1.396852 0.000000 2.707105 3.655698 6.684848 5.664368 3.178154 4.522221 3.488199 1.012999 4.038175 2.728494 3.869275 4.361721 2.101449 2.979528 5.173087 3.797488 5.619728 2.071440 2.578174 2.813960 3.839460 2.712296 4.878974 2.890123 3.487672 3.755530 4.229418 4.344835 0.000000 2.442742 4.160966 4.574211 2.682834 4.771602 7.807941 2.160942 3.325190 7.352993 1.087488 3.446310 3.056356 2.278057 2.956437 4.376160 4.591164 3.318463 4.441597 5.625398 6.039675 6.901745 5.555387 7.639479 4.805002 6.312505 4.934037 6.405892 5.770740 3.569889 0.000000 3.664953 2.971121 2.505175 3.245230 6.458821 8.957847 2.077984 4.927425 8.713614 3.368537 2.188549 1.092686 4.011132 2.764020 3.128890 2.568316 2.176947 6.073615 7.112650 7.619989 8.082164 7.423139 8.557107 7.380500 7.731945 7.648650 7.983846 7.944759 4.879480 4.024769 0.000000 3.850465 3.087923 6.181317 4.747089 2.437217 6.206942 2.764258 2.064184 6.164663 2.234170 4.739826 4.208840 1.091835 2.223663 6.101222 5.233640 5.023712 2.564615 4.019763 4.952731 5.059694 5.106539 5.476394 4.656909 6.201822 5.441809 6.806294 6.475425 2.945376 2.511918 4.744496 0.000000 3.009738 6.055807 4.251613 4.476760 8.166333 9.311655 4.532906 5.943637 8.496826 4.531597 2.174702 3.548617 5.692555 5.411629 1.094255 2.720388 3.958398 7.262660 7.759069 7.499560 8.920874 6.630440 9.941784 6.574997 6.291655 6.184065 5.878761 5.821058 5.266989 5.001357 4.041109 6.659834 0.000000 3.774378 5.659726 2.825520 3.861829 8.499378 10.183816 4.191430 6.456919 9.558912 4.711494 2.160420 2.832312 5.879517 5.183796 1.094022 2.786217 2.970906 7.780397 8.505421 8.515073 9.615587 7.849962 10.437402 7.777620 7.692455 7.550698 7.459177 7.386425 5.983025 5.162068 3.016886 6.774380 1.774331 0.000000 2.938916 5.908006 2.982266 2.914625 8.082501 9.972587 3.898026 6.002827 9.233689 3.939511 2.181439 2.864047 5.371914 5.100189 1.091267 3.476089 2.611531 7.366239 8.144253 8.086121 9.391155 7.235845 10.321580 6.874715 7.192155 6.456047 6.788720 6.407989 5.568678 4.089847 3.599000 6.159756 1.775817 1.770786 0.000000 3.789922 4.127287 4.179515 5.053407 7.200023 8.471510 3.777494 5.326726 8.061366 4.520723 2.167090 2.858202 5.047274 4.086660 2.730004 1.096629 4.038175 6.461020 7.035937 7.176696 7.918069 6.882670 8.597345 7.204298 6.755942 7.395193 6.956190 7.274718 4.836255 5.400179 2.498874 6.056509 3.006424 2.549630 3.757188 0.000000 2.964600 4.581653 5.223888 5.457302 6.690641 7.352117 4.060244 4.590804 6.728530 4.223764 2.183091 3.519123 4.713230 4.277511 2.783531 1.094017 4.756658 5.726452 6.034578 5.879256 6.990080 5.399782 7.914984 5.808172 5.095743 5.926778 5.228289 5.649884 3.836164 5.129842 3.645947 5.801332 2.536980 3.186461 3.766767 1.771946 0.000000 3.036992 2.849470 4.856022 5.030527 5.476224 6.819955 2.927976 3.656982 6.499497 3.464713 2.193326 2.753547 3.569518 2.769407 3.481873 1.092797 4.279119 4.717076 5.304209 5.575458 6.184365 5.466328 6.860157 5.842962 5.576573 6.289744 6.040022 6.381962 3.220993 4.505877 2.642178 4.608743 3.751006 3.773114 4.338557 1.771818 1.771123 0.000000 8.062180 6.147059 11.146305 10.448180 4.015021 2.667649 7.781998 5.123394 3.973701 7.579290 8.705084 8.820383 6.140754 6.505311 10.139184 7.989905 10.236885 4.020030 3.344163 4.240656 2.131224 5.695966 1.093935 6.545857 6.482674 7.907819 7.855376 8.485570 5.414126 8.350453 8.817379 6.238615 10.226792 10.684222 10.736280 8.658297 8.031923 6.987416 0.000000 8.378787 6.822656 11.679113 10.658801 3.671040 2.760652 8.160155 5.255520 4.026457 7.726336 9.318522 9.366432 6.253897 6.954455 10.754223 8.858150 10.653414 3.933025 3.289855 4.233286 2.129228 5.663011 1.095188 6.242330 6.690738 7.633895 8.004217 8.418350 5.706766 8.312030 9.526225 6.100623 10.873475 11.412511 11.203227 9.646214 8.920955 7.896531 1.768531 0.000000 7.227082 5.122080 10.113417 9.223711 2.437746 3.313285 6.637565 4.083079 4.362989 6.406124 7.958468 7.843767 4.874889 5.359434 9.450127 7.512775 9.137418 2.862009 2.802775 4.119386 2.116118 5.449844 1.088725 5.954831 6.509345 7.323137 7.779136 8.135599 4.667260 7.059680 7.924087 4.749262 9.688934 10.028293 9.915512 8.237480 7.735743 6.498665 1.789543 1.773914 0.000000 4.416953 6.252173 8.724172 7.091353 3.848825 4.606579 5.663515 3.023885 3.832190 4.364329 6.185026 6.668623 3.924179 5.394460 7.174500 6.507532 7.519727 3.068706 3.034117 2.723303 4.229181 2.160695 5.449257 1.085075 3.408176 2.151682 3.879256 3.401979 2.991840 4.522869 7.438051 4.055508 7.140340 8.174151 7.219122 7.596363 6.371988 6.134301 6.308843 5.783977 5.478829 0.000000 5.365052 7.184722 9.725614 8.942834 6.149549 3.999489 7.165342 4.771787 2.746832 6.369457 6.444347 7.586733 6.041597 6.771507 7.193082 5.896724 8.824227 4.955374 3.974450 2.693590 4.567983 2.154073 5.981410 3.404184 1.084875 3.877909 2.156825 3.404450 3.946462 7.072899 8.026594 6.784646 6.656679 8.012515 7.734511 6.804378 5.157091 5.654405 6.178936 6.605758 6.489363 4.301901 0.000000 4.323645 7.613396 8.581877 6.850466 6.097742 6.723422 6.312357 4.715509 5.643941 4.888354 6.197494 6.941793 5.229432 6.562955 6.689573 6.844269 7.442097 5.268156 5.314268 4.655197 6.549431 3.407453 7.854307 2.149598 3.878561 1.085537 3.403305 2.157454 4.369955 4.752637 7.894685 5.515056 6.483858 7.779162 6.488495 7.907389 6.556263 6.866010 8.642156 8.227240 7.886312 2.472024 4.963415 0.000000 5.290884 8.402409 9.600381 8.754870 7.764578 6.330169 7.692775 5.994364 4.977811 6.743005 6.459126 7.831439 6.965725 7.740269 6.710472 6.270386 8.760557 6.555768 5.908775 4.644298 6.780588 3.408089 8.240233 3.879887 2.150065 3.403388 1.085622 2.157124 5.077191 7.224782 8.455627 7.751159 5.947123 7.610399 7.057583 7.153836 5.386670 6.446105 8.555911 8.831889 8.626834 4.964876 2.481143 4.302586 0.000000 4.788379 8.589994 9.035688 7.750742 7.746729 7.399223 7.308689 5.973650 6.082105 6.092369 6.335228 7.524662 6.629531 7.650250 6.441480 6.733870 8.090773 6.679259 6.417464 5.368517 7.553609 3.889286 8.996533 3.403305 3.402764 2.156321 2.156494 1.085707 5.249269 6.201154 8.392086 7.230560 5.847351 7.485273 6.394879 7.699271 6.099478 7.010061 9.567985 9.492947 9.194333 4.297388 4.301971 2.486145 2.486420 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6816,1.1665,-.1649;1.4135,-3.0219,.8159;5.9841,-.5322,.1782;4.6994,-.1161,-1.6431;-1.9224,-2.6681,-1.3255;-5.0572,-.9212,.9477;2.5532,-1.3105,-.3783;-.7128,-.9289,-.494;-4.6276,.41,.8194;1.7152,-.3988,-1.1533;2.9964,.5772,1.0691;3.6214,-.7181,.418;.5382,-1.4139,-.9992;1.5052,-2.1294,-.0023;4.0126,1.7072,1.2712;2.3172,.2338,2.4046;4.8962,-.4355,-.4421;-1.879,-1.6056,-.6969;-3.0974,-1.0092,-.0887;-3.4603,.352,.2112;-4.151,-1.7465,.3955;-2.7618,1.6203,-.0954;-4.4511,-3.2012,.4452;-2.2109,1.8485,-1.3666;-2.6941,2.6327,.8749;-1.6036,3.0693,-1.6592;-2.082,3.8501,.5789;-1.536,4.0712,-.6877;-.6873,-.1149,.1085;2.0679,-.1885,-2.1603;3.8828,-1.4185,1.215;.3512,-2.0036,-1.8989;3.5373,2.5732,1.742;4.8197,1.3604,1.9233;4.4508,2.0215,.3225;3.0782,-.0471,3.1427;1.7671,1.0939,2.7976;1.6188,-.6007,2.3042;-4.6792,-3.5098,1.4696;-5.3245,-3.429,-.175;-3.5989,-3.7624,.0655;-2.2735,1.0794,-2.1295;-3.1174,2.4558,1.858;-1.1881,3.2391,-2.6476;-2.0302,4.6246,1.3378;-1.06,5.0196,-.9172; 0.2726898 0.1134397 0.0914826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6038,1.3825,.0796;1.9322,-2.9133,.2062;6.103,.2577,-.0059;4.6929,.8409,-1.6829;-1.5163,-2.6093,-1.7568;-4.7441,-1.7912,.8813;2.7816,-.8608,-.6422;-.5081,-.9171,-.6169;-4.499,-.4145,1.0146;1.7965,.0609,-1.2027;3.0399,.7494,1.1453;3.7985,-.2949,.2362;.771,-1.1167,-1.2328;1.8684,-1.8738,-.4181;3.9075,1.9468,1.5502;2.4739,.061,2.3977;4.9845,.3232,-.5739;-1.5836,-1.6951,-.9287;-2.84,-1.4033,-.1897;-3.3639,-.1907,.3844;-3.7643,-2.3592,.157;-2.8526,1.197,.3252;-3.8684,-3.8227,-.0803;-2.3969,1.7441,-.8851;-2.872,1.9985,1.4776;-1.969,3.0703,-.9384;-2.4392,3.3227,1.4202;-1.9872,3.8613,.2132;-.5617,-.2416,.1362;2.0719,.5108,-2.1537;4.1856,-1.0952,.8716;.6217,-1.5387,-2.2287;3.345,2.6301,2.1936;4.7823,1.5934,2.1041;4.2567,2.4979,.6754;3.2982,-.2516,3.0499;1.8345,.7435,2.9654;1.8868,-.8256,2.1455;-4.0009,-4.355,.8662;-4.7354,-4.043,-.712;-2.9707,-4.1748,-.5858;-2.3943,1.1387,-1.7856;-3.2217,1.5754,2.4134;-1.6264,3.4865,-1.8806;-2.4532,3.9326,2.3181;-1.6508,4.8927,.1695; 0.000000 4.310205 0.000000 4.638477 5.243618 0.000000 3.597599 5.028326 2.267306 0.000000 5.389063 3.979657 8.326980 7.103781 0.000000 7.142111 6.803462 11.074426 10.127151 4.248214 0.000000 2.634577 2.377771 3.561991 2.762626 4.771898 7.734443 0.000000 3.198920 3.258392 6.742343 5.592587 2.275878 4.577354 3.290210 0.000000 6.430188 6.946794 10.672185 9.661461 4.625377 1.404648 7.480049 4.340716 0.000000 1.851549 3.293826 4.473997 3.037768 4.290907 7.110025 1.460855 2.571146 6.691493 0.000000 1.897121 3.940068 3.308953 3.277079 6.360981 8.192346 2.419664 4.297740 7.629396 2.744662 0.000000 2.766796 3.215579 2.382132 2.402674 6.129886 8.696563 1.458101 4.434109 8.334814 2.490981 1.578737 0.000000 2.943190 2.578105 5.641289 4.406376 2.781028 5.944784 2.111062 1.433644 5.772103 1.561870 3.779657 3.463966 0.000000 3.304748 1.214226 4.758660 4.116693 3.713375 6.739409 1.382102 2.569504 6.687746 2.088993 3.270735 2.578044 1.562409 0.000000 2.790756 5.415577 3.177154 3.506077 7.817417 9.448261 3.735934 5.691690 8.748309 3.948591 1.533109 2.600690 5.193080 4.756992 0.000000 2.806580 3.733970 4.357338 4.709944 6.349148 7.604489 3.191495 4.351568 7.124639 3.663574 1.537154 2.559975 4.179410 3.469686 2.515906 0.000000 3.602615 4.516615 1.256119 1.258161 7.229056 10.061462 2.501904 5.631030 9.643899 3.259991 2.630319 1.563599 4.501232 3.815906 2.882300 3.899023 0.000000 4.543959 3.890035 7.984214 6.811322 1.235314 3.643375 4.453350 1.363545 3.730438 3.818845 5.626155 5.681906 2.443563 3.494072 7.039911 5.532770 6.880323 0.000000 5.251735 5.021013 9.097792 8.000701 2.379578 2.218744 5.665797 2.420107 2.276025 4.966658 6.402357 6.743878 3.769594 4.737356 7.731748 6.089020 8.021950 1.486600 0.000000 5.219695 5.957583 9.485495 8.381509 3.721314 2.171048 6.266547 3.112217 1.317467 5.404806 6.517011 7.164672 4.535468 5.554598 7.668193 6.180283 8.418908 2.675299 1.440355 0.000000 6.543886 5.723559 10.209670 9.227673 2.962858 1.344345 6.762541 3.644387 2.248816 6.215168 7.545687 7.839852 4.903496 5.682718 8.907260 7.056386 9.179909 2.524949 1.374102 2.216909 0.000000 4.466964 6.308949 9.010774 7.816242 4.539630 3.579973 6.075713 3.294471 2.404777 5.023870 5.966146 6.816948 4.572887 5.680659 6.911029 5.827276 7.936757 3.398084 2.650857 1.480051 3.675079 0.000000 7.554089 5.878404 10.774179 9.879938 3.132932 2.412174 7.301381 4.474629 3.634864 6.959411 8.374408 8.445503 5.493140 6.068182 9.818864 7.838846 9.788031 3.235263 2.631127 3.696245 1.486249 5.137484 0.000000 4.131224 6.451608 8.673565 7.191528 4.526300 4.596439 5.801845 3.274370 3.561864 4.529780 5.888248 6.618017 4.282654 5.612489 6.761525 6.110175 7.523405 3.534331 3.253641 2.507962 4.448895 1.404144 5.813949 0.000000 4.729312 6.987304 9.261849 8.279913 5.790578 4.268649 6.680754 4.298307 2.946845 5.721316 6.051621 7.162175 5.506605 6.407779 6.780170 5.760134 8.290994 4.592704 3.788549 2.495834 4.639984 1.403853 6.107838 2.423364 0.000000 4.080390 7.234123 8.598661 7.064381 5.756096 5.886100 6.173276 4.258731 4.728503 4.827554 5.900662 6.779989 5.012548 6.280143 6.479907 6.318579 7.485380 4.780973 4.618727 3.785410 5.822587 2.426206 7.201212 1.394564 2.793066 0.000000 4.680415 7.711657 9.186708 8.164211 6.792141 5.635112 7.000794 5.084688 4.286506 5.954777 6.059524 7.307325 6.087033 6.995525 6.495427 5.977617 8.251306 5.606018 5.008751 3.777758 5.969550 2.426614 7.439797 2.794275 1.394359 2.418160 0.000000 4.365408 7.826636 8.859123 7.572389 6.780207 6.324344 6.765420 5.070448 5.023352 5.546505 5.985356 7.123785 5.871905 6.939372 6.340389 6.254206 7.857605 5.686861 5.348462 4.282874 6.469628 2.803556 7.916373 2.420068 2.419059 1.397187 1.396852 0.000000 2.707439 3.655435 6.684857 5.664951 3.178128 4.521999 3.488085 1.013000 4.037821 2.728604 3.869389 4.361672 2.101453 2.979348 5.173260 3.797470 5.619930 2.071420 2.578083 2.813617 3.839426 2.711744 4.879055 2.890336 3.486410 3.755515 4.228200 4.344157 0.000000 2.442738 4.160900 4.574578 2.683348 4.771571 7.808186 2.160935 3.325206 7.353306 1.087499 3.446370 3.056467 2.277995 2.956371 4.376140 4.591225 3.318802 4.441739 5.625681 6.040021 6.901988 5.555743 7.639724 4.806328 6.312050 4.935261 6.405368 5.770947 3.570088 0.000000 3.664974 2.970920 2.505260 3.245123 6.458551 8.956769 2.077952 4.927263 8.712462 3.368530 2.188562 1.092688 4.011047 2.763898 3.129069 2.568245 2.176958 6.073253 7.112026 7.619086 8.081429 7.422205 8.556433 7.380868 7.729710 7.648941 7.981594 7.943741 4.879186 4.024839 0.000000 3.850487 3.087977 6.181572 4.747080 2.437247 6.207066 2.764284 2.064189 6.164786 2.234160 4.739910 4.208866 1.091834 2.223691 6.101227 5.233836 5.023822 2.564714 4.019903 4.952841 5.059843 5.106570 5.476649 4.657684 6.201156 5.442358 6.805579 6.475232 2.945416 2.511763 4.744453 0.000000 3.009542 6.056017 4.251172 4.477193 8.166379 9.311454 4.532797 5.943710 8.496420 4.531408 2.174683 3.548647 5.692534 5.411717 1.094243 2.720474 3.958399 7.262740 7.759103 7.499295 8.920959 6.629892 9.941968 6.575231 6.289965 6.184020 5.876615 5.819801 5.267112 5.001159 4.041288 6.659733 0.000000 3.774376 5.659958 2.824995 3.862096 8.499478 10.183370 4.191479 6.457072 9.558298 4.711516 2.160422 2.832425 5.879637 5.183971 1.094014 2.786220 2.970883 7.780479 8.505351 8.514681 9.615488 7.849389 10.437386 7.778119 7.690579 7.551017 7.457018 7.385405 5.983144 5.162115 3.017173 6.774461 1.774397 0.000000 2.938911 5.907985 2.981814 2.915039 8.082501 9.972578 3.897852 6.002927 9.233641 3.939390 2.181414 2.863999 5.371874 5.100136 1.091273 3.476083 2.611472 7.366357 8.144423 8.086193 9.391304 7.235840 10.321728 6.875658 7.191118 6.456918 6.787466 6.407704 5.568915 4.089743 3.599067 6.159617 1.775819 1.770742 0.000000 3.789954 4.127601 4.178959 5.053475 7.200149 8.470590 3.777518 5.326868 8.060157 4.520748 2.167045 2.858134 5.047434 4.086885 2.730031 1.096628 4.038002 6.460991 7.035556 7.175781 7.917670 6.881498 8.597124 7.204266 6.753297 7.394917 6.953336 7.273094 4.836187 5.400223 2.498804 6.056688 3.006613 2.549646 3.757163 0.000000 2.964657 4.582031 5.223439 5.457696 6.690923 7.351574 4.060277 4.591068 6.727609 4.223809 2.183090 3.519112 4.713460 4.277789 2.783527 1.094015 4.756645 5.726623 6.034472 5.878567 6.990036 5.398673 7.915144 5.807992 5.093162 5.926244 5.225344 5.648058 3.836269 5.129906 3.645889 5.801556 2.537048 3.186405 3.766807 1.771946 0.000000 3.037019 2.849857 4.855719 5.030690 5.476383 6.819007 2.928023 3.657115 6.498226 3.464758 2.193296 2.753483 3.569719 2.769694 3.481877 1.092798 4.279066 4.717025 5.303754 5.574426 6.183933 5.465013 6.859967 5.842775 5.573855 6.289300 6.037208 6.380281 3.220812 4.505937 2.642004 4.608986 3.751053 3.773133 4.338521 1.771821 1.771134 0.000000 8.059179 6.141317 11.141183 10.444033 4.012581 2.669423 7.777311 5.120439 3.974659 7.575686 8.700931 8.815451 6.137069 6.500345 10.135276 7.985569 10.232155 4.017518 3.342904 4.240268 2.131246 5.695302 1.093960 6.545141 6.481899 7.906995 7.854499 8.484664 5.411213 8.347166 8.811702 6.235313 10.223353 10.679877 10.732520 8.653526 8.028315 6.982756 0.000000 8.381444 6.824692 11.681850 10.662498 3.675578 2.758551 8.163108 5.258441 4.025307 7.729776 9.320564 9.368852 6.257422 6.957175 10.756209 8.859296 10.656451 3.936241 3.291407 4.233680 2.129206 5.663813 1.095169 6.244130 6.690755 7.635690 8.004545 8.419460 5.708777 8.315988 9.528005 6.105027 10.875074 11.414288 11.205674 9.647066 8.921797 7.897560 1.768502 0.000000 7.228567 5.124179 10.115088 9.224516 2.436613 3.313407 6.638835 4.083891 4.363078 6.406880 7.960653 7.845474 4.875523 5.360936 9.452315 7.515764 9.138783 2.861900 2.802635 4.119343 2.116058 5.449746 1.088714 5.954109 6.509695 7.322465 7.779343 8.135350 4.668439 7.059807 7.926001 4.749083 9.691258 10.030758 9.917201 8.240698 7.738934 6.501774 1.789462 1.774093 0.000000 4.418457 6.253282 8.726194 7.094177 3.849536 4.606264 5.665197 3.024838 3.831822 4.366225 6.186442 6.670308 3.925734 5.395836 7.175882 6.508444 7.521947 3.069474 3.034347 2.723241 4.229137 2.160694 5.449413 1.085076 3.408177 2.151695 3.879260 3.401984 2.992742 4.525084 7.439444 4.057174 7.141281 8.175528 7.220789 7.597279 6.372644 6.135070 6.308222 5.786484 5.477588 0.000000 5.363585 7.182040 9.723050 8.941980 6.148975 3.999805 7.163125 4.770543 2.747353 6.368011 6.441876 7.584231 6.040162 6.769219 7.190856 5.893425 8.822290 4.954676 3.974192 2.693641 4.567991 2.154068 5.981274 3.404194 1.084876 3.877924 2.156833 3.404457 3.944924 7.072004 8.023501 6.783632 6.654482 8.009903 7.732892 6.800855 5.153797 5.650883 6.178222 6.604982 6.490149 4.301901 0.000000 4.324724 7.614157 8.583870 6.853602 6.098054 6.723233 6.313711 4.715834 5.643726 4.889825 6.198594 6.943293 5.230388 6.563922 6.690727 6.844720 7.444348 5.268483 5.314374 4.655176 6.549408 3.407449 7.854429 2.149600 3.878576 1.085537 3.403313 2.157459 4.370326 4.754640 7.895921 5.516101 6.484428 7.780307 6.490142 7.907899 6.556363 6.866295 8.641336 8.229544 7.885325 2.472043 4.963430 0.000000 5.288945 8.399915 9.597643 8.754092 7.763992 6.330406 7.690512 5.993105 4.978151 6.741415 6.456270 7.828828 6.964269 7.738064 6.707665 6.266739 8.758532 6.555116 5.908565 4.644340 6.780594 3.408075 8.240143 3.879890 2.150079 3.403388 1.085622 2.157117 5.075732 7.223778 8.452536 7.750099 5.944058 7.607245 7.055530 7.149985 5.382767 6.442503 8.555017 8.831818 8.627297 4.964881 2.481164 4.302585 0.000000 4.787604 8.589049 9.035172 7.751812 7.746505 7.399229 7.308032 5.973036 6.082137 6.092009 6.334168 7.523956 6.629071 7.649487 6.440461 6.732190 8.090739 6.679018 6.417389 5.368516 7.553589 3.889262 8.996537 3.403311 3.402759 2.156333 2.156476 1.085707 5.248613 6.201323 8.391086 7.230336 5.845861 7.484120 6.394499 7.697555 6.097515 7.008345 9.567028 9.494137 9.194063 4.297410 4.301964 2.486171 2.486381 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1667,-.1658;1.4127,-3.0215,.8163;5.9839,-.5327,.1795;4.7001,-.1181,-1.6428;-1.9227,-2.668,-1.3257;-5.057,-.9209,.9482;2.5529,-1.3106,-.3781;-.713,-.9286,-.4946;-4.6273,.4103,.8199;1.7152,-.399,-1.1536;2.9962,.5775,1.0687;3.621,-.7183,.4183;.538,-1.4139,-.9995;1.5047,-2.1293,-.0021;4.0126,1.7074,1.2705;2.3168,.2348,2.4043;4.8962,-.4364,-.4415;-1.8792,-1.6055,-.6971;-3.0975,-1.0091,-.0887;-3.4602,.3522,.2114;-4.1511,-1.7462,.3956;-2.7616,1.6204,-.0953;-4.4513,-3.201,.4456;-2.2117,1.8489,-1.367;-2.6925,2.6323,.8753;-1.6042,3.0695,-1.6596;-2.0803,3.8496,.5792;-1.5353,4.071,-.6877;-.6875,-.1147,.108;2.0681,-.1893,-2.1606;3.8819,-1.4185,1.2156;.3511,-2.0038,-1.899;3.5373,2.5737,1.7406;4.8195,1.3607,1.9229;4.4511,2.021,.3217;3.0775,-.0459,3.1425;1.7668,1.0952,2.7968;1.6181,-.5995,2.304;-4.6741,-3.5104,1.4709;-5.3281,-3.4279,-.1701;-3.6012,-3.762,.0611;-2.2752,1.08,-2.13;-3.115,2.4553,1.8587;-1.1895,3.2396,-2.6483;-2.0275,4.6238,1.3384;-1.0593,5.0194,-.9173; 0.2726943 0.1134452 0.0914889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6036,1.3827,.0801;1.9318,-2.9132,.2055;6.1027,.2579,-.0048;4.6932,.8405,-1.6825;-1.5163,-2.6089,-1.7577;-4.7439,-1.7912,.8812;2.7813,-.8605,-.6421;-.5083,-.9166,-.6175;-4.4988,-.4145,1.0144;1.7965,.0614,-1.2025;3.0397,.7493,1.1458;3.7982,-.295,.2366;.7709,-1.1162,-1.2332;1.8681,-1.8735,-.4185;3.9073,1.9466,1.5509;2.4735,.0607,2.3981;4.9845,.3231,-.5733;-1.5837,-1.6949,-.9293;-2.8401,-1.4033,-.1901;-3.3638,-.1907,.3841;-3.7642,-2.3593,.1569;-2.8525,1.197,.3247;-3.868,-3.8229,-.0797;-2.3979,1.7443,-.8859;-2.8708,1.9982,1.4773;-1.9699,3.0704,-.9393;-2.4377,3.3224,1.4198;-1.9868,3.8612,.2125;-.562,-.2417,.136;2.072,.5115,-2.1534;4.1851,-1.0954,.8718;.6219,-1.5378,-2.2293;3.3447,2.6299,2.1943;4.782,1.5931,2.1049;4.2566,2.4978,.6763;3.2978,-.2519,3.0503;1.8341,.7432,2.9658;1.8865,-.8258,2.1457;-3.9927,-4.3555,.8677;-4.7396,-4.0444,-.7048;-2.9735,-4.1736,-.5917;-2.3962,1.139,-1.7865;-3.2195,1.5749,2.4133;-1.6281,3.4868,-1.8818;-2.4508,3.9321,2.3179;-1.6503,4.8925,.1687; 0.000000 4.310249 0.000000 4.638338 5.243738 0.000000 3.598065 5.027942 2.267289 0.000000 5.389237 3.979416 8.327047 7.103619 0.000000 7.141891 6.802968 11.073982 10.127060 4.248537 0.000000 2.634521 2.377751 3.562104 2.762436 4.771849 7.734081 0.000000 3.199032 3.258504 6.742436 5.592598 2.275884 4.577287 3.290208 0.000000 6.429847 6.946255 10.671628 9.661350 4.625516 1.404638 7.479560 4.340472 0.000000 1.851515 3.293829 4.474022 3.037826 4.291024 7.109901 1.460829 2.571130 6.691197 0.000000 1.897203 3.940215 3.308658 3.277398 6.361159 8.192006 2.419679 4.298031 7.628991 2.744719 0.000000 2.766851 3.215542 2.382125 2.402679 6.129847 8.696127 1.458082 4.434213 8.334311 2.491001 1.578772 0.000000 2.943268 2.578136 5.641383 4.406229 2.781061 5.944732 2.111057 1.433638 5.771875 1.561894 3.779854 3.464010 0.000000 3.304785 1.214233 4.758779 4.116400 3.713238 6.739052 1.382085 2.569563 6.687287 2.088993 3.270888 2.578041 1.562423 0.000000 2.790766 5.415755 3.176754 3.506549 7.817574 9.447926 3.735939 5.691922 8.747917 3.948564 1.533113 2.600794 5.193204 4.757129 0.000000 2.806648 3.734319 4.357038 4.710168 6.349446 7.604066 3.191590 4.352062 7.124182 3.663700 1.537143 2.560000 4.179765 3.470005 2.515902 0.000000 3.602747 4.516516 1.256119 1.258127 7.229023 10.061164 2.501895 5.631106 9.643532 3.260033 2.630362 1.563625 4.501238 3.815855 2.882399 3.899034 0.000000 4.544154 3.889769 7.984241 6.811323 1.235303 3.643466 4.453270 1.363565 3.730426 3.818950 5.626343 5.681874 2.443589 3.493908 7.040096 5.533045 6.880336 0.000000 5.251799 5.020605 9.097639 8.000740 2.379686 2.218754 5.665587 2.420051 2.276022 4.966669 6.402360 6.743694 3.769563 4.737079 7.731778 6.089029 8.021872 1.486629 0.000000 5.219522 5.957117 9.485122 8.381493 3.721315 2.171036 6.266146 3.111936 1.317456 5.404568 6.516829 7.164331 4.535227 5.554191 7.668043 6.180110 8.418684 2.675232 1.440349 0.000000 6.543816 5.723023 10.209360 9.227611 2.963243 1.344367 6.762262 3.644400 2.248826 6.215172 7.545462 7.839494 4.903527 5.682384 8.907055 7.056078 9.179692 2.525076 1.374109 2.216911 0.000000 4.466681 6.308491 9.010329 7.816204 4.539408 3.580001 6.075194 3.293970 2.404822 5.023403 5.965983 6.816592 4.572416 5.680171 6.910912 5.827210 7.936489 3.397890 2.650841 1.480078 3.675099 0.000000 7.553988 5.877629 10.773760 9.879803 3.133698 2.412156 7.301079 4.474756 3.634852 6.959524 8.373977 8.444981 5.493308 6.067775 9.818445 7.838191 9.787705 3.235526 2.631176 3.696255 1.486254 5.137520 0.000000 4.132332 6.452078 8.674452 7.192714 4.526259 4.596278 5.802489 3.274569 3.561660 4.530446 5.889465 6.618964 4.283030 5.612995 6.762779 6.111424 7.524427 3.534513 3.253779 2.507958 4.448934 1.404146 5.814150 0.000000 4.727676 6.985933 9.260028 8.278736 5.790033 4.268873 6.679075 4.297138 2.947200 5.719724 6.050075 7.160544 5.505270 6.406305 6.778667 5.758700 8.289455 4.592110 3.788349 2.495860 4.639946 1.403838 6.107679 2.423369 0.000000 4.081341 7.234442 8.599412 7.065488 5.755858 5.885995 6.173693 4.258645 4.728386 4.827888 5.901819 6.780822 5.012594 6.280433 6.481178 6.319797 7.486288 4.780968 4.618793 3.785413 5.822613 2.426199 7.201375 1.394563 2.793075 0.000000 4.678587 7.710301 9.184709 8.162904 6.791497 5.635315 6.999003 5.083488 4.286804 5.952990 6.057894 7.305615 6.085582 6.994010 6.493790 5.976219 8.249623 5.605407 5.008573 3.777787 5.969524 2.426601 7.439673 2.794280 1.394368 2.418167 0.000000 4.364793 7.826067 8.858381 7.572155 6.779692 6.324389 6.764596 5.069707 5.023434 5.545565 5.985072 7.123260 5.871053 6.938664 6.340181 6.254157 7.857097 5.686495 5.348389 4.282885 6.469621 2.803537 7.916385 2.420066 2.419061 1.397191 1.396848 0.000000 2.707682 3.655211 6.684853 5.665202 3.178070 4.521622 3.487977 1.013000 4.037387 2.728662 3.869617 4.361688 2.101438 2.979184 5.173510 3.797728 5.620039 2.071370 2.577883 2.813278 3.839108 2.711440 4.878688 2.891174 3.485200 3.756122 4.227155 4.343892 0.000000 2.442738 4.160857 4.574617 2.683391 4.771708 7.808224 2.160912 3.325126 7.353152 1.087506 3.446412 3.056485 2.277945 2.956324 4.376072 4.591328 3.318835 4.441888 5.625805 6.039894 6.902165 5.555324 7.640108 4.806935 6.310561 4.935481 6.403594 5.769898 3.570209 0.000000 3.664997 2.970832 2.505408 3.245033 6.458382 8.956123 2.077938 4.927330 8.711790 3.368525 2.188590 1.092687 4.011052 2.763861 3.129257 2.568245 2.176998 6.073079 7.111662 7.618602 8.080835 7.421776 8.555569 7.381729 7.728036 7.649737 7.979914 7.943264 4.879069 4.024843 0.000000 3.850512 3.088036 6.181606 4.746674 2.437496 6.207367 2.764244 2.064212 6.164841 2.234139 4.740032 4.208828 1.091834 2.223703 6.101246 5.234163 5.023687 2.564930 4.020121 4.952807 5.060252 5.106177 5.477378 4.657863 6.200026 5.442130 6.804231 6.474265 2.945481 2.511616 4.744401 0.000000 3.009471 6.056197 4.250759 4.477691 8.166534 9.311087 4.532749 5.943920 8.496005 4.531312 2.174665 3.548715 5.692622 5.411831 1.094233 2.720464 3.958483 7.262926 7.759134 7.499150 8.920733 6.629817 9.941503 6.576494 6.288520 6.185370 5.875045 5.819730 5.267361 5.001021 4.041444 6.659725 0.000000 3.774410 5.660236 2.824506 3.862404 8.499669 10.183034 4.191548 6.457384 9.557918 4.711530 2.160435 2.832554 5.879823 5.184190 1.094013 2.786265 2.970919 7.780692 8.505392 8.514553 9.615270 7.849315 10.436894 7.779396 7.689133 7.552307 7.455468 7.385270 5.983413 5.162063 3.017450 6.774536 1.774442 0.000000 2.938874 5.908036 2.981446 2.915588 8.082554 9.972269 3.897772 6.003007 9.233262 3.939264 2.181399 2.864065 5.371859 5.100148 1.091275 3.476066 2.611578 7.366459 8.144423 8.086017 9.391122 7.235649 10.321411 6.876809 7.189587 6.458067 6.785740 6.407332 5.569107 4.089567 3.599226 6.159466 1.775811 1.770714 0.000000 3.790019 4.128125 4.178658 5.053658 7.200506 8.470157 3.777721 5.327423 8.059696 4.520924 2.167028 2.858235 5.047860 4.087330 2.729987 1.096628 4.038022 6.461303 7.035580 7.175622 7.917353 6.881453 8.596404 7.205516 6.751899 7.396147 6.951965 7.273070 4.836452 5.400358 2.498958 6.057091 3.006560 2.549657 3.757122 0.000000 2.964669 4.582307 5.223141 5.458036 6.691179 7.351065 4.060299 4.591488 6.727081 4.223853 2.183106 3.519145 4.713727 4.278019 2.783584 1.094014 4.756703 5.726863 6.034448 5.878366 6.989661 5.398635 7.914403 5.809245 5.091757 5.927542 5.224026 5.648165 3.836503 5.129944 3.645909 5.801809 2.537109 3.186529 3.766849 1.771937 0.000000 3.037151 2.850192 4.855431 5.030775 5.476754 6.818643 2.928107 3.657748 6.497843 3.464960 2.193274 2.753401 3.570179 2.770044 3.481864 1.092794 4.278996 4.717362 5.303801 5.574309 6.183654 5.465007 6.859308 5.844008 5.572564 6.290449 6.035997 6.380274 3.221094 4.506120 2.641788 4.609448 3.751051 3.773139 4.338490 1.771814 1.771133 0.000000 8.053917 6.133319 11.133780 10.437711 4.009463 2.672127 7.770537 5.115917 3.976053 7.570266 8.694263 8.808185 6.131763 6.493301 10.128797 7.978505 10.225172 4.013920 3.341046 4.239684 2.131285 5.694288 1.093998 6.544103 6.480689 7.905774 7.853138 8.483289 5.406338 8.342367 8.803651 6.230970 10.217269 10.672924 10.726313 8.646040 8.021772 6.975453 0.000000 8.384812 6.827497 11.685629 10.667448 3.682207 2.755435 8.167271 5.262500 4.023633 7.734640 9.323129 9.372182 6.262468 6.961000 10.758636 8.860481 10.660595 3.940834 3.293627 4.234297 2.129181 5.665046 1.095142 6.246945 6.690771 7.638493 8.005052 8.421197 5.711350 8.321770 9.530574 6.111626 10.876869 11.416466 11.208806 9.647939 8.922224 7.898713 1.768463 0.000000 7.230074 5.126994 10.117330 9.225470 2.435424 3.313575 6.640568 4.084831 4.363134 6.407891 7.963199 7.847692 4.876456 5.362981 9.454809 7.519220 9.140559 2.861749 2.802372 4.119230 2.115954 5.449545 1.088701 5.953043 6.510151 7.321464 7.779600 8.134958 4.669578 7.060192 7.928636 4.749316 9.693791 10.033683 9.919129 8.244608 7.742296 6.505490 1.789337 1.774351 0.000000 4.420614 6.254559 8.728201 7.096406 3.849888 4.605931 5.666933 3.025879 3.831421 4.368097 6.188630 6.672301 3.927141 5.397288 7.178062 6.510525 7.524050 3.070167 3.034642 2.723204 4.229190 2.160691 5.449759 1.085075 3.408173 2.151704 3.879265 3.401990 2.994396 4.526932 7.441286 4.058309 7.143363 8.177725 7.222910 7.599365 6.374606 6.137116 6.307381 5.790416 5.475801 0.000000 5.361309 7.180073 9.720392 8.940133 6.148356 4.000205 7.160820 4.769119 2.747968 6.365934 6.439455 7.581812 6.038465 6.767187 7.188451 5.890982 8.819990 4.953922 3.973905 2.693681 4.567933 2.154065 5.980980 3.404203 1.084877 3.877934 2.156840 3.404458 3.943225 7.070105 8.020976 6.782276 6.652106 8.007509 7.730549 6.798419 5.151299 5.648629 6.177074 6.603754 6.491229 4.301898 0.000000 4.326669 7.615068 8.585681 6.855746 6.097949 6.723050 6.314971 4.716145 5.643516 4.891014 6.200710 6.945079 5.231002 6.564870 6.693027 6.846747 7.446285 5.268682 5.314512 4.655175 6.549451 3.407446 7.854687 2.149600 3.878584 1.085536 3.403317 2.157463 4.371427 4.755736 7.897630 5.516291 6.486759 7.782599 6.492390 7.909958 6.558413 6.868162 8.640145 8.233152 7.883886 2.472061 4.963439 0.000000 5.286354 8.398045 9.594664 8.752009 7.763220 6.330713 7.688054 5.991648 4.978573 6.739043 6.453708 7.826293 6.962415 7.736016 6.704963 6.264410 8.755980 6.554354 5.908332 4.644381 6.780559 3.408067 8.239939 3.879895 2.150094 3.403391 1.085622 2.157109 5.074337 7.221428 8.450035 7.748410 5.941351 7.604620 7.052777 7.147641 5.380462 6.440490 8.553596 8.831689 8.627912 4.964885 2.481181 4.302584 0.000000 4.786935 8.588469 9.034346 7.751523 7.745941 7.399278 7.307153 5.972280 6.082223 6.090983 6.333863 7.523401 6.628162 7.648748 6.440230 6.732151 8.090167 6.678634 6.417314 5.368527 7.553580 3.889244 8.996548 3.403315 3.402754 2.156345 2.156460 1.085707 5.248376 6.200129 8.390615 7.229256 5.845797 7.483969 6.394071 7.697541 6.097664 7.008342 9.565573 9.495997 9.193636 4.297428 4.301955 2.486189 2.486350 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1668,-.1655;1.4122,-3.0217,.8153;5.9836,-.5328,.1798;4.7001,-.1188,-1.6428;-1.9229,-2.6676,-1.3265;-5.0568,-.9206,.9488;2.5525,-1.3105,-.3784;-.7133,-.9282,-.4952;-4.6269,.4105,.8205;1.715,-.3986,-1.1536;2.9962,.5772,1.069;3.6207,-.7186,.4183;.5377,-1.4134,-1;1.5043,-2.1292,-.0028;4.0126,1.707,1.271;2.3167,.2343,2.4045;4.8961,-.4368,-.4414;-1.8795,-1.6052,-.6976;-3.0976,-1.0089,-.0888;-3.4601,.3523,.2116;-4.1511,-1.7461,.396;-2.7613,1.6205,-.0953;-4.4512,-3.2008,.4466;-2.2126,1.8492,-1.3674;-2.691,2.632,.8757;-1.6049,3.0698,-1.6601;-2.0785,3.8491,.5795;-1.5347,4.0708,-.6879;-.6878,-.1148,.1079;2.0681,-.1886,-2.1606;3.8814,-1.4191,1.2154;.351,-2.003,-1.8999;3.5374,2.5733,1.7411;4.8195,1.3601,1.9233;4.4512,2.0207,.3222;3.0774,-.0465,3.1427;1.7667,1.0947,2.7971;1.6181,-.6,2.3041;-4.6661,-3.5114,1.4733;-5.3328,-3.4269,-.1625;-3.6039,-3.7614,.0552;-2.2771,1.0807,-2.1307;-3.1126,2.4546,1.8594;-1.1911,3.24,-2.6491;-2.0246,4.623,1.339;-1.0585,5.0191,-.9175; 0.2726909 0.1134504 0.0914982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6037,1.3826,.0809;1.9318,-2.9132,.2051;6.1027,.2583,-.0051;4.6928,.8409,-1.6824;-1.5164,-2.6081,-1.7584;-4.744,-1.791,.8812;2.7813,-.8604,-.6422;-.5084,-.9162,-.6177;-4.499,-.4143,1.0141;1.7965,.0618,-1.2022;3.04,.7488,1.1462;3.7983,-.2951,.2365;.7708,-1.1158,-1.2332;1.8681,-1.8734,-.4187;3.9076,1.946,1.5517;2.4738,.0599,2.3983;4.9843,.3233,-.5734;-1.5837,-1.6946,-.9296;-2.8401,-1.4032,-.1902;-3.364,-.1905,.3837;-3.7642,-2.3592,.1569;-2.8528,1.1972,.3241;-3.8676,-3.8229,-.0791;-2.398,1.7444,-.8864;-2.8713,1.9985,1.4766;-1.97,3.0705,-.9399;-2.4383,3.3227,1.4191;-1.9872,3.8614,.2118;-.5619,-.2424,.1369;2.072,.5121,-2.1529;4.1854,-1.0957,.8715;.6219,-1.5371,-2.2294;3.3452,2.6289,2.1956;4.7825,1.5923,2.1053;4.2566,2.4976,.6772;3.2981,-.2527,3.0505;1.8341,.742,2.9661;1.8871,-.8267,2.1456;-3.9858,-4.3557,.8691;-4.7427,-4.0455,-.6988;-2.9756,-4.1724,-.5962;-2.3961,1.139,-1.787;-3.2203,1.5754,2.4127;-1.628,3.4868,-1.8823;-2.4517,3.9326,2.3171;-1.6507,4.8927,.168; 0.000000 4.310159 0.000000 4.638114 5.244003 0.000000 3.597913 5.027870 2.267270 0.000000 5.389225 3.979681 8.327074 7.103163 0.000000 7.141797 6.803063 11.074056 10.126735 4.248784 0.000000 2.634520 2.377756 3.562138 2.762290 4.771841 7.734095 0.000000 3.199033 3.258764 6.742521 5.592303 2.275893 4.577255 3.290318 0.000000 6.429888 6.946522 10.671813 9.661061 4.625530 1.404594 7.479681 4.340425 0.000000 1.851510 3.293861 4.473824 3.037477 4.290978 7.109873 1.460820 2.571141 6.691181 0.000000 1.897238 3.940124 3.308536 3.277427 6.361287 8.192097 2.419688 4.298237 7.629351 2.744725 0.000000 2.766850 3.215545 2.382139 2.402652 6.129902 8.696225 1.458067 4.434386 8.334599 2.490942 1.578794 0.000000 2.943204 2.578197 5.641346 4.405918 2.781038 5.944675 2.111045 1.433605 5.771798 1.561904 3.779848 3.463991 0.000000 3.304736 1.214234 4.758903 4.116245 3.713361 6.739099 1.382079 2.569762 6.687449 2.089029 3.270848 2.578031 1.562473 0.000000 2.790835 5.415650 3.176475 3.506724 7.817676 9.447998 3.735951 5.692093 8.748273 3.948573 1.533099 2.600793 5.193198 4.757086 0.000000 2.806611 3.734068 4.357107 4.710185 6.349601 7.604182 3.191511 4.352282 7.124713 3.663642 1.537136 2.560025 4.179664 3.469837 2.515922 0.000000 3.602625 4.516594 1.256090 1.258136 7.228893 10.061115 2.501862 5.631092 9.643590 3.259831 2.630349 1.563627 4.501122 3.815853 2.882395 3.899087 0.000000 4.544218 3.889876 7.984293 6.810988 1.235279 3.643546 4.453295 1.363584 3.730441 3.818981 5.626519 5.681974 2.443557 3.493973 7.040266 5.533209 6.880275 0.000000 5.251845 5.020649 9.097700 8.000440 2.379761 2.218741 5.665613 2.420025 2.276015 4.966701 6.402534 6.743807 3.769514 4.737110 7.731956 6.089198 8.021832 1.486670 0.000000 5.219662 5.957418 9.485319 8.381222 3.721223 2.171021 6.266305 3.111896 1.317454 5.404586 6.517281 7.164666 4.535161 5.554391 7.668494 6.180741 8.418767 2.675225 1.440372 0.000000 6.543760 5.723015 10.209408 9.227305 2.963567 1.344392 6.762248 3.644403 2.248820 6.215189 7.545502 7.839534 4.903501 5.682378 8.907087 7.056061 9.179624 2.525177 1.374091 2.216926 0.000000 4.467007 6.308902 9.010588 7.815951 4.539120 3.579979 6.075438 3.293890 2.404830 5.023417 5.966720 6.817093 4.572313 5.680451 6.911674 5.828255 7.936649 3.397814 2.650866 1.480072 3.675108 0.000000 7.553721 5.877175 10.773530 9.879389 3.134354 2.412185 7.300818 4.474708 3.634840 6.959462 8.373591 8.444655 5.493240 6.067473 9.818051 7.837550 9.787395 3.235658 2.631155 3.696266 1.486251 5.137529 0.000000 4.132845 6.452284 8.674500 7.192314 4.525712 4.596383 5.802601 3.274396 3.561765 4.530416 5.890205 6.619334 4.282828 5.613116 6.763608 6.112406 7.524426 3.534348 3.253884 2.508010 4.449033 1.404143 5.814325 0.000000 4.727934 6.986547 9.260473 8.278601 5.789872 4.268729 6.679451 4.297103 2.947104 5.719742 6.050957 7.161228 5.505213 6.406730 6.779565 5.760037 8.289776 4.592089 3.788319 2.495807 4.639885 1.403841 6.107551 2.423362 0.000000 4.081945 7.234660 8.599425 7.065061 5.755273 5.886070 6.173805 4.258446 4.728467 4.827805 5.902689 6.781238 5.012352 6.280551 6.482202 6.320961 7.486282 4.780791 4.618870 3.785440 5.822688 2.426190 7.201518 1.394556 2.793057 0.000000 4.678978 7.710942 9.185179 8.162801 6.791261 5.635208 6.999422 5.083447 4.286746 5.953014 6.058961 7.306392 6.085520 6.994459 6.494941 5.977792 8.249996 5.605377 5.008579 3.777763 5.969494 2.426618 7.439591 2.794290 1.394373 2.418166 0.000000 4.365321 7.826499 8.858608 7.571885 6.779265 6.324381 6.764865 5.069577 5.023457 5.545515 5.986101 7.123879 5.870888 6.938947 6.341369 6.255601 7.857283 5.686387 5.348433 4.282891 6.469648 2.803547 7.916419 2.420075 2.419054 1.397198 1.396843 0.000000 2.708093 3.654586 6.684849 5.665237 3.177971 4.521255 3.487940 1.012997 4.037354 2.729013 3.869711 4.361685 2.101403 2.978834 5.173721 3.797452 5.620075 2.071300 2.577726 2.813490 3.838685 2.712215 4.877944 2.892426 3.485748 3.757412 4.227945 4.344977 0.000000 2.442726 4.160930 4.574268 2.682902 4.771596 7.808166 2.160903 3.325060 7.353011 1.087497 3.446377 3.056368 2.277993 2.956390 4.376040 4.591246 3.318518 4.441884 5.625812 6.039763 6.902200 5.555077 7.640208 4.806616 6.310271 4.935031 6.403247 5.769450 3.570718 0.000000 3.665005 2.970918 2.505559 3.245041 6.458604 8.956386 2.077964 4.927655 8.712289 3.368523 2.188562 1.092686 4.011121 2.763924 3.129152 2.568266 2.177051 6.073307 7.111901 7.619139 8.080995 7.422500 8.555255 7.382260 7.729010 7.650315 7.980978 7.944104 4.878960 4.024775 0.000000 3.850442 3.088023 6.181367 4.746138 2.437458 6.207460 2.764057 2.064184 6.164807 2.234053 4.739934 4.208631 1.091831 2.223629 6.101149 5.233999 5.023363 2.564945 4.020177 4.952736 5.060402 5.105957 5.477655 4.657467 6.199849 5.441647 6.803996 6.473879 2.945625 2.511579 4.744285 0.000000 3.009699 6.056025 4.250460 4.477951 8.166742 9.311199 4.532805 5.944176 8.496468 4.531458 2.174649 3.548716 5.692699 5.411792 1.094235 2.720355 3.958506 7.263203 7.759410 7.499746 8.920810 6.630835 9.941105 6.577712 6.289646 6.186903 5.876555 5.821427 5.267689 5.001176 4.041280 6.659767 0.000000 3.774475 5.660100 2.824197 3.862536 8.499782 10.183212 4.191492 6.457594 9.558430 4.711482 2.160432 2.832491 5.879786 5.184104 1.094021 2.786389 2.970873 7.780879 8.505620 8.515133 9.615353 7.850229 10.436461 7.780285 7.690289 7.553394 7.456890 7.386624 5.983539 5.161945 3.017268 6.774365 1.774387 0.000000 2.938867 5.908093 2.981260 2.915965 8.082604 9.972206 3.897923 6.003095 9.233365 3.939308 2.181427 2.864214 5.371897 5.100232 1.091271 3.476091 2.611740 7.366566 8.144499 8.086215 9.391092 7.236029 10.321100 6.877275 7.189987 6.458638 6.786288 6.407940 5.569396 4.089572 3.599297 6.159421 1.775802 1.770749 0.000000 3.790006 4.128161 4.178984 5.053906 7.200865 8.470364 3.777875 5.327799 8.060307 4.521017 2.167044 2.858474 5.047958 4.087421 2.729882 1.096631 4.038309 6.461614 7.035848 7.176331 7.917441 6.882533 8.595830 7.206504 6.753272 7.397292 6.953549 7.274497 4.836192 5.400413 2.499238 6.057116 3.006134 2.549677 3.757117 0.000000 2.964445 4.581844 5.223256 5.458034 6.691012 7.350808 4.060082 4.591349 6.727304 4.223596 2.183097 3.519144 4.713341 4.277635 2.783777 1.094013 4.756768 5.726696 6.034271 5.878703 6.989269 5.399509 7.913378 5.810139 5.092986 5.928733 5.225638 5.649697 3.835927 5.129695 3.645941 5.801408 2.537209 3.186943 3.766926 1.771931 0.000000 3.037241 2.849761 4.855359 5.030609 5.477036 6.819032 2.927906 3.658166 6.498684 3.464928 2.193263 2.753264 3.570116 2.769764 3.481864 1.092792 4.278878 4.717685 5.304185 5.575239 6.183844 5.466335 6.858783 5.845174 5.574213 6.291742 6.037794 6.381862 3.220834 4.506061 2.641611 4.609305 3.751033 3.773139 4.338510 1.771816 1.771123 0.000000 8.049354 6.126916 11.127927 10.432281 4.006970 2.674415 7.764972 5.111983 3.977267 7.565638 8.688738 8.802356 6.127152 6.487526 10.123389 7.972581 10.219465 4.010854 3.339411 4.239240 2.131322 5.693458 1.094030 6.543227 6.479755 7.904740 7.852073 8.482175 5.401674 8.338198 8.797492 6.227045 10.212153 10.667177 10.721133 8.639903 8.015937 6.969466 0.000000 8.387446 6.829870 11.688708 10.671100 3.687538 2.753013 8.170592 5.265723 4.022289 7.738453 9.325200 9.374937 6.266390 6.964093 10.760599 8.861361 10.663844 3.944528 3.295480 4.234843 2.129190 5.666075 1.095118 6.249463 6.690683 7.640983 8.005408 8.422701 5.713214 8.326267 9.532970 6.116683 10.878411 11.418219 11.211337 9.648659 8.922223 7.899665 1.768435 0.000000 7.231027 5.129367 10.119146 9.225946 2.434573 3.313738 6.641861 4.085403 4.363166 6.408496 7.965094 7.849472 4.876973 5.364584 9.456646 7.521720 9.141882 2.861538 2.802097 4.119131 2.115874 5.449359 1.088695 5.952040 6.510664 7.320550 7.779960 8.134681 4.669970 7.060272 7.931018 4.749168 9.695688 10.035856 9.920570 8.247606 7.744412 6.508271 1.789212 1.774539 0.000000 4.421137 6.254568 8.728090 7.095903 3.849172 4.606135 5.666910 3.025668 3.831586 4.368061 6.189222 6.672499 3.926893 5.397257 7.178759 6.511263 7.523906 3.069944 3.034810 2.723293 4.229363 2.160687 5.450075 1.085074 3.408167 2.151698 3.879274 3.401998 2.995668 4.526668 7.441593 4.057851 7.144454 8.178413 7.223341 7.600122 6.375242 6.137992 6.306662 5.794004 5.474091 0.000000 5.361454 7.180825 9.720985 8.940101 6.148365 3.999945 7.161279 4.769152 2.747762 6.365991 6.440304 7.582573 6.038480 6.767712 7.189274 5.892317 8.820421 4.953967 3.973833 2.693596 4.567810 2.154068 5.980734 3.404198 1.084877 3.877916 2.156835 3.404446 3.943425 7.069877 8.022073 6.782212 6.653034 8.008659 7.730887 6.799834 5.152456 5.650334 6.176227 6.602514 6.492347 4.301895 0.000000 4.327338 7.615133 8.585499 6.855182 6.097246 6.723186 6.314961 4.715906 5.643639 4.890881 6.201514 6.945357 5.230698 6.564859 6.694037 6.847794 7.446124 5.268468 5.314619 4.655222 6.549569 3.407439 7.854918 2.149596 3.878566 1.085536 3.403310 2.157461 4.372794 4.755224 7.898027 5.515702 6.488351 7.783607 6.492991 7.910980 6.559528 6.869280 8.639120 8.236397 7.882546 2.472059 4.963421 0.000000 5.286698 8.398809 9.595295 8.752025 7.763056 6.330535 7.688566 5.991641 4.978459 6.739094 6.454858 7.827198 6.962397 7.736557 6.706212 6.266139 8.756490 6.554352 5.908309 4.644333 6.780486 3.408079 8.239776 3.879904 2.150096 3.403396 1.085621 2.157113 5.074978 7.221099 8.451268 7.748223 5.942926 7.606226 7.053359 7.149411 5.382279 6.442431 8.552485 8.831430 8.628626 4.964893 2.481168 4.302584 0.000000 4.787459 8.588876 9.034525 7.751223 7.745471 7.399275 7.307392 5.972126 6.082255 6.090887 6.334918 7.524010 6.627963 7.648999 6.441512 6.733644 8.090326 6.678506 6.417354 5.368533 7.553607 3.889253 8.996583 3.403316 3.402756 2.156345 2.156465 1.085707 5.249451 6.199605 8.391445 7.228811 5.847673 7.485428 6.394723 7.699020 6.099319 7.009930 9.564390 9.497605 9.193329 4.297424 4.301954 2.486171 2.486374 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1669,-.1646;1.4125,-3.0219,.8145;5.9837,-.5321,.179;4.6997,-.1179,-1.6431;-1.9228,-2.667,-1.3275;-5.0567,-.921,.9489;2.5527,-1.3102,-.3787;-.7133,-.9279,-.4954;-4.627,.4101,.8205;1.7151,-.398,-1.1535;2.9964,.5768,1.0694;3.621,-.7187,.418;.5378,-1.4129,-1.0002;1.5045,-2.1291,-.0033;4.0129,1.7065,1.2719;2.317,.2332,2.4048;4.896,-.4362,-.4418;-1.8794,-1.6051,-.698;-3.0975,-1.0091,-.0887;-3.4602,.3521,.2115;-4.1509,-1.7464,.396;-2.7617,1.6204,-.0954;-4.4505,-3.2012,.4471;-2.2129,1.8492,-1.3674;-2.6916,2.6318,.8756;-1.6053,3.0699,-1.6601;-2.0793,3.8491,.5795;-1.5353,4.0709,-.6878;-.6878,-.1155,.1091;2.0681,-.1875,-2.1603;3.8819,-1.4194,1.2148;.3513,-2.0022,-1.9002;3.5377,2.5724,1.7428;4.8199,1.3593,1.9238;4.4511,2.021,.3233;3.0778,-.0477,3.143;1.7667,1.0932,2.7978;1.6187,-.6013,2.3041;-4.659,-3.5129,1.4749;-5.3359,-3.4268,-.1566;-3.6055,-3.7613,.0502;-2.2772,1.0807,-2.1307;-3.1132,2.4544,1.8593;-1.1914,3.2402,-2.649;-2.0256,4.623,1.339;-1.0592,5.0192,-.9174; 0.2726822 0.1134447 0.0914975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6039,1.3823,.0818;1.9319,-2.9133,.2048;6.1029,.2582,-.0062;4.6922,.8416,-1.6826;-1.5166,-2.6071,-1.7592;-4.7443,-1.7908,.8808;2.7814,-.8604,-.6423;-.5085,-.9161,-.6174;-4.4996,-.4141,1.0134;1.7965,.062,-1.2019;3.0405,.7483,1.1465;3.7987,-.2953,.2362;.7708,-1.1155,-1.2329;1.8682,-1.8734,-.4188;3.9083,1.9453,1.552;2.4747,.059,2.3985;4.9843,.3234,-.5739;-1.5838,-1.6942,-.9298;-2.8402,-1.4031,-.1902;-3.3645,-.1902,.3833;-3.7642,-2.359,.1569;-2.8534,1.1975,.3237;-3.8671,-3.8229,-.0785;-2.3975,1.7444,-.8866;-2.8733,1.9992,1.4759;-1.9696,3.0706,-.9399;-2.4405,3.3235,1.4184;-1.9881,3.8619,.2115;-.5617,-.2434,.1381;2.0719,.5127,-2.1524;4.186,-1.096,.8709;.6218,-1.5367,-2.2291;3.3463,2.6279,2.1967;4.7835,1.5914,2.1051;4.2568,2.4975,.6777;3.2992,-.2536,3.0505;1.835,.7409,2.9665;1.8881,-.8276,2.1457;-3.9809,-4.3557,.8703;-4.7444,-4.0466,-.6946;-2.9768,-4.1716,-.599;-2.3946,1.1388,-1.7869;-3.2231,1.5763,2.4117;-1.6267,3.4867,-1.8821;-2.4549,3.9336,2.3163;-1.6517,4.8932,.1677; 0.000000 4.309931 0.000000 4.638129 5.244132 0.000000 3.597605 5.028003 2.267275 0.000000 5.389125 3.980361 8.327085 7.102710 0.000000 7.141917 6.803527 11.074605 10.126553 4.248948 0.000000 2.634552 2.377770 3.562061 2.762230 4.771950 7.734447 0.000000 3.199020 3.258936 6.742643 5.592047 2.275904 4.577281 3.290496 0.000000 6.430271 6.947231 10.672644 9.660966 4.625441 1.404549 7.480255 4.340547 0.000000 1.851537 3.293857 4.473630 3.037098 4.290831 7.109974 1.460828 2.571200 6.691403 0.000000 1.897206 3.940022 3.308631 3.277214 6.361583 8.192763 2.419733 4.298502 7.630405 2.744717 0.000000 2.766824 3.215589 2.382152 2.402609 6.130130 8.696792 1.458075 4.434612 8.335464 2.490878 1.578793 0.000000 2.943091 2.578235 5.641244 4.405670 2.781004 5.944686 2.111063 1.433584 5.771886 1.561899 3.779843 3.463991 0.000000 3.304606 1.214228 4.758910 4.116236 3.713730 6.739447 1.382088 2.569944 6.688010 2.089041 3.270813 2.578053 1.562519 0.000000 2.790886 5.415529 3.176535 3.506459 7.817882 9.448683 3.735956 5.692318 8.749365 3.948537 1.533078 2.600730 5.193165 4.757028 0.000000 2.806505 3.733862 4.357271 4.710015 6.350228 7.605232 3.191523 4.352684 7.126293 3.663651 1.537125 2.560024 4.179683 3.469758 2.515910 0.000000 3.602540 4.516702 1.256061 1.258176 7.228798 10.061409 2.501808 5.631116 9.644104 3.259620 2.630296 1.563601 4.501005 3.815858 2.882287 3.899066 0.000000 4.544219 3.890233 7.984408 6.810647 1.235261 3.643626 4.453447 1.363598 3.730466 3.818965 5.626862 5.682233 2.443520 3.494216 7.040563 5.533808 6.880272 0.000000 5.251927 5.020942 9.097979 8.000165 2.379803 2.218731 5.665840 2.420034 2.276002 4.966764 6.403006 6.744174 3.769496 4.737344 7.732418 6.089955 8.021943 1.486711 0.000000 5.220014 5.958057 9.485978 8.381048 3.721079 2.171027 6.266820 3.112032 1.317460 5.404784 6.518217 7.165415 4.535245 5.554909 7.669431 6.182150 8.419161 2.675242 1.440408 0.000000 6.543708 5.723187 10.209627 9.227014 2.963869 1.344404 6.762375 3.644341 2.248793 6.215185 7.545828 7.839795 4.903433 5.682499 8.907415 7.056632 9.179674 2.525262 1.374069 2.216949 0.000000 4.467733 6.309722 9.011500 7.815887 4.538811 3.579944 6.076185 3.294164 2.404806 5.023791 5.968052 6.818125 4.572520 5.681164 6.913026 5.830122 7.937262 3.397809 2.650911 1.480043 3.675111 0.000000 7.553310 5.876730 10.773228 9.878876 3.134950 2.412228 7.300505 4.474436 3.634822 6.959212 8.373324 8.444376 5.492961 6.067112 9.817792 7.837330 9.787026 3.235699 2.631097 3.696274 1.486244 5.137520 0.000000 4.132808 6.452086 8.674136 7.191139 4.524762 4.596616 5.802263 3.273974 3.562023 4.529857 5.890465 6.619196 4.282200 5.612815 6.763940 6.113142 7.523852 3.533831 3.253864 2.508073 4.449154 1.404136 5.814471 0.000000 4.729617 6.988434 9.262787 8.279627 5.790072 4.268426 6.681320 4.298004 2.946744 5.721013 6.053602 7.163550 5.506200 6.408471 6.782256 5.763361 8.291652 4.592539 3.788482 2.495726 4.639830 1.403858 6.107461 2.423346 0.000000 4.082178 7.234626 8.599216 7.063958 5.754411 5.886233 6.173655 4.258220 4.728643 4.827420 5.903171 6.781281 5.011917 6.280428 6.482784 6.321915 7.485852 4.780411 4.618882 3.785470 5.822786 2.426187 7.201645 1.394550 2.793025 0.000000 4.680994 7.712852 9.187739 8.163995 6.791371 5.634961 7.001425 5.084346 4.286476 5.954417 6.061901 7.308912 6.086559 6.996254 6.498065 5.981330 8.252091 5.605788 5.008752 3.777714 5.969473 2.426654 7.439543 2.794296 1.394372 2.418156 0.000000 4.366626 7.827487 8.859897 7.572044 6.778913 6.324354 6.765902 5.069978 5.023434 5.546155 5.987926 7.125266 5.871283 6.939859 6.343372 6.257888 7.858235 5.686438 5.348542 4.282892 6.469699 2.803577 7.916471 2.420088 2.419043 1.397204 1.396839 0.000000 2.708491 3.653940 6.685018 5.665271 3.177909 4.521081 3.488039 1.012994 4.037629 2.729431 3.869931 4.361797 2.101389 2.978529 5.174057 3.797440 5.620202 2.071259 2.577664 2.813958 3.838287 2.713406 4.877086 2.893325 3.487420 3.758560 4.229790 4.346571 0.000000 2.442720 4.161033 4.573871 2.682349 4.771296 7.808105 2.160905 3.325066 7.352948 1.087483 3.446250 3.056211 2.278078 2.956483 4.375848 4.591163 3.318156 4.441766 5.625761 6.039685 6.902138 5.555050 7.640069 4.805700 6.311015 4.934201 6.404094 5.769585 3.571268 0.000000 3.664967 2.971099 2.505574 3.245099 6.459159 8.957265 2.078022 4.928055 8.713504 3.368536 2.188519 1.092691 4.011247 2.764060 3.128989 2.568244 2.177058 6.073813 7.112513 7.620198 8.081500 7.423831 8.555113 7.382349 7.731709 7.650565 7.983827 7.945725 4.878999 4.024699 0.000000 3.850379 3.087980 6.181031 4.745779 2.437154 6.207368 2.763895 2.064125 6.164694 2.233990 4.739851 4.208472 1.091824 2.223544 6.101039 5.233948 5.023074 2.564770 4.020080 4.952633 5.060309 5.105905 5.477512 4.656674 6.200471 5.441030 6.804666 6.473997 2.945745 2.511668 4.744232 0.000000 3.010009 6.055855 4.250505 4.477819 8.167156 9.312064 4.532927 5.944590 8.497819 4.531669 2.174654 3.548686 5.692848 5.411793 1.094249 2.720192 3.958466 7.263711 7.760087 7.500957 8.921304 6.632570 9.940966 6.578614 6.292673 6.188144 5.880170 5.824046 5.268235 5.001287 4.041049 6.659896 0.000000 3.774513 5.659975 2.824143 3.862221 8.500078 10.184132 4.191403 6.457874 9.559805 4.711376 2.160435 2.832342 5.879728 5.184011 1.094031 2.786495 2.970648 7.781261 8.506216 8.516291 9.615828 7.851803 10.436256 7.780711 7.693341 7.554062 7.460350 7.388815 5.983822 5.161650 3.017002 6.774173 1.774286 0.000000 2.938827 5.908142 2.981588 2.915872 8.082589 9.972527 3.898062 6.003167 9.233964 3.939266 2.181447 2.864355 5.371856 5.100290 1.091262 3.476084 2.611899 7.366648 8.144682 8.086694 9.391179 7.236804 10.320759 6.877078 7.191932 6.458608 6.788597 6.409223 5.569717 4.089362 3.599380 6.159322 1.775799 1.770809 0.000000 3.789928 4.128182 4.179311 5.053914 7.201699 8.471603 3.778025 5.328309 8.062069 4.521111 2.167062 2.858612 5.048108 4.087525 2.729787 1.096633 4.038438 6.462357 7.036735 7.177868 7.918167 6.884473 8.595722 7.207260 6.756711 7.398236 6.957189 7.276814 4.836174 5.400400 2.499370 6.057177 3.005688 2.549718 3.757127 0.000000 2.964191 4.581481 5.223477 5.457767 6.691439 7.351710 4.060001 4.591524 6.728813 4.223471 2.183059 3.519113 4.713169 4.277405 2.783866 1.094014 4.756731 5.727100 6.034858 5.880014 6.989660 5.401375 7.912975 5.810972 5.096380 5.929832 5.229348 5.652131 3.835748 5.129486 3.645922 5.801214 2.537163 3.187258 3.766881 1.771938 0.000000 3.037200 2.849434 4.855388 5.030419 5.477874 6.820270 2.927866 3.658729 6.500460 3.464988 2.193253 2.753189 3.570202 2.769639 3.481841 1.092790 4.278782 4.718476 5.305136 5.576868 6.184582 5.468374 6.858653 5.846057 5.577626 6.292800 6.041269 6.384140 3.220769 4.506061 2.641512 4.609306 3.750955 3.773156 4.338513 1.771823 1.771114 0.000000 8.045940 6.122433 11.123845 10.428381 4.005557 2.676098 7.761055 5.109012 3.978152 7.562260 8.684944 8.798339 6.123763 6.483443 10.119693 7.968720 10.215451 4.008755 3.338255 4.238940 2.131362 5.692854 1.094054 6.542588 6.479113 7.903985 7.851332 8.481386 5.398015 8.335138 8.793395 6.224044 10.208733 10.663359 10.717464 8.635993 8.012190 6.965565 0.000000 8.389094 6.831244 11.690568 10.673295 3.691081 2.751366 8.172657 5.267728 4.021391 7.740837 9.326626 9.376705 6.268806 6.965971 10.761982 8.862211 10.665828 3.946943 3.296733 4.235286 2.129212 5.666849 1.095100 6.251439 6.690578 7.642929 8.005646 8.423863 5.714268 8.329110 9.534600 6.119734 10.879685 11.419512 11.212953 9.649439 8.922601 7.900558 1.768419 0.000000 7.231293 5.130670 10.120006 9.225945 2.434254 3.313854 6.642436 4.085448 4.363149 6.408577 7.966159 7.850427 4.876990 5.365357 9.457674 7.523370 9.142451 2.861312 2.801839 4.119027 2.115808 5.449184 1.088693 5.951232 6.511099 7.319834 7.780293 8.134502 4.669751 7.060046 7.932490 4.748680 9.696870 10.037161 9.921234 8.249637 7.745868 6.510131 1.789116 1.774652 0.000000 4.420309 6.253429 8.726589 7.093752 3.847581 4.606597 5.665522 3.024505 3.832051 4.366561 6.188501 6.671290 3.925369 5.395976 7.178145 6.511023 7.522263 3.068874 3.034710 2.723427 4.229582 2.160682 5.450351 1.085073 3.408160 2.151684 3.879278 3.402002 2.995927 4.524889 7.440587 4.056194 7.144500 8.177802 7.222279 7.599885 6.375173 6.137896 6.306147 5.796858 5.472717 0.000000 5.363440 7.183380 9.724112 8.941756 6.148937 3.999391 7.163744 4.770352 2.747094 6.367686 6.443574 7.585597 6.039867 6.770039 7.192586 5.896417 8.823007 4.954684 3.974035 2.693463 4.567676 2.154073 5.980540 3.404179 1.084876 3.877883 2.156824 3.404430 3.945042 7.071024 8.025583 6.783192 6.656549 8.012475 7.733402 6.804163 5.156607 5.654537 6.175658 6.601487 6.493261 4.301890 0.000000 4.326910 7.614409 8.584220 6.853099 6.096041 6.723471 6.313974 4.715298 5.643928 4.889760 6.201135 6.944470 5.229704 6.564027 6.693745 6.847924 7.444692 5.267837 5.314594 4.655280 6.549715 3.407435 7.855117 2.149593 3.878536 1.085537 3.403295 2.157453 4.373643 4.753623 7.897325 5.514574 6.488841 7.783321 6.492092 7.911060 6.559880 6.869546 8.638364 8.238948 7.881487 2.472042 4.963390 0.000000 5.289211 8.401313 9.598856 8.753977 7.763402 6.330137 7.691217 5.992795 4.978038 6.740982 6.458623 7.830535 6.963819 7.738908 6.710314 6.270565 8.759452 6.554944 5.908503 4.644246 6.780410 3.408104 8.239656 3.879910 2.150086 3.403399 1.085621 2.157123 5.076918 7.222401 8.454995 7.749236 5.947535 7.610797 7.056554 7.154050 5.386948 6.446655 8.551707 8.831165 8.629247 4.964897 2.481140 4.302584 0.000000 4.788810 8.589857 9.035882 7.751415 7.745083 7.399253 7.308439 5.972508 6.082241 6.091531 6.336790 7.525429 6.628352 7.649902 6.443652 6.735940 8.091330 6.678542 6.417459 5.368536 7.553659 3.889283 8.996637 3.403316 3.402763 2.156336 2.156485 1.085707 5.251017 6.199738 8.393078 7.228930 5.850504 7.487756 6.396129 7.701361 6.101790 7.012165 9.563550 9.498845 9.193131 4.297406 4.301960 2.486135 2.486428 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.167,-.1634;1.4132,-3.022,.8139;5.9841,-.5315,.1779;4.6993,-.1162,-1.6435;-1.9224,-2.6664,-1.3287;-5.0567,-.922,.9487;2.5531,-1.3099,-.379;-.7131,-.9278,-.4952;-4.6276,.4092,.82;1.7152,-.3974,-1.1532;2.9969,.5766,1.0699;3.6215,-.7184,.4177;.538,-1.4125,-1.0001;1.505,-2.129,-.0036;4.0133,1.7063,1.2726;2.3179,.2323,2.4053;4.8962,-.4353,-.4425;-1.8791,-1.6051,-.6983;-3.0974,-1.0096,-.0887;-3.4606,.3516,.2113;-4.1505,-1.7471,.396;-2.7625,1.6201,-.0955;-4.4493,-3.2021,.4476;-2.2127,1.8488,-1.3671;-2.6938,2.6319,.8752;-1.6055,3.0697,-1.6596;-2.0819,3.8495,.5793;-1.5369,4.0711,-.6876;-.6876,-.1163,.1106;2.068,-.1863,-2.1599;3.8828,-1.4194,1.2141;.3516,-2.0015,-1.9003;3.5383,2.5719,1.7444;4.8207,1.3589,1.9239;4.451,2.0216,.3239;3.079,-.0485,3.1432;1.7674,1.0921,2.7986;1.6198,-.6023,2.3044;-4.6534,-3.5144,1.4761;-5.3372,-3.4278,-.1524;-3.6056,-3.7616,.0471;-2.2759,1.0801,-2.1303;-3.1162,2.4547,1.8585;-1.1907,3.2399,-2.6482;-2.0294,4.6236,1.3385;-1.061,5.0196,-.9171; 0.2726705 0.1134292 0.0914873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6041,1.3821,.0821;1.9321,-2.9135,.2049;6.1032,.2577,-.0071;4.692,.8419,-1.6827;-1.5169,-2.6064,-1.7597;-4.7445,-1.7908,.8806;2.7816,-.8606,-.6424;-.5084,-.9162,-.6169;-4.5,-.4141,1.0131;1.7965,.0618,-1.2017;3.0409,.7481,1.1465;3.7989,-.2955,.236;.7708,-1.1156,-1.2326;1.8683,-1.8736,-.4187;3.9089,1.9451,1.5519;2.4754,.0587,2.3985;4.9844,.3233,-.5743;-1.5839,-1.6939,-.9299;-2.8403,-1.4029,-.1901;-3.3648,-.19,.3832;-3.7643,-2.3589,.1568;-2.8539,1.1977,.3236;-3.8669,-3.8228,-.0784;-2.3968,1.7444,-.8863;-2.875,1.9997,1.4756;-1.969,3.0707,-.9396;-2.4424,3.324,1.4182;-1.9888,3.8622,.2116;-.5615,-.2439,.1389;2.0717,.5128,-2.1522;4.1864,-1.0962,.8706;.6217,-1.5368,-2.2288;3.3471,2.6275,2.1969;4.7842,1.5911,2.1046;4.257,2.4974,.6775;3.2999,-.2539,3.0504;1.8358,.7406,2.9667;1.8887,-.8279,2.1459;-3.9794,-4.3557,.8705;-4.7447,-4.0469,-.6935;-2.9769,-4.1712,-.5998;-2.3929,1.1386,-1.7865;-3.2258,1.577,2.4111;-1.6252,3.4865,-1.8815;-2.4579,3.9343,2.3159;-1.6526,4.8936,.1679; 0.000000 4.309824 0.000000 4.638381 5.243998 0.000000 3.597410 5.028230 2.267287 0.000000 5.388999 3.981157 8.327129 7.102619 0.000000 7.142032 6.803914 11.075033 10.126587 4.248985 0.000000 2.634589 2.377791 3.561945 2.762320 4.772137 7.734724 0.000000 3.199012 3.258905 6.742681 5.592042 2.275906 4.577289 3.290559 0.000000 6.430569 6.947775 10.673314 9.661073 4.625344 1.404531 7.480700 4.340705 0.000000 1.851568 3.293860 4.473602 3.037019 4.290672 7.110040 1.460843 2.571249 6.691603 0.000000 1.897153 3.939989 3.308905 3.276987 6.361831 8.193236 2.419759 4.298558 7.631097 2.744696 0.000000 2.766815 3.215623 2.382165 2.402595 6.130405 8.697204 1.458086 4.434671 8.336064 2.490859 1.578792 0.000000 2.943018 2.578225 5.641136 4.405694 2.781008 5.944704 2.111056 1.433577 5.772021 1.561882 3.779792 3.463967 0.000000 3.304513 1.214223 4.758776 4.116394 3.714201 6.739706 1.382099 2.569942 6.688421 2.089045 3.270754 2.578049 1.562521 0.000000 2.790894 5.415487 3.176934 3.506054 7.818046 9.449192 3.735949 5.692385 8.750099 3.948502 1.533075 2.600678 5.193109 4.756961 0.000000 2.806442 3.733806 4.357485 4.709859 6.350815 7.606001 3.191570 4.352803 7.127326 3.663680 1.537139 2.560029 4.179678 3.469700 2.515924 0.000000 3.602586 4.516724 1.256060 1.258206 7.228836 10.061678 2.501773 5.631136 9.644544 3.259573 2.630305 1.563577 4.500952 3.815844 2.882248 3.899065 0.000000 4.544147 3.890677 7.984504 6.810576 1.235257 3.643661 4.453604 1.363597 3.730483 3.818892 5.627075 5.682449 2.443513 3.494498 7.040732 5.534274 6.880325 0.000000 5.251942 5.021302 9.098218 8.000125 2.379797 2.218738 5.666045 2.420058 2.275995 4.966774 6.403310 6.744455 3.769513 4.737581 7.732713 6.090515 8.022081 1.486727 0.000000 5.220291 5.958638 9.486580 8.381125 3.720957 2.171051 6.267270 3.112269 1.317471 5.404988 6.518858 7.165984 4.535424 5.555360 7.670072 6.183121 8.419558 2.675266 1.440424 0.000000 6.543681 5.723481 10.209829 9.226972 2.963973 1.344402 6.762520 3.644251 2.248759 6.215141 7.546111 7.840046 4.903369 5.682660 8.907710 7.057176 9.179787 2.525283 1.374054 2.216949 0.000000 4.468292 6.310436 9.012362 7.816089 4.538644 3.579928 6.076847 3.294636 2.404781 5.024222 5.968924 6.818897 4.572901 5.681789 6.913894 5.831300 7.937866 3.397865 2.650942 1.480019 3.675099 0.000000 7.553040 5.876666 10.773049 9.878656 3.135142 2.412255 7.300342 4.474111 3.634806 6.958936 8.373283 8.444303 5.492665 6.066956 9.817772 7.837490 9.786842 3.235635 2.631036 3.696262 1.486239 5.137493 0.000000 4.132327 6.451812 8.673730 7.190202 4.524033 4.596875 5.801807 3.273771 3.562326 4.529269 5.890118 6.618746 4.281736 5.612436 6.763600 6.113099 7.523246 3.533369 3.253779 2.508113 4.449206 1.404133 5.814483 0.000000 4.731325 6.990174 9.265086 8.280956 5.790393 4.268131 6.683135 4.299121 2.946323 5.722455 6.055839 7.165626 5.507410 6.410119 6.784522 5.765950 8.293556 4.593066 3.788668 2.495672 4.639804 1.403873 6.107450 2.423336 0.000000 4.081941 7.234533 8.599042 7.063143 5.753817 5.886422 6.173427 4.258269 4.728853 4.827100 5.902990 6.781016 5.011723 6.280265 6.482581 6.321998 7.485436 4.780119 4.618851 3.785490 5.822832 2.426190 7.201663 1.394550 2.793008 0.000000 4.682972 7.714595 9.190310 8.165496 6.791638 5.634717 7.003364 5.085482 4.286158 5.956019 6.064329 7.311141 6.087843 6.997947 6.500617 5.983989 8.254212 5.606273 5.008925 3.777673 5.969458 2.426673 7.439541 2.794295 1.394365 2.418148 0.000000 4.367689 7.828373 8.861254 7.572533 6.778789 6.324337 6.766891 5.070657 5.023398 5.546974 5.989142 7.126363 5.871952 6.940718 6.344647 6.259260 7.859238 5.686580 5.348629 4.282890 6.469723 2.803599 7.916489 2.420094 2.419036 1.397203 1.396839 0.000000 2.708658 3.653646 6.685178 5.665345 3.177909 4.521069 3.488116 1.012990 4.037897 2.729643 3.870007 4.361852 2.101395 2.978371 5.174206 3.797434 5.620304 2.071255 2.577683 2.814370 3.838129 2.714277 4.876627 2.893543 3.488973 3.759046 4.231376 4.347694 0.000000 2.442730 4.161101 4.573786 2.682236 4.770929 7.808022 2.160925 3.325118 7.352947 1.087476 3.446172 3.056166 2.278124 2.956554 4.375728 4.591146 3.318076 4.441559 5.625640 6.039676 6.901979 5.555228 7.639744 4.804928 6.312112 4.933676 6.405378 5.770167 3.571531 0.000000 3.664928 2.971160 2.505484 3.245172 6.459669 8.957829 2.078033 4.928131 8.714263 3.368529 2.188504 1.092691 4.011245 2.764071 3.128916 2.568217 2.177029 6.074176 7.112924 7.620917 8.081893 7.424726 8.555154 7.381997 7.733943 7.650377 7.986167 7.946879 4.878979 4.024678 0.000000 3.850348 3.087935 6.180831 4.745867 2.436797 6.207181 2.763843 2.064072 6.164600 2.233973 4.739795 4.208425 1.091821 2.223526 6.100977 5.233929 5.023000 2.564535 4.019918 4.952588 5.060059 5.106068 5.477069 4.656164 6.201347 5.440811 6.805660 6.474520 2.945770 2.511756 4.744199 0.000000 3.010181 6.055822 4.250899 4.477489 8.167452 9.312726 4.533013 5.944799 8.498736 4.531795 2.174680 3.548668 5.692924 5.411787 1.094258 2.720144 3.958475 7.264021 7.760532 7.501778 8.921739 6.633647 9.941077 6.578583 6.295120 6.188251 5.882972 5.825585 5.268530 5.001347 4.040943 6.659985 0.000000 3.774503 5.659904 2.824381 3.861732 8.500338 10.184795 4.191307 6.457937 9.560711 4.711275 2.160435 2.832196 5.879629 5.183896 1.094035 2.786570 2.970447 7.781503 8.506611 8.517075 9.616241 7.852800 10.436318 7.780426 7.695813 7.553906 7.463073 7.390174 5.983939 5.161448 3.016843 6.774042 1.774248 0.000000 2.938768 5.908151 2.982210 2.915481 8.082517 9.972772 3.898086 6.003143 9.234382 3.939187 2.181444 2.864393 5.371760 5.100254 1.091258 3.476091 2.612016 7.366617 8.144751 8.087030 9.391252 7.237335 10.320574 6.876437 7.193766 6.458086 6.790730 6.410163 5.569822 4.089190 3.599430 6.159233 1.775801 1.770836 0.000000 3.789876 4.128174 4.179535 5.053800 7.202407 8.472485 3.778084 5.328441 8.063207 4.521146 2.167094 2.858640 5.048124 4.087501 2.729792 1.096632 4.038453 6.462895 7.037367 7.178914 7.918810 6.885691 8.595971 7.207228 6.759367 7.398310 6.959912 7.278203 4.836149 5.400389 2.499369 6.057170 3.005538 2.549799 3.757174 0.000000 2.964105 4.581386 5.223773 5.457546 6.691960 7.352496 4.060039 4.591616 6.729894 4.223486 2.183068 3.519116 4.713136 4.277317 2.783920 1.094015 4.756741 5.727521 6.035400 5.881008 6.990195 5.402600 7.913133 5.811031 5.099054 5.930001 5.232111 5.653552 3.835733 5.129449 3.645896 5.801177 2.537166 3.187423 3.766869 1.771938 0.000000 3.037132 2.849348 4.855478 5.030338 5.478619 6.821090 2.927906 3.658869 6.501539 3.465030 2.193256 2.753187 3.570217 2.769570 3.481845 1.092790 4.278762 4.719058 5.305785 5.577917 6.185195 5.469600 6.858854 5.846095 5.580162 6.292962 6.043772 6.385466 3.220694 4.506076 2.641479 4.609295 3.750940 3.773192 4.338512 1.771824 1.771108 0.000000 8.044819 6.121187 11.122634 10.427229 4.005271 2.676582 7.759875 5.107861 3.978408 7.561100 8.683926 8.797228 6.122556 6.482201 10.118740 7.967862 10.214263 4.008109 3.337880 4.238867 2.131374 5.692674 1.094060 6.542358 6.478989 7.903731 7.851165 8.481167 5.396691 8.333997 8.792335 6.222769 10.207942 10.662453 10.716383 8.635193 8.011409 6.964694 0.000000 8.389433 6.831659 11.690946 10.673801 3.691957 2.750967 8.173137 5.268114 4.021167 7.741299 9.327063 9.377184 6.269280 6.966429 10.762426 8.862684 10.666268 3.947530 3.297075 4.235416 2.129227 5.667067 1.095094 6.252114 6.690472 7.643585 8.005654 8.424219 5.714438 8.329608 9.535105 6.120185 10.880219 11.419985 11.213310 9.649938 8.923014 7.901054 1.768416 0.000000 7.231098 5.131014 10.119991 9.225792 2.434237 3.313894 6.642408 4.085110 4.363115 6.408285 7.966360 7.850581 4.876678 5.365425 9.457873 7.523915 9.142408 2.861135 2.801700 4.118958 2.115790 5.449089 1.088695 5.950842 6.511324 7.319507 7.780477 8.134444 4.669370 7.059604 7.932867 4.748050 9.697203 10.037491 9.921202 8.250341 7.746401 6.510763 1.789084 1.774673 0.000000 4.418915 6.252261 8.725023 7.091797 3.846243 4.607094 5.663995 3.023516 3.832597 4.364911 6.187172 6.669773 3.923945 5.394634 7.176848 6.510077 7.520561 3.067837 3.034511 2.723526 4.229698 2.160686 5.450404 1.085072 3.408161 2.151667 3.879275 3.401995 2.995412 4.523076 7.439184 4.054774 7.143608 8.176509 7.220690 7.598935 6.374424 6.137053 6.305938 5.797887 5.472063 0.000000 5.365588 7.185753 9.727199 8.943706 6.149567 3.998838 7.166158 4.771721 2.746319 6.369569 6.446540 7.588397 6.041450 6.772249 7.195609 5.899878 8.825616 4.955462 3.974287 2.693373 4.567607 2.154076 5.980509 3.404167 1.084875 3.877865 2.156816 3.404423 3.946754 7.072518 8.028625 6.784364 6.659708 8.015812 7.735928 6.807775 5.160181 5.657921 6.175594 6.601038 6.493710 4.301892 0.000000 4.325873 7.613667 8.583012 6.851302 6.095139 6.723778 6.312916 4.714963 5.644261 4.888660 6.200049 6.943279 5.228947 6.563185 6.692582 6.847188 7.443285 5.267289 5.314506 4.655316 6.549782 3.407436 7.855145 2.149592 3.878519 1.085538 3.403287 2.157448 4.373743 4.752291 7.896223 5.513885 6.488064 7.782164 6.490580 7.910279 6.559290 6.868957 8.638083 8.239827 7.880994 2.472016 4.963372 0.000000 5.291800 8.403622 9.602431 8.756237 7.763890 6.329748 7.693812 5.994178 4.977559 6.743111 6.461922 7.833583 6.965495 7.741146 6.713894 6.274111 8.762444 6.555616 5.908718 4.644183 6.780368 3.408118 8.239641 3.879909 2.150074 3.403398 1.085621 2.157130 5.078706 7.224195 8.458193 7.750573 5.951409 7.614632 7.059663 7.157748 5.390654 6.449904 8.551550 8.830978 8.629574 4.964894 2.481120 4.302584 0.000000 4.789936 8.590757 9.037375 7.751976 7.744955 7.399234 7.309476 5.973192 6.082205 6.092407 6.338051 7.526580 6.629054 7.650784 6.445021 6.737304 8.092431 6.678685 6.417546 5.368533 7.553684 3.889305 8.996656 3.403315 3.402764 2.156328 2.156499 1.085707 5.252119 6.200406 8.394270 7.229514 5.852148 7.489200 6.397189 7.702750 6.103190 7.013458 9.563315 9.499226 9.193070 4.297385 4.301964 2.486117 2.486459 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1671,-.1629;1.4139,-3.022,.814;5.9845,-.5313,.1772;4.6992,-.115,-1.6436;-1.922,-2.6661,-1.3294;-5.0567,-.9228,.9485;2.5534,-1.3097,-.379;-.7129,-.9281,-.4947;-4.6279,.4084,.8198;1.7153,-.3972,-1.153;2.9972,.5768,1.07;3.6219,-.7181,.4175;.5383,-1.4124,-.9998;1.5055,-2.1289,-.0034;4.0135,1.7066,1.2726;2.3185,.2323,2.4055;4.8964,-.4348,-.4428;-1.8789,-1.6051,-.6984;-3.0972,-1.0099,-.0887;-3.4609,.3512,.2111;-4.1502,-1.7477,.3959;-2.7631,1.6198,-.0956;-4.4485,-3.2028,.4476;-2.2122,1.8484,-1.3668;-2.6958,2.6321,.8747;-1.6054,3.0695,-1.6591;-2.0843,3.8498,.579;-1.5382,4.0713,-.6875;-.6875,-.1169,.1115;2.068,-.1858,-2.1597;3.8834,-1.4191,1.2139;.3518,-2.0014,-1.9;3.5386,2.572,1.7448;4.8211,1.3591,1.9236;4.4508,2.0221,.3239;3.0797,-.0485,3.1433;1.7679,1.0919,2.799;1.6205,-.6025,2.3047;-4.6513,-3.5153,1.4763;-5.3369,-3.4287,-.1515;-3.6051,-3.7619,.0461;-2.2744,1.0794,-2.1298;-3.1191,2.455,1.8578;-1.1898,3.2396,-2.6474;-2.0329,4.6243,1.338;-1.0626,5.0199,-.9169; 0.2726601 0.1134169 0.0914769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6043,1.3819,.0824;1.9322,-2.9136,.2047;6.1035,.2569,-.0075;4.6921,.8422,-1.6826;-1.5172,-2.6056,-1.7604;-4.7445,-1.7908,.8805;2.7817,-.8607,-.6425;-.5083,-.9164,-.6166;-4.5002,-.414,1.013;1.7966,.0618,-1.2016;3.0413,.7479,1.1464;3.7991,-.2957,.2359;.7708,-1.1156,-1.2325;1.8684,-1.8737,-.4188;3.9094,1.9447,1.5517;2.4759,.0585,2.3986;4.9846,.3231,-.5744;-1.584,-1.6936,-.93;-2.8404,-1.4027,-.1901;-3.365,-.1899,.3831;-3.7642,-2.3589,.1569;-2.8543,1.1979,.3236;-3.8665,-3.8228,-.0781;-2.3963,1.7444,-.8861;-2.8766,2.0002,1.4754;-1.9687,3.0707,-.9393;-2.4442,3.3246,1.418;-1.9897,3.8626,.2117;-.5614,-.2442,.1394;2.0717,.5128,-2.1521;4.1866,-1.0964,.8704;.6216,-1.5367,-2.2287;3.3478,2.6272,2.197;4.7848,1.5907,2.1042;4.2573,2.4971,.6773;3.3006,-.2541,3.0504;1.8363,.7403,2.9668;1.8893,-.8282,2.146;-3.9782,-4.3557,.8708;-4.7447,-4.0472,-.6927;-2.9767,-4.1709,-.6001;-2.3915,1.1384,-1.7861;-3.2281,1.5777,2.4107;-1.6242,3.4864,-1.8811;-2.4606,3.9352,2.3155;-1.6536,4.894,.168; 0.000000 4.309771 0.000000 4.638650 5.243763 0.000000 3.597351 5.028388 2.267294 0.000000 5.388922 3.981885 8.327229 7.102728 0.000000 7.142169 6.804137 11.075296 10.126765 4.249005 0.000000 2.634622 2.377799 3.561862 2.762425 4.772339 7.734913 0.000000 3.199064 3.258787 6.742722 5.592226 2.275905 4.577264 3.290598 0.000000 6.430901 6.948191 10.673863 9.661383 4.625263 1.404521 7.481084 4.340863 0.000000 1.851589 3.293843 4.473692 3.037140 4.290543 7.110090 1.460856 2.571318 6.691815 0.000000 1.897108 3.939983 3.309104 3.276778 6.362064 8.193556 2.419786 4.298575 7.631650 2.744681 0.000000 2.766821 3.215599 2.382169 2.402577 6.130663 8.697444 1.458102 4.434678 8.336523 2.490880 1.578781 0.000000 2.942996 2.578201 5.641110 4.405881 2.781015 5.944703 2.111072 1.433583 5.772170 1.561878 3.779770 3.463967 0.000000 3.304498 1.214217 4.758633 4.116552 3.714628 6.739879 1.382112 2.569897 6.688785 2.089038 3.270767 2.578046 1.562509 0.000000 2.790899 5.415462 3.177184 3.505575 7.818209 9.449598 3.735912 5.692442 8.750747 3.948459 1.533077 2.600602 5.193076 4.756945 0.000000 2.806411 3.733872 4.357541 4.709700 6.351387 7.606538 3.191666 4.352867 7.128117 3.663733 1.537146 2.560012 4.179739 3.469799 2.515941 0.000000 3.602686 4.516685 1.256055 1.258222 7.228981 10.061902 2.501778 5.631224 9.644982 3.259669 2.630283 1.563560 4.501013 3.815843 2.882096 3.898998 0.000000 4.544122 3.891033 7.984606 6.810702 1.235256 3.643674 4.453747 1.363589 3.730509 3.818839 5.627240 5.682611 2.443512 3.494734 7.040882 5.534673 6.880451 0.000000 5.251991 5.021550 9.098395 8.000272 2.379796 2.218733 5.666205 2.420068 2.275997 4.966790 6.403519 6.744632 3.769530 4.737768 7.732952 6.090927 8.022247 1.486741 0.000000 5.220573 5.959060 9.487072 8.381408 3.720858 2.171054 6.267641 3.112492 1.317478 5.405193 6.519333 7.166400 4.535601 5.555734 7.670602 6.183817 8.419956 2.675297 1.440436 0.000000 6.543636 5.723529 10.209831 9.227032 2.964089 1.344397 6.762535 3.644099 2.248750 6.215056 7.546189 7.840073 4.903261 5.682670 8.907845 7.057433 9.179815 2.525284 1.374046 2.216954 0.000000 4.468880 6.311064 9.013204 7.816567 4.538487 3.579904 6.077475 3.295124 2.404754 5.024679 5.969691 6.819592 4.573300 5.682394 6.914715 5.832268 7.938544 3.397928 2.650963 1.480002 3.675096 0.000000 7.552764 5.876344 10.772651 9.878510 3.135385 2.412276 7.300056 4.473740 3.634810 6.958632 8.373043 8.444003 5.492339 6.066643 9.817588 7.837381 9.786559 3.235581 2.631008 3.696263 1.486240 5.137486 0.000000 4.132052 6.451571 8.673607 7.189798 4.523274 4.597026 5.801496 3.273656 3.562543 4.528868 5.889899 6.618458 4.281378 5.612157 6.763450 6.113075 7.522982 3.532896 3.253617 2.508131 4.449212 1.404130 5.814469 0.000000 4.732952 6.991789 9.267190 8.282409 5.790725 4.267927 6.684816 4.300216 2.945999 5.723822 6.057847 7.167501 5.508582 6.411697 6.786609 5.768210 8.295375 4.593597 3.788886 2.495648 4.639824 1.403886 6.107490 2.423329 0.000000 4.081959 7.234534 8.599267 7.062940 5.753178 5.886530 6.173392 4.258410 4.729002 4.826984 5.903037 6.781008 5.011635 6.280248 6.482687 6.322203 7.485456 4.779813 4.618758 3.785502 5.822844 2.426197 7.201661 1.394552 2.792998 0.000000 4.684898 7.716276 9.192784 8.167173 6.791888 5.634541 7.005216 5.086610 4.285907 5.957564 6.066619 7.313256 6.089097 6.999618 6.503085 5.986432 8.256323 5.606749 5.009106 3.777650 5.969475 2.426685 7.439576 2.794289 1.394357 2.418141 0.000000 4.368867 7.829301 8.862812 7.573435 6.778627 6.324310 6.767948 5.071380 5.023361 5.547865 5.990453 7.127570 5.872658 6.941656 6.346094 6.260646 7.860487 5.686708 5.348687 4.282890 6.469745 2.803617 7.916513 2.420097 2.419035 1.397199 1.396843 0.000000 2.708812 3.653458 6.685326 5.665547 3.177928 4.521062 3.488196 1.012989 4.038143 2.729801 3.870061 4.361886 2.101419 2.978312 5.174343 3.797458 5.620448 2.071261 2.577694 2.814691 3.837947 2.715011 4.876197 2.893641 3.490389 3.759423 4.232824 4.348693 0.000000 2.442735 4.161116 4.573922 2.682421 4.770590 7.807972 2.160936 3.325211 7.353020 1.087474 3.446132 3.056201 2.278148 2.956568 4.375628 4.591171 3.318218 4.441390 5.625562 6.039742 6.901836 5.555504 7.639440 4.804412 6.313203 4.933417 6.406659 5.770868 3.571723 0.000000 3.664891 2.971098 2.505384 3.245217 6.460062 8.958067 2.078039 4.928055 8.714734 3.368527 2.188492 1.092692 4.011207 2.764036 3.128871 2.568150 2.177003 6.074376 7.113104 7.621341 8.081901 7.425428 8.554795 7.381703 7.735869 7.650365 7.988316 7.948081 4.878889 4.024713 0.000000 3.850348 3.087919 6.180812 4.746174 2.436461 6.206989 2.763869 2.064037 6.164528 2.233987 4.739792 4.208461 1.091818 2.223514 6.100952 5.233997 5.023115 2.564319 4.019766 4.952563 5.059808 5.106245 5.476656 4.655709 6.202186 5.440623 6.806597 6.475018 2.945774 2.511822 4.744203 0.000000 3.010292 6.055855 4.251134 4.477067 8.167736 9.313301 4.533060 5.944987 8.499564 4.531864 2.174702 3.548624 5.693005 5.411854 1.094260 2.720145 3.958361 7.264302 7.760916 7.502467 8.922026 6.634632 9.941048 6.578663 6.297353 6.188571 5.885637 5.827221 5.268798 5.001356 4.040877 6.660072 0.000000 3.774490 5.659844 2.824426 3.861140 8.500577 10.185277 4.191201 6.457959 9.561452 4.711183 2.160434 2.832038 5.879556 5.183834 1.094036 2.786614 2.970115 7.781692 8.506897 8.517677 9.616416 7.853690 10.436136 7.780296 7.698037 7.554034 7.465659 7.391675 5.984037 5.161294 3.016733 6.773967 1.774232 0.000000 2.938722 5.908090 2.982659 2.914941 8.082443 9.972998 3.898003 6.003130 9.234825 3.939071 2.181432 2.864349 5.371653 5.100185 1.091258 3.476094 2.611952 7.366590 8.144822 8.087364 9.391237 7.237942 10.320278 6.876107 7.195562 6.458009 6.792921 6.411418 5.569917 4.089009 3.599448 6.159135 1.775809 1.770851 0.000000 3.789842 4.128351 4.179535 5.053621 7.203134 8.473117 3.778225 5.328535 8.064079 4.521225 2.167108 2.858659 5.048236 4.087677 2.729745 1.096632 4.038355 6.463388 7.037858 7.179670 7.919153 6.886684 8.595939 7.207209 6.761661 7.398500 6.962384 7.279585 4.836178 5.400438 2.499381 6.057299 3.005395 2.549789 3.757154 0.000000 2.964014 4.581403 5.223925 5.457337 6.692419 7.353016 4.060091 4.591615 6.730682 4.223479 2.183067 3.519091 4.713125 4.277360 2.784009 1.094015 4.756692 5.727832 6.035750 5.881665 6.990412 5.403536 7.913003 5.811021 5.101322 5.930208 5.234591 5.654921 3.835694 5.129409 3.645838 5.801167 2.537258 3.187595 3.766908 1.771941 0.000000 3.037156 2.849399 4.855406 5.030278 5.479373 6.821688 2.928015 3.658980 6.502394 3.465136 2.193258 2.753141 3.570337 2.769691 3.481854 1.092792 4.278686 4.719595 5.306305 5.578711 6.185523 5.470649 6.858785 5.846172 5.582426 6.293261 6.046118 6.386834 3.220725 4.506165 2.641323 4.609412 3.750981 3.773183 4.338506 1.771829 1.771108 0.000000 8.043963 6.120113 11.121506 10.426432 4.005311 2.676936 7.758921 5.106943 3.978590 7.560211 8.683019 8.796222 6.121649 6.481199 10.117912 7.967054 10.213281 4.007726 3.337674 4.238811 2.131389 5.692550 1.094064 6.542164 6.478947 7.903534 7.851087 8.481027 5.395688 8.333153 8.791226 6.221841 10.207291 10.661602 10.715472 8.634440 8.010634 6.963887 0.000000 8.389585 6.831620 11.690935 10.674160 3.692501 2.750672 8.173269 5.268225 4.021027 7.741487 9.327159 9.377255 6.269447 6.966497 10.762576 8.862802 10.666415 3.947846 3.297277 4.235523 2.129236 5.667233 1.095091 6.252579 6.690422 7.644036 8.005672 8.424469 5.714438 8.329852 9.535055 6.120328 10.880504 11.420097 11.213401 9.650086 8.923078 7.901195 1.768413 0.000000 7.230823 5.130890 10.119639 9.225644 2.434426 3.313924 6.642159 4.084697 4.363112 6.407931 7.966224 7.850375 4.876306 5.365196 9.457766 7.524008 9.142165 2.861014 2.801631 4.118927 2.115782 5.449046 1.088696 5.950543 6.511555 7.319265 7.780668 8.134431 4.668960 7.059190 7.932674 4.747504 9.697251 10.037414 9.920934 8.250561 7.746468 6.510922 1.789065 1.774685 0.000000 4.417804 6.251163 8.723881 7.090509 3.844859 4.607406 5.662707 3.022655 3.833001 4.363552 6.186056 6.668522 3.922688 5.393437 7.175824 6.509225 7.519333 3.066779 3.034185 2.723583 4.229725 2.160691 5.450391 1.085071 3.408163 2.151653 3.879268 3.401985 2.994801 4.521637 7.437932 4.053471 7.142897 8.175463 7.219489 7.598084 6.373671 6.136312 6.305730 5.798593 5.471536 0.000000 5.367563 7.187920 9.729891 8.945626 6.150227 3.998470 7.168334 4.773031 2.745732 6.371298 6.449129 7.590844 6.042951 6.774317 7.198292 5.902843 8.827971 4.956252 3.974610 2.693329 4.567624 2.154078 5.980559 3.404156 1.084874 3.877854 2.156809 3.404421 3.948340 7.073932 8.031192 6.785479 6.662511 8.018716 7.738261 6.810840 5.163183 5.660875 6.175624 6.600761 6.494130 4.301894 0.000000 4.325203 7.613088 8.582440 6.850322 6.094169 6.723957 6.312171 4.714745 5.644499 4.887872 6.199349 6.942513 5.228343 6.562557 6.691903 6.846714 7.442520 5.266716 5.314328 4.655331 6.549788 3.407438 7.855127 2.149591 3.878509 1.085538 3.403283 2.157445 4.373750 4.751343 7.895472 5.513249 6.487649 7.781483 6.489700 7.909767 6.558868 6.868623 8.637843 8.240419 7.880602 2.471989 4.963361 0.000000 5.294255 8.405836 9.605767 8.758544 7.764367 6.329480 7.696248 5.995531 4.977189 6.745115 6.464987 7.836422 6.967105 7.743324 6.717273 6.277356 8.765299 6.556280 5.908963 4.644148 6.780382 3.408127 8.239684 3.879903 2.150062 3.403393 1.085621 2.157135 5.080359 7.225911 8.461113 7.751824 5.955036 7.618206 7.062719 7.161092 5.393999 6.452929 8.551502 8.830866 8.629891 4.964887 2.481107 4.302584 0.000000 4.791203 8.591740 9.039157 7.752999 7.744787 7.399205 7.310620 5.973929 6.082167 6.093375 6.339479 7.527911 6.629804 7.651780 6.446647 6.738756 8.093844 6.678815 6.417605 5.368533 7.553707 3.889323 8.996683 3.403316 3.402765 2.156323 2.156508 1.085707 5.253112 6.201204 8.395597 7.230073 5.853967 7.490884 6.398657 7.704209 6.104620 7.014859 9.563166 9.499491 9.193058 4.297369 4.301966 2.486111 2.486475 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4146,-3.0219,.8139;5.9848,-.5311,.1769;4.6993,-.1139,-1.6435;-1.9217,-2.6658,-1.3303;-5.0566,-.9238,.9484;2.5538,-1.3094,-.3791;-.7126,-.9283,-.4943;-4.6282,.4076,.8196;1.7155,-.3969,-1.1529;2.9974,.577,1.0701;3.6222,-.7177,.4175;.5386,-1.4123,-.9996;1.506,-2.1287,-.0035;4.0137,1.7069,1.2726;2.319,.2323,2.4056;4.8966,-.4342,-.4428;-1.8786,-1.6051,-.6986;-3.097,-1.0103,-.0887;-3.4611,.3507,.2111;-4.1498,-1.7484,.396;-2.7638,1.6196,-.0956;-4.4475,-3.2036,.4478;-2.2121,1.848,-1.3665;-2.6978,2.6323,.8744;-1.6056,3.0693,-1.6588;-2.0867,3.8502,.5787;-1.5397,4.0715,-.6874;-.6874,-.1173,.1121;2.068,-.1853,-2.1596;3.8839,-1.4187,1.2137;.3521,-2.0012,-1.8999;3.5388,2.5722,1.7451;4.8215,1.3594,1.9234;4.4508,2.0226,.3238;3.0803,-.0483,3.1433;1.7683,1.0918,2.7992;1.6212,-.6026,2.3049;-4.6494,-3.5163,1.4766;-5.3363,-3.4298,-.1506;-3.6041,-3.7624,.0457;-2.2733,1.0787,-2.1292;-3.1217,2.4553,1.8572;-1.1894,3.2392,-2.6468;-2.0363,4.625,1.3375;-1.0644,5.0203,-.9168; 0.2726452 0.1134050 0.0914669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6043,1.3818,.0824;1.9323,-2.9137,.205;6.1037,.2566,-.0077;4.6922,.842,-1.6827;-1.5174,-2.6054,-1.7607;-4.7446,-1.7909,.8805;2.7818,-.8608,-.6425;-.5083,-.9167,-.6163;-4.5003,-.4141,1.013;1.7966,.0616,-1.2016;3.0414,.748,1.1463;3.7993,-.2957,.2358;.7708,-1.1158,-1.2322;1.8685,-1.8738,-.4185;3.9096,1.9449,1.5514;2.4762,.0587,2.3986;4.9847,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8404,-1.4027,-.1902;-3.3651,-.1899,.3832;-3.7643,-2.3588,.1567;-2.8544,1.1979,.3237;-3.8666,-3.8228,-.0785;-2.396,1.7443,-.8858;-2.8772,2.0004,1.4754;-1.9685,3.0707,-.939;-2.4449,3.3248,1.4181;-1.99,3.8626,.2119;-.5613,-.2444,.1396;2.0716,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6274,2.1966;4.785,1.5909,2.1038;4.2574,2.4971,.6768;3.3009,-.2539,3.0504;1.8367,.7405,2.9669;1.8895,-.828,2.1462;-3.9783,-4.3557,.8705;-4.7448,-4.0471,-.693;-2.9768,-4.1708,-.6005;-2.3908,1.1383,-1.7858;-3.2291,1.5778,2.4106;-1.6236,3.4863,-1.8807;-2.4617,3.9354,2.3156;-1.6539,4.8941,.1683; 0.000000 4.309751 0.000000 4.638802 5.243642 0.000000 3.597440 5.028419 2.267301 0.000000 5.388908 3.982450 8.327366 7.102775 0.000000 7.142271 6.804288 11.075476 10.126902 4.248982 0.000000 2.634619 2.377803 3.561843 2.762471 4.772508 7.735005 0.000000 3.199132 3.258705 6.742765 5.592363 2.275909 4.577233 3.290601 0.000000 6.431040 6.948342 10.674101 9.661580 4.625227 1.404523 7.481214 4.340925 0.000000 1.851587 3.293834 4.473773 3.037263 4.290470 7.110085 1.460859 2.571346 6.691872 0.000000 1.897097 3.939998 3.309191 3.276753 6.362292 8.193805 2.419792 4.298630 7.631900 2.744681 0.000000 2.766835 3.215580 2.382176 2.402581 6.130882 8.697609 1.458106 4.434692 8.336709 2.490902 1.578784 0.000000 2.943010 2.578179 5.641112 4.405981 2.781046 5.944690 2.111066 1.433585 5.772229 1.561877 3.779790 3.463969 0.000000 3.304471 1.214217 4.758568 4.116608 3.714976 6.739963 1.382115 2.569841 6.688896 2.089027 3.270765 2.578030 1.562490 0.000000 2.790889 5.415488 3.177341 3.505463 7.818376 9.449882 3.735905 5.692509 8.751028 3.948439 1.533086 2.600608 5.193085 4.756944 0.000000 2.806402 3.733941 4.357542 4.709680 6.351858 7.606946 3.191711 4.352956 7.128482 3.663765 1.537149 2.560006 4.179811 3.469846 2.515953 0.000000 3.602783 4.516638 1.256071 1.258217 7.229095 10.062054 2.501778 5.631286 9.645184 3.259744 2.630305 1.563560 4.501040 3.815826 2.882107 3.898984 0.000000 4.544133 3.891352 7.984725 6.810784 1.235258 3.643664 4.453858 1.363590 3.730512 3.818792 5.627420 5.682763 2.443529 3.494935 7.041029 5.535034 6.880555 0.000000 5.252045 5.021810 9.098561 8.000389 2.379780 2.218738 5.666322 2.420085 2.275990 4.966776 6.403736 6.744802 3.769555 4.737928 7.733159 6.091320 8.022387 1.486742 0.000000 5.220712 5.959289 9.487331 8.381614 3.720821 2.171070 6.267810 3.112625 1.317485 5.405270 6.519594 7.166615 4.535708 5.555908 7.670865 6.184206 8.420176 2.675315 1.440430 0.000000 6.543709 5.723774 10.209997 9.227133 2.964062 1.344395 6.762636 3.644034 2.248738 6.215017 7.546452 7.840257 4.903224 5.682799 8.908120 7.057902 9.179951 2.525258 1.374046 2.216952 0.000000 4.469096 6.311319 9.013557 7.816873 4.538463 3.579911 6.077721 3.295412 2.404753 5.024873 5.969969 6.819858 4.573533 5.682629 6.914979 5.832608 7.938852 3.397983 2.650966 1.479999 3.675093 0.000000 7.552803 5.876597 10.772761 9.878542 3.135352 2.412272 7.300114 4.473584 3.634801 6.958528 8.373307 8.444168 5.492218 6.066742 9.817870 7.837893 9.786643 3.235527 2.631004 3.696261 1.486241 5.137483 0.000000 4.131747 6.451455 8.673455 7.189645 4.523001 4.597123 5.801289 3.273694 3.562685 4.528634 5.889622 6.618217 4.281285 5.612004 6.763131 6.112871 7.522796 3.532709 3.253512 2.508129 4.449173 1.404129 5.814397 0.000000 4.733690 6.992412 9.268113 8.283210 5.790907 4.267840 6.685524 4.300763 2.945827 5.724453 6.058681 7.168288 5.509153 6.412323 6.787463 5.769074 8.296219 4.593856 3.788990 2.495649 4.639862 1.403888 6.107559 2.423327 0.000000 4.081725 7.234479 8.599211 7.062884 5.752967 5.886610 6.173279 4.258569 4.729112 4.826884 5.902776 6.780830 5.011675 6.280182 6.482349 6.321969 7.485358 4.779706 4.618691 3.785505 5.822818 2.426202 7.201606 1.394556 2.792999 0.000000 4.685702 7.716878 9.193799 8.168068 6.792038 5.634471 7.005957 5.087173 4.285784 5.958261 6.067460 7.314074 6.089704 7.000247 6.503965 5.987218 8.257247 5.606980 5.009183 3.777646 5.969499 2.426684 7.439627 2.794285 1.394352 2.418139 0.000000 4.369221 7.829594 8.863356 7.573936 6.778614 6.324318 6.768316 5.071782 5.023362 5.548246 5.990756 7.127931 5.873039 6.941974 6.346369 6.260883 7.860967 5.686788 5.348697 4.282891 6.469745 2.803621 7.916513 2.420096 2.419036 1.397194 1.396846 0.000000 2.708912 3.653427 6.685458 5.665719 3.177949 4.521059 3.488247 1.012987 4.038202 2.729850 3.870174 4.361959 2.101436 2.978298 5.174473 3.797596 5.620574 2.071270 2.577714 2.814811 3.837934 2.715265 4.876134 2.893541 3.490985 3.759450 4.233399 4.349029 0.000000 2.442744 4.161114 4.574065 2.682606 4.770319 7.807871 2.160949 3.325228 7.353000 1.087477 3.446141 3.056252 2.278129 2.956566 4.375605 4.591206 3.318345 4.441212 5.625430 6.039726 6.901670 5.555630 7.639187 4.804145 6.313757 4.933314 6.407321 5.771258 3.571755 0.000000 3.664876 2.971031 2.505351 3.245227 6.460365 8.958222 2.078028 4.927998 8.714893 3.368521 2.188499 1.092691 4.011164 2.763980 3.128923 2.568120 2.176994 6.074553 7.113285 7.621542 8.082104 7.425661 8.555005 7.381439 7.736619 7.650155 7.989078 7.948383 4.878895 4.024748 0.000000 3.850367 3.087921 6.180824 4.746308 2.436258 6.206848 2.763888 2.064010 6.164488 2.234005 4.739820 4.208486 1.091819 2.223533 6.100962 5.234076 5.023163 2.564178 4.019659 4.952567 5.059609 5.106411 5.476336 4.655646 6.202643 5.440716 6.807123 6.475394 2.945755 2.511817 4.744189 0.000000 3.010273 6.055908 4.251289 4.476959 8.167920 9.313651 4.533063 5.945083 8.499898 4.531843 2.174718 3.548636 5.693031 5.411870 1.094258 2.720185 3.958376 7.264473 7.761160 7.502765 8.922361 6.634902 9.941403 6.578339 6.298216 6.188183 5.886510 5.827432 5.268953 5.001318 4.040929 6.660092 0.000000 3.774474 5.659874 2.824497 3.860963 8.500823 10.185611 4.191186 6.458015 9.561769 4.711158 2.160433 2.832022 5.879560 5.183832 1.094035 2.786624 2.970051 7.781889 8.507155 8.517978 9.616755 7.853975 10.436499 7.779988 7.698913 7.553700 7.466538 7.391938 5.984163 5.161267 3.016787 6.773973 1.774251 0.000000 2.938701 5.908054 2.982865 2.914773 8.082436 9.973179 3.897933 6.003153 9.235030 3.938999 2.181417 2.864321 5.371600 5.100124 1.091259 3.476092 2.611956 7.366609 8.144912 8.087541 9.391379 7.238158 10.320399 6.875751 7.196374 6.457667 6.793812 6.411735 5.570010 4.088931 3.599474 6.159079 1.775812 1.770842 0.000000 3.789832 4.128365 4.179454 5.053531 7.203630 8.473560 3.778218 5.328581 8.064472 4.521222 2.167107 2.858603 5.048260 4.087671 2.729790 1.096630 4.038271 6.463752 7.038268 7.180078 7.919658 6.887034 8.596502 7.207008 6.762549 7.398266 6.963198 7.279834 4.836290 5.400442 2.499302 6.057330 3.005495 2.549836 3.757177 0.000000 2.964052 4.581513 5.223943 5.457330 6.692946 7.353561 4.060168 4.591804 6.731174 4.223558 2.183077 3.519098 4.713268 4.277452 2.783995 1.094015 4.756693 5.728273 6.036248 5.882167 6.991006 5.403959 7.913640 5.810895 5.102272 5.930007 5.235421 5.655158 3.835932 5.129480 3.645810 5.801311 2.537271 3.187565 3.766904 1.771940 0.000000 3.037106 2.849504 4.855406 5.030307 5.479922 6.822037 2.928084 3.659017 6.502685 3.465163 2.193253 2.753156 3.570405 2.769763 3.481864 1.092793 4.278697 4.719987 5.306690 5.579051 6.185974 5.470928 6.859294 5.845957 5.583164 6.293030 6.046759 6.387007 3.220785 4.506198 2.641306 4.609496 3.751002 3.773208 4.338492 1.771828 1.771110 0.000000 8.044029 6.120277 11.121628 10.426474 4.005295 2.676902 7.758958 5.106718 3.978576 7.560099 8.683318 8.796391 6.121475 6.481233 10.118265 7.967600 10.213376 4.007659 3.337663 4.238822 2.131386 5.692566 1.094063 6.542096 6.479063 7.903491 7.851187 8.481059 5.395589 8.332907 8.791433 6.221463 10.207736 10.662041 10.715666 8.635053 8.011323 6.964403 0.000000 8.389609 6.831915 11.691030 10.674178 3.692444 2.750690 8.173336 5.268135 4.021018 7.741388 9.327403 9.377414 6.269369 6.966630 10.762822 8.863297 10.666487 3.947807 3.297276 4.235502 2.129232 5.667201 1.095091 6.252551 6.690383 7.644002 8.005620 8.424423 5.714406 8.329591 9.535267 6.120060 10.880817 11.420426 11.213480 9.650633 8.923694 7.901697 1.768413 0.000000 7.230832 5.131198 10.119716 9.225638 2.434410 3.313926 6.642206 4.084510 4.363108 6.407795 7.966474 7.850532 4.876154 5.365311 9.458020 7.524524 9.142221 2.860956 2.801634 4.118931 2.115791 5.449053 1.088696 5.950409 6.511700 7.319163 7.780788 8.134445 4.668884 7.058890 7.932896 4.747127 9.697572 10.037754 9.921014 8.251126 7.747095 6.511464 1.789066 1.774682 0.000000 4.417088 6.250727 8.723268 7.089899 3.844321 4.607585 5.662071 3.022362 3.833247 4.362855 6.185383 6.667855 3.922196 5.392916 7.175108 6.508697 7.518691 3.066332 3.033994 2.723595 4.229668 2.160697 5.450271 1.085070 3.408166 2.151647 3.879262 3.401976 2.994369 4.520883 7.437267 4.053038 7.142215 8.174758 7.218700 7.597548 6.373264 6.135803 6.305599 5.798588 5.471280 0.000000 5.368524 7.188770 9.731117 8.946662 6.150535 3.998297 7.169276 4.773650 2.745406 6.372103 6.450296 7.591925 6.043651 6.775152 7.199513 5.904098 8.829091 4.956620 3.974774 2.693327 4.567689 2.154077 5.980680 3.404153 1.084874 3.877854 2.156806 3.404424 3.949050 7.074636 8.032258 6.786021 6.663770 8.019991 7.739406 6.812148 5.164560 5.661971 6.175811 6.600721 6.494373 4.301898 0.000000 4.324583 7.612792 8.581976 6.849866 6.093820 6.724072 6.311726 4.714747 5.644659 4.887446 6.198689 6.941956 5.228158 6.562229 6.691116 6.846134 7.442019 5.266487 5.314214 4.655331 6.549740 3.407440 7.855031 2.149591 3.878510 1.085538 3.403283 2.157444 4.373596 4.750906 7.894904 5.513173 6.486816 7.780701 6.488881 7.909171 6.558334 6.868098 8.637750 8.240381 7.880418 2.471974 4.963361 0.000000 5.295331 8.406636 9.607164 8.759747 7.764612 6.329371 7.697241 5.996186 4.977007 6.746027 6.466175 7.837556 6.967862 7.744154 6.718575 6.278468 8.766565 6.556594 5.909078 4.644146 6.780425 3.408127 8.239771 3.879899 2.150059 3.403389 1.085622 2.157135 5.081045 7.226793 8.462197 7.752480 5.956365 7.619518 7.064038 7.162264 5.395165 6.453834 8.551652 8.830813 8.630079 4.964882 2.481107 4.302583 0.000000 4.791578 8.592040 9.039766 7.753566 7.744779 7.399212 7.311017 5.974345 6.082167 6.093800 6.339778 7.528294 6.630215 7.652116 6.446914 6.738948 8.094379 6.678902 6.417617 5.368534 7.553708 3.889328 8.996683 3.403319 3.402763 2.156324 2.156508 1.085707 5.253449 6.201670 8.395916 7.230501 5.854141 7.491130 6.399008 7.704414 6.104779 7.014994 9.563201 9.499442 9.193074 4.297364 4.301964 2.486120 2.486469 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4149,-3.0218,.8143;5.985,-.5311,.1769;4.6994,-.1139,-1.6436;-1.9217,-2.6657,-1.3305;-5.0566,-.9241,.9483;2.5539,-1.3093,-.379;-.7125,-.9285,-.494;-4.6283,.4074,.8197;1.7155,-.397,-1.1528;2.9976,.5773,1.0699;3.6223,-.7175,.4175;.5387,-1.4124,-.9993;1.5062,-2.1287,-.0032;4.0138,1.7072,1.2722;2.3193,.2327,2.4056;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6986;-3.097,-1.0104,-.0887;-3.4612,.3506,.2111;-4.1498,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2038,.4476;-2.2118,1.8478,-1.3663;-2.6985,2.6324,.8742;-1.6055,3.0692,-1.6586;-2.0876,3.8504,.5785;-1.5401,4.0715,-.6874;-.6873,-.1174,.1123;2.0679,-.1855,-2.1596;3.884,-1.4185,1.2139;.3521,-2.0015,-1.8995;3.539,2.5726,1.7445;4.8217,1.3598,1.923;4.4508,2.0227,.3233;3.0807,-.0479,3.1433;1.7686,1.0922,2.7992;1.6214,-.6022,2.3051;-4.6493,-3.5166,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7625,.0455;-2.2726,1.0784,-2.1289;-3.1228,2.4555,1.8569;-1.1889,3.239,-2.6466;-2.0376,4.6253,1.3372;-1.065,5.0204,-.9168; 0.2726421 0.1133990 0.0914613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3819,.0823;1.9324,-2.9137,.205;6.1037,.2566,-.0076;4.6923,.8419,-1.6827;-1.5175,-2.6053,-1.7608;-4.7445,-1.7909,.8805;2.7818,-.8608,-.6425;-.5082,-.9168,-.6163;-4.5002,-.4141,1.0131;1.7966,.0616,-1.2016;3.0414,.7479,1.1463;3.7993,-.2957,.2358;.7709,-1.1159,-1.2323;1.8685,-1.8738,-.4186;3.9095,1.9449,1.5514;2.4762,.0587,2.3986;4.9848,.3228,-.5745;-1.5841,-1.6935,-.9301;-2.8404,-1.4027,-.1902;-3.365,-.1899,.3832;-3.7642,-2.3588,.1568;-2.8544,1.198,.3237;-3.8666,-3.8228,-.0785;-2.396,1.7443,-.8857;-2.8772,2.0004,1.4755;-1.9685,3.0707,-.939;-2.445,3.3248,1.4181;-1.99,3.8626,.2119;-.5613,-.2444,.1396;2.0716,.5125,-2.1522;4.1866,-1.0965,.8704;.6215,-1.537,-2.2285;3.348,2.6274,2.1965;4.785,1.5909,2.1038;4.2574,2.4971,.6768;3.3009,-.2539,3.0504;1.8366,.7405,2.9668;1.8895,-.828,2.1461;-3.9783,-4.3557,.8704;-4.7448,-4.047,-.6931;-2.9768,-4.1708,-.6005;-2.3908,1.1383,-1.7858;-3.229,1.5779,2.4107;-1.6237,3.4863,-1.8807;-2.4618,3.9355,2.3155;-1.654,4.8941,.1682; 0.000000 4.309810 0.000000 4.638774 5.243616 0.000000 3.597510 5.028374 2.267298 0.000000 5.388919 3.982582 8.327452 7.102848 0.000000 7.142269 6.804306 11.075413 10.126957 4.248983 0.000000 2.634616 2.377799 3.561870 2.762476 4.772559 7.734975 0.000000 3.199171 3.258664 6.742755 5.592451 2.275906 4.577202 3.290577 0.000000 6.431038 6.948367 10.674032 9.661661 4.625238 1.404526 7.481191 4.340932 0.000000 1.851577 3.293838 4.473822 3.037357 4.290463 7.110057 1.460859 2.571358 6.691860 0.000000 1.897107 3.940013 3.309141 3.276801 6.362312 8.193728 2.419785 4.298585 7.631814 2.744682 0.000000 2.766842 3.215558 2.382170 2.402585 6.130929 8.697550 1.458105 4.434655 8.336651 2.490919 1.578784 0.000000 2.943035 2.578170 5.641149 4.406051 2.781057 5.944675 2.111066 1.433589 5.772238 1.561884 3.779784 3.463968 0.000000 3.304515 1.214218 4.758574 4.116602 3.715058 6.739961 1.382114 2.569809 6.688905 2.089029 3.270777 2.578022 1.562480 0.000000 2.790888 5.415500 3.177255 3.505514 7.818394 9.449807 3.735899 5.692484 8.750942 3.948449 1.533090 2.600610 5.193090 4.756955 0.000000 2.806428 3.733978 4.357482 4.709717 6.351879 7.606821 3.191711 4.352859 7.128337 3.663756 1.537152 2.560007 4.179786 3.469867 2.515959 0.000000 3.602796 4.516611 1.256070 1.258208 7.229170 10.062039 2.501798 5.631308 9.645175 3.259805 2.630308 1.563566 4.501084 3.815830 2.882095 3.898982 0.000000 4.544145 3.891431 7.984756 6.810860 1.235259 3.643655 4.453877 1.363586 3.730520 3.818783 5.627406 5.682770 2.443536 3.494982 7.041019 5.535003 6.880600 0.000000 5.252051 5.021882 9.098557 8.000464 2.379782 2.218738 5.666326 2.420081 2.275995 4.966761 6.403701 6.744788 3.769560 4.737966 7.733125 6.091258 8.022413 1.486741 0.000000 5.220709 5.959326 9.487285 8.381705 3.720827 2.171062 6.267796 3.112650 1.317484 5.405262 6.519521 7.166572 4.535726 5.555928 7.670793 6.184079 8.420183 2.675324 1.440426 0.000000 6.543702 5.723796 10.209955 9.227178 2.964068 1.344395 6.762609 3.643987 2.248747 6.214983 7.546384 7.840206 4.903199 5.682797 8.908057 7.057798 9.179943 2.525245 1.374049 2.216950 0.000000 4.469104 6.311380 9.013527 7.816999 4.538461 3.579908 6.077728 3.295489 2.404753 5.024889 5.969914 6.819839 4.573581 5.682674 6.914923 5.832502 7.938882 3.397996 2.650959 1.480003 3.675092 0.000000 7.552810 5.876629 10.772746 9.878580 3.135376 2.412267 7.300103 4.473528 3.634806 6.958500 8.373264 8.444136 5.492192 6.066747 9.817830 7.837823 9.786648 3.235523 2.631019 3.696263 1.486243 5.137488 0.000000 4.131728 6.451488 8.673451 7.189784 4.522928 4.597098 5.801284 3.273768 3.562684 4.528635 5.889570 6.618200 4.281314 5.612024 6.763086 6.112773 7.522839 3.532667 3.253451 2.508119 4.449136 1.404130 5.814361 0.000000 4.733751 6.992528 9.268096 8.283366 5.790948 4.267858 6.685572 4.300867 2.945825 5.724509 6.058674 7.168310 5.509240 6.412418 6.787444 5.769022 8.296275 4.593910 3.789025 2.495663 4.639892 1.403887 6.107597 2.423329 0.000000 4.081740 7.234546 8.599248 7.063072 5.752900 5.886592 6.173310 4.258674 4.729113 4.826922 5.902775 6.780861 5.011734 6.280237 6.482354 6.321928 7.485444 4.779680 4.618646 3.785501 5.822790 2.426204 7.201578 1.394558 2.793003 0.000000 4.685785 7.717009 9.193812 8.168258 6.792059 5.634482 7.006025 5.087293 4.285781 5.958336 6.067494 7.314130 6.089803 7.000358 6.503990 5.987216 8.257335 5.607022 5.009201 3.777653 5.969517 2.426679 7.439655 2.794282 1.394350 2.418139 0.000000 4.369290 7.829707 8.863402 7.574149 6.778591 6.324313 6.768382 5.071905 5.023360 5.548319 5.990800 7.127998 5.873130 6.942072 6.346413 6.260890 7.861076 5.686799 5.348684 4.282892 6.469740 2.803619 7.916512 2.420094 2.419038 1.397192 1.396848 0.000000 2.708925 3.653496 6.685439 5.665790 3.177960 4.521042 3.488243 1.012987 4.038186 2.729831 3.870142 4.361943 2.101445 2.978339 5.174446 3.797548 5.620591 2.071274 2.577711 2.814793 3.837913 2.715262 4.876131 2.893493 3.491044 3.759439 4.233462 4.349066 0.000000 2.442742 4.161089 4.574173 2.682753 4.770257 7.807840 2.160947 3.325250 7.352998 1.087480 3.446176 3.056296 2.278116 2.956543 4.375660 4.591224 3.318452 4.441173 5.625397 6.039726 6.901624 5.555661 7.639135 4.804165 6.313827 4.933373 6.407414 5.771352 3.571730 0.000000 3.664884 2.970970 2.505358 3.245209 6.460398 8.958117 2.078017 4.927907 8.714787 3.368519 2.188505 1.092690 4.011129 2.763942 3.128941 2.568121 2.176997 6.074532 7.113240 7.621457 8.082013 7.425606 8.554935 7.381391 7.736610 7.650162 7.989112 7.948430 4.878855 4.024773 0.000000 3.850376 3.087925 6.180920 4.746401 2.436225 6.206819 2.763919 2.064014 6.164489 2.234017 4.739829 4.208517 1.091820 2.223540 6.100981 5.234066 5.023247 2.564155 4.019639 4.952575 5.059570 5.106444 5.476292 4.655656 6.202707 5.440748 6.807193 6.475454 2.945740 2.511795 4.744192 0.000000 3.010247 6.055935 4.251199 4.477001 8.167911 9.313559 4.533046 5.945041 8.499785 4.531825 2.174717 3.548633 5.693017 5.411882 1.094256 2.720206 3.958358 7.264439 7.761102 7.502663 8.922281 6.634805 9.941351 6.578247 6.298159 6.188134 5.886493 5.827426 5.268906 5.001337 4.040952 6.660082 0.000000 3.774472 5.659868 2.824392 3.860987 8.500846 10.185511 4.191179 6.457967 9.561655 4.711167 2.160431 2.832019 5.879554 5.183832 1.094033 2.786622 2.970028 7.781872 8.507109 8.517885 9.616672 7.853901 10.436442 7.779932 7.698873 7.553697 7.466546 7.391970 5.984126 5.161323 3.016806 6.773991 1.774269 0.000000 2.938698 5.908039 2.982756 2.914806 8.082448 9.973141 3.897906 6.003159 9.234994 3.939009 2.181414 2.864297 5.371609 5.100115 1.091261 3.476096 2.611914 7.366610 8.144900 8.087514 9.391342 7.238153 10.320375 6.875756 7.196406 6.457725 6.793888 6.411833 5.570000 4.088989 3.599465 6.159100 1.775814 1.770833 0.000000 3.789852 4.128410 4.179383 5.053552 7.203677 8.473427 3.778234 5.328487 8.064312 4.521226 2.167107 2.858613 5.048246 4.087702 2.729780 1.096630 4.038263 6.463735 7.038212 7.179945 7.919554 6.886919 8.596439 7.206908 6.762477 7.398220 6.963175 7.279827 4.836248 5.400474 2.499326 6.057339 3.005506 2.549818 3.757162 0.000000 2.964072 4.581548 5.223887 5.457387 6.692925 7.353397 4.060158 4.591688 6.730982 4.223534 2.183085 3.519101 4.713225 4.277464 2.784021 1.094014 4.756700 5.728206 6.036145 5.881994 6.990865 5.403803 7.913537 5.810752 5.102171 5.929927 5.235382 5.655131 3.835853 5.129486 3.645815 5.801273 2.537316 3.187586 3.766936 1.771939 0.000000 3.037154 2.849542 4.855347 5.030329 5.479961 6.821933 2.928080 3.658912 6.502567 3.465154 2.193254 2.753142 3.570376 2.769781 3.481868 1.092793 4.278686 4.719971 5.306650 5.578950 6.185885 5.470856 6.859235 5.845884 5.583157 6.293015 6.046798 6.387045 3.220761 4.506203 2.641271 4.609480 3.751025 3.773196 4.338492 1.771826 1.771111 0.000000 8.044084 6.120357 11.121644 10.426543 4.005369 2.676870 7.758990 5.106684 3.978558 7.560112 8.683321 8.796401 6.121485 6.481283 10.118269 7.967579 10.213415 4.007694 3.337704 4.238822 2.131386 5.692579 1.094063 6.542073 6.479116 7.903483 7.851236 8.481082 5.395628 8.332896 8.791405 6.221453 10.207734 10.662027 10.715684 8.635035 8.011269 6.964394 0.000000 8.389581 6.831931 11.691003 10.674191 3.692403 2.750693 8.173301 5.268061 4.021022 7.741328 9.327336 9.377363 6.269313 6.966612 10.762758 8.863210 10.666473 3.947760 3.297249 4.235486 2.129227 5.667177 1.095092 6.252478 6.690390 7.643927 8.005608 8.424375 5.714369 8.329501 9.535182 6.119981 10.880737 11.420350 11.213430 9.650557 8.923572 7.901625 1.768413 0.000000 7.230842 5.131217 10.119713 9.225670 2.434470 3.313923 6.642198 4.084451 4.363122 6.407772 7.966434 7.850503 4.876128 5.365310 9.457985 7.524459 9.142229 2.860968 2.801663 4.118946 2.115797 5.449073 1.088696 5.950391 6.511752 7.319154 7.780830 8.134462 4.668885 7.058841 7.932827 4.747089 9.697526 10.037703 9.920990 8.251070 7.746998 6.511404 1.789070 1.774683 0.000000 4.417033 6.250715 8.723263 7.090015 3.844189 4.607546 5.662034 3.022400 3.833247 4.362821 6.185306 6.667813 3.922184 5.392894 7.175045 6.508574 7.518718 3.066237 3.033893 2.723579 4.229605 2.160700 5.450204 1.085069 3.408168 2.151646 3.879258 3.401972 2.994274 4.520864 7.437191 4.053011 7.142106 8.174686 7.218683 7.597429 6.373100 6.135697 6.305543 5.798484 5.471231 0.000000 5.368595 7.188901 9.731082 8.946803 6.150613 3.998335 7.169328 4.773744 2.745405 6.372162 6.450287 7.591943 6.043742 6.775257 7.199487 5.904045 8.829136 4.956699 3.974842 2.693349 4.567745 2.154077 5.980749 3.404155 1.084873 3.877859 2.156806 3.404426 3.949127 7.074707 8.032245 6.786092 6.663713 8.019939 7.739429 6.812070 5.164459 5.661968 6.175893 6.600765 6.494449 4.301900 0.000000 4.324581 7.612838 8.582038 6.850066 6.093714 6.724041 6.311749 4.714841 5.644657 4.887474 6.198694 6.941991 5.228202 6.562267 6.691135 6.846101 7.442119 5.266434 5.314147 4.655320 6.549693 3.407441 7.854979 2.149591 3.878514 1.085537 3.403286 2.157445 4.373564 4.750957 7.894918 5.513187 6.486777 7.780717 6.488953 7.909138 6.558266 6.868083 8.637720 8.240278 7.880386 2.471970 4.963365 0.000000 5.295435 8.406794 9.607179 8.759945 7.764655 6.329395 7.697327 5.996311 4.977007 6.746117 6.466235 7.837632 6.967975 7.744287 6.718622 6.278501 8.766661 6.556654 5.909115 4.644159 6.780459 3.408124 8.239819 3.879896 2.150059 3.403387 1.085622 2.157134 5.081128 7.226900 8.462256 7.752563 5.956377 7.619547 7.064133 7.162270 5.395170 6.453909 8.551727 8.830822 8.630140 4.964878 2.481110 4.302583 0.000000 4.791668 8.592170 9.039847 7.753814 7.744756 7.399205 7.311107 5.974479 6.082162 6.093894 6.339860 7.528395 6.630321 7.652232 6.447002 6.738996 8.094522 6.678917 6.417604 5.368535 7.553701 3.889325 8.996682 3.403320 3.402762 2.156326 2.156505 1.085707 5.253496 6.201790 8.396002 7.230573 5.854178 7.491209 6.399152 7.704447 6.104799 7.015066 9.563227 9.499390 9.193093 4.297364 4.301962 2.486128 2.486460 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1627;1.415,-3.0218,.8143;5.985,-.531,.177;4.6995,-.114,-1.6435;-1.9218,-2.6657,-1.3306;-5.0565,-.9241,.9484;2.554,-1.3093,-.379;-.7125,-.9286,-.4939;-4.6283,.4073,.8198;1.7155,-.397,-1.1528;2.9975,.5773,1.0699;3.6223,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0137,1.7073,1.2722;2.3192,.2328,2.4056;4.8968,-.4341,-.4428;-1.8786,-1.6052,-.6987;-3.097,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2038,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6586;-2.0877,3.8505,.5784;-1.5402,4.0715,-.6875;-.6873,-.1174,.1123;2.0679,-.1856,-2.1596;3.884,-1.4184,1.2139;.3521,-2.0015,-1.8995;3.5389,2.5726,1.7445;4.8216,1.3599,1.923;4.4508,2.0227,.3233;3.0806,-.0477,3.1433;1.7685,1.0923,2.7991;1.6214,-.6021,2.305;-4.6493,-3.5166,1.4764;-5.3361,-3.43,-.1509;-3.604,-3.7626,.0455;-2.2726,1.0783,-2.1289;-3.1228,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0377,4.6254,1.3371;-1.0651,5.0204,-.9169; 0.2726390 0.1133988 0.0914610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2567,-.0075;4.6923,.8418,-1.6827;-1.5175,-2.6053,-1.7608;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0414,.7479,1.1463;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8685,-1.8738,-.4186;3.9095,1.9449,1.5514;2.4762,.0586,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8404,-1.4027,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8544,1.198,.3238;-3.8666,-3.8228,-.0785;-2.396,1.7443,-.8858;-2.8772,2.0004,1.4755;-1.9685,3.0707,-.939;-2.4449,3.3248,1.4181;-1.99,3.8626,.2118;-.5613,-.2444,.1396;2.0715,.5126,-2.1522;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6274,2.1965;4.785,1.5909,2.1038;4.2574,2.4971,.6769;3.3009,-.2539,3.0504;1.8367,.7405,2.9669;1.8895,-.8281,2.1462;-3.9783,-4.3557,.8704;-4.7448,-4.047,-.6931;-2.9769,-4.1708,-.6005;-2.3908,1.1383,-1.7858;-3.229,1.5779,2.4107;-1.6237,3.4863,-1.8807;-2.4617,3.9355,2.3155;-1.654,4.8941,.1682; 0.000000 4.309812 0.000000 4.638740 5.243640 0.000000 3.597575 5.028324 2.267297 0.000000 5.388940 3.982647 8.327508 7.102840 0.000000 7.142245 6.804342 11.075409 10.126955 4.248986 0.000000 2.634607 2.377795 3.561893 2.762454 4.772589 7.734966 0.000000 3.199191 3.258675 6.742772 5.592464 2.275909 4.577183 3.290578 0.000000 6.431010 6.948399 10.674009 9.661665 4.625242 1.404525 7.481175 4.340921 0.000000 1.851568 3.293836 4.473831 3.037377 4.290477 7.110028 1.460856 2.571357 6.691825 0.000000 1.897119 3.940017 3.309091 3.276855 6.362360 8.193735 2.419785 4.298617 7.631818 2.744688 0.000000 2.766847 3.215547 2.382169 2.402588 6.130963 8.697550 1.458103 4.434668 8.336646 2.490922 1.578788 0.000000 2.943048 2.578172 5.641172 4.406042 2.781072 5.944662 2.111067 1.433588 5.772227 1.561890 3.779806 3.463974 0.000000 3.304518 1.214220 4.758600 4.116566 3.715102 6.739973 1.382111 2.569816 6.688913 2.089027 3.270788 2.578020 1.562480 0.000000 2.790890 5.415508 3.177186 3.505601 7.818434 9.449804 3.735903 5.692511 8.750932 3.948452 1.533091 2.600627 5.193109 4.756969 0.000000 2.806438 3.733990 4.357437 4.709754 6.351945 7.606850 3.191713 4.352900 7.128364 3.663760 1.537149 2.560008 4.179812 3.469886 2.515959 0.000000 3.602805 4.516601 1.256073 1.258202 7.229199 10.062037 2.501801 5.631323 9.645166 3.259816 2.630312 1.563571 4.501093 3.815828 2.882112 3.898984 0.000000 4.544161 3.891484 7.984791 6.810863 1.235259 3.643649 4.453895 1.363587 3.730518 3.818784 5.627450 5.682798 2.443544 3.495016 7.041053 5.535067 6.880622 0.000000 5.252052 5.021947 9.098581 8.000471 2.379783 2.218737 5.666340 2.420079 2.275992 4.966747 6.403741 6.744816 3.769562 4.738003 7.733153 6.091328 8.022432 1.486742 0.000000 5.220697 5.959373 9.487277 8.381716 3.720830 2.171062 6.267792 3.112650 1.317484 5.405235 6.519545 7.166583 4.535722 5.555949 7.670803 6.184133 8.420187 2.675326 1.440423 0.000000 6.543694 5.723850 10.209977 9.227175 2.964065 1.344397 6.762615 3.643969 2.248748 6.214965 7.546411 7.840223 4.903192 5.682822 8.908075 7.057850 9.179956 2.525237 1.374050 2.216951 0.000000 4.469095 6.311425 9.013505 7.817018 4.538455 3.579913 6.077720 3.295501 2.404761 5.024855 5.969947 6.819853 4.573576 5.682694 6.914939 5.832572 7.938882 3.397998 2.650953 1.480005 3.675093 0.000000 7.552819 5.876705 10.772804 9.878583 3.135378 2.412264 7.300132 4.473516 3.634804 6.958502 8.373310 8.444175 5.492198 6.066792 9.817870 7.837893 9.786683 3.235520 2.631026 3.696265 1.486244 5.137491 0.000000 4.131767 6.451532 8.673451 7.189824 4.522900 4.597090 5.801292 3.273799 3.562690 4.528626 5.889638 6.618236 4.281321 5.612051 6.763141 6.112872 7.522860 3.532656 3.253424 2.508114 4.449115 1.404131 5.814335 0.000000 4.733700 6.992561 9.268033 8.283365 5.790944 4.267879 6.685538 4.300863 2.945842 5.724443 6.058674 7.168298 5.509215 6.412420 6.787425 5.769071 8.296246 4.593911 3.789030 2.495670 4.639910 1.403886 6.107621 2.423329 0.000000 4.081775 7.234578 8.599223 7.063107 5.752863 5.886591 6.173302 4.258697 4.729125 4.826895 5.902842 6.780887 5.011727 6.280250 6.482410 6.322032 7.485450 4.779664 4.618621 3.785499 5.822773 2.426205 7.201555 1.394559 2.793005 0.000000 4.685727 7.717029 9.193723 8.168250 6.792041 5.634502 7.005976 5.087286 4.285801 5.958255 6.067491 7.314107 6.089767 7.000347 6.503965 5.987267 8.257289 5.607013 5.009198 3.777657 5.969529 2.426677 7.439671 2.794281 1.394350 2.418139 0.000000 4.369272 7.829726 8.863330 7.574157 6.778559 6.324323 6.768344 5.071911 5.023378 5.548255 5.990829 7.127993 5.873102 6.942066 6.346426 6.260969 7.861045 5.686784 5.348668 4.282893 6.469736 2.803618 7.916508 2.420093 2.419040 1.397192 1.396848 0.000000 2.708942 3.653523 6.685452 5.665824 3.177961 4.521008 3.488250 1.012987 4.038156 2.729822 3.870186 4.361969 2.101445 2.978358 5.174481 3.797607 5.620615 2.071272 2.577700 2.814777 3.837889 2.715266 4.876118 2.893526 3.491030 3.759470 4.233454 4.349076 0.000000 2.442741 4.161080 4.574195 2.682780 4.770242 7.807795 2.160945 3.325236 7.352948 1.087481 3.446191 3.056305 2.278106 2.956532 4.375673 4.591234 3.318470 4.441149 5.625358 6.039678 6.901584 5.555602 7.639114 4.804122 6.313738 4.933308 6.407306 5.771253 3.571709 0.000000 3.664888 2.970950 2.505380 3.245195 6.460434 8.958122 2.078014 4.927915 8.714789 3.368518 2.188507 1.092690 4.011128 2.763934 3.128965 2.568121 2.177004 6.074562 7.113276 7.621476 8.082037 7.425631 8.554981 7.381433 7.736616 7.650198 7.989110 7.948442 4.878880 4.024778 0.000000 3.850384 3.087933 6.180946 4.746365 2.436239 6.206817 2.763919 2.064014 6.164485 2.234022 4.739846 4.208517 1.091820 2.223541 6.100993 5.234090 5.023245 2.564159 4.019639 4.952571 5.059568 5.106430 5.476302 4.655639 6.202676 5.440711 6.807144 6.475402 2.945737 2.511776 4.744187 0.000000 3.010235 6.055938 4.251129 4.477090 8.167937 9.313540 4.533038 5.945057 8.499761 4.531811 2.174714 3.548643 5.693023 5.411886 1.094254 2.720206 3.958371 7.264461 7.761117 7.502660 8.922284 6.634813 9.941375 6.578299 6.298132 6.188197 5.886468 5.827449 5.268929 5.001334 4.040973 6.660082 0.000000 3.774477 5.659886 2.824317 3.861055 8.500899 10.185524 4.191190 6.458001 9.561660 4.711174 2.160432 2.832040 5.879579 5.183854 1.094033 2.786626 2.970042 7.781919 8.507155 8.517910 9.616708 7.853931 10.436503 7.779995 7.698873 7.553759 7.466540 7.391996 5.984170 5.161339 3.016841 6.774008 1.774277 0.000000 2.938698 5.908041 2.982684 2.914909 8.082476 9.973126 3.897906 6.003179 9.234972 3.939009 2.181415 2.864310 5.371622 5.100122 1.091261 3.476095 2.611929 7.366631 8.144912 8.087508 9.391345 7.238148 10.320400 6.875790 7.196362 6.457753 6.793832 6.411813 5.570025 4.089001 3.599484 6.159104 1.775812 1.770827 0.000000 3.789861 4.128431 4.179335 5.053581 7.203753 8.473470 3.778243 5.328530 8.064350 4.521233 2.167102 2.858617 5.048275 4.087727 2.729779 1.096630 4.038263 6.463807 7.038295 7.180009 7.919622 6.886997 8.596528 7.207009 6.762537 7.398324 6.963236 7.279911 4.836310 5.400487 2.499335 6.057366 3.005510 2.549821 3.757159 0.000000 2.964080 4.581558 5.223833 5.457442 6.692984 7.353419 4.060155 4.591727 6.731005 4.223533 2.183085 3.519103 4.713248 4.277479 2.784020 1.094014 4.756705 5.728265 6.036211 5.882046 6.990911 5.403881 7.913597 5.810866 5.102229 5.930055 5.235454 5.655238 3.835909 5.129493 3.645816 5.801295 2.537314 3.187588 3.766937 1.771938 0.000000 3.037168 2.849554 4.855316 5.030347 5.480039 6.821977 2.928082 3.658960 6.502610 3.465162 2.193253 2.753136 3.570406 2.769802 3.481869 1.092793 4.278683 4.720049 5.306738 5.579022 6.185952 5.470943 6.859318 5.845993 5.583224 6.293123 6.046865 6.387132 3.220830 4.506214 2.641256 4.609511 3.751023 3.773200 4.338492 1.771826 1.771112 0.000000 8.044093 6.120435 11.121709 10.426552 4.005371 2.676856 7.759021 5.106668 3.978551 7.560114 8.683370 8.796445 6.121489 6.481328 10.118314 7.967652 10.213456 4.007692 3.337717 4.238828 2.131386 5.692591 1.094062 6.542060 6.479155 7.903477 7.851272 8.481096 5.395616 8.332877 8.791457 6.221462 10.207764 10.662095 10.715715 8.635131 8.011330 6.964477 0.000000 8.389584 6.832012 11.691061 10.674190 3.692406 2.750692 8.173330 5.268051 4.021014 7.741329 9.327378 9.377400 6.269322 6.966660 10.762791 8.863276 10.666505 3.947754 3.297242 4.235475 2.129224 5.667160 1.095092 6.252428 6.690394 7.643878 8.005602 8.424346 5.714351 8.329476 9.535229 6.119995 10.880752 11.420404 11.213447 9.650643 8.923626 7.901706 1.768414 0.000000 7.230869 5.131308 10.119796 9.225680 2.434478 3.313924 6.642244 4.084451 4.363127 6.407792 7.966497 7.850559 4.876147 5.365369 9.458044 7.524544 9.142280 2.860974 2.801681 4.118958 2.115801 5.449085 1.088696 5.950374 6.511781 7.319137 7.780851 8.134462 4.668888 7.058836 7.932888 4.747110 9.697569 10.037782 9.921035 8.251173 7.747073 6.511501 1.789070 1.774683 0.000000 4.417106 6.250768 8.723297 7.090074 3.844154 4.607526 5.662067 3.022449 3.833245 4.362849 6.185396 6.667870 3.922215 5.392936 7.175124 6.508684 7.518764 3.066224 3.033853 2.723570 4.229567 2.160701 5.450157 1.085069 3.408168 2.151646 3.879257 3.401971 2.994321 4.520859 7.437248 4.053014 7.142179 8.174769 7.218746 7.597539 6.373220 6.135813 6.305506 5.798413 5.471194 0.000000 5.368521 7.188932 9.731006 8.946791 6.150622 3.998368 7.169285 4.773731 2.745424 6.372087 6.450262 7.591916 6.043712 6.775254 7.199440 5.904066 8.829095 4.956706 3.974861 2.693360 4.567781 2.154076 5.980794 3.404155 1.084873 3.877860 2.156806 3.404427 3.949098 7.074613 8.032237 6.786063 6.663653 8.019915 7.739361 6.812107 5.164481 5.662013 6.175954 6.600794 6.494498 4.301900 0.000000 4.324649 7.612867 8.582030 6.850116 6.093666 6.724034 6.311752 4.714871 5.644667 4.887466 6.198782 6.942031 5.228202 6.562282 6.691218 6.846218 7.442139 5.266412 5.314114 4.655316 6.549666 3.407442 7.854941 2.149591 3.878516 1.085537 3.403286 2.157446 4.373605 4.750909 7.894964 5.513149 6.486870 7.780800 6.489012 7.909252 6.558409 6.868198 8.637699 8.240212 7.880354 2.471969 4.963367 0.000000 5.295350 8.406805 9.607058 8.759919 7.764641 6.329424 7.697261 5.996296 4.977032 6.746019 6.466204 7.837588 6.967929 7.744265 6.718564 6.278529 8.766592 6.556647 5.909118 4.644167 6.780481 3.408122 8.239848 3.879895 2.150060 3.403386 1.085622 2.157132 5.081110 7.226775 8.462237 7.752506 5.956318 7.619510 7.064042 7.162311 5.395217 6.453957 8.551777 8.830830 8.630171 4.964877 2.481112 4.302582 0.000000 4.791649 8.592183 9.039758 7.753819 7.744721 7.399216 7.311063 5.974484 6.082181 6.093826 6.339886 7.528385 6.630289 7.652221 6.447014 6.739073 8.094482 6.678899 6.417588 5.368536 7.553698 3.889324 8.996677 3.403321 3.402761 2.156327 2.156504 1.085707 5.253508 6.201685 8.396011 7.230515 5.854205 7.491230 6.399126 7.704529 6.104908 7.015150 9.563242 9.499359 9.193092 4.297365 4.301961 2.486132 2.486454 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1627;1.415,-3.0218,.8142;5.985,-.5309,.177;4.6995,-.1141,-1.6436;-1.9218,-2.6657,-1.3306;-5.0565,-.9241,.9485;2.5539,-1.3093,-.379;-.7125,-.9286,-.4939;-4.6283,.4074,.8198;1.7154,-.397,-1.1527;2.9976,.5773,1.0699;3.6223,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3193,.2328,2.4056;4.8968,-.4341,-.4428;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1498,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2038,.4476;-2.2119,1.8478,-1.3663;-2.6985,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0876,3.8505,.5784;-1.5402,4.0715,-.6876;-.6874,-.1174,.1123;2.0678,-.1855,-2.1596;3.884,-1.4185,1.2138;.3521,-2.0015,-1.8995;3.5389,2.5726,1.7445;4.8217,1.3599,1.923;4.4508,2.0228,.3233;3.0807,-.0478,3.1433;1.7686,1.0922,2.7992;1.6215,-.6022,2.3051;-4.6494,-3.5166,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0783,-2.1289;-3.1228,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0376,4.6254,1.337;-1.0651,5.0204,-.917; 0.2726384 0.1133984 0.0914610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3819,.0824;1.9324,-2.9137,.2048;6.1037,.2565,-.0076;4.6923,.842,-1.6826;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9167,-.6163;-4.5002,-.4141,1.0132;1.7966,.0617,-1.2016;3.0414,.7479,1.1464;3.7993,-.2958,.2358;.7709,-1.1158,-1.2323;1.8685,-1.8738,-.4187;3.9096,1.9448,1.5515;2.4762,.0585,2.3986;4.9848,.3229,-.5744;-1.5841,-1.6935,-.9302;-2.8404,-1.4026,-.1902;-3.365,-.1899,.3832;-3.7642,-2.3588,.1568;-2.8544,1.198,.3237;-3.8665,-3.8228,-.0784;-2.3961,1.7443,-.8858;-2.8772,2.0005,1.4754;-1.9686,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2117;-.5613,-.2445,.1396;2.0716,.5127,-2.1521;4.1866,-1.0965,.8704;.6215,-1.5369,-2.2285;3.348,2.6273,2.1967;4.785,1.5907,2.1039;4.2574,2.497,.677;3.3009,-.254,3.0504;1.8367,.7404,2.9669;1.8895,-.8282,2.1461;-3.9775,-4.3558,.8706;-4.745,-4.0471,-.6924;-2.977,-4.1707,-.6009;-2.3909,1.1383,-1.7859;-3.229,1.5779,2.4106;-1.6238,3.4863,-1.8808;-2.4617,3.9355,2.3154;-1.654,4.8941,.1681; 0.000000 4.309814 0.000000 4.638797 5.243581 0.000000 3.597461 5.028392 2.267296 0.000000 5.388941 3.982573 8.327442 7.102884 0.000000 7.142230 6.804264 11.075361 10.126921 4.249006 0.000000 2.634611 2.377795 3.561853 2.762490 4.772570 7.734936 0.000000 3.199178 3.258690 6.742760 5.592445 2.275910 4.577191 3.290583 0.000000 6.431019 6.948363 10.674020 9.661622 4.625239 1.404522 7.481171 4.340922 0.000000 1.851572 3.293838 4.473817 3.037348 4.290489 7.110039 1.460856 2.571357 6.691845 0.000000 1.897117 3.940020 3.309164 3.276761 6.362333 8.193672 2.419788 4.298612 7.631801 2.744688 0.000000 2.766847 3.215550 2.382169 2.402584 6.130936 8.697495 1.458103 4.434668 8.336631 2.490919 1.578788 0.000000 2.943041 2.578176 5.641139 4.406059 2.781072 5.944665 2.111069 1.433588 5.772229 1.561889 3.779801 3.463973 0.000000 3.304517 1.214219 4.758551 4.116618 3.715058 6.739926 1.382112 2.569825 6.688894 2.089029 3.270788 2.578020 1.562484 0.000000 2.790897 5.415507 3.177307 3.505453 7.818417 9.449750 3.735902 5.692508 8.750929 3.948453 1.533090 2.600618 5.193105 4.756966 0.000000 2.806436 3.733997 4.357502 4.709687 6.351895 7.606746 3.191717 4.352899 7.128324 3.663763 1.537149 2.560010 4.179809 3.469886 2.515958 0.000000 3.602793 4.516601 1.256071 1.258204 7.229180 10.061993 2.501794 5.631311 9.645153 3.259799 2.630307 1.563568 4.501083 3.815825 2.882098 3.898983 0.000000 4.544161 3.891418 7.984748 6.810872 1.235257 3.643660 4.453877 1.363588 3.730520 3.818798 5.627422 5.682770 2.443542 3.494974 7.041036 5.535015 6.880601 0.000000 5.252048 5.021859 9.098538 8.000455 2.379791 2.218736 5.666311 2.420075 2.275992 4.966762 6.403691 6.744770 3.769559 4.737948 7.733118 6.091239 8.022398 1.486745 0.000000 5.220713 5.959339 9.487295 8.381680 3.720819 2.171061 6.267792 3.112643 1.317484 5.405257 6.519539 7.166576 4.535721 5.555930 7.670813 6.184107 8.420181 2.675323 1.440426 0.000000 6.543672 5.723739 10.209898 9.227158 2.964096 1.344399 6.762571 3.643977 2.248747 6.214973 7.546331 7.840151 4.903192 5.682754 8.908005 7.057720 9.179901 2.525250 1.374048 2.216951 0.000000 4.469135 6.311421 9.013577 7.816965 4.538429 3.579911 6.077739 3.295475 2.404761 5.024880 5.969984 6.819878 4.573567 5.682694 6.914996 5.832603 7.938901 3.397986 2.650957 1.480004 3.675095 0.000000 7.552759 5.876511 10.772639 9.878560 3.135440 2.412269 7.300039 4.473516 3.634805 6.958487 8.373161 8.444037 5.492183 6.066670 9.817729 7.837673 9.786575 3.235534 2.631021 3.696265 1.486243 5.137491 0.000000 4.131870 6.451548 8.673576 7.189819 4.522872 4.597099 5.801348 3.273773 3.562687 4.528688 5.889735 6.618312 4.281326 5.612075 6.763268 6.112958 7.522931 3.532654 3.253452 2.508119 4.449137 1.404130 5.814370 0.000000 4.733700 6.992559 9.268101 8.283253 5.790916 4.267866 6.685536 4.300828 2.945845 5.724437 6.058685 7.168301 5.509189 6.412411 6.787453 5.769089 8.296236 4.593890 3.789016 2.495665 4.639893 1.403886 6.107591 2.423329 0.000000 4.081893 7.234607 8.599393 7.063080 5.752829 5.886596 6.173367 4.258660 4.729122 4.826951 5.902970 6.780985 5.011721 6.280281 6.482579 6.322154 7.485539 4.779655 4.618642 3.785502 5.822790 2.426205 7.201584 1.394558 2.793003 0.000000 4.685743 7.717046 9.193837 8.168121 6.792010 5.634493 7.005989 5.087245 4.285803 5.958251 6.067536 7.314136 6.089740 7.000351 6.504035 5.987331 8.257299 5.606993 5.009190 3.777655 5.969518 2.426678 7.439650 2.794282 1.394351 2.418139 0.000000 4.369342 7.829756 8.863494 7.574066 6.778525 6.324322 6.768386 5.071868 5.023378 5.548276 5.990930 7.128066 5.873082 6.942087 6.346568 6.261082 7.861103 5.686768 5.348675 4.282894 6.469740 2.803619 7.916512 2.420094 2.419039 1.397193 1.396848 0.000000 2.708952 3.653465 6.685443 5.665783 3.177952 4.520990 3.488231 1.012987 4.038167 2.729842 3.870156 4.361938 2.101441 2.978316 5.174466 3.797549 5.620591 2.071265 2.577684 2.814798 3.837857 2.715317 4.876049 2.893627 3.491044 3.759563 4.233482 4.349138 0.000000 2.442741 4.161084 4.574167 2.682747 4.770286 7.807838 2.160945 3.325238 7.352986 1.087480 3.446185 3.056299 2.278113 2.956537 4.375666 4.591232 3.318446 4.441191 5.625407 6.039716 6.901633 5.555630 7.639158 4.804186 6.313727 4.933354 6.407286 5.771255 3.571749 0.000000 3.664890 2.970964 2.505347 3.245223 6.460399 8.958052 2.078020 4.927927 8.714768 3.368521 2.188507 1.092690 4.011137 2.763944 3.128949 2.568125 2.177003 6.074527 7.113214 7.621465 8.081942 7.425659 8.554804 7.381508 7.736628 7.650298 7.989152 7.948526 4.878841 4.024776 0.000000 3.850379 3.087929 6.180891 4.746411 2.436264 6.206848 2.763917 2.064013 6.164498 2.234020 4.739841 4.208515 1.091820 2.223539 6.100990 5.234086 5.023234 2.564180 4.019664 4.952577 5.059607 5.106412 5.476353 4.655621 6.202644 5.440675 6.807103 6.475357 2.945748 2.511785 4.744193 0.000000 3.010267 6.055939 4.251251 4.476943 8.167937 9.313497 4.533048 5.945070 8.499774 4.531835 2.174714 3.548638 5.693036 5.411891 1.094254 2.720190 3.958362 7.264462 7.761099 7.502691 8.922227 6.634900 9.941243 6.578465 6.298188 6.188417 5.886578 5.827643 5.268935 5.001354 4.040951 6.660098 0.000000 3.774482 5.659877 2.824421 3.860914 8.500867 10.185459 4.191175 6.457998 9.561656 4.711164 2.160433 2.832018 5.879568 5.183842 1.094033 2.786639 2.970009 7.781890 8.507107 8.517918 9.616621 7.853993 10.436330 7.780120 7.698916 7.553930 7.466630 7.392151 5.984147 5.161317 3.016810 6.773994 1.774272 0.000000 2.938689 5.908048 2.982838 2.914747 8.082467 9.973080 3.897912 6.003165 9.234962 3.939005 2.181414 2.864318 5.371616 5.100124 1.091261 3.476094 2.611935 7.366619 8.144885 8.087511 9.391292 7.238184 10.320293 6.875896 7.196359 6.457894 6.793858 6.411911 5.570013 4.088990 3.599488 6.159100 1.775812 1.770831 0.000000 3.789861 4.128430 4.179405 5.053529 7.203690 8.473344 3.778243 5.328528 8.064300 4.521234 2.167104 2.858618 5.048269 4.087722 2.729779 1.096631 4.038267 6.463744 7.038190 7.179974 7.919468 6.887026 8.596267 7.207095 6.762559 7.398453 6.963311 7.280035 4.836246 5.400483 2.499333 6.057359 3.005484 2.549838 3.757167 0.000000 2.964080 4.581568 5.223915 5.457346 6.692944 7.353318 4.060162 4.591730 6.730971 4.223540 2.183084 3.519104 4.713248 4.277483 2.784020 1.094014 4.756700 5.728222 6.036130 5.882027 6.990787 5.403924 7.913385 5.810966 5.102260 5.930195 5.235536 5.655372 3.835863 5.129494 3.645818 5.801295 2.537300 3.187608 3.766927 1.771938 0.000000 3.037160 2.849564 4.855352 5.030313 5.479974 6.821857 2.928087 3.658957 6.502554 3.465162 2.193252 2.753141 3.570401 2.769803 3.481867 1.092793 4.278685 4.719979 5.306627 5.578976 6.185803 5.470953 6.859076 5.846047 5.583228 6.293208 6.046908 6.387211 3.220750 4.506212 2.641270 4.609504 3.751011 3.773209 4.338490 1.771826 1.771111 0.000000 8.043569 6.119617 11.120920 10.425974 4.005105 2.677105 7.758358 5.106266 3.978683 7.559609 8.682660 8.795707 6.120998 6.480629 10.117620 7.966856 10.212754 4.007373 3.337540 4.238777 2.131390 5.692495 1.094065 6.541974 6.479029 7.903370 7.851132 8.480966 5.395142 8.332457 8.790642 6.221073 10.207110 10.661334 10.715069 8.634260 8.010592 6.963646 0.000000 8.389837 6.832103 11.691251 10.674611 3.692948 2.750438 8.173615 5.268384 4.020877 7.741724 9.327495 9.377592 6.269718 6.966888 10.762909 8.863220 10.666782 3.948134 3.297437 4.235537 2.129225 5.667279 1.095089 6.252717 6.690387 7.644165 8.005647 8.424521 5.714548 8.329989 9.535339 6.120536 10.880836 11.420471 11.213652 9.650521 8.923526 7.901619 1.768411 0.000000 7.230933 5.131399 10.119827 9.225765 2.434387 3.313940 6.642310 4.084515 4.363128 6.407842 7.966587 7.850639 4.876191 5.365441 9.458135 7.524656 9.142341 2.860954 2.801648 4.118943 2.115792 5.449061 1.088695 5.950289 6.511810 7.319058 7.780867 8.134430 4.668935 7.058874 7.932993 4.747119 9.697675 10.037880 9.921107 8.251288 7.747195 6.511614 1.789057 1.774703 0.000000 4.417234 6.250783 8.723423 7.090124 3.844130 4.607542 5.662143 3.022437 3.833241 4.362942 6.185508 6.667964 3.922240 5.392970 7.175266 6.508773 7.518860 3.066236 3.033900 2.723578 4.229606 2.160700 5.450221 1.085069 3.408167 2.151645 3.879258 3.401972 2.994443 4.520967 7.437335 4.053015 7.142358 8.174904 7.218879 7.597626 6.373321 6.135869 6.305453 5.798822 5.471056 0.000000 5.368486 7.188919 9.731039 8.946656 6.150598 3.998346 7.169263 4.773701 2.745429 6.372064 6.450232 7.591888 6.043683 6.775232 7.199419 5.904041 8.829054 4.956683 3.974832 2.693352 4.567748 2.154076 5.980739 3.404155 1.084873 3.877859 2.156806 3.404426 3.949082 7.074588 8.032219 6.786036 6.663648 8.019911 7.739313 6.812085 5.164462 5.661982 6.175823 6.600656 6.494573 4.301900 0.000000 4.324804 7.612908 8.582239 6.850132 6.093633 6.724045 6.311841 4.714837 5.644663 4.887546 6.198947 6.942163 5.228206 6.562328 6.691434 6.846369 7.442269 5.266409 5.314144 4.655321 6.549693 3.407441 7.854989 2.149591 3.878514 1.085537 3.403285 2.157446 4.373713 4.750982 7.895094 5.513115 6.487140 7.781014 6.489207 7.909413 6.558575 6.868305 8.637602 8.240585 7.880243 2.471969 4.963365 0.000000 5.295340 8.406824 9.607169 8.759758 7.764609 6.329409 7.697263 5.996255 4.977034 6.745999 6.466231 7.837604 6.967895 7.744265 6.718612 6.278584 8.766585 6.556623 5.909103 4.644162 6.780461 3.408123 8.239810 3.879896 2.150060 3.403386 1.085622 2.157133 5.081122 7.226736 8.462269 7.752460 5.956399 7.619587 7.064040 7.162381 5.395288 6.453995 8.551624 8.830805 8.630214 4.964878 2.481110 4.302583 0.000000 4.791722 8.592221 9.039952 7.753714 7.744684 7.399216 7.311108 5.974437 6.082181 6.093842 6.340004 7.528470 6.630264 7.652245 6.447181 6.739207 8.094550 6.678882 6.417594 5.368537 7.553702 3.889325 8.996682 3.403321 3.402761 2.156327 2.156504 1.085707 5.253567 6.201675 8.396108 7.230462 5.854435 7.491416 6.399246 7.704681 6.105065 7.015246 9.563103 9.499547 9.193057 4.297364 4.301961 2.486130 2.486457 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.415,-3.0219,.814;5.985,-.531,.177;4.6995,-.1138,-1.6435;-1.9218,-2.6656,-1.3308;-5.0565,-.9242,.9485;2.554,-1.3092,-.3791;-.7125,-.9286,-.494;-4.6283,.4073,.8198;1.7155,-.3969,-1.1528;2.9976,.5773,1.07;3.6223,-.7175,.4175;.5387,-1.4124,-.9994;1.5063,-2.1287,-.0034;4.0137,1.7072,1.2723;2.3192,.2326,2.4056;4.8968,-.4341,-.4428;-1.8786,-1.6052,-.6988;-3.097,-1.0104,-.0888;-3.4612,.3505,.2111;-4.1497,-1.7487,.3959;-2.764,1.6195,-.0956;-4.4473,-3.2039,.4477;-2.212,1.8478,-1.3663;-2.6986,2.6324,.8743;-1.6057,3.0692,-1.6587;-2.0877,3.8504,.5784;-1.5403,4.0715,-.6875;-.6873,-.1175,.1123;2.0679,-.1854,-2.1596;3.884,-1.4185,1.2138;.3521,-2.0013,-1.8996;3.5389,2.5725,1.7447;4.8217,1.3598,1.9231;4.4507,2.0228,.3235;3.0807,-.048,3.1433;1.7685,1.0921,2.7992;1.6214,-.6023,2.305;-4.6485,-3.5168,1.4766;-5.3364,-3.43,-.1502;-3.6041,-3.7626,.045;-2.2728,1.0783,-2.1289;-3.1228,2.4555,1.857;-1.1892,3.239,-2.6466;-2.0377,4.6254,1.3371;-1.0652,5.0204,-.9169; 0.2726364 0.1133987 0.0914614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2568,-.0075;4.6923,.8418,-1.6828;-1.5175,-2.6053,-1.7608;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1463;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9449,1.5515;2.4762,.0586,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8404,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8544,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8772,2.0004,1.4754;-1.9685,3.0707,-.939;-2.445,3.3249,1.418;-1.99,3.8626,.2118;-.5613,-.2445,.1396;2.0715,.5126,-2.1522;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6274,2.1966;4.785,1.5909,2.1039;4.2574,2.4971,.6769;3.3009,-.2539,3.0504;1.8367,.7404,2.9669;1.8896,-.8281,2.1461;-3.9783,-4.3557,.8704;-4.7448,-4.047,-.6931;-2.9769,-4.1708,-.6006;-2.3908,1.1382,-1.7858;-3.229,1.5779,2.4107;-1.6237,3.4863,-1.8807;-2.4617,3.9355,2.3155;-1.654,4.8941,.1681; 0.000000 4.309824 0.000000 4.638682 5.243687 0.000000 3.597601 5.028283 2.267295 0.000000 5.388943 3.982687 8.327539 7.102790 0.000000 7.142244 6.804361 11.075403 10.126935 4.248993 0.000000 2.634604 2.377794 3.561913 2.762427 4.772596 7.734960 0.000000 3.199200 3.258692 6.742774 5.592446 2.275908 4.577174 3.290580 0.000000 6.431017 6.948426 10.673995 9.661662 4.625245 1.404522 7.481176 4.340920 0.000000 1.851564 3.293841 4.473817 3.037359 4.290473 7.110019 1.460855 2.571359 6.691823 0.000000 1.897127 3.940015 3.309042 3.276905 6.362370 8.193731 2.419782 4.298623 7.631824 2.744689 0.000000 2.766847 3.215548 2.382168 2.402589 6.130974 8.697552 1.458100 4.434673 8.336656 2.490918 1.578790 0.000000 2.943050 2.578176 5.641183 4.406010 2.781072 5.944652 2.111066 1.433585 5.772223 1.561893 3.779804 3.463973 0.000000 3.304526 1.214220 4.758630 4.116529 3.715124 6.739978 1.382109 2.569826 6.688927 2.089031 3.270786 2.578019 1.562483 0.000000 2.790894 5.415505 3.177108 3.505702 7.818441 9.449790 3.735907 5.692514 8.750928 3.948460 1.533090 2.600634 5.193111 4.756969 0.000000 2.806441 3.733970 4.357418 4.709792 6.351941 7.606831 3.191695 4.352884 7.128358 3.663745 1.537148 2.560012 4.179786 3.469863 2.515959 0.000000 3.602789 4.516606 1.256071 1.258201 7.229198 10.062029 2.501802 5.631320 9.645164 3.259803 2.630315 1.563573 4.501087 3.815829 2.882130 3.898996 0.000000 4.544168 3.891518 7.984807 6.810832 1.235258 3.643649 4.453900 1.363587 3.730521 3.818782 5.627460 5.682809 2.443542 3.495035 7.041059 5.535061 6.880622 0.000000 5.252061 5.021985 9.098589 8.000453 2.379785 2.218736 5.666346 2.420079 2.275992 4.966746 6.403753 6.744830 3.769560 4.738024 7.733158 6.091328 8.022433 1.486744 0.000000 5.220708 5.959409 9.487268 8.381715 3.720832 2.171061 6.267800 3.112655 1.317484 5.405236 6.519560 7.166599 4.535724 5.555970 7.670808 6.184138 8.420188 2.675331 1.440424 0.000000 6.543696 5.723875 10.209987 9.227148 2.964070 1.344399 6.762613 3.643960 2.248748 6.214958 7.546413 7.840230 4.903183 5.682831 8.908069 7.057837 9.179953 2.525235 1.374050 2.216951 0.000000 4.469114 6.311466 9.013484 7.817034 4.538450 3.579911 6.077733 3.295514 2.404763 5.024861 5.969974 6.819875 4.573583 5.682721 6.914956 5.832594 7.938886 3.398000 2.650951 1.480004 3.675092 0.000000 7.552821 5.876729 10.772832 9.878546 3.135386 2.412265 7.300130 4.473506 3.634804 6.958495 8.373311 8.444182 5.492187 6.066800 9.817865 7.837878 9.786683 3.235518 2.631027 3.696266 1.486243 5.137490 0.000000 4.131778 6.451556 8.673410 7.189824 4.522877 4.597093 5.801291 3.273805 3.562699 4.528622 5.889656 6.618242 4.281320 5.612064 6.763155 6.112884 7.522845 3.532645 3.253413 2.508115 4.449110 1.404131 5.814327 0.000000 4.733731 6.992617 9.268017 8.283409 5.790950 4.267873 6.685565 4.300882 2.945836 5.724459 6.058719 7.168338 5.509231 6.412461 6.787455 5.769119 8.296267 4.593922 3.789035 2.495668 4.639913 1.403886 6.107626 2.423329 0.000000 4.081789 7.234602 8.599166 7.063121 5.752840 5.886593 6.173304 4.258705 4.729133 4.826893 5.902867 6.780896 5.011729 6.280264 6.482433 6.322055 7.485435 4.779654 4.618612 3.785499 5.822768 2.426205 7.201547 1.394558 2.793005 0.000000 4.685762 7.717084 9.193693 8.168307 6.792042 5.634498 7.006005 5.087307 4.285799 5.958273 6.067542 7.314150 6.089785 7.000388 6.504006 5.987328 8.257310 5.607022 5.009201 3.777657 5.969531 2.426677 7.439675 2.794282 1.394351 2.418139 0.000000 4.369298 7.829766 8.863279 7.574201 6.778547 6.324323 6.768361 5.071926 5.023382 5.548263 5.990870 7.128020 5.873113 6.942094 6.346462 6.261015 7.861048 5.686783 5.348665 4.282893 6.469735 2.803618 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708968 3.653516 6.685439 5.665834 3.177958 4.520987 3.488247 1.012987 4.038152 2.729835 3.870189 4.361971 2.101443 2.978353 5.174484 3.797578 5.620616 2.071270 2.577696 2.814786 3.837868 2.715302 4.876092 2.893571 3.491068 3.759521 4.233500 4.349128 0.000000 2.442739 4.161078 4.574176 2.682753 4.770223 7.807782 2.160942 3.325233 7.352941 1.087481 3.446198 3.056300 2.278106 2.956530 4.375694 4.591225 3.318453 4.441136 5.625347 6.039672 6.901570 5.555600 7.639098 4.804111 6.313746 4.933299 6.407316 5.771255 3.571728 0.000000 3.664893 2.970956 2.505403 3.245182 6.460461 8.958138 2.078014 4.927929 8.714813 3.368518 2.188506 1.092690 4.011132 2.763937 3.128962 2.568130 2.177008 6.074587 7.113306 7.621507 8.082058 7.425668 8.555004 7.381451 7.736673 7.650217 7.989168 7.948481 4.878884 4.024773 0.000000 3.850381 3.087932 6.180957 4.746305 2.436235 6.206815 2.763910 2.064014 6.164487 2.234017 4.739839 4.208506 1.091820 2.223537 6.100993 5.234062 5.023228 2.564157 4.019639 4.952576 5.059564 5.106435 5.476296 4.655634 6.202688 5.440706 6.807156 6.475405 2.945742 2.511765 4.744181 0.000000 3.010236 6.055927 4.251050 4.477193 8.167933 9.313512 4.533035 5.945050 8.499743 4.531813 2.174710 3.548647 5.693016 5.411878 1.094254 2.720199 3.958385 7.264455 7.761110 7.502653 8.922265 6.634821 9.941356 6.578310 6.298154 6.188222 5.886507 5.827488 5.268922 5.001351 4.040968 6.660075 0.000000 3.774482 5.659880 2.824255 3.861156 8.500910 10.185511 4.191196 6.458004 9.561657 4.711183 2.160431 2.832051 5.879581 5.183853 1.094033 2.786629 2.970074 7.781928 8.507163 8.517917 9.616705 7.853951 10.436500 7.780010 7.698909 7.553783 7.466586 7.392035 5.984169 5.161359 3.016838 6.774007 1.774277 0.000000 2.938703 5.908052 2.982588 2.915037 8.082493 9.973121 3.897925 6.003196 9.234973 3.939031 2.181418 2.864323 5.371642 5.100138 1.091261 3.476097 2.611947 7.366647 8.144924 8.087517 9.391349 7.238164 10.320407 6.875804 7.196385 6.457772 6.793860 6.411838 5.570044 4.089038 3.599485 6.159121 1.775811 1.770826 0.000000 3.789865 4.128427 4.179343 5.053636 7.203765 8.473452 3.778244 5.328524 8.064344 4.521232 2.167101 2.858639 5.048265 4.087723 2.729770 1.096631 4.038298 6.463813 7.038302 7.180015 7.919615 6.887017 8.596522 7.207020 6.762579 7.398344 6.963288 7.279950 4.836285 5.400492 2.499363 6.057355 3.005487 2.549817 3.757155 0.000000 2.964069 4.581523 5.223808 5.457491 6.692947 7.353363 4.060127 4.591680 6.730965 4.223501 2.183085 3.519105 4.713198 4.277440 2.784031 1.094014 4.756718 5.728226 6.036175 5.882016 6.990861 5.403874 7.913547 5.810854 5.102254 5.930063 5.235500 5.655273 3.835849 5.129472 3.645825 5.801246 2.537321 3.187609 3.766945 1.771937 0.000000 3.037183 2.849519 4.855300 5.030349 5.480041 6.821980 2.928049 3.658951 6.502631 3.465143 2.193252 2.753126 3.570376 2.769766 3.481868 1.092793 4.278678 4.720054 5.306757 5.579051 6.185957 5.470992 6.859316 5.846023 5.583304 6.293164 6.046952 6.387199 3.220809 4.506198 2.641249 4.609477 3.751021 3.773197 4.338494 1.771825 1.771111 0.000000 8.044084 6.120436 11.121724 10.426504 4.005372 2.676861 7.759002 5.106644 3.978555 7.560093 8.683355 8.796436 6.121461 6.481316 10.118293 7.967621 10.213444 4.007682 3.337717 4.238830 2.131387 5.692593 1.094062 6.542053 6.479166 7.903471 7.851281 8.481098 5.395572 8.332848 8.791464 6.221440 10.207729 10.662075 10.715705 8.635108 8.011266 6.964459 0.000000 8.389593 6.832045 11.691098 10.674160 3.692424 2.750690 8.173339 5.268052 4.021008 7.741334 9.327387 9.377416 6.269325 6.966679 10.762793 8.863265 10.666514 3.947761 3.297243 4.235473 2.129223 5.667156 1.095092 6.252423 6.690390 7.643872 8.005597 8.424341 5.714338 8.329473 9.535258 6.120007 10.880739 11.420408 11.213462 9.650641 8.923578 7.901707 1.768414 0.000000 7.230877 5.131341 10.119841 9.225640 2.434485 3.313926 6.642250 4.084444 4.363128 6.407789 7.966508 7.850574 4.876140 5.365385 9.458050 7.524539 9.142288 2.860973 2.801683 4.118961 2.115801 5.449086 1.088696 5.950362 6.511793 7.319126 7.780860 8.134461 4.668867 7.058822 7.932921 4.747103 9.697561 10.037791 9.921051 8.251183 7.747034 6.511505 1.789069 1.774683 0.000000 4.417109 6.250780 8.723256 7.090051 3.844118 4.607531 5.662057 3.022448 3.833258 4.362837 6.185403 6.667865 3.922207 5.392939 7.175131 6.508681 7.518739 3.066203 3.033837 2.723571 4.229559 2.160701 5.450144 1.085069 3.408168 2.151645 3.879257 3.401971 2.994360 4.520840 7.437253 4.053003 7.142184 8.174776 7.218759 7.597539 6.373194 6.135824 6.305494 5.798407 5.471172 0.000000 5.368556 7.189001 9.731006 8.946844 6.150639 3.998359 7.169322 4.773754 2.745409 6.372109 6.450313 7.591968 6.043733 6.775304 7.199474 5.904124 8.829129 4.956725 3.974872 2.693359 4.567788 2.154076 5.980806 3.404155 1.084873 3.877860 2.156806 3.404427 3.949127 7.074628 8.032309 6.786082 6.663674 8.019955 7.739386 6.812158 5.164512 5.662106 6.175973 6.600792 6.494520 4.301900 0.000000 4.324654 7.612880 8.581958 6.850117 6.093633 6.724038 6.311744 4.714874 5.644677 4.887456 6.198798 6.942028 5.228198 6.562287 6.691237 6.846232 7.442109 5.266396 5.314101 4.655316 6.549659 3.407441 7.854930 2.149591 3.878515 1.085537 3.403286 2.157446 4.373655 4.750892 7.894969 5.513138 6.486896 7.780819 6.489028 7.909265 6.558412 6.868226 8.637690 8.240206 7.880335 2.471968 4.963366 0.000000 5.295390 8.406869 9.607035 8.759995 7.764647 6.329419 7.697299 5.996320 4.977027 6.746043 6.466267 7.837643 6.967952 7.744314 6.718615 6.278607 8.766626 6.556659 5.909124 4.644166 6.780485 3.408122 8.239855 3.879896 2.150060 3.403386 1.085622 2.157132 5.081155 7.226793 8.462308 7.752522 5.956367 7.619569 7.064076 7.162378 5.395286 6.454060 8.551791 8.830826 8.630186 4.964877 2.481112 4.302582 0.000000 4.791675 8.592221 9.039696 7.753872 7.744707 7.399217 7.311079 5.974498 6.082185 6.093835 6.339929 7.528412 6.630300 7.652247 6.447055 6.739124 8.094484 6.678898 6.417584 5.368536 7.553696 3.889325 8.996675 3.403321 3.402761 2.156328 2.156503 1.085707 5.253559 6.201688 8.396048 7.230517 5.854254 7.491275 6.399153 7.704572 6.104955 7.015219 9.563244 9.499353 9.193090 4.297365 4.301961 2.486132 2.486454 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1627;1.415,-3.0219,.8142;5.985,-.5308,.177;4.6995,-.1142,-1.6436;-1.9218,-2.6657,-1.3307;-5.0565,-.9241,.9485;2.5539,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.397,-1.1527;2.9976,.5773,1.0699;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7072,1.2722;2.3193,.2327,2.4056;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2038,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5784;-1.5402,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.884,-1.4185,1.2138;.3521,-2.0015,-1.8995;3.5389,2.5726,1.7445;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0807,-.0478,3.1433;1.7686,1.0922,2.7992;1.6215,-.6022,2.305;-4.6494,-3.5166,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0783,-2.1289;-3.1228,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0377,4.6254,1.337;-1.0651,5.0204,-.917; 0.2726375 0.1133981 0.0914609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8418,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309825 0.000000 4.638661 5.243707 0.000000 3.597628 5.028265 2.267295 0.000000 5.388949 3.982727 8.327566 7.102778 0.000000 7.142227 6.804392 11.075407 10.126927 4.249001 0.000000 2.634602 2.377793 3.561922 2.762417 4.772613 7.734961 0.000000 3.199206 3.258697 6.742779 5.592446 2.275910 4.577165 3.290582 0.000000 6.431008 6.948468 10.674001 9.661659 4.625243 1.404521 7.481183 4.340918 0.000000 1.851562 3.293841 4.473813 3.037358 4.290477 7.110007 1.460854 2.571360 6.691811 0.000000 1.897130 3.940020 3.309017 3.276930 6.362395 8.193738 2.419782 4.298637 7.631847 2.744691 0.000000 2.766846 3.215551 2.382166 2.402591 6.130996 8.697560 1.458099 4.434681 8.336674 2.490916 1.578790 0.000000 2.943052 2.578178 5.641189 4.406000 2.781080 5.944649 2.111066 1.433585 5.772221 1.561895 3.779811 3.463975 0.000000 3.304526 1.214221 4.758644 4.116513 3.715152 6.739992 1.382108 2.569830 6.688948 2.089031 3.270791 2.578020 1.562484 0.000000 2.790893 5.415513 3.177076 3.505748 7.818461 9.449788 3.735910 5.692525 8.750940 3.948461 1.533090 2.600640 5.193117 4.756975 0.000000 2.806443 3.733977 4.357399 4.709811 6.351978 7.606854 3.191693 4.352902 7.128407 3.663747 1.537148 2.560013 4.179795 3.469868 2.515958 0.000000 3.602789 4.516607 1.256072 1.258200 7.229209 10.062029 2.501803 5.631324 9.645169 3.259800 2.630317 1.563573 4.501086 3.815829 2.882140 3.898997 0.000000 4.544171 3.891548 7.984823 6.810825 1.235257 3.643650 4.453910 1.363588 3.730520 3.818782 5.627482 5.682826 2.443545 3.495054 7.041075 5.535095 6.880629 0.000000 5.252058 5.022020 9.098601 8.000449 2.379786 2.218736 5.666355 2.420077 2.275991 4.966741 6.403774 6.744848 3.769561 4.738044 7.733171 6.091366 8.022440 1.486745 0.000000 5.220708 5.959456 9.487277 8.381715 3.720825 2.171061 6.267811 3.112660 1.317485 5.405228 6.519592 7.166623 4.535725 5.555997 7.670830 6.184198 8.420197 2.675331 1.440424 0.000000 6.543681 5.723897 10.209992 9.227137 2.964082 1.344400 6.762612 3.643948 2.248747 6.214947 7.546417 7.840235 4.903179 5.682841 8.908065 7.057851 9.179952 2.525235 1.374049 2.216952 0.000000 4.469130 6.311521 9.013496 7.817039 4.538430 3.579912 6.077750 3.295528 2.404766 5.024852 5.970029 6.819912 4.573584 5.682754 6.915001 5.832689 7.938901 3.397996 2.650949 1.480004 3.675091 0.000000 7.552798 5.876729 10.772833 9.878527 3.135409 2.412267 7.300121 4.473485 3.634803 6.958483 8.373298 8.444173 5.492179 6.066795 9.817846 7.837865 9.786674 3.235517 2.631025 3.696266 1.486243 5.137488 0.000000 4.131796 6.451569 8.673391 7.189802 4.522820 4.597099 5.801278 3.273803 3.562712 4.528592 5.889696 6.618251 4.281293 5.612062 6.763192 6.112959 7.522831 3.532615 3.253400 2.508115 4.449104 1.404131 5.814318 0.000000 4.733756 6.992712 9.268055 8.283439 5.790950 4.267871 6.685609 4.300910 2.945831 5.724465 6.058804 7.168408 5.509251 6.412525 6.787525 5.769258 8.296310 4.593934 3.789042 2.495668 4.639917 1.403886 6.107632 2.423329 0.000000 4.081818 7.234619 8.599142 7.063098 5.752782 5.886599 6.173291 4.258707 4.729146 4.826860 5.902921 6.780909 5.011700 6.280263 6.482487 6.322150 7.485419 4.779626 4.618600 3.785499 5.822763 2.426206 7.201538 1.394558 2.793004 0.000000 4.685798 7.717176 9.193729 8.168339 6.792032 5.634498 7.006049 5.087334 4.285798 5.958276 6.067643 7.314224 6.089800 7.000450 6.504096 5.987487 8.257354 5.607028 5.009205 3.777657 5.969534 2.426678 7.439678 2.794281 1.394350 2.418139 0.000000 4.369335 7.829821 8.863284 7.574207 6.778512 6.324327 6.768377 5.071941 5.023389 5.548248 5.990953 7.128066 5.873106 6.942125 6.346543 6.261150 7.861063 5.686772 5.348661 4.282893 6.469734 2.803619 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685442 5.665847 3.177959 4.520967 3.488251 1.012986 4.038147 2.729838 3.870207 4.361982 2.101443 2.978357 5.174498 3.797599 5.620624 2.071269 2.577690 2.814794 3.837845 2.715339 4.876057 2.893606 3.491115 3.759564 4.233554 4.349179 0.000000 2.442739 4.161076 4.574168 2.682745 4.770217 7.807763 2.160940 3.325233 7.352916 1.087481 3.446197 3.056294 2.278106 2.956528 4.375692 4.591225 3.318444 4.441128 5.625333 6.039648 6.901556 5.555567 7.639088 4.804054 6.313721 4.933229 6.407282 5.771200 3.571730 0.000000 3.664894 2.970962 2.505408 3.245176 6.460494 8.958161 2.078014 4.927941 8.714849 3.368518 2.188506 1.092690 4.011137 2.763942 3.128967 2.568130 2.177007 6.074613 7.113336 7.621549 8.082074 7.425725 8.555002 7.381473 7.736771 7.650246 7.989271 7.948550 4.878898 4.024769 0.000000 3.850382 3.087932 6.180964 4.746281 2.436236 6.206813 2.763910 2.064012 6.164479 2.234019 4.739845 4.208505 1.091821 2.223538 6.100997 5.234070 5.023222 2.564153 4.019635 4.952566 5.059563 5.106414 5.476300 4.655580 6.202685 5.440645 6.807143 6.475367 2.945742 2.511763 4.744183 0.000000 3.010243 6.055927 4.251017 4.477250 8.167950 9.313502 4.533037 5.945061 8.499753 4.531819 2.174708 3.548651 5.693023 5.411880 1.094254 2.720186 3.958398 7.264470 7.761120 7.502676 8.922255 6.634876 9.941328 6.578372 6.298231 6.188312 5.886618 5.827604 5.268936 5.001359 4.040966 6.660081 0.000000 3.774483 5.659894 2.824208 3.861182 8.500939 10.185528 4.191198 6.458021 9.561691 4.711182 2.160433 2.832055 5.879588 5.183862 1.094033 2.786640 2.970072 7.781953 8.507191 8.517958 9.616716 7.854015 10.436494 7.780056 7.699007 7.553844 7.466703 7.392131 5.984191 5.161351 3.016844 6.774010 1.774276 0.000000 2.938694 5.908068 2.982577 2.915107 8.082505 9.973101 3.897939 6.003200 9.234959 3.939034 2.181421 2.864343 5.371648 5.100150 1.091261 3.476097 2.611978 7.366652 8.144920 8.087513 9.391334 7.238171 10.320385 6.875804 7.196405 6.457778 6.793889 6.411859 5.570049 4.089038 3.599506 6.159126 1.775809 1.770825 0.000000 3.789868 4.128433 4.179325 5.053653 7.203805 8.473483 3.778243 5.328542 8.064402 4.521233 2.167101 2.858640 5.048273 4.087727 2.729772 1.096631 4.038300 6.463849 7.038345 7.180083 7.919635 6.887119 8.596512 7.207097 6.762732 7.398441 6.963462 7.280093 4.836305 5.400490 2.499364 6.057361 3.005474 2.549833 3.757162 0.000000 2.964072 4.581530 5.223782 5.457516 6.692983 7.353384 4.060125 4.591700 6.731016 4.223503 2.183084 3.519105 4.713208 4.277445 2.784026 1.094014 4.756719 5.728260 6.036213 5.882081 6.990873 5.403983 7.913530 5.810952 5.102409 5.930187 5.235686 5.655439 3.835872 5.129472 3.645825 5.801255 2.537303 3.187618 3.766935 1.771938 0.000000 3.037183 2.849526 4.855291 5.030358 5.480084 6.822009 2.928047 3.658969 6.502686 3.465144 2.193252 2.753126 3.570385 2.769771 3.481867 1.092793 4.278679 4.720093 5.306801 5.579119 6.185976 5.471091 6.859305 5.846095 5.583447 6.293251 6.047107 6.387324 3.220828 4.506197 2.641251 4.609486 3.751009 3.773208 4.338496 1.771825 1.771111 0.000000 8.043997 6.120364 11.121652 10.426419 4.005363 2.676892 7.758924 5.106569 3.978573 7.560018 8.683270 8.796355 6.121393 6.481242 10.118203 7.967533 10.213365 4.007644 3.337699 4.238828 2.131388 5.692586 1.094063 6.542035 6.479170 7.903453 7.851281 8.481088 5.395481 8.332781 8.791386 6.221390 10.207629 10.661996 10.715615 8.635021 8.011177 6.964372 0.000000 8.389613 6.832075 11.691139 10.674192 3.692492 2.750663 8.173375 5.268077 4.020991 7.741372 9.327408 9.377446 6.269367 6.966714 10.762809 8.863275 10.666549 3.947800 3.297262 4.235478 2.129223 5.667164 1.095091 6.252444 6.690388 7.643892 8.005599 8.424352 5.714341 8.329521 9.535289 6.120069 10.880742 11.420432 11.213480 9.650649 8.923581 7.901718 1.768414 0.000000 7.230869 5.131368 10.119868 9.225629 2.434495 3.313930 6.642258 4.084429 4.363128 6.407786 7.966520 7.850588 4.876137 5.365399 9.458058 7.524559 9.142298 2.860968 2.801679 4.118959 2.115801 5.449080 1.088696 5.950331 6.511809 7.319097 7.780870 8.134451 4.668845 7.058815 7.932946 4.747103 9.697560 10.037813 9.921054 8.251208 7.747050 6.511528 1.789067 1.774685 0.000000 4.417120 6.250757 8.723217 7.090007 3.844034 4.607540 5.662020 3.022429 3.833276 4.362795 6.185421 6.667847 3.922158 5.392906 7.175150 6.508724 7.518703 3.066152 3.033815 2.723572 4.229550 2.160701 5.450129 1.085069 3.408168 2.151644 3.879257 3.401971 2.994381 4.520777 7.437243 4.052926 7.142230 8.174798 7.218750 7.597581 6.373261 6.135863 6.305468 5.798439 5.471120 0.000000 5.368576 7.189121 9.731064 8.946889 6.150660 3.998352 7.169382 4.773787 2.745392 6.372126 6.450403 7.592053 6.043766 6.775388 7.199546 5.904272 8.829189 4.956751 3.974887 2.693358 4.567796 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404427 3.949168 7.074614 8.032427 6.786096 6.663742 8.020063 7.739409 6.812326 5.164668 5.662263 6.175988 6.600781 6.494555 4.301900 0.000000 4.324682 7.612868 8.581908 6.850069 6.093556 6.724046 6.311707 4.714866 5.644694 4.887408 6.198837 6.942018 5.228152 6.562260 6.691281 6.846308 7.442069 5.266356 5.314085 4.655316 6.549652 3.407442 7.854917 2.149591 3.878515 1.085537 3.403286 2.157446 4.373691 4.750805 7.894970 5.513055 6.486986 7.780863 6.489028 7.909341 6.558521 6.868291 8.637665 8.240233 7.880292 2.471967 4.963366 0.000000 5.295429 8.406982 9.607090 8.760044 7.764648 6.329417 7.697358 5.996353 4.977021 6.746054 6.466383 7.837737 6.967976 7.744392 6.718722 6.278789 8.766688 6.556673 5.909131 4.644165 6.780490 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157132 5.081209 7.226765 8.462436 7.752519 5.956493 7.619710 7.064115 7.162583 5.395495 6.454237 8.551797 8.830822 8.630207 4.964877 2.481111 4.302582 0.000000 4.791715 8.592274 9.039697 7.753876 7.744668 7.399221 7.311093 5.974513 6.082193 6.093817 6.340018 7.528458 6.630291 7.652275 6.447146 6.739265 8.094497 6.678885 6.417580 5.368536 7.553695 3.889325 8.996672 3.403321 3.402761 2.156328 2.156504 1.085707 5.253610 6.201628 8.396118 7.230474 5.854390 7.491381 6.399179 7.704724 6.105130 7.015347 9.563233 9.499366 9.193078 4.297364 4.301960 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2038,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7446;4.8217,1.3598,1.923;4.4507,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1508;-3.604,-3.7626,.0453;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726365 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.445,3.3249,1.418;-1.99,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309826 0.000000 4.638651 5.243719 0.000000 3.597635 5.028261 2.267295 0.000000 5.388947 3.982741 8.327570 7.102761 0.000000 7.142244 6.804386 11.075414 10.126932 4.249000 0.000000 2.634602 2.377793 3.561926 2.762414 4.772612 7.734964 0.000000 3.199210 3.258696 6.742780 5.592444 2.275909 4.577167 3.290582 0.000000 6.431025 6.948459 10.674006 9.661672 4.625242 1.404520 7.481187 4.340920 0.000000 1.851563 3.293841 4.473810 3.037355 4.290469 7.110013 1.460854 2.571362 6.691820 0.000000 1.897130 3.940020 3.309008 3.276941 6.362399 8.193753 2.419780 4.298639 7.631859 2.744691 0.000000 2.766846 3.215555 2.382165 2.402592 6.130999 8.697569 1.458099 4.434683 8.336682 2.490915 1.578790 0.000000 2.943052 2.578177 5.641190 4.405993 2.781076 5.944648 2.111065 1.433585 5.772223 1.561894 3.779811 3.463975 0.000000 3.304527 1.214221 4.758651 4.116508 3.715158 6.739990 1.382108 2.569830 6.688946 2.089031 3.270790 2.578022 1.562484 0.000000 2.790893 5.415513 3.177060 3.505767 7.818463 9.449805 3.735911 5.692528 8.750954 3.948462 1.533089 2.600639 5.193116 4.756975 0.000000 2.806443 3.733973 4.357393 4.709818 6.351987 7.606870 3.191689 4.352903 7.128415 3.663745 1.537148 2.560012 4.179792 3.469864 2.515957 0.000000 3.602786 4.516611 1.256072 1.258200 7.229205 10.062036 2.501803 5.631324 9.645177 3.259797 2.630317 1.563573 4.501084 3.815830 2.882141 3.898998 0.000000 4.544174 3.891552 7.984825 6.810817 1.235257 3.643650 4.453910 1.363587 3.730521 3.818780 5.627486 5.682830 2.443543 3.495057 7.041079 5.535102 6.880628 0.000000 5.252067 5.022017 9.098604 8.000449 2.379786 2.218736 5.666356 2.420078 2.275991 4.966744 6.403782 6.744853 3.769561 4.738043 7.733179 6.091374 8.022443 1.486745 0.000000 5.220720 5.959447 9.487279 8.381725 3.720825 2.171061 6.267814 3.112662 1.317485 5.405236 6.519598 7.166628 4.535728 5.555995 7.670838 6.184199 8.420202 2.675331 1.440424 0.000000 6.543694 5.723895 10.209999 9.227136 2.964081 1.344400 6.762614 3.643949 2.248747 6.214950 7.546431 7.840243 4.903177 5.682840 8.908081 7.057868 9.179956 2.525235 1.374049 2.216952 0.000000 4.469139 6.311511 9.013493 7.817057 4.538433 3.579912 6.077755 3.295531 2.404765 5.024866 5.970028 6.819914 4.573592 5.682752 6.915001 5.832676 7.938907 3.397998 2.650950 1.480003 3.675092 0.000000 7.552810 5.876732 10.772842 9.878518 3.135407 2.412267 7.300121 4.473485 3.634803 6.958481 8.373314 8.444183 5.492174 6.066795 9.817864 7.837889 9.786677 3.235516 2.631025 3.696266 1.486243 5.137488 0.000000 4.131778 6.451557 8.673372 7.189805 4.522822 4.597101 5.801272 3.273798 3.562714 4.528593 5.889673 6.618237 4.281295 5.612054 6.763167 6.112925 7.522821 3.532614 3.253400 2.508115 4.449106 1.404131 5.814319 0.000000 4.733786 6.992705 9.268066 8.283479 5.790956 4.267867 6.685626 4.300922 2.945826 5.724494 6.058818 7.168423 5.509267 6.412531 6.787544 5.769255 8.296332 4.593940 3.789045 2.495668 4.639917 1.403886 6.107631 2.423329 0.000000 4.081798 7.234608 8.599121 7.063112 5.752786 5.886600 6.173288 4.258706 4.729146 4.826866 5.902892 6.780894 5.011708 6.280258 6.482454 6.322107 7.485411 4.779627 4.618601 3.785499 5.822764 2.426206 7.201540 1.394558 2.793004 0.000000 4.685826 7.717169 9.193738 8.168388 6.792039 5.634495 7.006067 5.087346 4.285794 5.958308 6.067652 7.314238 6.089820 7.000456 6.504109 5.987473 8.257378 5.607034 5.009207 3.777656 5.969534 2.426678 7.439678 2.794281 1.394350 2.418139 0.000000 4.369339 7.829812 8.863277 7.574244 6.778518 6.324326 6.768387 5.071948 5.023387 5.548271 5.990941 7.128066 5.873122 6.942127 6.346529 6.261116 7.861073 5.686777 5.348663 4.282893 6.469734 2.803619 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708988 3.653510 6.685442 5.665854 3.177958 4.520971 3.488251 1.012986 4.038151 2.729845 3.870210 4.361984 2.101444 2.978352 5.174502 3.797595 5.620627 2.071269 2.577691 2.814797 3.837847 2.715341 4.876058 2.893597 3.491127 3.759558 4.233565 4.349182 0.000000 2.442739 4.161077 4.574161 2.682737 4.770204 7.807769 2.160940 3.325235 7.352929 1.087481 3.446196 3.056291 2.278106 2.956529 4.375692 4.591223 3.318437 4.441124 5.625336 6.039661 6.901556 5.555589 7.639082 4.804066 6.313760 4.933252 6.407329 5.771241 3.571741 0.000000 3.664895 2.970970 2.505409 3.245173 6.460506 8.958174 2.078014 4.927946 8.714858 3.368519 2.188506 1.092690 4.011139 2.763946 3.128964 2.568132 2.177006 6.074622 7.113345 7.621555 8.082088 7.425725 8.555019 7.381459 7.736781 7.650229 7.989277 7.948544 4.878901 4.024766 0.000000 3.850382 3.087931 6.180967 4.746271 2.436222 6.206807 2.763909 2.064011 6.164480 2.234018 4.739843 4.208504 1.091820 2.223537 6.100996 5.234067 5.023219 2.564146 4.019631 4.952569 5.059554 5.106428 5.476283 4.655595 6.202705 5.440668 6.807170 6.475396 2.945743 2.511764 4.744184 0.000000 3.010242 6.055925 4.251001 4.477269 8.167951 9.313522 4.533036 5.945062 8.499768 4.531818 2.174707 3.548650 5.693021 5.411878 1.094254 2.720185 3.958399 7.264473 7.761128 7.502683 8.922271 6.634873 9.941347 6.578339 6.298247 6.188268 5.886623 5.827578 5.268939 5.001359 4.040965 6.660079 0.000000 3.774482 5.659893 2.824196 3.861201 8.500943 10.185543 4.191198 6.458023 9.561702 4.711182 2.160432 2.832054 5.879587 5.183861 1.094032 2.786638 2.970076 7.781958 8.507198 8.517963 9.616731 7.854011 10.436511 7.780029 7.699019 7.553810 7.466708 7.392113 5.984193 5.161351 3.016841 6.774010 1.774276 0.000000 2.938696 5.908072 2.982557 2.915130 8.082506 9.973121 3.897943 6.003206 9.234978 3.939038 2.181422 2.864343 5.371651 5.100154 1.091261 3.476098 2.611979 7.366658 8.144932 8.087526 9.391350 7.238181 10.320401 6.875790 7.196435 6.457759 6.793918 6.411863 5.570060 4.089042 3.599503 6.159130 1.775809 1.770824 0.000000 3.789868 4.128430 4.179322 5.053661 7.203817 8.473498 3.778239 5.328543 8.064408 4.521232 2.167101 2.858640 5.048270 4.087724 2.729770 1.096631 4.038302 6.463857 7.038352 7.180082 7.919653 6.887104 8.596538 7.207063 6.762724 7.398397 6.963443 7.280056 4.836301 5.400488 2.499364 6.057358 3.005473 2.549830 3.757161 0.000000 2.964072 4.581525 5.223774 5.457526 6.692993 7.353404 4.060121 4.591700 6.731026 4.223501 2.183084 3.519105 4.713204 4.277441 2.784025 1.094014 4.756719 5.728266 6.036222 5.882082 6.990893 5.403966 7.913557 5.810912 5.102402 5.930133 5.235662 5.655392 3.835868 5.129471 3.645826 5.801251 2.537302 3.187616 3.766935 1.771938 0.000000 3.037184 2.849521 4.855289 5.030361 5.480097 6.822022 2.928042 3.658970 6.502691 3.465142 2.193252 2.753126 3.570382 2.769766 3.481866 1.092793 4.278679 4.720101 5.306808 5.579117 6.185992 5.471076 6.859329 5.846065 5.583439 6.293213 6.047090 6.387293 3.220821 4.506195 2.641254 4.609482 3.751008 3.773206 4.338497 1.771825 1.771111 0.000000 8.044008 6.120352 11.121656 10.426406 4.005355 2.676897 7.758915 5.106563 3.978575 7.560011 8.683283 8.796358 6.121380 6.481231 10.118219 7.967555 10.213361 4.007638 3.337695 4.238827 2.131388 5.692585 1.094063 6.542034 6.479168 7.903451 7.851279 8.481087 5.395477 8.332770 8.791396 6.221364 10.207650 10.662012 10.715629 8.635044 8.011205 6.964391 0.000000 8.389626 6.832085 11.691153 10.674187 3.692498 2.750659 8.173381 5.268082 4.020988 7.741375 9.327425 9.377459 6.269369 6.966722 10.762826 8.863299 10.666555 3.947806 3.297265 4.235479 2.129223 5.667166 1.095091 6.252452 6.690387 7.643900 8.005599 8.424356 5.714346 8.329520 9.535309 6.120061 10.880760 11.420450 11.213496 9.650675 8.923606 7.901742 1.768414 0.000000 7.230880 5.131380 10.119881 9.225616 2.434490 3.313930 6.642260 4.084429 4.363127 6.407782 7.966538 7.850600 4.876131 5.365404 9.458076 7.524588 9.142301 2.860966 2.801678 4.118959 2.115801 5.449080 1.088696 5.950329 6.511811 7.319096 7.780872 8.134452 4.668848 7.058804 7.932969 4.747081 9.697581 10.037834 9.921069 8.251241 7.747083 6.511559 1.789066 1.774685 0.000000 4.417086 6.250743 8.723187 7.089990 3.844031 4.607545 5.662003 3.022415 3.833280 4.362779 6.185387 6.667823 3.922150 5.392892 7.175114 6.508686 7.518678 3.066145 3.033814 2.723573 4.229553 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994362 4.520769 7.437221 4.052932 7.142187 8.174761 7.218720 7.597543 6.373218 6.135829 6.305468 5.798450 5.471117 0.000000 5.368619 7.189116 9.731085 8.946935 6.150666 3.998346 7.169404 4.773802 2.745385 6.372159 6.450433 7.592078 6.043785 6.775396 7.199581 5.904285 8.829220 4.956758 3.974889 2.693357 4.567795 2.154076 5.980816 3.404155 1.084873 3.877859 2.156806 3.404426 3.949185 7.074656 8.032447 6.786115 6.663778 8.020091 7.739455 6.812334 5.164682 5.662268 6.175985 6.600775 6.494558 4.301900 0.000000 4.324642 7.612856 8.581874 6.850070 6.093559 6.724048 6.311698 4.714861 5.644695 4.887404 6.198794 6.941992 5.228155 6.562252 6.691231 6.846254 7.442048 5.266355 5.314086 4.655317 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373680 4.750818 7.894944 5.513079 6.486922 7.780812 6.488989 7.909286 6.558456 6.868246 8.637664 8.240243 7.880291 2.471967 4.963366 0.000000 5.295469 8.406977 9.607108 8.760106 7.764656 6.329412 7.697382 5.996367 4.977016 6.746094 6.466403 7.837760 6.968000 7.744402 6.718748 6.278782 8.766723 6.556681 5.909134 4.644165 6.780489 3.408123 8.239861 3.879895 2.150060 3.403386 1.085622 2.157133 5.081224 7.226820 8.462449 7.752549 5.956514 7.619727 7.064159 7.162570 5.395480 6.454225 8.551794 8.830820 8.630210 4.964877 2.481111 4.302582 0.000000 4.791717 8.592266 9.039688 7.753920 7.744676 7.399220 7.311104 5.974520 6.082191 6.093842 6.340002 7.528457 6.630308 7.652279 6.447127 6.739226 8.094508 6.678890 6.417582 5.368536 7.553696 3.889325 8.996673 3.403321 3.402761 2.156327 2.156504 1.085707 5.253613 6.201672 8.396109 7.230506 5.854356 7.491356 6.399180 7.704681 6.105076 7.015311 9.563231 9.499370 9.193080 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7072,1.2723;2.3193,.2327,2.4056;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2038,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1508;-3.604,-3.7626,.0453;-2.2726,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726367 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638652 5.243719 0.000000 3.597636 5.028261 2.267295 0.000000 5.388948 3.982730 8.327569 7.102766 0.000000 7.142230 6.804392 11.075409 10.126926 4.249001 0.000000 2.634602 2.377793 3.561925 2.762415 4.772612 7.734961 0.000000 3.199207 3.258697 6.742778 5.592442 2.275910 4.577165 3.290581 0.000000 6.431013 6.948472 10.674004 9.661664 4.625241 1.404520 7.481186 4.340920 0.000000 1.851563 3.293842 4.473809 3.037354 4.290474 7.110008 1.460854 2.571360 6.691814 0.000000 1.897130 3.940024 3.309009 3.276941 6.362396 8.193743 2.419780 4.298637 7.631855 2.744691 0.000000 2.766846 3.215557 2.382165 2.402593 6.130998 8.697564 1.458099 4.434682 8.336681 2.490915 1.578790 0.000000 2.943053 2.578178 5.641190 4.405992 2.781079 5.944649 2.111065 1.433585 5.772223 1.561894 3.779811 3.463975 0.000000 3.304527 1.214221 4.758651 4.116508 3.715153 6.739992 1.382108 2.569830 6.688952 2.089031 3.270792 2.578023 1.562484 0.000000 2.790893 5.415517 3.177063 3.505768 7.818461 9.449791 3.735911 5.692525 8.750947 3.948462 1.533089 2.600640 5.193117 4.756976 0.000000 2.806443 3.733978 4.357394 4.709818 6.351980 7.606860 3.191689 4.352901 7.128417 3.663745 1.537148 2.560012 4.179794 3.469866 2.515956 0.000000 3.602786 4.516612 1.256072 1.258201 7.229206 10.062030 2.501803 5.631322 9.645173 3.259796 2.630317 1.563573 4.501084 3.815830 2.882143 3.898998 0.000000 4.544171 3.891549 7.984823 6.810818 1.235257 3.643650 4.453909 1.363587 3.730520 3.818780 5.627483 5.682827 2.443544 3.495055 7.041075 5.535097 6.880627 0.000000 5.252059 5.022020 9.098601 8.000445 2.379786 2.218736 5.666354 2.420077 2.275991 4.966741 6.403776 6.744850 3.769561 4.738044 7.733172 6.091369 8.022439 1.486745 0.000000 5.220712 5.959459 9.487279 8.381718 3.720824 2.171061 6.267814 3.112663 1.317485 5.405231 6.519598 7.166629 4.535727 5.556000 7.670835 6.184206 8.420199 2.675331 1.440424 0.000000 6.543682 5.723896 10.209993 9.227132 2.964082 1.344400 6.762611 3.643947 2.248747 6.214946 7.546419 7.840236 4.903178 5.682839 8.908067 7.057854 9.179950 2.525235 1.374048 2.216952 0.000000 4.469137 6.311527 9.013496 7.817047 4.538429 3.579912 6.077755 3.295532 2.404765 5.024858 5.970037 6.819919 4.573588 5.682759 6.915008 5.832699 7.938905 3.397996 2.650949 1.480003 3.675091 0.000000 7.552796 5.876724 10.772833 9.878516 3.135408 2.412268 7.300116 4.473482 3.634803 6.958478 8.373297 8.444172 5.492174 6.066790 9.817845 7.837865 9.786670 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131791 6.451565 8.673377 7.189798 4.522814 4.597101 5.801273 3.273799 3.562715 4.528588 5.889691 6.618245 4.281288 5.612057 6.763186 6.112955 7.522822 3.532610 3.253399 2.508115 4.449105 1.404131 5.814317 0.000000 4.733775 6.992728 9.268067 8.283462 5.790953 4.267868 6.685626 4.300921 2.945827 5.724481 6.058825 7.168428 5.509263 6.412541 6.787545 5.769282 8.296327 4.593939 3.789044 2.495668 4.639916 1.403886 6.107631 2.423329 0.000000 4.081814 7.234617 8.599127 7.063099 5.752776 5.886601 6.173287 4.258705 4.729148 4.826857 5.902916 6.780904 5.011698 6.280260 6.482481 6.322147 7.485411 4.779622 4.618600 3.785499 5.822763 2.426206 7.201538 1.394558 2.793004 0.000000 4.685818 7.717192 9.193740 8.168367 6.792034 5.634496 7.006066 5.087344 4.285795 5.958293 6.067665 7.314244 6.089813 7.000465 6.504118 5.987510 8.257372 5.607032 5.009206 3.777656 5.969534 2.426678 7.439678 2.794281 1.394350 2.418139 0.000000 4.369344 7.829829 8.863280 7.574224 6.778511 6.324326 6.768385 5.071946 5.023389 5.548257 5.990963 7.128074 5.873112 6.942132 6.346552 6.261159 7.861069 5.686772 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708979 3.653518 6.685439 5.665848 3.177959 4.520968 3.488249 1.012986 4.038152 2.729839 3.870207 4.361982 2.101443 2.978355 5.174498 3.797597 5.620623 2.071269 2.577690 2.814799 3.837844 2.715347 4.876053 2.893606 3.491130 3.759566 4.233568 4.349187 0.000000 2.442739 4.161076 4.574159 2.682735 4.770215 7.807765 2.160940 3.325234 7.352920 1.087480 3.446195 3.056289 2.278106 2.956529 4.375691 4.591222 3.318435 4.441128 5.625334 6.039652 6.901556 5.555573 7.639086 4.804051 6.313736 4.933228 6.407299 5.771210 3.571734 0.000000 3.664895 2.970973 2.505408 3.245173 6.460502 8.958172 2.078015 4.927946 8.714862 3.368519 2.188506 1.092690 4.011141 2.763948 3.128965 2.568132 2.177005 6.074620 7.113344 7.621560 8.082082 7.425737 8.555007 7.381471 7.736795 7.650244 7.989294 7.948561 4.878902 4.024765 0.000000 3.850383 3.087931 6.180967 4.746271 2.436231 6.206810 2.763910 2.064011 6.164478 2.234019 4.739845 4.208506 1.091821 2.223538 6.100998 5.234069 5.023219 2.564150 4.019633 4.952565 5.059560 5.106416 5.476293 4.655575 6.202694 5.440643 6.807153 6.475372 2.945742 2.511765 4.744187 0.000000 3.010242 6.055929 4.251005 4.477271 8.167949 9.313504 4.533037 5.945059 8.499758 4.531819 2.174707 3.548650 5.693021 5.411880 1.094254 2.720184 3.958401 7.264468 7.761119 7.502679 8.922254 6.634882 9.941324 6.578365 6.298250 6.188306 5.886639 5.827612 5.268934 5.001358 4.040964 6.660081 0.000000 3.774483 5.659898 2.824199 3.861201 8.500941 10.185532 4.191199 6.458021 9.561699 4.711182 2.160433 2.832055 5.879589 5.183864 1.094032 2.786639 2.970078 7.781954 8.507192 8.517964 9.616718 7.854022 10.436493 7.780050 7.699028 7.553839 7.466725 7.392140 5.984190 5.161349 3.016842 6.774012 1.774276 0.000000 2.938696 5.908076 2.982563 2.915134 8.082508 9.973106 3.897944 6.003203 9.234967 3.939039 2.181422 2.864345 5.371652 5.100156 1.091261 3.476097 2.611983 7.366655 8.144924 8.087519 9.391337 7.238178 10.320386 6.875800 7.196424 6.457774 6.793910 6.411868 5.570053 4.089041 3.599505 6.159131 1.775809 1.770824 0.000000 3.789868 4.128434 4.179322 5.053661 7.203808 8.473490 3.778238 5.328541 8.064413 4.521231 2.167101 2.858639 5.048271 4.087725 2.729770 1.096631 4.038302 6.463851 7.038348 7.180091 7.919639 6.887128 8.596513 7.207093 6.762755 7.398438 6.963485 7.280103 4.836303 5.400487 2.499363 6.057359 3.005472 2.549831 3.757161 0.000000 2.964072 4.581531 5.223775 5.457526 6.692986 7.353391 4.060121 4.591700 6.731028 4.223502 2.183084 3.519104 4.713207 4.277443 2.784023 1.094014 4.756720 5.728262 6.036217 5.882090 6.990877 5.403993 7.913531 5.810950 5.102433 5.930185 5.235710 5.655448 3.835871 5.129471 3.645826 5.801254 2.537299 3.187615 3.766933 1.771938 0.000000 3.037183 2.849527 4.855290 5.030362 5.480087 6.822015 2.928042 3.658969 6.502696 3.465142 2.193252 2.753126 3.570383 2.769769 3.481866 1.092793 4.278680 4.720095 5.306804 5.579127 6.185979 5.471100 6.859305 5.846092 5.583469 6.293248 6.047128 6.387333 3.220826 4.506195 2.641255 4.609484 3.751007 3.773207 4.338497 1.771825 1.771111 0.000000 8.044017 6.120388 11.121682 10.426435 4.005381 2.676883 7.758945 5.106586 3.978568 7.560037 8.683294 8.796382 6.121412 6.481265 10.118226 7.967559 10.213388 4.007659 3.337706 4.238831 2.131388 5.692591 1.094062 6.542039 6.479174 7.903458 7.851286 8.481094 5.395495 8.332799 8.791421 6.221405 10.207648 10.662021 10.715639 8.635049 8.011201 6.964398 0.000000 8.389598 6.832054 11.691123 10.674160 3.692464 2.750677 8.173352 5.268058 4.020998 7.741349 9.327396 9.377429 6.269343 6.966692 10.762797 8.863269 10.666526 3.947780 3.297252 4.235476 2.129223 5.667159 1.095091 6.252435 6.690388 7.643883 8.005597 8.424347 5.714327 8.329497 9.535279 6.120037 10.880731 11.420421 11.213468 9.650644 8.923578 7.901711 1.768414 0.000000 7.230858 5.131344 10.119856 9.225609 2.434503 3.313930 6.642242 4.084420 4.363127 6.407776 7.966503 7.850573 4.876128 5.365381 9.458041 7.524539 9.142282 2.860966 2.801678 4.118959 2.115801 5.449079 1.088696 5.950333 6.511806 7.319099 7.780867 8.134451 4.668832 7.058810 7.932934 4.747096 9.697542 10.037795 9.921043 8.251186 7.747031 6.511507 1.789067 1.774684 0.000000 4.417105 6.250744 8.723194 7.089989 3.844022 4.607545 5.662004 3.022418 3.833280 4.362779 6.185406 6.667831 3.922144 5.392892 7.175136 6.508712 7.518682 3.066142 3.033814 2.723573 4.229552 2.160701 5.450128 1.085069 3.408167 2.151644 3.879257 3.401971 2.994373 4.520763 7.437231 4.052912 7.142215 8.174783 7.218737 7.597568 6.373251 6.135851 6.305473 5.798426 5.471126 0.000000 5.368600 7.189143 9.731084 8.946918 6.150666 3.998347 7.169404 4.773801 2.745386 6.372146 6.450433 7.592081 6.043783 6.775409 7.199574 5.904305 8.829214 4.956758 3.974889 2.693358 4.567795 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949186 7.074633 8.032460 6.786108 6.663768 8.020092 7.739436 6.812360 5.164702 5.662294 6.175992 6.600784 6.494550 4.301900 0.000000 4.324668 7.612860 8.581882 6.850059 6.093548 6.724049 6.311696 4.714860 5.644697 4.887397 6.198823 6.942003 5.228144 6.562251 6.691266 6.846296 7.442050 5.266350 5.314084 4.655317 6.549653 3.407442 7.854917 2.149591 3.878514 1.085537 3.403286 2.157446 4.373688 4.750796 7.894958 5.513049 6.486971 7.780848 6.489014 7.909328 6.558511 6.868281 8.637670 8.240221 7.880296 2.471967 4.963366 0.000000 5.295455 8.407004 9.607108 8.760082 7.764652 6.329413 7.697381 5.996365 4.977017 6.746077 6.466414 7.837765 6.967993 7.744413 6.718753 6.278821 8.766715 6.556679 5.909133 4.644165 6.780489 3.408123 8.239861 3.879895 2.150060 3.403386 1.085622 2.157133 5.081226 7.226787 8.462467 7.752532 5.956524 7.619743 7.064145 7.162616 5.395528 6.454265 8.551802 8.830822 8.630203 4.964877 2.481111 4.302582 0.000000 4.791724 8.592282 9.039692 7.753896 7.744667 7.399221 7.311101 5.974518 6.082193 6.093826 6.340027 7.528466 6.630297 7.652283 6.447154 6.739274 8.094503 6.678885 6.417581 5.368536 7.553695 3.889326 8.996671 3.403321 3.402761 2.156327 2.156504 1.085707 5.253618 6.201638 8.396127 7.230480 5.854398 7.491389 6.399188 7.704733 6.105139 7.015355 9.563238 9.499360 9.193078 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7446;4.8217,1.3598,1.923;4.4507,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638646 5.243725 0.000000 3.597640 5.028259 2.267295 0.000000 5.388948 3.982743 8.327572 7.102757 0.000000 7.142248 6.804388 11.075418 10.126934 4.248999 0.000000 2.634602 2.377793 3.561927 2.762413 4.772613 7.734966 0.000000 3.199211 3.258696 6.742781 5.592444 2.275910 4.577168 3.290582 0.000000 6.431030 6.948463 10.674009 9.661676 4.625241 1.404520 7.481190 4.340922 0.000000 1.851564 3.293842 4.473809 3.037355 4.290469 7.110014 1.460854 2.571362 6.691823 0.000000 1.897130 3.940023 3.309003 3.276946 6.362401 8.193760 2.419780 4.298641 7.631866 2.744691 0.000000 2.766845 3.215558 2.382164 2.402593 6.131001 8.697574 1.458099 4.434684 8.336688 2.490914 1.578789 0.000000 2.943053 2.578177 5.641191 4.405991 2.781077 5.944649 2.111065 1.433585 5.772225 1.561894 3.779811 3.463975 0.000000 3.304528 1.214221 4.758654 4.116507 3.715159 6.739992 1.382108 2.569830 6.688949 2.089032 3.270792 2.578024 1.562484 0.000000 2.790893 5.415516 3.177053 3.505776 7.818465 9.449812 3.735911 5.692529 8.750962 3.948462 1.533089 2.600640 5.193117 4.756977 0.000000 2.806444 3.733976 4.357390 4.709822 6.351992 7.606879 3.191688 4.352905 7.128424 3.663745 1.537148 2.560012 4.179793 3.469865 2.515957 0.000000 3.602786 4.516614 1.256071 1.258200 7.229205 10.062040 2.501804 5.631324 9.645182 3.259796 2.630317 1.563573 4.501084 3.815831 2.882143 3.898999 0.000000 4.544175 3.891553 7.984827 6.810816 1.235257 3.643650 4.453910 1.363587 3.730521 3.818780 5.627489 5.682831 2.443543 3.495057 7.041080 5.535105 6.880628 0.000000 5.252069 5.022017 9.098606 8.000449 2.379786 2.218736 5.666356 2.420078 2.275991 4.966744 6.403785 6.744855 3.769561 4.738043 7.733182 6.091378 8.022444 1.486745 0.000000 5.220724 5.959450 9.487281 8.381729 3.720825 2.171061 6.267816 3.112664 1.317485 5.405239 6.519604 7.166632 4.535729 5.555997 7.670843 6.184206 8.420206 2.675332 1.440424 0.000000 6.543696 5.723896 10.210002 9.227136 2.964079 1.344400 6.762615 3.643949 2.248746 6.214950 7.546435 7.840246 4.903177 5.682841 8.908084 7.057874 9.179957 2.525235 1.374049 2.216952 0.000000 4.469144 6.311514 9.013495 7.817064 4.538433 3.579911 6.077758 3.295535 2.404765 5.024870 5.970034 6.819919 4.573595 5.682756 6.915007 5.832683 7.938912 3.397999 2.650950 1.480003 3.675092 0.000000 7.552811 5.876732 10.772845 9.878515 3.135405 2.412267 7.300120 4.473484 3.634803 6.958480 8.373318 8.444185 5.492172 6.066795 9.817867 7.837895 9.786677 3.235515 2.631025 3.696266 1.486243 5.137488 0.000000 4.131774 6.451554 8.673364 7.189804 4.522820 4.597102 5.801268 3.273796 3.562715 4.528589 5.889669 6.618233 4.281292 5.612051 6.763163 6.112922 7.522816 3.532612 3.253400 2.508115 4.449106 1.404131 5.814319 0.000000 4.733801 6.992716 9.268077 8.283497 5.790960 4.267866 6.685638 4.300930 2.945824 5.724506 6.058834 7.168438 5.509277 6.412542 6.787560 5.769272 8.296347 4.593945 3.789046 2.495668 4.639917 1.403886 6.107632 2.423329 0.000000 4.081794 7.234606 8.599113 7.063114 5.752785 5.886601 6.173286 4.258705 4.729147 4.826865 5.902888 6.780891 5.011708 6.280257 6.482449 6.322104 7.485408 4.779627 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685842 7.717181 9.193750 8.168410 6.792043 5.634493 7.006081 5.087354 4.285791 5.958322 6.067669 7.314254 6.089830 7.000468 6.504126 5.987489 8.257395 5.607039 5.009209 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369347 7.829818 8.863279 7.574259 6.778520 6.324325 6.768394 5.071953 5.023386 5.548279 5.990948 7.128073 5.873128 6.942134 6.346536 6.261123 7.861081 5.686779 5.348664 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708990 3.653509 6.685441 5.665857 3.177958 4.520973 3.488251 1.012986 4.038154 2.729846 3.870212 4.361985 2.101444 2.978351 5.174504 3.797597 5.620628 2.071269 2.577692 2.814800 3.837848 2.715346 4.876058 2.893595 3.491138 3.759558 4.233576 4.349188 0.000000 2.442739 4.161077 4.574158 2.682734 4.770204 7.807770 2.160940 3.325236 7.352932 1.087481 3.446194 3.056288 2.278106 2.956529 4.375691 4.591222 3.318434 4.441124 5.625337 6.039663 6.901557 5.555594 7.639081 4.804064 6.313772 4.933253 6.407343 5.771251 3.571743 0.000000 3.664895 2.970975 2.505408 3.245171 6.460510 8.958182 2.078015 4.927949 8.714867 3.368519 2.188506 1.092690 4.011142 2.763949 3.128964 2.568132 2.177005 6.074626 7.113350 7.621562 8.082094 7.425732 8.555024 7.381456 7.736797 7.650227 7.989294 7.948551 4.878903 4.024765 0.000000 3.850383 3.087931 6.180968 4.746267 2.436221 6.206806 2.763909 2.064011 6.164480 2.234018 4.739844 4.208505 1.091820 2.223537 6.100997 5.234068 5.023218 2.564145 4.019631 4.952569 5.059552 5.106430 5.476280 4.655592 6.202713 5.440669 6.807179 6.475402 2.945743 2.511765 4.744187 0.000000 3.010241 6.055927 4.250994 4.477279 8.167953 9.313528 4.533036 5.945062 8.499775 4.531818 2.174707 3.548650 5.693021 5.411879 1.094254 2.720185 3.958401 7.264474 7.761130 7.502688 8.922275 6.634877 9.941350 6.578334 6.298262 6.188262 5.886640 5.827584 5.268940 5.001358 4.040964 6.660080 0.000000 3.774482 5.659897 2.824189 3.861208 8.500946 10.185551 4.191199 6.458024 9.561711 4.711182 2.160433 2.832055 5.879588 5.183864 1.094032 2.786638 2.970078 7.781960 8.507201 8.517969 9.616736 7.854017 10.436516 7.780025 7.699036 7.553805 7.466726 7.392119 5.984194 5.161349 3.016840 6.774011 1.774277 0.000000 2.938697 5.908076 2.982550 2.915142 8.082508 9.973127 3.897945 6.003208 9.234985 3.939040 2.181423 2.864345 5.371653 5.100157 1.091261 3.476098 2.611982 7.366660 8.144934 8.087531 9.391353 7.238186 10.320404 6.875785 7.196451 6.457755 6.793936 6.411870 5.570062 4.089042 3.599503 6.159131 1.775809 1.770824 0.000000 3.789868 4.128433 4.179318 5.053664 7.203822 8.473508 3.778237 5.328545 8.064419 4.521231 2.167101 2.858639 5.048271 4.087725 2.729770 1.096631 4.038302 6.463860 7.038357 7.180090 7.919660 6.887111 8.596544 7.207060 6.762742 7.398394 6.963460 7.280063 4.836302 5.400486 2.499364 6.057358 3.005473 2.549830 3.757161 0.000000 2.964072 4.581527 5.223769 5.457531 6.692997 7.353414 4.060120 4.591703 6.731037 4.223502 2.183084 3.519104 4.713206 4.277442 2.784024 1.094014 4.756720 5.728271 6.036228 5.882091 6.990901 5.403974 7.913564 5.810910 5.102420 5.930131 5.235679 5.655398 3.835870 5.129470 3.645827 5.801253 2.537301 3.187615 3.766935 1.771938 0.000000 3.037184 2.849523 4.855287 5.030363 5.480101 6.822031 2.928041 3.658972 6.502700 3.465141 2.193253 2.753126 3.570383 2.769767 3.481866 1.092793 4.278680 4.720105 5.306813 5.579124 6.185999 5.471082 6.859335 5.846062 5.583455 6.293211 6.047104 6.387299 3.220822 4.506194 2.641256 4.609483 3.751008 3.773206 4.338498 1.771825 1.771111 0.000000 8.044025 6.120374 11.121680 10.426422 4.005366 2.676889 7.758934 5.106577 3.978571 7.560027 8.683306 8.796381 6.121395 6.481251 10.118241 7.967580 10.213383 4.007649 3.337701 4.238829 2.131388 5.692588 1.094063 6.542037 6.479171 7.903455 7.851283 8.481091 5.395490 8.332784 8.791423 6.221377 10.207670 10.662036 10.715650 8.635071 8.011230 6.964417 0.000000 8.389617 6.832074 11.691143 10.674168 3.692477 2.750667 8.173367 5.268070 4.020993 7.741360 9.327420 9.377449 6.269354 6.966708 10.762821 8.863300 10.666542 3.947792 3.297259 4.235478 2.129223 5.667163 1.095091 6.252445 6.690387 7.643893 8.005598 8.424352 5.714338 8.329503 9.535304 6.120040 10.880757 11.420447 11.213489 9.650677 8.923610 7.901743 1.768414 0.000000 7.230875 5.131368 10.119875 9.225607 2.434494 3.313930 6.642252 4.084425 4.363127 6.407777 7.966532 7.850593 4.876127 5.365395 9.458069 7.524581 9.142294 2.860966 2.801678 4.118959 2.115801 5.449080 1.088696 5.950332 6.511810 7.319099 7.780872 8.134454 4.668841 7.058801 7.932962 4.747079 9.697574 10.037827 9.921064 8.251232 7.747076 6.511551 1.789067 1.774684 0.000000 4.417074 6.250733 8.723172 7.089978 3.844026 4.607548 5.661991 3.022406 3.833282 4.362766 6.185375 6.667810 3.922139 5.392882 7.175102 6.508677 7.518664 3.066140 3.033814 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994355 4.520758 7.437211 4.052923 7.142175 8.174749 7.218708 7.597534 6.373210 6.135820 6.305471 5.798441 5.471122 0.000000 5.368638 7.189131 9.731103 8.946958 6.150671 3.998343 7.169420 4.773812 2.745381 6.372175 6.450455 7.592099 6.043798 6.775412 7.199604 5.904310 8.829241 4.956764 3.974891 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949198 7.074671 8.032469 6.786125 6.663800 8.020115 7.739476 6.812359 5.164708 5.662291 6.175988 6.600778 6.494556 4.301900 0.000000 4.324631 7.612850 8.581859 6.850064 6.093557 6.724050 6.311690 4.714857 5.644697 4.887397 6.198783 6.941982 5.228150 6.562246 6.691218 6.846245 7.442037 5.266354 5.314086 4.655317 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373677 4.750813 7.894935 5.513075 6.486908 7.780799 6.488976 7.909276 6.558447 6.868237 8.637668 8.240234 7.880295 2.471967 4.963366 0.000000 5.295490 8.406993 9.607127 8.760135 7.764661 6.329409 7.697401 5.996378 4.977013 6.746112 6.466427 7.837782 6.968013 7.744418 6.718774 6.278806 8.766747 6.556687 5.909136 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081237 7.226838 8.462472 7.752561 5.956540 7.619754 7.064184 7.162594 5.395504 6.454245 8.551798 8.830819 8.630209 4.964877 2.481110 4.302582 0.000000 4.791725 8.592272 9.039691 7.753936 7.744678 7.399219 7.311112 5.974525 6.082190 6.093851 6.340009 7.528465 6.630315 7.652286 6.447134 6.739232 8.094517 6.678893 6.417583 5.368536 7.553696 3.889326 8.996673 3.403321 3.402761 2.156327 2.156504 1.085707 5.253619 6.201683 8.396117 7.230513 5.854361 7.491363 6.399188 7.704687 6.105081 7.015317 9.563235 9.499365 9.193081 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3193,.2327,2.4056;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2038,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726366 0.1133974 0.0914605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309830 0.000000 4.638649 5.243723 0.000000 3.597638 5.028260 2.267295 0.000000 5.388949 3.982727 8.327570 7.102764 0.000000 7.142231 6.804392 11.075409 10.126926 4.249000 0.000000 2.634602 2.377793 3.561926 2.762414 4.772611 7.734961 0.000000 3.199207 3.258697 6.742778 5.592441 2.275910 4.577166 3.290580 0.000000 6.431015 6.948473 10.674004 9.661665 4.625241 1.404520 7.481187 4.340921 0.000000 1.851564 3.293842 4.473808 3.037354 4.290474 7.110008 1.460854 2.571360 6.691815 0.000000 1.897130 3.940026 3.309007 3.276944 6.362396 8.193743 2.419780 4.298637 7.631857 2.744691 0.000000 2.766845 3.215559 2.382165 2.402593 6.130997 8.697565 1.458099 4.434682 8.336683 2.490914 1.578790 0.000000 2.943053 2.578178 5.641190 4.405990 2.781079 5.944649 2.111065 1.433585 5.772224 1.561894 3.779812 3.463975 0.000000 3.304528 1.214221 4.758653 4.116507 3.715151 6.739991 1.382108 2.569829 6.688952 2.089032 3.270793 2.578024 1.562484 0.000000 2.790893 5.415519 3.177060 3.505774 7.818461 9.449791 3.735911 5.692525 8.750948 3.948462 1.533089 2.600640 5.193117 4.756977 0.000000 2.806444 3.733980 4.357393 4.709821 6.351979 7.606860 3.191688 4.352901 7.128419 3.663745 1.537148 2.560012 4.179794 3.469867 2.515956 0.000000 3.602786 4.516613 1.256072 1.258201 7.229205 10.062030 2.501803 5.631321 9.645174 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891547 7.984823 6.810816 1.235257 3.643650 4.453908 1.363587 3.730521 3.818780 5.627482 5.682827 2.443544 3.495053 7.041074 5.535096 6.880626 0.000000 5.252060 5.022018 9.098601 8.000445 2.379786 2.218736 5.666353 2.420077 2.275991 4.966741 6.403776 6.744849 3.769561 4.738042 7.733171 6.091367 8.022438 1.486745 0.000000 5.220714 5.959460 9.487279 8.381719 3.720823 2.171061 6.267814 3.112663 1.317485 5.405232 6.519600 7.166630 4.535727 5.556001 7.670836 6.184208 8.420200 2.675331 1.440424 0.000000 6.543682 5.723893 10.209992 9.227131 2.964082 1.344400 6.762610 3.643948 2.248747 6.214946 7.546418 7.840236 4.903178 5.682838 8.908065 7.057852 9.179949 2.525235 1.374048 2.216952 0.000000 4.469139 6.311529 9.013496 7.817050 4.538429 3.579911 6.077757 3.295533 2.404765 5.024860 5.970040 6.819922 4.573589 5.682761 6.915010 5.832702 7.938907 3.397996 2.650949 1.480003 3.675091 0.000000 7.552795 5.876719 10.772832 9.878513 3.135408 2.412268 7.300113 4.473482 3.634803 6.958477 8.373295 8.444170 5.492174 6.066787 9.817842 7.837861 9.786668 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131792 6.451565 8.673375 7.189799 4.522813 4.597102 5.801272 3.273798 3.562715 4.528587 5.889693 6.618245 4.281287 5.612056 6.763188 6.112957 7.522821 3.532609 3.253400 2.508115 4.449105 1.404131 5.814318 0.000000 4.733779 6.992734 9.268070 8.283469 5.790954 4.267867 6.685630 4.300923 2.945826 5.724485 6.058831 7.168433 5.509266 6.412545 6.787551 5.769289 8.296332 4.593940 3.789044 2.495668 4.639916 1.403886 6.107631 2.423329 0.000000 4.081816 7.234618 8.599125 7.063101 5.752776 5.886601 6.173288 4.258704 4.729148 4.826858 5.902919 6.780905 5.011697 6.280261 6.482484 6.322150 7.485411 4.779622 4.618600 3.785499 5.822764 2.426206 7.201538 1.394558 2.793004 0.000000 4.685823 7.717198 9.193743 8.168375 6.792035 5.634495 7.006070 5.087347 4.285795 5.958297 6.067672 7.314251 6.089816 7.000470 6.504125 5.987519 8.257378 5.607033 5.009206 3.777656 5.969534 2.426678 7.439678 2.794281 1.394350 2.418139 0.000000 4.369348 7.829832 8.863282 7.574231 6.778511 6.324326 6.768388 5.071947 5.023389 5.548260 5.990968 7.128078 5.873114 6.942135 6.346558 6.261166 7.861073 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708980 3.653519 6.685438 5.665848 3.177959 4.520969 3.488248 1.012986 4.038153 2.729839 3.870207 4.361982 2.101444 2.978355 5.174497 3.797597 5.620622 2.071269 2.577690 2.814800 3.837844 2.715349 4.876052 2.893607 3.491133 3.759566 4.233572 4.349190 0.000000 2.442739 4.161076 4.574157 2.682732 4.770216 7.807766 2.160940 3.325235 7.352922 1.087480 3.446194 3.056288 2.278106 2.956529 4.375691 4.591221 3.318432 4.441129 5.625336 6.039653 6.901557 5.555575 7.639086 4.804051 6.313740 4.933229 6.407303 5.771213 3.571734 0.000000 3.664895 2.970977 2.505408 3.245172 6.460502 8.958173 2.078015 4.927947 8.714865 3.368519 2.188506 1.092690 4.011142 2.763950 3.128964 2.568132 2.177005 6.074621 7.113345 7.621563 8.082083 7.425741 8.555005 7.381473 7.736802 7.650246 7.989302 7.948566 4.878903 4.024764 0.000000 3.850383 3.087931 6.180968 4.746268 2.436231 6.206810 2.763911 2.064011 6.164478 2.234019 4.739845 4.208507 1.091820 2.223539 6.100998 5.234069 5.023219 2.564150 4.019633 4.952565 5.059560 5.106416 5.476293 4.655572 6.202695 5.440641 6.807154 6.475372 2.945742 2.511766 4.744189 0.000000 3.010241 6.055930 4.251001 4.477277 8.167948 9.313503 4.533036 5.945058 8.499759 4.531819 2.174707 3.548650 5.693021 5.411880 1.094254 2.720184 3.958403 7.264467 7.761118 7.502680 8.922252 6.634884 9.941321 6.578367 6.298255 6.188309 5.886646 5.827618 5.268933 5.001358 4.040964 6.660081 0.000000 3.774482 5.659900 2.824196 3.861207 8.500940 10.185532 4.191199 6.458021 9.561700 4.711183 2.160433 2.832056 5.879589 5.183865 1.094032 2.786639 2.970080 7.781954 8.507191 8.517965 9.616717 7.854025 10.436489 7.780052 7.699034 7.553842 7.466733 7.392146 5.984190 5.161349 3.016841 6.774013 1.774276 0.000000 2.938696 5.908078 2.982559 2.915141 8.082508 9.973107 3.897946 6.003204 9.234969 3.939040 2.181422 2.864346 5.371653 5.100158 1.091261 3.476097 2.611985 7.366656 8.144924 8.087521 9.391337 7.238181 10.320385 6.875802 7.196430 6.457777 6.793917 6.411873 5.570053 4.089041 3.599504 6.159133 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053663 7.203806 8.473489 3.778236 5.328540 8.064415 4.521230 2.167101 2.858638 5.048271 4.087725 2.729771 1.096631 4.038303 6.463849 7.038346 7.180092 7.919636 6.887132 8.596508 7.207095 6.762763 7.398441 6.963494 7.280110 4.836303 5.400485 2.499362 6.057359 3.005473 2.549831 3.757162 0.000000 2.964073 4.581533 5.223772 5.457529 6.692986 7.353392 4.060120 4.591700 6.731031 4.223503 2.183084 3.519104 4.713208 4.277444 2.784023 1.094014 4.756720 5.728262 6.036216 5.882093 6.990876 5.403998 7.913528 5.810953 5.102442 5.930189 5.235720 5.655456 3.835871 5.129471 3.645827 5.801255 2.537298 3.187614 3.766933 1.771938 0.000000 3.037183 2.849529 4.855290 5.030363 5.480085 6.822014 2.928041 3.658968 6.502697 3.465141 2.193253 2.753127 3.570383 2.769769 3.481866 1.092793 4.278680 4.720093 5.306802 5.579127 6.185977 5.471102 6.859301 5.846092 5.583475 6.293250 6.047135 6.387338 3.220824 4.506194 2.641257 4.609484 3.751006 3.773207 4.338497 1.771825 1.771111 0.000000 8.044019 6.120390 11.121685 10.426436 4.005385 2.676881 7.758947 5.106589 3.978567 7.560039 8.683295 8.796384 6.121415 6.481267 10.118226 7.967559 10.213390 4.007662 3.337707 4.238832 2.131388 5.692591 1.094062 6.542040 6.479175 7.903459 7.851287 8.481095 5.395497 8.332803 8.791424 6.221409 10.207647 10.662022 10.715641 8.635047 8.011201 6.964398 0.000000 8.389596 6.832046 11.691118 10.674153 3.692459 2.750679 8.173346 5.268055 4.020999 7.741345 9.327392 9.377424 6.269339 6.966686 10.762793 8.863264 10.666521 3.947777 3.297251 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643883 8.005597 8.424346 5.714325 8.329494 9.535275 6.120032 10.880727 11.420416 11.213465 9.650638 8.923575 7.901706 1.768414 0.000000 7.230856 5.131336 10.119853 9.225604 2.434505 3.313930 6.642237 4.084419 4.363127 6.407774 7.966498 7.850568 4.876126 5.365376 9.458036 7.524531 9.142278 2.860966 2.801678 4.118959 2.115801 5.449079 1.088696 5.950334 6.511805 7.319100 7.780867 8.134451 4.668830 7.058810 7.932929 4.747097 9.697536 10.037789 9.921039 8.251177 7.747024 6.511498 1.789067 1.774683 0.000000 4.417104 6.250741 8.723190 7.089987 3.844019 4.607546 5.662001 3.022415 3.833281 4.362777 6.185405 6.667829 3.922140 5.392889 7.175135 6.508711 7.518679 3.066140 3.033814 2.723573 4.229553 2.160701 5.450129 1.085069 3.408167 2.151644 3.879257 3.401971 2.994372 4.520761 7.437229 4.052907 7.142215 8.174782 7.218737 7.597567 6.373252 6.135848 6.305474 5.798425 5.471128 0.000000 5.368605 7.189150 9.731089 8.946925 6.150667 3.998345 7.169409 4.773804 2.745385 6.372150 6.450440 7.592087 6.043787 6.775415 7.199580 5.904313 8.829220 4.956760 3.974889 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404427 3.949190 7.074637 8.032469 6.786111 6.663774 8.020099 7.739441 6.812369 5.164712 5.662302 6.175991 6.600784 6.494548 4.301900 0.000000 4.324668 7.612859 8.581878 6.850060 6.093547 6.724049 6.311695 4.714859 5.644697 4.887397 6.198824 6.942002 5.228142 6.562250 6.691268 6.846298 7.442049 5.266349 5.314085 4.655317 6.549653 3.407442 7.854917 2.149591 3.878514 1.085537 3.403286 2.157446 4.373688 4.750795 7.894959 5.513045 6.486973 7.780850 6.489015 7.909330 6.558514 6.868281 8.637671 8.240220 7.880298 2.471967 4.963366 0.000000 5.295462 8.407012 9.607113 8.760091 7.764653 6.329412 7.697387 5.996368 4.977017 6.746082 6.466423 7.837773 6.967997 7.744419 6.718762 6.278831 8.766723 6.556680 5.909133 4.644165 6.780488 3.408123 8.239861 3.879895 2.150060 3.403386 1.085622 2.157133 5.081230 7.226791 8.462477 7.752535 5.956533 7.619752 7.064153 7.162628 5.395540 6.454274 8.551802 8.830822 8.630202 4.964877 2.481111 4.302582 0.000000 4.791728 8.592286 9.039693 7.753904 7.744667 7.399221 7.311105 5.974519 6.082193 6.093829 6.340033 7.528471 6.630298 7.652286 6.447161 6.739281 8.094508 6.678886 6.417581 5.368536 7.553695 3.889326 8.996671 3.403321 3.402761 2.156327 2.156504 1.085707 5.253620 6.201640 8.396133 7.230480 5.854406 7.491396 6.399194 7.704741 6.105147 7.015360 9.563239 9.499359 9.193078 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726362 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638644 5.243728 0.000000 3.597642 5.028258 2.267295 0.000000 5.388949 3.982748 8.327573 7.102752 0.000000 7.142254 6.804391 11.075424 10.126936 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772614 7.734969 0.000000 3.199212 3.258696 6.742781 5.592443 2.275910 4.577169 3.290582 0.000000 6.431036 6.948465 10.674015 9.661680 4.625240 1.404520 7.481193 4.340924 0.000000 1.851564 3.293841 4.473807 3.037354 4.290468 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940024 3.309001 3.276948 6.362404 8.193769 2.419780 4.298643 7.631875 2.744691 0.000000 2.766845 3.215559 2.382164 2.402593 6.131003 8.697581 1.458099 4.434686 8.336695 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405988 2.781076 5.944650 2.111065 1.433585 5.772227 1.561894 3.779812 3.463975 0.000000 3.304528 1.214221 4.758656 4.116505 3.715162 6.739994 1.382108 2.569830 6.688952 2.089031 3.270792 2.578025 1.562484 0.000000 2.790893 5.415517 3.177050 3.505780 7.818467 9.449822 3.735911 5.692531 8.750971 3.948462 1.533089 2.600640 5.193118 4.756977 0.000000 2.806444 3.733977 4.357388 4.709824 6.351998 7.606892 3.191687 4.352909 7.128437 3.663745 1.537148 2.560012 4.179795 3.469866 2.515956 0.000000 3.602786 4.516615 1.256071 1.258200 7.229204 10.062044 2.501804 5.631325 9.645187 3.259795 2.630317 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544176 3.891555 7.984828 6.810813 1.235257 3.643650 4.453911 1.363588 3.730521 3.818779 5.627492 5.682833 2.443543 3.495059 7.041084 5.535112 6.880629 0.000000 5.252072 5.022020 9.098608 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403791 6.744858 3.769562 4.738045 7.733187 6.091387 8.022445 1.486745 0.000000 5.220728 5.959452 9.487285 8.381731 3.720824 2.171061 6.267819 3.112666 1.317485 5.405241 6.519611 7.166637 4.535731 5.555999 7.670850 6.184216 8.420209 2.675332 1.440424 0.000000 6.543700 5.723899 10.210006 9.227135 2.964078 1.344400 6.762617 3.643950 2.248746 6.214950 7.546442 7.840251 4.903177 5.682843 8.908092 7.057886 9.179960 2.525234 1.374049 2.216952 0.000000 4.469149 6.311516 9.013498 7.817070 4.538434 3.579911 6.077762 3.295537 2.404764 5.024874 5.970040 6.819924 4.573598 5.682759 6.915012 5.832690 7.938916 3.398000 2.650950 1.480003 3.675092 0.000000 7.552815 5.876735 10.772850 9.878513 3.135403 2.412267 7.300122 4.473484 3.634802 6.958480 8.373325 8.444190 5.492172 6.066797 9.817875 7.837907 9.786679 3.235515 2.631025 3.696266 1.486243 5.137488 0.000000 4.131770 6.451551 8.673358 7.189800 4.522820 4.597103 5.801265 3.273795 3.562716 4.528586 5.889665 6.618229 4.281291 5.612048 6.763158 6.112919 7.522811 3.532611 3.253400 2.508116 4.449106 1.404131 5.814320 0.000000 4.733814 6.992723 9.268089 8.283512 5.790963 4.267864 6.685648 4.300937 2.945822 5.724517 6.058849 7.168451 5.509285 6.412550 6.787575 5.769286 8.296360 4.593948 3.789047 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081790 7.234604 8.599107 7.063113 5.752786 5.886602 6.173284 4.258706 4.729148 4.826864 5.902883 6.780887 5.011708 6.280255 6.482443 6.322099 7.485404 4.779627 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685856 7.717188 9.193762 8.168427 6.792046 5.634492 7.006091 5.087361 4.285790 5.958334 6.067682 7.314267 6.089839 7.000477 6.504141 5.987501 8.257409 5.607043 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369352 7.829820 8.863283 7.574269 6.778523 6.324325 6.768399 5.071957 5.023386 5.548286 5.990952 7.128078 5.873134 6.942137 6.346540 6.261124 7.861087 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653507 6.685443 5.665859 3.177958 4.520974 3.488251 1.012986 4.038157 2.729848 3.870215 4.361987 2.101445 2.978350 5.174508 3.797601 5.620630 2.071269 2.577692 2.814802 3.837849 2.715349 4.876058 2.893593 3.491146 3.759557 4.233583 4.349192 0.000000 2.442738 4.161077 4.574155 2.682731 4.770200 7.807770 2.160940 3.325236 7.352933 1.087481 3.446194 3.056287 2.278106 2.956529 4.375690 4.591221 3.318431 4.441123 5.625336 6.039665 6.901556 5.555598 7.639078 4.804062 6.313783 4.933254 6.407357 5.771260 3.571745 0.000000 3.664896 2.970978 2.505408 3.245170 6.460515 8.958191 2.078015 4.927952 8.714875 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074631 7.113356 7.621568 8.082102 7.425738 8.555032 7.381454 7.736811 7.650223 7.989307 7.948556 4.878906 4.024764 0.000000 3.850383 3.087931 6.180968 4.746262 2.436218 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223537 6.100997 5.234069 5.023217 2.564144 4.019629 4.952570 5.059550 5.106433 5.476276 4.655593 6.202721 5.440672 6.807188 6.475409 2.945743 2.511764 4.744187 0.000000 3.010241 6.055928 4.250991 4.477283 8.167955 9.313539 4.533036 5.945065 8.499786 4.531818 2.174707 3.548650 5.693021 5.411880 1.094254 2.720184 3.958402 7.264477 7.761136 7.502695 8.922283 6.634883 9.941359 6.578329 6.298278 6.188254 5.886655 5.827585 5.268944 5.001356 4.040964 6.660080 0.000000 3.774482 5.659899 2.824186 3.861212 8.500949 10.185562 4.191199 6.458027 9.561721 4.711182 2.160433 2.832055 5.879589 5.183865 1.094032 2.786638 2.970079 7.781964 8.507207 8.517977 9.616745 7.854023 10.436525 7.780020 7.699051 7.553798 7.466740 7.392122 5.984198 5.161348 3.016840 6.774011 1.774277 0.000000 2.938697 5.908077 2.982547 2.915148 8.082509 9.973135 3.897945 6.003210 9.234993 3.939040 2.181423 2.864345 5.371653 5.100157 1.091261 3.476098 2.611983 7.366662 8.144938 8.087537 9.391359 7.238191 10.320409 6.875780 7.196466 6.457749 6.793951 6.411875 5.570066 4.089041 3.599503 6.159131 1.775809 1.770823 0.000000 3.789868 4.128434 4.179316 5.053666 7.203829 8.473523 3.778237 5.328549 8.064432 4.521231 2.167101 2.858639 5.048273 4.087725 2.729770 1.096631 4.038303 6.463867 7.038367 7.180100 7.919672 6.887118 8.596558 7.207057 6.762756 7.398389 6.963471 7.280064 4.836306 5.400485 2.499363 6.057360 3.005473 2.549830 3.757161 0.000000 2.964073 4.581528 5.223766 5.457534 6.693005 7.353430 4.060119 4.591707 6.731051 4.223502 2.183084 3.519104 4.713208 4.277442 2.784024 1.094014 4.756720 5.728278 6.036238 5.882102 6.990914 5.403981 7.913578 5.810907 5.102435 5.930125 5.235691 5.655398 3.835875 5.129470 3.645827 5.801255 2.537300 3.187615 3.766935 1.771938 0.000000 3.037184 2.849524 4.855286 5.030364 5.480110 6.822044 2.928040 3.658976 6.502711 3.465142 2.193253 2.753126 3.570385 2.769768 3.481866 1.092793 4.278680 4.720112 5.306822 5.579133 6.186010 5.471088 6.859348 5.846060 5.583467 6.293206 6.047114 6.387300 3.220825 4.506194 2.641256 4.609485 3.751007 3.773206 4.338498 1.771825 1.771111 0.000000 8.044033 6.120383 11.121691 10.426426 4.005367 2.676887 7.758941 5.106580 3.978570 7.560031 8.683319 8.796392 6.121398 6.481258 10.118255 7.967598 10.213391 4.007651 3.337702 4.238830 2.131388 5.692588 1.094062 6.542038 6.479172 7.903456 7.851284 8.481092 5.395493 8.332786 8.791437 6.221376 10.207685 10.662052 10.715662 8.635091 8.011249 6.964435 0.000000 8.389618 6.832076 11.691144 10.674161 3.692472 2.750669 8.173365 5.268067 4.020993 7.741356 9.327425 9.377451 6.269349 6.966707 10.762826 8.863310 10.666540 3.947788 3.297258 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005597 8.424351 5.714336 8.329496 9.535309 6.120032 10.880764 11.420453 11.213491 9.650689 8.923623 7.901754 1.768414 0.000000 7.230877 5.131369 10.119877 9.225603 2.434494 3.313930 6.642251 4.084424 4.363127 6.407776 7.966536 7.850595 4.876125 5.365395 9.458074 7.524589 9.142294 2.860965 2.801679 4.118959 2.115801 5.449081 1.088696 5.950333 6.511811 7.319100 7.780873 8.134455 4.668840 7.058798 7.932967 4.747075 9.697579 10.037832 9.921067 8.251242 7.747086 6.511560 1.789067 1.774684 0.000000 4.417062 6.250726 8.723159 7.089966 3.844023 4.607550 5.661981 3.022400 3.833285 4.362756 6.185365 6.667799 3.922132 5.392874 7.175090 6.508669 7.518652 3.066136 3.033813 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994348 4.520748 7.437201 4.052918 7.142164 8.174738 7.218696 7.597526 6.373203 6.135814 6.305472 5.798441 5.471123 0.000000 5.368656 7.189141 9.731121 8.946977 6.150675 3.998341 7.169435 4.773821 2.745377 6.372188 6.450476 7.592117 6.043808 6.775423 7.199627 5.904331 8.829259 4.956769 3.974892 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949209 7.074684 8.032488 6.786133 6.663824 8.020138 7.739498 6.812382 5.164732 5.662309 6.175989 6.600777 6.494557 4.301900 0.000000 4.324619 7.612844 8.581845 6.850056 6.093557 6.724051 6.311683 4.714855 5.644698 4.887391 6.198770 6.941971 5.228148 6.562241 6.691203 6.846233 7.442026 5.266353 5.314086 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373673 4.750808 7.894925 5.513076 6.486892 7.780785 6.488961 7.909264 6.558435 6.868228 8.637669 8.240233 7.880296 2.471967 4.963365 0.000000 5.295509 8.407002 9.607145 8.760158 7.764665 6.329407 7.697416 5.996386 4.977010 6.746128 6.466446 7.837800 6.968025 7.744430 6.718796 6.278822 8.766767 6.556691 5.909137 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403385 1.085622 2.157133 5.081246 7.226855 8.462490 7.752571 5.956562 7.619775 7.064207 7.162611 5.395521 6.454258 8.551799 8.830819 8.630210 4.964877 2.481110 4.302582 0.000000 4.791730 8.592274 9.039694 7.753948 7.744681 7.399219 7.311117 5.974529 6.082190 6.093858 6.340012 7.528470 6.630321 7.652289 6.447136 6.739232 8.094524 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253623 6.201693 8.396121 7.230521 5.854361 7.491365 6.399192 7.704686 6.105079 7.015316 9.563237 9.499365 9.193083 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3193,.2327,2.4056;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2038,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0015,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0922,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726366 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309831 0.000000 4.638648 5.243724 0.000000 3.597639 5.028259 2.267295 0.000000 5.388949 3.982723 8.327569 7.102763 0.000000 7.142230 6.804391 11.075407 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772611 7.734960 0.000000 3.199207 3.258697 6.742777 5.592440 2.275910 4.577166 3.290579 0.000000 6.431015 6.948474 10.674003 9.661665 4.625241 1.404520 7.481186 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110008 1.460853 2.571360 6.691815 0.000000 1.897130 3.940027 3.309006 3.276946 6.362394 8.193741 2.419780 4.298636 7.631856 2.744691 0.000000 2.766845 3.215559 2.382165 2.402593 6.130996 8.697563 1.458099 4.434681 8.336683 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781079 5.944649 2.111065 1.433586 5.772224 1.561894 3.779812 3.463975 0.000000 3.304529 1.214221 4.758654 4.116506 3.715150 6.739991 1.382108 2.569829 6.688953 2.089032 3.270793 2.578025 1.562484 0.000000 2.790893 5.415520 3.177059 3.505777 7.818460 9.449789 3.735911 5.692524 8.750947 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357392 4.709822 6.351976 7.606857 3.191687 4.352900 7.128418 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516613 1.256072 1.258201 7.229205 10.062029 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891545 7.984822 6.810816 1.235257 3.643650 4.453907 1.363587 3.730521 3.818780 5.627481 5.682826 2.443544 3.495052 7.041073 5.535093 6.880625 0.000000 5.252059 5.022017 9.098599 8.000444 2.379786 2.218736 5.666352 2.420077 2.275991 4.966741 6.403774 6.744848 3.769561 4.738042 7.733170 6.091365 8.022437 1.486745 0.000000 5.220714 5.959461 9.487278 8.381719 3.720823 2.171061 6.267814 3.112664 1.317485 5.405231 6.519600 7.166630 4.535728 5.556001 7.670836 6.184207 8.420200 2.675331 1.440424 0.000000 6.543681 5.723892 10.209991 9.227130 2.964082 1.344400 6.762608 3.643948 2.248747 6.214946 7.546416 7.840234 4.903178 5.682837 8.908063 7.057848 9.179948 2.525235 1.374048 2.216952 0.000000 4.469140 6.311530 9.013496 7.817050 4.538428 3.579912 6.077757 3.295533 2.404765 5.024859 5.970041 6.819922 4.573589 5.682762 6.915011 5.832704 7.938907 3.397996 2.650949 1.480003 3.675091 0.000000 7.552794 5.876716 10.772830 9.878512 3.135409 2.412268 7.300112 4.473482 3.634803 6.958477 8.373291 8.444167 5.492174 6.066785 9.817839 7.837856 9.786666 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131795 6.451567 8.673377 7.189800 4.522813 4.597102 5.801273 3.273799 3.562715 4.528588 5.889696 6.618247 4.281287 5.612057 6.763192 6.112960 7.522823 3.532610 3.253400 2.508115 4.449106 1.404131 5.814318 0.000000 4.733778 6.992736 9.268068 8.283468 5.790954 4.267867 6.685629 4.300923 2.945827 5.724484 6.058831 7.168433 5.509266 6.412546 6.787551 5.769290 8.296331 4.593939 3.789044 2.495668 4.639916 1.403886 6.107631 2.423329 0.000000 4.081820 7.234620 8.599127 7.063103 5.752776 5.886601 6.173289 4.258705 4.729148 4.826859 5.902923 6.780908 5.011697 6.280262 6.482490 6.322155 7.485413 4.779622 4.618600 3.785499 5.822764 2.426206 7.201538 1.394558 2.793004 0.000000 4.685823 7.717201 9.193742 8.168374 6.792035 5.634495 7.006070 5.087346 4.285795 5.958296 6.067674 7.314251 6.089815 7.000471 6.504126 5.987522 8.257377 5.607032 5.009206 3.777656 5.969533 2.426678 7.439678 2.794281 1.394350 2.418139 0.000000 4.369350 7.829835 8.863282 7.574231 6.778511 6.324326 6.768388 5.071947 5.023389 5.548259 5.990972 7.128080 5.873113 6.942137 6.346562 6.261171 7.861073 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708978 3.653520 6.685437 5.665847 3.177959 4.520969 3.488247 1.012986 4.038154 2.729838 3.870206 4.361981 2.101444 2.978355 5.174496 3.797596 5.620621 2.071269 2.577690 2.814801 3.837844 2.715350 4.876052 2.893608 3.491133 3.759567 4.233571 4.349190 0.000000 2.442738 4.161076 4.574156 2.682731 4.770218 7.807766 2.160940 3.325235 7.352922 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441130 5.625336 6.039653 6.901558 5.555574 7.639088 4.804052 6.313738 4.933229 6.407300 5.771211 3.571733 0.000000 3.664896 2.970978 2.505408 3.245172 6.460501 8.958172 2.078015 4.927947 8.714866 3.368519 2.188506 1.092690 4.011142 2.763951 3.128964 2.568132 2.177005 6.074620 7.113344 7.621563 8.082081 7.425742 8.555003 7.381475 7.736803 7.650249 7.989304 7.948569 4.878903 4.024764 0.000000 3.850384 3.087931 6.180969 4.746268 2.436232 6.206811 2.763912 2.064011 6.164478 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234069 5.023219 2.564151 4.019634 4.952564 5.059561 5.106415 5.476295 4.655571 6.202694 5.440638 6.807152 6.475369 2.945741 2.511766 4.744190 0.000000 3.010241 6.055931 4.251000 4.477280 8.167947 9.313500 4.533036 5.945057 8.499758 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720183 3.958403 7.264466 7.761116 7.502679 8.922249 6.634885 9.941317 6.578371 6.298254 6.188316 5.886647 5.827623 5.268931 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861210 8.500939 10.185529 4.191199 6.458020 9.561699 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781953 8.507190 8.517965 9.616714 7.854026 10.436485 7.780055 7.699034 7.553847 7.466734 7.392150 5.984189 5.161349 3.016841 6.774013 1.774276 0.000000 2.938696 5.908079 2.982557 2.915145 8.082509 9.973105 3.897946 6.003204 9.234968 3.939041 2.181423 2.864346 5.371653 5.100158 1.091261 3.476097 2.611985 7.366656 8.144923 8.087520 9.391336 7.238182 10.320382 6.875805 7.196429 6.457782 6.793917 6.411876 5.570052 4.089042 3.599504 6.159134 1.775808 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203802 8.473486 3.778235 5.328539 8.064414 4.521230 2.167101 2.858638 5.048270 4.087724 2.729771 1.096631 4.038303 6.463846 7.038343 7.180092 7.919632 6.887134 8.596501 7.207098 6.762765 7.398447 6.963499 7.280116 4.836302 5.400484 2.499362 6.057358 3.005473 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692983 7.353389 4.060120 4.591700 6.731030 4.223503 2.183084 3.519104 4.713208 4.277444 2.784022 1.094014 4.756720 5.728259 6.036214 5.882092 6.990872 5.404000 7.913522 5.810957 5.102444 5.930196 5.235724 5.655463 3.835871 5.129471 3.645827 5.801255 2.537297 3.187613 3.766933 1.771938 0.000000 3.037182 2.849530 4.855290 5.030364 5.480081 6.822011 2.928040 3.658966 6.502696 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720090 5.306799 5.579126 6.185972 5.471103 6.859295 5.846095 5.583477 6.293254 6.047138 6.387342 3.220824 4.506193 2.641258 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044018 6.120388 11.121683 10.426436 4.005386 2.676881 7.758946 5.106590 3.978567 7.560040 8.683292 8.796382 6.121417 6.481266 10.118222 7.967553 10.213389 4.007663 3.337707 4.238832 2.131388 5.692591 1.094062 6.542041 6.479174 7.903459 7.851286 8.481095 5.395497 8.332805 8.791422 6.221412 10.207643 10.662017 10.715638 8.635041 8.011195 6.964392 0.000000 8.389595 6.832042 11.691116 10.674152 3.692458 2.750680 8.173344 5.268054 4.021000 7.741344 9.327388 9.377421 6.269338 6.966683 10.762789 8.863259 10.666519 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643883 8.005597 8.424346 5.714324 8.329495 9.535272 6.120033 10.880723 11.420412 11.213463 9.650631 8.923570 7.901699 1.768414 0.000000 7.230854 5.131331 10.119850 9.225602 2.434506 3.313930 6.642235 4.084418 4.363127 6.407773 7.966494 7.850564 4.876126 5.365373 9.458031 7.524524 9.142275 2.860966 2.801678 4.118959 2.115801 5.449079 1.088696 5.950335 6.511805 7.319100 7.780866 8.134451 4.668829 7.058812 7.932925 4.747099 9.697531 10.037783 9.921037 8.251168 7.747017 6.511490 1.789067 1.774683 0.000000 4.417108 6.250742 8.723192 7.089989 3.844020 4.607546 5.662003 3.022416 3.833280 4.362779 6.185409 6.667831 3.922141 5.392890 7.175139 6.508714 7.518681 3.066140 3.033815 2.723573 4.229553 2.160701 5.450130 1.085069 3.408167 2.151644 3.879257 3.401971 2.994374 4.520764 7.437232 4.052906 7.142219 8.174787 7.218742 7.597570 6.373256 6.135850 6.305475 5.798425 5.471129 0.000000 5.368603 7.189152 9.731086 8.946924 6.150667 3.998346 7.169408 4.773804 2.745385 6.372148 6.450438 7.592086 6.043786 6.775415 7.199578 5.904313 8.829218 4.956759 3.974888 2.693357 4.567794 2.154076 5.980816 3.404155 1.084873 3.877859 2.156806 3.404427 3.949189 7.074635 8.032469 6.786109 6.663771 8.020097 7.739438 6.812369 5.164712 5.662302 6.175991 6.600784 6.494547 4.301900 0.000000 4.324674 7.612861 8.581881 6.850062 6.093547 6.724049 6.311697 4.714859 5.644697 4.887398 6.198830 6.942006 5.228141 6.562251 6.691275 6.846304 7.442051 5.266350 5.314085 4.655317 6.549653 3.407442 7.854918 2.149591 3.878514 1.085537 3.403286 2.157446 4.373689 4.750795 7.894963 5.513042 6.486982 7.780857 6.489022 7.909337 6.558522 6.868285 8.637672 8.240220 7.880298 2.471967 4.963366 0.000000 5.295460 8.407015 9.607112 8.760090 7.764653 6.329412 7.697386 5.996367 4.977017 6.746080 6.466424 7.837773 6.967996 7.744420 6.718762 6.278835 8.766721 6.556679 5.909133 4.644165 6.780488 3.408123 8.239861 3.879895 2.150060 3.403386 1.085622 2.157133 5.081229 7.226788 8.462479 7.752532 5.956534 7.619753 7.064151 7.162632 5.395545 6.454277 8.551801 8.830822 8.630201 4.964877 2.481111 4.302582 0.000000 4.791730 8.592289 9.039694 7.753904 7.744667 7.399221 7.311105 5.974518 6.082193 6.093829 6.340037 7.528473 6.630298 7.652288 6.447166 6.739287 8.094508 6.678886 6.417581 5.368536 7.553695 3.889326 8.996671 3.403321 3.402761 2.156327 2.156504 1.085707 5.253620 6.201638 8.396137 7.230477 5.854412 7.491402 6.399198 7.704748 6.105155 7.015365 9.563239 9.499359 9.193078 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726362 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597642 5.028258 2.267295 0.000000 5.388949 3.982743 8.327572 7.102753 0.000000 7.142253 6.804391 11.075423 10.126936 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199212 3.258695 6.742781 5.592443 2.275910 4.577168 3.290582 0.000000 6.431036 6.948467 10.674016 9.661680 4.625240 1.404520 7.481194 4.340924 0.000000 1.851564 3.293841 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940025 3.309002 3.276947 6.362403 8.193768 2.419780 4.298643 7.631876 2.744691 0.000000 2.766845 3.215559 2.382164 2.402593 6.131002 8.697580 1.458099 4.434686 8.336695 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781076 5.944650 2.111065 1.433585 5.772227 1.561894 3.779812 3.463975 0.000000 3.304528 1.214221 4.758655 4.116506 3.715159 6.739994 1.382108 2.569830 6.688953 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415518 3.177052 3.505778 7.818467 9.449821 3.735911 5.692531 8.750973 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733978 4.357388 4.709823 6.351996 7.606891 3.191687 4.352909 7.128439 3.663745 1.537148 2.560012 4.179796 3.469867 2.515957 0.000000 3.602786 4.516614 1.256072 1.258200 7.229203 10.062043 2.501803 5.631324 9.645187 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544176 3.891553 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627491 5.682832 2.443543 3.495057 7.041083 5.535111 6.880628 0.000000 5.252071 5.022019 9.098608 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403790 6.744858 3.769561 4.738044 7.733187 6.091386 8.022445 1.486745 0.000000 5.220729 5.959454 9.487287 8.381731 3.720824 2.171061 6.267819 3.112666 1.317485 5.405241 6.519613 7.166639 4.535731 5.556000 7.670852 6.184219 8.420210 2.675332 1.440424 0.000000 6.543699 5.723897 10.210004 9.227135 2.964079 1.344400 6.762615 3.643949 2.248746 6.214950 7.546440 7.840249 4.903176 5.682841 8.908090 7.057883 9.179959 2.525234 1.374049 2.216952 0.000000 4.469152 6.311520 9.013502 7.817070 4.538433 3.579911 6.077764 3.295538 2.404765 5.024874 5.970045 6.819927 4.573598 5.682761 6.915018 5.832697 7.938918 3.398000 2.650950 1.480003 3.675092 0.000000 7.552812 5.876730 10.772845 9.878512 3.135404 2.412267 7.300119 4.473483 3.634802 6.958479 8.373321 8.444186 5.492171 6.066794 9.817871 7.837901 9.786676 3.235515 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673362 7.189801 4.522817 4.597104 5.801266 3.273794 3.562716 4.528587 5.889671 6.618232 4.281289 5.612049 6.763165 6.112927 7.522814 3.532610 3.253399 2.508115 4.449106 1.404131 5.814320 0.000000 4.733816 6.992729 9.268095 8.283512 5.790962 4.267864 6.685651 4.300938 2.945822 5.724517 6.058855 7.168456 5.509286 6.412554 6.787581 5.769296 8.296364 4.593948 3.789047 2.495668 4.639917 1.403886 6.107632 2.423329 0.000000 4.081796 7.234606 8.599113 7.063114 5.752784 5.886602 6.173286 4.258705 4.729148 4.826865 5.902891 6.780892 5.011707 6.280257 6.482453 6.322109 7.485408 4.779626 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685859 7.717194 9.193769 8.168427 6.792046 5.634492 7.006095 5.087362 4.285790 5.958335 6.067690 7.314273 6.089840 7.000481 6.504150 5.987513 8.257414 5.607042 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369358 7.829825 8.863290 7.574269 6.778521 6.324325 6.768402 5.071957 5.023386 5.548286 5.990961 7.128084 5.873134 6.942141 6.346550 6.261137 7.861092 5.686781 5.348664 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708993 3.653508 6.685443 5.665858 3.177958 4.520974 3.488251 1.012986 4.038158 2.729847 3.870216 4.361987 2.101445 2.978351 5.174508 3.797602 5.620630 2.071269 2.577692 2.814803 3.837848 2.715351 4.876057 2.893595 3.491148 3.759560 4.233586 4.349194 0.000000 2.442739 4.161076 4.574155 2.682731 4.770202 7.807771 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375690 4.591221 3.318431 4.441124 5.625337 6.039664 6.901556 5.555597 7.639079 4.804061 6.313781 4.933252 6.407354 5.771257 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460512 8.958189 2.078015 4.927951 8.714876 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074629 7.113355 7.621570 8.082099 7.425742 8.555027 7.381457 7.736817 7.650229 7.989314 7.948563 4.878906 4.024764 0.000000 3.850384 3.087931 6.180967 4.746263 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223537 6.100997 5.234070 5.023216 2.564144 4.019629 4.952569 5.059551 5.106431 5.476277 4.655588 6.202719 5.440667 6.807186 6.475405 2.945743 2.511765 4.744187 0.000000 3.010241 6.055929 4.250993 4.477281 8.167955 9.313538 4.533036 5.945065 8.499788 4.531818 2.174707 3.548650 5.693022 5.411880 1.094254 2.720185 3.958402 7.264477 7.761136 7.502698 8.922282 6.634889 9.941355 6.578338 6.298285 6.188267 5.886665 5.827599 5.268944 5.001356 4.040964 6.660080 0.000000 3.774482 5.659900 2.824188 3.861210 8.500948 10.185561 4.191199 6.458027 9.561723 4.711182 2.160433 2.832055 5.879589 5.183865 1.094032 2.786639 2.970079 7.781963 8.507207 8.517979 9.616742 7.854029 10.436520 7.780027 7.699059 7.553808 7.466750 7.392134 5.984199 5.161347 3.016841 6.774011 1.774277 0.000000 2.938697 5.908077 2.982549 2.915145 8.082509 9.973133 3.897945 6.003210 9.234994 3.939039 2.181423 2.864345 5.371653 5.100157 1.091261 3.476098 2.611983 7.366661 8.144938 8.087538 9.391357 7.238195 10.320406 6.875786 7.196470 6.457757 6.793957 6.411883 5.570066 4.089040 3.599503 6.159131 1.775809 1.770823 0.000000 3.789868 4.128435 4.179316 5.053665 7.203826 8.473521 3.778237 5.328549 8.064434 4.521231 2.167101 2.858639 5.048273 4.087726 2.729770 1.096631 4.038302 6.463866 7.038366 7.180103 7.919669 6.887125 8.596551 7.207065 6.762767 7.398399 6.963485 7.280078 4.836307 5.400485 2.499363 6.057360 3.005474 2.549830 3.757161 0.000000 2.964073 4.581530 5.223767 5.457533 6.693003 7.353429 4.060120 4.591708 6.731054 4.223503 2.183084 3.519104 4.713209 4.277444 2.784024 1.094014 4.756720 5.728278 6.036238 5.882105 6.990912 5.403989 7.913573 5.810916 5.102446 5.930138 5.235705 5.655414 3.835876 5.129471 3.645827 5.801256 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849526 4.855287 5.030364 5.480107 6.822042 2.928040 3.658977 6.502713 3.465142 2.193253 2.753126 3.570386 2.769769 3.481866 1.092793 4.278680 4.720111 5.306821 5.579136 6.186007 5.471094 6.859341 5.846066 5.583476 6.293215 6.047125 6.387311 3.220826 4.506194 2.641256 4.609486 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044033 6.120383 11.121690 10.426428 4.005371 2.676886 7.758942 5.106582 3.978569 7.560033 8.683317 8.796391 6.121401 6.481259 10.118253 7.967595 10.213391 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395494 8.332790 8.791436 6.221381 10.207682 10.662050 10.715660 8.635087 8.011245 6.964432 0.000000 8.389615 6.832068 11.691137 10.674158 3.692468 2.750671 8.173359 5.268064 4.020995 7.741353 9.327420 9.377445 6.269346 6.966701 10.762821 8.863304 10.666535 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252443 6.690387 7.643891 8.005597 8.424351 5.714333 8.329494 9.535302 6.120030 10.880760 11.420448 11.213487 9.650682 8.923618 7.901747 1.768414 0.000000 7.230873 5.131360 10.119871 9.225601 2.434496 3.313930 6.642247 4.084422 4.363127 6.407774 7.966529 7.850589 4.876124 5.365389 9.458067 7.524579 9.142289 2.860966 2.801679 4.118959 2.115801 5.449081 1.088696 5.950334 6.511811 7.319101 7.780873 8.134455 4.668838 7.058799 7.932958 4.747077 9.697573 10.037824 9.921062 8.251231 7.747077 6.511549 1.789067 1.774684 0.000000 4.417067 6.250725 8.723161 7.089967 3.844020 4.607550 5.661981 3.022399 3.833285 4.362756 6.185370 6.667802 3.922130 5.392872 7.175096 6.508674 7.518654 3.066134 3.033812 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994349 4.520747 7.437203 4.052912 7.142171 8.174744 7.218701 7.597531 6.373211 6.135818 6.305472 5.798439 5.471124 0.000000 5.368656 7.189148 9.731126 8.946977 6.150675 3.998341 7.169438 4.773822 2.745377 6.372189 6.450481 7.592121 6.043809 6.775428 7.199631 5.904340 8.829262 4.956770 3.974892 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404427 3.949211 7.074683 8.032495 6.786133 6.663828 8.020144 7.739500 6.812391 5.164741 5.662318 6.175990 6.600778 6.494556 4.301900 0.000000 4.324627 7.612845 8.581851 6.850057 6.093554 6.724051 6.311684 4.714854 5.644698 4.887391 6.198779 6.941976 5.228145 6.562241 6.691214 6.846243 7.442030 5.266351 5.314085 4.655317 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373675 4.750806 7.894930 5.513070 6.486905 7.780795 6.488970 7.909275 6.558448 6.868236 8.637669 8.240231 7.880297 2.471967 4.963366 0.000000 5.295511 8.407011 9.607153 8.760158 7.764665 6.329408 7.697420 5.996387 4.977011 6.746128 6.466454 7.837807 6.968026 7.744435 6.718805 6.278835 8.766772 6.556692 5.909137 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081248 7.226852 8.462499 7.752570 5.956573 7.619786 7.064213 7.162626 5.395536 6.454270 8.551800 8.830819 8.630210 4.964877 2.481111 4.302582 0.000000 4.791736 8.592280 9.039703 7.753949 7.744679 7.399219 7.311120 5.974529 6.082190 6.093858 6.340022 7.528476 6.630320 7.652293 6.447149 6.739246 8.094529 6.678894 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253625 6.201690 8.396129 7.230517 5.854377 7.491378 6.399202 7.704702 6.105096 7.015328 9.563237 9.499364 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3193,.2327,2.4056;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726365 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2048;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4141,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2117;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243724 0.000000 3.597639 5.028258 2.267295 0.000000 5.388950 3.982715 8.327568 7.102767 0.000000 7.142226 6.804387 11.075401 10.126924 4.249001 0.000000 2.634602 2.377793 3.561927 2.762414 4.772609 7.734956 0.000000 3.199206 3.258696 6.742776 5.592440 2.275910 4.577165 3.290578 0.000000 6.431011 6.948472 10.673998 9.661663 4.625241 1.404520 7.481183 4.340920 0.000000 1.851564 3.293842 4.473808 3.037354 4.290477 7.110007 1.460853 2.571359 6.691813 0.000000 1.897130 3.940028 3.309006 3.276946 6.362391 8.193733 2.419780 4.298634 7.631849 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697557 1.458099 4.434679 8.336678 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405991 2.781079 5.944649 2.111065 1.433586 5.772223 1.561894 3.779811 3.463975 0.000000 3.304530 1.214220 4.758654 4.116507 3.715145 6.739988 1.382108 2.569829 6.688951 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449780 3.735911 5.692522 8.750940 3.948463 1.533089 2.600640 5.193117 4.756979 0.000000 2.806444 3.733982 4.357392 4.709822 6.351967 7.606844 3.191686 4.352896 7.128408 3.663744 1.537148 2.560012 4.179792 3.469867 2.515956 0.000000 3.602785 4.516613 1.256072 1.258201 7.229205 10.062025 2.501803 5.631320 9.645169 3.259796 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544170 3.891540 7.984821 6.810817 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627477 5.682823 2.443544 3.495049 7.041070 5.535085 6.880624 0.000000 5.252057 5.022013 9.098596 8.000444 2.379786 2.218736 5.666349 2.420077 2.275991 4.966740 6.403769 6.744844 3.769561 4.738039 7.733164 6.091355 8.022435 1.486745 0.000000 5.220711 5.959459 9.487274 8.381718 3.720823 2.171061 6.267811 3.112663 1.317485 5.405230 6.519594 7.166626 4.535727 5.555999 7.670830 6.184199 8.420197 2.675330 1.440424 0.000000 6.543678 5.723886 10.209986 9.227130 2.964083 1.344400 6.762605 3.643948 2.248747 6.214946 7.546408 7.840228 4.903178 5.682833 8.908055 7.057835 9.179945 2.525236 1.374048 2.216952 0.000000 4.469138 6.311530 9.013494 7.817049 4.538428 3.579912 6.077755 3.295531 2.404765 5.024857 5.970039 6.819920 4.573587 5.682761 6.915009 5.832701 7.938905 3.397995 2.650949 1.480003 3.675091 0.000000 7.552791 5.876708 10.772824 9.878512 3.135410 2.412268 7.300108 4.473482 3.634803 6.958477 8.373282 8.444161 5.492175 6.066781 9.817829 7.837841 9.786662 3.235516 2.631024 3.696265 1.486243 5.137487 0.000000 4.131802 6.451570 8.673382 7.189806 4.522814 4.597101 5.801277 3.273800 3.562713 4.528592 5.889702 6.618253 4.281288 5.612060 6.763199 6.112965 7.522829 3.532610 3.253400 2.508115 4.449105 1.404131 5.814318 0.000000 4.733770 6.992734 9.268060 8.283460 5.790951 4.267868 6.685622 4.300918 2.945828 5.724476 6.058823 7.168425 5.509260 6.412542 6.787541 5.769283 8.296323 4.593937 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081828 7.234623 8.599134 7.063108 5.752776 5.886600 6.173293 4.258704 4.729147 4.826861 5.902932 6.780914 5.011697 6.280265 6.482501 6.322164 7.485420 4.779622 4.618600 3.785499 5.822764 2.426206 7.201538 1.394558 2.793004 0.000000 4.685815 7.717200 9.193734 8.168365 6.792032 5.634496 7.006064 5.087341 4.285796 5.958288 6.067668 7.314245 6.089809 7.000468 6.504119 5.987519 8.257369 5.607030 5.009205 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369350 7.829837 8.863282 7.574229 6.778509 6.324326 6.768387 5.071944 5.023389 5.548256 5.990975 7.128081 5.873110 6.942136 6.346565 6.261176 7.861073 5.686771 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708975 3.653522 6.685434 5.665845 3.177959 4.520968 3.488246 1.012986 4.038153 2.729836 3.870202 4.361979 2.101443 2.978356 5.174492 3.797592 5.620619 2.071269 2.577690 2.814800 3.837844 2.715348 4.876052 2.893610 3.491128 3.759568 4.233567 4.349188 0.000000 2.442738 4.161076 4.574157 2.682732 4.770223 7.807768 2.160940 3.325235 7.352922 1.087480 3.446194 3.056288 2.278107 2.956528 4.375692 4.591221 3.318432 4.441133 5.625338 6.039653 6.901561 5.555572 7.639091 4.804055 6.313730 4.933230 6.407291 5.771205 3.571731 0.000000 3.664896 2.970978 2.505408 3.245172 6.460495 8.958164 2.078015 4.927945 8.714859 3.368519 2.188505 1.092690 4.011142 2.763951 3.128964 2.568132 2.177005 6.074615 7.113338 7.621559 8.082073 7.425740 8.554993 7.381480 7.736796 7.650256 7.989299 7.948571 4.878901 4.024764 0.000000 3.850384 3.087931 6.180971 4.746270 2.436236 6.206813 2.763913 2.064012 6.164478 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234068 5.023221 2.564153 4.019635 4.952564 5.059564 5.106412 5.476299 4.655569 6.202688 5.440634 6.807145 6.475363 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167944 9.313490 4.533036 5.945055 8.499749 4.531820 2.174707 3.548650 5.693021 5.411881 1.094254 2.720183 3.958403 7.264462 7.761110 7.502673 8.922240 6.634883 9.941306 6.578379 6.298245 6.188328 5.886641 5.827629 5.268927 5.001359 4.040964 6.660081 0.000000 3.774482 5.659902 2.824194 3.861210 8.500935 10.185519 4.191199 6.458018 9.561691 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781948 8.507183 8.517959 9.616704 7.854024 10.436474 7.780063 7.699025 7.553858 7.466729 7.392155 5.984185 5.161350 3.016840 6.774014 1.774276 0.000000 2.938695 5.908080 2.982557 2.915145 8.082509 9.973098 3.897946 6.003202 9.234962 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611986 7.366654 8.144920 8.087516 9.391330 7.238180 10.320376 6.875813 7.196419 6.457792 6.793908 6.411878 5.570048 4.089043 3.599504 6.159135 1.775808 1.770824 0.000000 3.789868 4.128435 4.179320 5.053664 7.203793 8.473471 3.778235 5.328535 8.064403 4.521229 2.167101 2.858638 5.048268 4.087724 2.729771 1.096631 4.038303 6.463837 7.038332 7.180083 7.919617 6.887130 8.596484 7.207104 6.762758 7.398456 6.963496 7.280122 4.836298 5.400484 2.499362 6.057358 3.005473 2.549832 3.757162 0.000000 2.964073 4.581535 5.223771 5.457531 6.692974 7.353374 4.060119 4.591695 6.731018 4.223502 2.183084 3.519104 4.713206 4.277445 2.784022 1.094014 4.756720 5.728251 6.036203 5.882083 6.990858 5.403997 7.913506 5.810963 5.102436 5.930207 5.235722 5.655470 3.835866 5.129470 3.645827 5.801253 2.537298 3.187614 3.766933 1.771938 0.000000 3.037182 2.849531 4.855290 5.030363 5.480070 6.821998 2.928039 3.658961 6.502686 3.465139 2.193253 2.753127 3.570380 2.769768 3.481866 1.092793 4.278681 4.720080 5.306788 5.579118 6.185959 5.471100 6.859279 5.846099 5.583471 6.293261 6.047136 6.387346 3.220820 4.506192 2.641258 4.609482 3.751006 3.773208 4.338498 1.771825 1.771111 0.000000 8.044012 6.120380 11.121674 10.426433 4.005386 2.676881 7.758941 5.106589 3.978567 7.560038 8.683280 8.796372 6.121417 6.481261 10.118209 7.967535 10.213382 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542041 6.479173 7.903459 7.851285 8.481094 5.395496 8.332806 8.791410 6.221417 10.207628 10.662002 10.715628 8.635020 8.011175 6.964374 0.000000 8.389593 6.832034 11.691112 10.674154 3.692460 2.750679 8.173342 5.268055 4.021000 7.741346 9.327381 9.377416 6.269340 6.966679 10.762782 8.863245 10.666517 3.947777 3.297251 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643883 8.005598 8.424347 5.714324 8.329500 9.535263 6.120038 10.880715 11.420403 11.213459 9.650615 8.923555 7.901684 1.768414 0.000000 7.230852 5.131322 10.119845 9.225604 2.434507 3.313930 6.642232 4.084419 4.363127 6.407774 7.966486 7.850558 4.876127 5.365368 9.458023 7.524510 9.142272 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950335 6.511803 7.319100 7.780865 8.134450 4.668829 7.058816 7.932915 4.747105 9.697522 10.037774 9.921032 8.251152 7.747002 6.511475 1.789067 1.774683 0.000000 4.417121 6.250746 8.723203 7.090001 3.844022 4.607544 5.662011 3.022420 3.833278 4.362788 6.185419 6.667841 3.922146 5.392896 7.175152 6.508722 7.518693 3.066144 3.033816 2.723572 4.229553 2.160701 5.450130 1.085069 3.408167 2.151644 3.879257 3.401971 2.994379 4.520774 7.437241 4.052907 7.142232 8.174798 7.218755 7.597578 6.373264 6.135856 6.305475 5.798425 5.471130 0.000000 5.368590 7.189148 9.731072 8.946912 6.150664 3.998347 7.169398 4.773798 2.745388 6.372139 6.450424 7.592074 6.043780 6.775409 7.199561 5.904299 8.829205 4.956756 3.974887 2.693358 4.567793 2.154076 5.980816 3.404155 1.084873 3.877859 2.156806 3.404427 3.949182 7.074625 8.032457 6.786103 6.663754 8.020081 7.739422 6.812355 5.164696 5.662290 6.175989 6.600785 6.494546 4.301900 0.000000 4.324688 7.612866 8.581895 6.850074 6.093548 6.724049 6.311705 4.714861 5.644695 4.887405 6.198846 6.942018 5.228143 6.562257 6.691294 6.846318 7.442064 5.266351 5.314086 4.655316 6.549653 3.407442 7.854918 2.149591 3.878514 1.085537 3.403286 2.157446 4.373692 4.750801 7.894975 5.513039 6.487003 7.780875 6.489041 7.909352 6.558537 6.868296 8.637672 8.240220 7.880299 2.471967 4.963366 0.000000 5.295449 8.407013 9.607099 8.760076 7.764650 6.329413 7.697377 5.996362 4.977018 6.746069 6.466414 7.837763 6.967989 7.744415 6.718750 6.278829 8.766709 6.556676 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081223 7.226776 8.462470 7.752524 5.956522 7.619742 7.064137 7.162626 5.395539 6.454273 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791731 8.592291 9.039695 7.753901 7.744666 7.399221 7.311104 5.974515 6.082193 6.093825 6.340042 7.528475 6.630294 7.652288 6.447173 6.739295 8.094508 6.678884 6.417581 5.368536 7.553695 3.889326 8.996671 3.403321 3.402761 2.156327 2.156504 1.085707 5.253618 6.201632 8.396140 7.230470 5.854422 7.491409 6.399201 7.704757 6.105166 7.015372 9.563238 9.499360 9.193078 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8141;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726360 0.1133975 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982746 8.327572 7.102752 0.000000 7.142255 6.804390 11.075425 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772613 7.734968 0.000000 3.199213 3.258695 6.742782 5.592444 2.275909 4.577169 3.290582 0.000000 6.431039 6.948467 10.674018 9.661683 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293841 4.473808 3.037354 4.290467 7.110016 1.460854 2.571362 6.691827 0.000000 1.897130 3.940025 3.309001 3.276948 6.362405 8.193771 2.419780 4.298645 7.631879 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131003 8.697581 1.458099 4.434686 8.336697 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405989 2.781076 5.944650 2.111065 1.433585 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715160 6.739994 1.382108 2.569830 6.688953 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415518 3.177050 3.505780 7.818468 9.449824 3.735911 5.692532 8.750977 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733979 4.357388 4.709824 6.351999 7.606895 3.191688 4.352911 7.128443 3.663746 1.537148 2.560012 4.179797 3.469868 2.515957 0.000000 3.602787 4.516615 1.256072 1.258200 7.229203 10.062045 2.501804 5.631325 9.645190 3.259795 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544177 3.891554 7.984828 6.810814 1.235257 3.643650 4.453911 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495058 7.041085 5.535114 6.880628 0.000000 5.252073 5.022019 9.098609 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966745 6.403792 6.744859 3.769561 4.738045 7.733189 6.091389 8.022446 1.486745 0.000000 5.220731 5.959454 9.487288 8.381734 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519615 7.166641 4.535732 5.556001 7.670855 6.184222 8.420212 2.675332 1.440424 0.000000 6.543700 5.723897 10.210005 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546443 7.840250 4.903176 5.682841 8.908093 7.057887 9.179959 2.525234 1.374049 2.216952 0.000000 4.469155 6.311520 9.013505 7.817074 4.538434 3.579911 6.077766 3.295539 2.404764 5.024877 5.970047 6.819930 4.573600 5.682763 6.915020 5.832699 7.938921 3.398001 2.650951 1.480003 3.675092 0.000000 7.552813 5.876730 10.772846 9.878511 3.135404 2.412267 7.300119 4.473483 3.634802 6.958478 8.373323 8.444186 5.492170 6.066793 9.817873 7.837905 9.786676 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131772 6.451551 8.673361 7.189801 4.522817 4.597104 5.801265 3.273793 3.562717 4.528586 5.889669 6.618230 4.281289 5.612047 6.763162 6.112924 7.522813 3.532609 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733824 6.992733 9.268102 8.283521 5.790964 4.267863 6.685658 4.300942 2.945820 5.724524 6.058863 7.168463 5.509291 6.412559 6.787590 5.769303 8.296372 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081795 7.234605 8.599112 7.063116 5.752783 5.886602 6.173286 4.258705 4.729149 4.826865 5.902889 6.780891 5.011707 6.280256 6.482450 6.322106 7.485408 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685867 7.717198 9.193778 8.168438 6.792048 5.634491 7.006102 5.087366 4.285789 5.958342 6.067698 7.314281 6.089845 7.000486 6.504158 5.987519 8.257423 5.607045 5.009210 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369362 7.829827 8.863294 7.574277 6.778523 6.324325 6.768406 5.071960 5.023386 5.548291 5.990964 7.128088 5.873137 6.942143 6.346554 6.261138 7.861097 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708995 3.653507 6.685444 5.665860 3.177958 4.520975 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978350 5.174509 3.797603 5.620631 2.071269 2.577692 2.814804 3.837848 2.715353 4.876056 2.893594 3.491153 3.759559 4.233590 4.349197 0.000000 2.442739 4.161077 4.574155 2.682731 4.770200 7.807771 2.160940 3.325236 7.352934 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591222 3.318431 4.441123 5.625336 6.039666 6.901556 5.555600 7.639078 4.804061 6.313788 4.933253 6.407362 5.771263 3.571746 0.000000 3.664896 2.970978 2.505408 3.245171 6.460514 8.958191 2.078015 4.927952 8.714878 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074630 7.113356 7.621571 8.082100 7.425744 8.555028 7.381455 7.736823 7.650227 7.989321 7.948566 4.878906 4.024764 0.000000 3.850384 3.087931 6.180967 4.746262 2.436218 6.206803 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223537 6.100997 5.234071 5.023216 2.564144 4.019629 4.952569 5.059549 5.106434 5.476275 4.655589 6.202724 5.440669 6.807192 6.475409 2.945743 2.511764 4.744187 0.000000 3.010240 6.055929 4.250992 4.477283 8.167956 9.313543 4.533036 5.945066 8.499792 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720185 3.958402 7.264479 7.761138 7.502701 8.922285 6.634892 9.941358 6.578335 6.298293 6.188263 5.886674 5.827601 5.268946 5.001356 4.040965 6.660080 0.000000 3.774482 5.659900 2.824186 3.861211 8.500949 10.185565 4.191199 6.458028 9.561727 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781965 8.507209 8.517982 9.616745 7.854032 10.436523 7.780025 7.699067 7.553806 7.466759 7.392137 5.984200 5.161347 3.016841 6.774011 1.774277 0.000000 2.938697 5.908077 2.982548 2.915147 8.082508 9.973136 3.897945 6.003210 9.234997 3.939039 2.181423 2.864345 5.371653 5.100157 1.091261 3.476098 2.611983 7.366662 8.144939 8.087541 9.391359 7.238198 10.320407 6.875784 7.196479 6.457755 6.793967 6.411888 5.570067 4.089039 3.599503 6.159130 1.775809 1.770823 0.000000 3.789869 4.128436 4.179315 5.053665 7.203830 8.473526 3.778237 5.328551 8.064438 4.521232 2.167101 2.858639 5.048274 4.087727 2.729770 1.096631 4.038302 6.463869 7.038369 7.180106 7.919673 6.887127 8.596556 7.207062 6.762773 7.398396 6.963490 7.280078 4.836308 5.400485 2.499363 6.057361 3.005474 2.549830 3.757161 0.000000 2.964073 4.581530 5.223766 5.457534 6.693006 7.353434 4.060120 4.591710 6.731059 4.223503 2.183084 3.519104 4.713210 4.277444 2.784024 1.094014 4.756720 5.728280 6.036241 5.882109 6.990916 5.403991 7.913577 5.810913 5.102453 5.930133 5.235711 5.655414 3.835878 5.129471 3.645827 5.801257 2.537300 3.187615 3.766935 1.771938 0.000000 3.037184 2.849526 4.855286 5.030365 5.480111 6.822046 2.928041 3.658979 6.502716 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720114 5.306824 5.579139 6.186011 5.471097 6.859345 5.846064 5.583482 6.293212 6.047130 6.387311 3.220827 4.506195 2.641256 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044033 6.120380 11.121689 10.426425 4.005370 2.676887 7.758939 5.106579 3.978569 7.560030 8.683318 8.796390 6.121398 6.481256 10.118254 7.967597 10.213389 4.007652 3.337702 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903456 7.851284 8.481092 5.395492 8.332786 8.791434 6.221377 10.207684 10.662051 10.715660 8.635090 8.011249 6.964434 0.000000 8.389617 6.832069 11.691139 10.674158 3.692470 2.750670 8.173360 5.268065 4.020994 7.741354 9.327423 9.377447 6.269346 6.966702 10.762825 8.863308 10.666536 3.947787 3.297257 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643893 8.005597 8.424351 5.714334 8.329494 9.535304 6.120030 10.880763 11.420451 11.213489 9.650687 8.923623 7.901752 1.768414 0.000000 7.230875 5.131362 10.119872 9.225600 2.434496 3.313930 6.642247 4.084422 4.363127 6.407774 7.966532 7.850590 4.876123 5.365390 9.458070 7.524584 9.142289 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511812 7.319100 7.780874 8.134456 4.668838 7.058797 7.932960 4.747074 9.697576 10.037828 9.921063 8.251237 7.747082 6.511555 1.789067 1.774684 0.000000 4.417061 6.250720 8.723156 7.089963 3.844017 4.607551 5.661975 3.022395 3.833287 4.362751 6.185364 6.667796 3.922125 5.392868 7.175090 6.508669 7.518649 3.066131 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994345 4.520742 7.437198 4.052910 7.142165 8.174738 7.218695 7.597526 6.373205 6.135813 6.305472 5.798441 5.471123 0.000000 5.368667 7.189154 9.731136 8.946988 6.150678 3.998339 7.169446 4.773827 2.745375 6.372197 6.450492 7.592131 6.043815 6.775435 7.199643 5.904350 8.829273 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949217 7.074691 8.032504 6.786139 6.663840 8.020156 7.739512 6.812402 5.164752 5.662327 6.175990 6.600777 6.494558 4.301900 0.000000 4.324621 7.612843 8.581846 6.850056 6.093553 6.724052 6.311681 4.714853 5.644699 4.887388 6.198773 6.941972 5.228144 6.562238 6.691207 6.846237 7.442026 5.266350 5.314085 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373673 4.750804 7.894926 5.513071 6.486897 7.780788 6.488964 7.909268 6.558440 6.868231 8.637669 8.240234 7.880296 2.471966 4.963365 0.000000 5.295522 8.407016 9.607165 8.760173 7.764668 6.329406 7.697429 5.996392 4.977009 6.746138 6.466466 7.837817 6.968033 7.744442 6.718818 6.278844 8.766785 6.556694 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081254 7.226863 8.462508 7.752576 5.956586 7.619799 7.064226 7.162635 5.395545 6.454277 8.551800 8.830818 8.630211 4.964877 2.481110 4.302582 0.000000 4.791739 8.592282 9.039707 7.753958 7.744680 7.399219 7.311125 5.974532 6.082190 6.093864 6.340025 7.528481 6.630324 7.652296 6.447152 6.739246 8.094535 6.678896 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253628 6.201697 8.396133 7.230522 5.854379 7.491381 6.399207 7.704702 6.105095 7.015328 9.563237 9.499365 9.193084 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3193,.2327,2.4056;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726365 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243724 0.000000 3.597639 5.028258 2.267295 0.000000 5.388950 3.982718 8.327568 7.102764 0.000000 7.142230 6.804388 11.075405 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772609 7.734958 0.000000 3.199206 3.258696 6.742777 5.592440 2.275910 4.577166 3.290579 0.000000 6.431015 6.948472 10.674001 9.661665 4.625241 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290476 7.110008 1.460853 2.571359 6.691815 0.000000 1.897130 3.940028 3.309006 3.276946 6.362392 8.193738 2.419780 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382165 2.402593 6.130994 8.697561 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781079 5.944650 2.111065 1.433586 5.772224 1.561894 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715146 6.739989 1.382108 2.569829 6.688951 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505778 7.818459 9.449786 3.735911 5.692523 8.750945 3.948462 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733982 4.357392 4.709822 6.351971 7.606852 3.191686 4.352898 7.128414 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258201 7.229204 10.062028 2.501803 5.631320 9.645172 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891541 7.984821 6.810816 1.235257 3.643650 4.453906 1.363587 3.730521 3.818781 5.627479 5.682824 2.443544 3.495050 7.041072 5.535089 6.880624 0.000000 5.252059 5.022014 9.098598 8.000444 2.379786 2.218736 5.666351 2.420077 2.275991 4.966741 6.403772 6.744846 3.769561 4.738040 7.733168 6.091360 8.022436 1.486745 0.000000 5.220714 5.959459 9.487277 8.381720 3.720823 2.171061 6.267813 3.112663 1.317485 5.405232 6.519598 7.166629 4.535728 5.556000 7.670834 6.184203 8.420199 2.675331 1.440424 0.000000 6.543681 5.723888 10.209989 9.227130 2.964082 1.344400 6.762607 3.643948 2.248747 6.214946 7.546413 7.840231 4.903178 5.682834 8.908060 7.057843 9.179947 2.525235 1.374048 2.216952 0.000000 4.469141 6.311529 9.013496 7.817052 4.538429 3.579912 6.077757 3.295532 2.404765 5.024860 5.970041 6.819922 4.573589 5.682761 6.915011 5.832701 7.938907 3.397996 2.650949 1.480003 3.675091 0.000000 7.552793 5.876711 10.772827 9.878512 3.135408 2.412268 7.300109 4.473482 3.634803 6.958477 8.373287 8.444164 5.492174 6.066783 9.817835 7.837849 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131798 6.451567 8.673379 7.189804 4.522815 4.597102 5.801275 3.273799 3.562714 4.528591 5.889698 6.618249 4.281288 5.612059 6.763194 6.112960 7.522826 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733778 6.992735 9.268066 8.283468 5.790953 4.267867 6.685628 4.300922 2.945827 5.724483 6.058829 7.168431 5.509265 6.412545 6.787549 5.769287 8.296330 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081823 7.234621 8.599130 7.063108 5.752778 5.886601 6.173291 4.258704 4.729147 4.826861 5.902926 6.780911 5.011698 6.280264 6.482493 6.322157 7.485417 4.779623 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685823 7.717201 9.193741 8.168375 6.792035 5.634495 7.006069 5.087345 4.285795 5.958296 6.067673 7.314250 6.089814 7.000471 6.504125 5.987520 8.257377 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369352 7.829836 8.863284 7.574234 6.778512 6.324326 6.768389 5.071946 5.023388 5.548261 5.990973 7.128082 5.873113 6.942137 6.346564 6.261172 7.861076 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685436 5.665846 3.177959 4.520970 3.488246 1.012986 4.038154 2.729837 3.870204 4.361980 2.101444 2.978355 5.174494 3.797594 5.620620 2.071269 2.577691 2.814801 3.837845 2.715349 4.876053 2.893607 3.491132 3.759566 4.233570 4.349188 0.000000 2.442738 4.161076 4.574156 2.682731 4.770221 7.807768 2.160940 3.325235 7.352923 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441132 5.625338 6.039655 6.901560 5.555576 7.639089 4.804055 6.313738 4.933232 6.407300 5.771213 3.571732 0.000000 3.664896 2.970978 2.505408 3.245172 6.460497 8.958169 2.078015 4.927946 8.714863 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074617 7.113341 7.621561 8.082077 7.425741 8.554998 7.381477 7.736801 7.650252 7.989303 7.948570 4.878902 4.024764 0.000000 3.850384 3.087931 6.180970 4.746268 2.436234 6.206812 2.763912 2.064012 6.164479 2.234019 4.739846 4.208508 1.091821 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952565 5.059562 5.106415 5.476296 4.655571 6.202693 5.440638 6.807151 6.475369 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477281 8.167945 9.313497 4.533036 5.945056 8.499755 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761113 7.502677 8.922246 6.634884 9.941313 6.578373 6.298252 6.188319 5.886646 5.827625 5.268929 5.001358 4.040964 6.660081 0.000000 3.774482 5.659902 2.824195 3.861211 8.500937 10.185525 4.191199 6.458019 9.561696 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781950 8.507187 8.517962 9.616710 7.854025 10.436480 7.780058 7.699032 7.553851 7.466733 7.392153 5.984187 5.161349 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982556 2.915145 8.082509 9.973104 3.897946 6.003203 9.234967 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611985 7.366655 8.144922 8.087520 9.391334 7.238183 10.320380 6.875809 7.196428 6.457787 6.793917 6.411879 5.570050 4.089042 3.599504 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179320 5.053664 7.203797 8.473479 3.778235 5.328537 8.064409 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463842 7.038338 7.180087 7.919625 6.887131 8.596493 7.207099 6.762762 7.398448 6.963497 7.280116 4.836300 5.400484 2.499362 6.057358 3.005474 2.549832 3.757162 0.000000 2.964073 4.581535 5.223771 5.457531 6.692979 7.353383 4.060119 4.591698 6.731025 4.223502 2.183084 3.519104 4.713207 4.277445 2.784022 1.094014 4.756720 5.728255 6.036209 5.882088 6.990866 5.403997 7.913516 5.810957 5.102440 5.930197 5.235722 5.655464 3.835869 5.129470 3.645827 5.801254 2.537298 3.187614 3.766933 1.771938 0.000000 3.037182 2.849530 4.855290 5.030364 5.480075 6.822005 2.928039 3.658964 6.502691 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720085 5.306793 5.579122 6.185966 5.471100 6.859287 5.846094 5.583473 6.293255 6.047136 6.387342 3.220822 4.506192 2.641258 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044016 6.120384 11.121679 10.426434 4.005385 2.676881 7.758943 5.106591 3.978567 7.560039 8.683288 8.796378 6.121417 6.481264 10.118218 7.967546 10.213386 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542041 6.479173 7.903459 7.851286 8.481094 5.395498 8.332806 8.791417 6.221414 10.207638 10.662011 10.715635 8.635032 8.011188 6.964385 0.000000 8.389594 6.832037 11.691113 10.674152 3.692457 2.750680 8.173342 5.268054 4.021000 7.741345 9.327385 9.377418 6.269338 6.966680 10.762786 8.863252 10.666517 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643883 8.005598 8.424347 5.714325 8.329497 9.535267 6.120034 10.880720 11.420408 11.213462 9.650624 8.923564 7.901692 1.768414 0.000000 7.230853 5.131325 10.119847 9.225602 2.434505 3.313930 6.642233 4.084419 4.363127 6.407773 7.966490 7.850561 4.876126 5.365369 9.458028 7.524517 9.142273 2.860967 2.801678 4.118959 2.115801 5.449079 1.088696 5.950336 6.511804 7.319101 7.780866 8.134451 4.668830 7.058813 7.932919 4.747101 9.697527 10.037779 9.921035 8.251161 7.747011 6.511483 1.789067 1.774683 0.000000 4.417112 6.250742 8.723196 7.089995 3.844023 4.607546 5.662006 3.022416 3.833280 4.362783 6.185412 6.667835 3.922143 5.392891 7.175143 6.508715 7.518686 3.066142 3.033816 2.723573 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994374 4.520769 7.437235 4.052907 7.142222 8.174790 7.218746 7.597571 6.373256 6.135850 6.305476 5.798426 5.471131 0.000000 5.368601 7.189150 9.731082 8.946922 6.150666 3.998346 7.169405 4.773802 2.745386 6.372147 6.450435 7.592083 6.043785 6.775413 7.199574 5.904308 8.829215 4.956758 3.974888 2.693357 4.567793 2.154076 5.980816 3.404155 1.084873 3.877859 2.156806 3.404426 3.949188 7.074634 8.032465 6.786109 6.663767 8.020093 7.739436 6.812363 5.164706 5.662297 6.175990 6.600784 6.494546 4.301900 0.000000 4.324678 7.612863 8.581887 6.850069 6.093550 6.724050 6.311701 4.714859 5.644696 4.887402 6.198835 6.942011 5.228143 6.562254 6.691282 6.846307 7.442058 5.266351 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373688 4.750800 7.894968 5.513043 6.486987 7.780863 6.489030 7.909340 6.558525 6.868287 8.637673 8.240221 7.880300 2.471967 4.963366 0.000000 5.295459 8.407014 9.607109 8.760089 7.764652 6.329412 7.697385 5.996366 4.977017 6.746079 6.466422 7.837772 6.967995 7.744419 6.718761 6.278832 8.766720 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157132 5.081227 7.226787 8.462477 7.752531 5.956532 7.619751 7.064150 7.162629 5.395542 6.454275 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791732 8.592290 9.039697 7.753908 7.744668 7.399221 7.311107 5.974517 6.082193 6.093830 6.340040 7.528475 6.630298 7.652289 6.447170 6.739289 8.094511 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253618 6.201640 8.396139 7.230476 5.854416 7.491405 6.399202 7.704750 6.105157 7.015366 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597643 5.028258 2.267295 0.000000 5.388949 3.982743 8.327571 7.102753 0.000000 7.142253 6.804390 11.075423 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258695 6.742781 5.592443 2.275910 4.577169 3.290582 0.000000 6.431038 6.948467 10.674017 9.661682 4.625239 1.404520 7.481194 4.340925 0.000000 1.851564 3.293841 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940025 3.309002 3.276948 6.362403 8.193769 2.419780 4.298644 7.631878 2.744691 0.000000 2.766845 3.215559 2.382164 2.402593 6.131002 8.697580 1.458099 4.434686 8.336696 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405989 2.781076 5.944650 2.111065 1.433586 5.772227 1.561894 3.779813 3.463975 0.000000 3.304528 1.214221 4.758656 4.116506 3.715159 6.739994 1.382108 2.569830 6.688953 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415518 3.177051 3.505779 7.818467 9.449821 3.735911 5.692532 8.750975 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733979 4.357388 4.709824 6.351996 7.606892 3.191687 4.352910 7.128440 3.663745 1.537148 2.560012 4.179796 3.469867 2.515957 0.000000 3.602786 4.516615 1.256072 1.258200 7.229203 10.062044 2.501804 5.631325 9.645189 3.259795 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544176 3.891552 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627492 5.682832 2.443543 3.495057 7.041083 5.535111 6.880628 0.000000 5.252072 5.022018 9.098608 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403790 6.744858 3.769561 4.738044 7.733187 6.091387 8.022445 1.486745 0.000000 5.220731 5.959454 9.487288 8.381733 3.720824 2.171061 6.267820 3.112667 1.317485 5.405242 6.519614 7.166640 4.535732 5.556001 7.670854 6.184220 8.420212 2.675332 1.440424 0.000000 6.543699 5.723896 10.210004 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546440 7.840249 4.903176 5.682840 8.908090 7.057883 9.179959 2.525234 1.374049 2.216952 0.000000 4.469154 6.311521 9.013504 7.817073 4.538434 3.579911 6.077765 3.295539 2.404764 5.024876 5.970047 6.819929 4.573600 5.682763 6.915020 5.832699 7.938921 3.398001 2.650951 1.480003 3.675092 0.000000 7.552812 5.876728 10.772844 9.878511 3.135404 2.412267 7.300118 4.473483 3.634802 6.958478 8.373320 8.444185 5.492170 6.066792 9.817870 7.837900 9.786675 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673362 7.189802 4.522817 4.597104 5.801265 3.273793 3.562717 4.528586 5.889671 6.618232 4.281289 5.612048 6.763165 6.112927 7.522814 3.532609 3.253399 2.508116 4.449107 1.404131 5.814320 0.000000 4.733822 6.992733 9.268100 8.283518 5.790964 4.267864 6.685656 4.300941 2.945821 5.724522 6.058861 7.168461 5.509290 6.412559 6.787588 5.769302 8.296370 4.593950 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081797 7.234606 8.599114 7.063116 5.752784 5.886602 6.173287 4.258705 4.729149 4.826865 5.902892 6.780893 5.011707 6.280257 6.482454 6.322110 7.485409 4.779626 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685865 7.717199 9.193776 8.168435 6.792047 5.634491 7.006100 5.087365 4.285789 5.958340 6.067698 7.314280 6.089844 7.000486 6.504157 5.987520 8.257421 5.607044 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369362 7.829828 8.863294 7.574275 6.778522 6.324325 6.768405 5.071959 5.023386 5.548290 5.990966 7.128088 5.873136 6.942144 6.346555 6.261141 7.861097 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708993 3.653509 6.685443 5.665859 3.177958 4.520975 3.488251 1.012986 4.038158 2.729848 3.870216 4.361987 2.101445 2.978351 5.174508 3.797602 5.620630 2.071269 2.577692 2.814804 3.837848 2.715353 4.876056 2.893594 3.491152 3.759559 4.233589 4.349196 0.000000 2.442739 4.161076 4.574155 2.682731 4.770202 7.807771 2.160940 3.325236 7.352934 1.087481 3.446193 3.056287 2.278106 2.956529 4.375690 4.591221 3.318431 4.441124 5.625337 6.039665 6.901556 5.555598 7.639079 4.804061 6.313786 4.933252 6.407359 5.771260 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460512 8.958189 2.078015 4.927951 8.714877 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074629 7.113354 7.621571 8.082098 7.425744 8.555025 7.381457 7.736822 7.650230 7.989321 7.948567 4.878906 4.024763 0.000000 3.850384 3.087931 6.180968 4.746263 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234070 5.023217 2.564144 4.019629 4.952569 5.059550 5.106432 5.476277 4.655587 6.202722 5.440667 6.807189 6.475407 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250992 4.477282 8.167955 9.313539 4.533036 5.945065 8.499790 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720185 3.958402 7.264477 7.761137 7.502699 8.922282 6.634892 9.941355 6.578338 6.298291 6.188268 5.886673 5.827604 5.268945 5.001356 4.040965 6.660080 0.000000 3.774482 5.659900 2.824187 3.861211 8.500948 10.185562 4.191199 6.458028 9.561725 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781964 8.507208 8.517981 9.616743 7.854032 10.436520 7.780027 7.699065 7.553810 7.466758 7.392139 5.984199 5.161347 3.016841 6.774011 1.774277 0.000000 2.938697 5.908078 2.982549 2.915147 8.082508 9.973134 3.897945 6.003210 9.234995 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611983 7.366661 8.144938 8.087539 9.391358 7.238197 10.320405 6.875786 7.196476 6.457758 6.793964 6.411888 5.570066 4.089039 3.599504 6.159131 1.775809 1.770823 0.000000 3.789868 4.128435 4.179316 5.053665 7.203826 8.473522 3.778237 5.328549 8.064436 4.521231 2.167101 2.858639 5.048273 4.087726 2.729770 1.096631 4.038302 6.463866 7.038366 7.180104 7.919669 6.887127 8.596550 7.207065 6.762773 7.398400 6.963492 7.280082 4.836307 5.400485 2.499363 6.057361 3.005474 2.549831 3.757161 0.000000 2.964073 4.581530 5.223767 5.457534 6.693004 7.353430 4.060120 4.591709 6.731056 4.223503 2.183084 3.519104 4.713209 4.277444 2.784024 1.094014 4.756720 5.728278 6.036238 5.882107 6.990912 5.403992 7.913572 5.810917 5.102452 5.930138 5.235713 5.655418 3.835877 5.129471 3.645827 5.801256 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849526 4.855286 5.030365 5.480107 6.822043 2.928040 3.658977 6.502714 3.465142 2.193253 2.753126 3.570386 2.769769 3.481866 1.092793 4.278680 4.720111 5.306821 5.579137 6.186007 5.471097 6.859340 5.846066 5.583482 6.293215 6.047131 6.387314 3.220827 4.506194 2.641256 4.609486 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044032 6.120380 11.121688 10.426427 4.005371 2.676886 7.758940 5.106581 3.978569 7.560032 8.683316 8.796389 6.121400 6.481257 10.118251 7.967593 10.213390 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395493 8.332789 8.791433 6.221381 10.207681 10.662048 10.715659 8.635085 8.011244 6.964430 0.000000 8.389615 6.832066 11.691136 10.674158 3.692468 2.750671 8.173359 5.268064 4.020994 7.741353 9.327419 9.377444 6.269345 6.966700 10.762821 8.863304 10.666535 3.947785 3.297257 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005597 8.424351 5.714334 8.329494 9.535300 6.120030 10.880760 11.420448 11.213487 9.650681 8.923618 7.901746 1.768414 0.000000 7.230873 5.131358 10.119869 9.225600 2.434496 3.313930 6.642246 4.084422 4.363127 6.407774 7.966528 7.850587 4.876123 5.365387 9.458066 7.524578 9.142288 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780873 8.134456 4.668837 7.058799 7.932956 4.747077 9.697572 10.037824 9.921061 8.251229 7.747076 6.511548 1.789067 1.774684 0.000000 4.417065 6.250721 8.723158 7.089965 3.844018 4.607551 5.661977 3.022396 3.833286 4.362753 6.185367 6.667798 3.922126 5.392869 7.175094 6.508672 7.518651 3.066132 3.033812 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994346 4.520744 7.437200 4.052909 7.142169 8.174742 7.218698 7.597529 6.373208 6.135815 6.305472 5.798440 5.471124 0.000000 5.368663 7.189154 9.731133 8.946984 6.150677 3.998339 7.169444 4.773826 2.745375 6.372194 6.450488 7.592129 6.043814 6.775434 7.199639 5.904348 8.829270 4.956772 3.974893 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949215 7.074688 8.032502 6.786137 6.663836 8.020153 7.739507 6.812400 5.164749 5.662326 6.175990 6.600778 6.494557 4.301900 0.000000 4.324626 7.612844 8.581850 6.850057 6.093553 6.724052 6.311682 4.714853 5.644699 4.887390 6.198778 6.941975 5.228144 6.562240 6.691213 6.846242 7.442029 5.266350 5.314085 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373674 4.750805 7.894929 5.513068 6.486905 7.780794 6.488969 7.909274 6.558447 6.868235 8.637669 8.240233 7.880297 2.471966 4.963365 0.000000 5.295519 8.407017 9.607162 8.760168 7.764667 6.329406 7.697427 5.996391 4.977009 6.746134 6.466464 7.837815 6.968031 7.744441 6.718815 6.278845 8.766781 6.556694 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081253 7.226858 8.462507 7.752574 5.956584 7.619797 7.064222 7.162636 5.395546 6.454278 8.551800 8.830819 8.630211 4.964877 2.481110 4.302582 0.000000 4.791740 8.592283 9.039708 7.753955 7.744680 7.399219 7.311124 5.974531 6.082190 6.093862 6.340027 7.528481 6.630323 7.652296 6.447154 6.739250 8.094535 6.678895 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253627 6.201694 8.396134 7.230519 5.854383 7.491384 6.399208 7.704706 6.105100 7.015332 9.563237 9.499364 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243724 0.000000 3.597639 5.028258 2.267295 0.000000 5.388949 3.982718 8.327568 7.102764 0.000000 7.142231 6.804388 11.075406 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772609 7.734959 0.000000 3.199206 3.258696 6.742777 5.592440 2.275910 4.577166 3.290579 0.000000 6.431016 6.948472 10.674002 9.661666 4.625240 1.404520 7.481186 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940028 3.309006 3.276946 6.362392 8.193740 2.419780 4.298636 7.631855 2.744691 0.000000 2.766845 3.215560 2.382165 2.402593 6.130994 8.697562 1.458099 4.434680 8.336682 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781079 5.944650 2.111065 1.433586 5.772225 1.561893 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715146 6.739989 1.382108 2.569829 6.688951 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818459 9.449788 3.735911 5.692524 8.750947 3.948462 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733982 4.357392 4.709822 6.351972 7.606854 3.191687 4.352899 7.128415 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258201 7.229204 10.062028 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891541 7.984821 6.810816 1.235257 3.643650 4.453906 1.363587 3.730521 3.818781 5.627479 5.682824 2.443544 3.495050 7.041072 5.535090 6.880624 0.000000 5.252060 5.022014 9.098598 8.000445 2.379786 2.218736 5.666351 2.420078 2.275991 4.966741 6.403773 6.744846 3.769561 4.738040 7.733168 6.091361 8.022437 1.486745 0.000000 5.220715 5.959458 9.487277 8.381720 3.720823 2.171061 6.267813 3.112664 1.317485 5.405232 6.519598 7.166629 4.535728 5.556000 7.670835 6.184204 8.420200 2.675331 1.440424 0.000000 6.543682 5.723888 10.209989 9.227131 2.964082 1.344400 6.762607 3.643948 2.248747 6.214947 7.546414 7.840232 4.903178 5.682835 8.908061 7.057845 9.179947 2.525235 1.374048 2.216952 0.000000 4.469141 6.311529 9.013496 7.817053 4.538429 3.579912 6.077757 3.295533 2.404765 5.024861 5.970041 6.819922 4.573590 5.682761 6.915011 5.832701 7.938908 3.397996 2.650950 1.480003 3.675091 0.000000 7.552794 5.876712 10.772827 9.878511 3.135408 2.412268 7.300110 4.473482 3.634803 6.958477 8.373289 8.444165 5.492174 6.066783 9.817837 7.837852 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131796 6.451566 8.673378 7.189804 4.522815 4.597102 5.801274 3.273798 3.562714 4.528590 5.889696 6.618248 4.281288 5.612058 6.763193 6.112959 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733780 6.992735 9.268068 8.283470 5.790954 4.267867 6.685629 4.300923 2.945827 5.724485 6.058831 7.168433 5.509266 6.412546 6.787551 5.769288 8.296332 4.593939 3.789044 2.495668 4.639916 1.403886 6.107631 2.423329 0.000000 4.081821 7.234620 8.599130 7.063108 5.752778 5.886601 6.173291 4.258704 4.729147 4.826861 5.902925 6.780910 5.011698 6.280263 6.482492 6.322154 7.485417 4.779623 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685825 7.717201 9.193743 8.168378 6.792036 5.634495 7.006071 5.087346 4.285795 5.958298 6.067674 7.314252 6.089816 7.000471 6.504127 5.987521 8.257379 5.607033 5.009206 3.777656 5.969533 2.426678 7.439678 2.794281 1.394350 2.418139 0.000000 4.369352 7.829835 8.863285 7.574236 6.778512 6.324326 6.768390 5.071947 5.023388 5.548262 5.990973 7.128082 5.873114 6.942138 6.346564 6.261170 7.861077 5.686774 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708978 3.653520 6.685436 5.665846 3.177959 4.520970 3.488247 1.012986 4.038154 2.729838 3.870205 4.361980 2.101444 2.978355 5.174495 3.797595 5.620620 2.071269 2.577691 2.814801 3.837845 2.715349 4.876053 2.893606 3.491133 3.759565 4.233570 4.349188 0.000000 2.442738 4.161076 4.574156 2.682731 4.770220 7.807768 2.160940 3.325235 7.352924 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441131 5.625338 6.039656 6.901560 5.555577 7.639089 4.804055 6.313741 4.933233 6.407303 5.771215 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460498 8.958170 2.078015 4.927946 8.714864 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074617 7.113341 7.621561 8.082078 7.425741 8.554999 7.381476 7.736802 7.650251 7.989304 7.948570 4.878902 4.024764 0.000000 3.850384 3.087931 6.180970 4.746268 2.436234 6.206811 2.763912 2.064012 6.164479 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234069 5.023220 2.564152 4.019634 4.952565 5.059562 5.106416 5.476296 4.655572 6.202694 5.440639 6.807153 6.475371 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167945 9.313500 4.533036 5.945056 8.499757 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761114 7.502678 8.922248 6.634885 9.941315 6.578371 6.298255 6.188317 5.886648 5.827624 5.268930 5.001358 4.040964 6.660081 0.000000 3.774482 5.659902 2.824195 3.861210 8.500937 10.185527 4.191199 6.458020 9.561698 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781951 8.507187 8.517963 9.616711 7.854026 10.436482 7.780056 7.699033 7.553849 7.466735 7.392152 5.984188 5.161349 3.016840 6.774013 1.774276 0.000000 2.938696 5.908080 2.982556 2.915145 8.082508 9.973105 3.897946 6.003203 9.234968 3.939041 2.181423 2.864346 5.371653 5.100159 1.091261 3.476098 2.611985 7.366655 8.144923 8.087521 9.391335 7.238183 10.320381 6.875808 7.196430 6.457785 6.793919 6.411880 5.570051 4.089042 3.599504 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179320 5.053664 7.203798 8.473482 3.778235 5.328538 8.064410 4.521230 2.167101 2.858638 5.048270 4.087724 2.729771 1.096631 4.038303 6.463842 7.038339 7.180088 7.919627 6.887131 8.596496 7.207097 6.762762 7.398446 6.963497 7.280115 4.836301 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581535 5.223771 5.457531 6.692979 7.353386 4.060119 4.591698 6.731027 4.223503 2.183084 3.519104 4.713208 4.277445 2.784022 1.094014 4.756720 5.728256 6.036210 5.882089 6.990869 5.403997 7.913518 5.810955 5.102441 5.930194 5.235722 5.655461 3.835869 5.129471 3.645827 5.801255 2.537298 3.187614 3.766933 1.771938 0.000000 3.037182 2.849530 4.855290 5.030364 5.480076 6.822007 2.928040 3.658965 6.502692 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720086 5.306794 5.579123 6.185968 5.471100 6.859290 5.846093 5.583474 6.293253 6.047136 6.387341 3.220822 4.506193 2.641258 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044018 6.120384 11.121680 10.426435 4.005385 2.676881 7.758944 5.106591 3.978567 7.560040 8.683290 8.796379 6.121417 6.481264 10.118220 7.967549 10.213387 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542041 6.479173 7.903459 7.851286 8.481094 5.395499 8.332806 8.791418 6.221414 10.207641 10.662013 10.715637 8.635035 8.011191 6.964388 0.000000 8.389595 6.832037 11.691114 10.674151 3.692457 2.750679 8.173342 5.268054 4.021000 7.741345 9.327386 9.377419 6.269338 6.966680 10.762788 8.863255 10.666517 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714325 8.329497 9.535268 6.120033 10.880722 11.420410 11.213462 9.650627 8.923566 7.901695 1.768414 0.000000 7.230854 5.131326 10.119847 9.225602 2.434505 3.313930 6.642233 4.084419 4.363127 6.407773 7.966491 7.850562 4.876126 5.365370 9.458029 7.524520 9.142273 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950336 6.511805 7.319101 7.780866 8.134452 4.668831 7.058813 7.932921 4.747100 9.697529 10.037780 9.921036 8.251163 7.747014 6.511485 1.789067 1.774683 0.000000 4.417110 6.250741 8.723194 7.089993 3.844023 4.607546 5.662004 3.022415 3.833280 4.362781 6.185409 6.667833 3.922142 5.392890 7.175140 6.508713 7.518684 3.066142 3.033816 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994372 4.520767 7.437233 4.052907 7.142219 8.174787 7.218744 7.597568 6.373254 6.135848 6.305476 5.798427 5.471131 0.000000 5.368605 7.189151 9.731085 8.946925 6.150666 3.998345 7.169407 4.773804 2.745385 6.372150 6.450438 7.592085 6.043787 6.775414 7.199577 5.904310 8.829218 4.956759 3.974888 2.693357 4.567793 2.154076 5.980816 3.404155 1.084873 3.877859 2.156806 3.404426 3.949189 7.074637 8.032467 6.786110 6.663770 8.020096 7.739439 6.812365 5.164708 5.662299 6.175989 6.600784 6.494547 4.301900 0.000000 4.324676 7.612862 8.581885 6.850069 6.093550 6.724050 6.311700 4.714858 5.644696 4.887401 6.198832 6.942009 5.228143 6.562253 6.691278 6.846304 7.442056 5.266351 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373687 4.750800 7.894966 5.513044 6.486983 7.780859 6.489027 7.909337 6.558521 6.868285 8.637673 8.240222 7.880300 2.471967 4.963366 0.000000 5.295462 8.407014 9.607112 8.760093 7.764653 6.329412 7.697387 5.996367 4.977017 6.746082 6.466424 7.837774 6.967997 7.744420 6.718764 6.278833 8.766723 6.556680 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081228 7.226791 8.462479 7.752533 5.956535 7.619754 7.064154 7.162630 5.395542 6.454275 8.551800 8.830822 8.630201 4.964877 2.481111 4.302582 0.000000 4.791733 8.592290 9.039698 7.753910 7.744669 7.399221 7.311107 5.974518 6.082193 6.093832 6.340039 7.528476 6.630299 7.652289 6.447169 6.739287 8.094513 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253618 6.201642 8.396139 7.230478 5.854414 7.491404 6.399203 7.704748 6.105154 7.015364 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8774,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1462;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309827 0.000000 4.638644 5.243729 0.000000 3.597644 5.028257 2.267295 0.000000 5.388949 3.982752 8.327573 7.102748 0.000000 7.142259 6.804395 11.075430 10.126938 4.248997 0.000000 2.634602 2.377793 3.561928 2.762412 4.772614 7.734972 0.000000 3.199214 3.258696 6.742783 5.592443 2.275909 4.577169 3.290583 0.000000 6.431043 6.948471 10.674024 9.661685 4.625239 1.404520 7.481198 4.340926 0.000000 1.851564 3.293841 4.473807 3.037353 4.290466 7.110017 1.460853 2.571363 6.691828 0.000000 1.897131 3.940025 3.309001 3.276949 6.362408 8.193779 2.419780 4.298647 7.631887 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131005 8.697587 1.458099 4.434688 8.336703 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405987 2.781076 5.944650 2.111065 1.433585 5.772228 1.561894 3.779813 3.463976 0.000000 3.304527 1.214221 4.758656 4.116504 3.715164 6.739997 1.382108 2.569830 6.688956 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177049 3.505781 7.818470 9.449833 3.735911 5.692535 8.750985 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733979 4.357387 4.709825 6.352006 7.606907 3.191687 4.352915 7.128454 3.663746 1.537148 2.560012 4.179798 3.469868 2.515956 0.000000 3.602786 4.516615 1.256072 1.258200 7.229203 10.062049 2.501803 5.631325 9.645194 3.259794 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544178 3.891558 7.984829 6.810812 1.235257 3.643650 4.453912 1.363587 3.730521 3.818779 5.627497 5.682836 2.443543 3.495060 7.041088 5.535121 6.880629 0.000000 5.252075 5.022023 9.098612 8.000449 2.379785 2.218736 5.666359 2.420079 2.275991 4.966745 6.403798 6.744863 3.769562 4.738047 7.733194 6.091398 8.022448 1.486745 0.000000 5.220734 5.959457 9.487292 8.381735 3.720824 2.171061 6.267823 3.112668 1.317485 5.405243 6.519621 7.166645 4.535733 5.556004 7.670861 6.184231 8.420215 2.675332 1.440424 0.000000 6.543703 5.723902 10.210010 9.227135 2.964078 1.344400 6.762618 3.643949 2.248746 6.214950 7.546450 7.840255 4.903176 5.682844 8.908100 7.057898 9.179962 2.525234 1.374049 2.216952 0.000000 4.469158 6.311523 9.013508 7.817076 4.538434 3.579911 6.077768 3.295542 2.404764 5.024879 5.970052 6.819934 4.573602 5.682765 6.915025 5.832706 7.938924 3.398002 2.650951 1.480003 3.675092 0.000000 7.552816 5.876737 10.772851 9.878510 3.135403 2.412267 7.300121 4.473482 3.634802 6.958478 8.373330 8.444192 5.492169 6.066797 9.817881 7.837917 9.786679 3.235514 2.631025 3.696266 1.486243 5.137489 0.000000 4.131767 6.451548 8.673355 7.189796 4.522815 4.597105 5.801260 3.273792 3.562718 4.528581 5.889664 6.618226 4.281286 5.612044 6.763157 6.112922 7.522807 3.532608 3.253398 2.508116 4.449106 1.404131 5.814320 0.000000 4.733835 6.992740 9.268113 8.283531 5.790967 4.267862 6.685667 4.300948 2.945818 5.724532 6.058876 7.168474 5.509298 6.412567 6.787603 5.769316 8.296383 4.593954 3.789050 2.495667 4.639917 1.403886 6.107633 2.423329 0.000000 4.081789 7.234603 8.599105 7.063111 5.752783 5.886603 6.173282 4.258705 4.729150 4.826862 5.902883 6.780887 5.011706 6.280254 6.482443 6.322102 7.485402 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685878 7.717205 9.193788 8.168450 6.792050 5.634490 7.006111 5.087372 4.285787 5.958351 6.067710 7.314292 6.089853 7.000493 6.504171 5.987530 8.257434 5.607048 5.009211 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369365 7.829829 8.863296 7.574282 6.778524 6.324325 6.768409 5.071963 5.023386 5.548295 5.990967 7.128091 5.873141 6.942146 6.346555 6.261139 7.861100 5.686784 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708997 3.653507 6.685446 5.665862 3.177958 4.520975 3.488253 1.012986 4.038160 2.729850 3.870220 4.361990 2.101445 2.978350 5.174513 3.797607 5.620633 2.071269 2.577693 2.814805 3.837848 2.715356 4.876056 2.893592 3.491160 3.759559 4.233597 4.349201 0.000000 2.442738 4.161077 4.574154 2.682729 4.770197 7.807770 2.160940 3.325236 7.352934 1.087481 3.446193 3.056286 2.278106 2.956528 4.375688 4.591221 3.318429 4.441121 5.625335 6.039665 6.901554 5.555601 7.639075 4.804056 6.313796 4.933251 6.407371 5.771267 3.571747 0.000000 3.664896 2.970979 2.505408 3.245170 6.460518 8.958199 2.078015 4.927954 8.714886 3.368519 2.188506 1.092690 4.011144 2.763952 3.128965 2.568132 2.177005 6.074635 7.113362 7.621577 8.082108 7.425749 8.555036 7.381452 7.736835 7.650223 7.989332 7.948569 4.878909 4.024763 0.000000 3.850384 3.087931 6.180966 4.746259 2.436215 6.206802 2.763909 2.064010 6.164479 2.234017 4.739845 4.208504 1.091820 2.223537 6.100997 5.234072 5.023214 2.564142 4.019628 4.952569 5.059547 5.106435 5.476272 4.655588 6.202730 5.440670 6.807199 6.475414 2.945744 2.511764 4.744187 0.000000 3.010240 6.055930 4.250991 4.477284 8.167959 9.313552 4.533036 5.945068 8.499801 4.531817 2.174707 3.548650 5.693022 5.411880 1.094254 2.720184 3.958402 7.264482 7.761144 7.502707 8.922293 6.634897 9.941366 6.578330 6.298307 6.188255 5.886686 5.827602 5.268950 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824185 3.861213 8.500953 10.185575 4.191199 6.458031 9.561736 4.711182 2.160433 2.832056 5.879590 5.183866 1.094032 2.786638 2.970079 7.781969 8.507216 8.517989 9.616754 7.854037 10.436532 7.780020 7.699081 7.553799 7.466771 7.392139 5.984204 5.161346 3.016841 6.774011 1.774277 0.000000 2.938697 5.908078 2.982547 2.915149 8.082509 9.973143 3.897945 6.003212 9.235003 3.939039 2.181423 2.864345 5.371653 5.100157 1.091261 3.476098 2.611983 7.366664 8.144943 8.087545 9.391364 7.238202 10.320412 6.875778 7.196491 6.457748 6.793979 6.411890 5.570070 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789869 4.128437 4.179315 5.053666 7.203837 8.473540 3.778237 5.328554 8.064450 4.521232 2.167101 2.858639 5.048275 4.087728 2.729770 1.096631 4.038302 6.463876 7.038379 7.180116 7.919686 6.887134 8.596570 7.207060 6.762787 7.398391 6.963501 7.280080 4.836312 5.400485 2.499363 6.057362 3.005473 2.549830 3.757161 0.000000 2.964073 4.581530 5.223765 5.457535 6.693014 7.353448 4.060120 4.591714 6.731072 4.223503 2.183084 3.519104 4.713211 4.277444 2.784024 1.094014 4.756720 5.728288 6.036251 5.882119 6.990929 5.403999 7.913591 5.810912 5.102467 5.930129 5.235722 5.655415 3.835882 5.129471 3.645827 5.801258 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849527 4.855286 5.030365 5.480119 6.822059 2.928041 3.658983 6.502727 3.465143 2.193253 2.753126 3.570389 2.769770 3.481866 1.092793 4.278680 4.720122 5.306834 5.579148 6.186023 5.471103 6.859358 5.846063 5.583494 6.293209 6.047139 6.387313 3.220831 4.506195 2.641256 4.609489 3.751007 3.773206 4.338498 1.771825 1.771111 0.000000 8.044036 6.120386 11.121696 10.426426 4.005369 2.676887 7.758943 5.106579 3.978569 7.560031 8.683326 8.796397 6.121398 6.481260 10.118263 7.967611 10.213394 4.007651 3.337702 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903456 7.851285 8.481093 5.395491 8.332785 8.791444 6.221374 10.207695 10.662063 10.715667 8.635106 8.011263 6.964448 0.000000 8.389619 6.832075 11.691143 10.674156 3.692469 2.750670 8.173362 5.268064 4.020994 7.741353 9.327429 9.377451 6.269346 6.966706 10.762831 8.863320 10.666538 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252445 6.690386 7.643893 8.005596 8.424351 5.714334 8.329491 9.535312 6.120026 10.880770 11.420459 11.213493 9.650700 8.923636 7.901764 1.768414 0.000000 7.230877 5.131368 10.119876 9.225599 2.434495 3.313930 6.642249 4.084421 4.363127 6.407773 7.966538 7.850595 4.876122 5.365393 9.458077 7.524596 9.142291 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511814 7.319100 7.780875 8.134456 4.668837 7.058795 7.932968 4.747071 9.697583 10.037836 9.921067 8.251249 7.747094 6.511567 1.789067 1.774684 0.000000 4.417050 6.250714 8.723143 7.089949 3.844013 4.607553 5.661965 3.022389 3.833289 4.362740 6.185354 6.667785 3.922118 5.392860 7.175079 6.508663 7.518636 3.066127 3.033810 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994339 4.520730 7.437189 4.052904 7.142155 8.174727 7.218683 7.597519 6.373200 6.135808 6.305471 5.798442 5.471121 0.000000 5.368681 7.189165 9.731153 8.947003 6.150682 3.998337 7.169459 4.773835 2.745371 6.372208 6.450510 7.592148 6.043824 6.775446 7.199663 5.904371 8.829289 4.956777 3.974895 2.693357 4.567795 2.154076 5.980818 3.404154 1.084873 3.877859 2.156806 3.404426 3.949226 7.074701 8.032522 6.786146 6.663861 8.020177 7.739530 6.812423 5.164774 5.662346 6.175991 6.600776 6.494560 4.301900 0.000000 4.324610 7.612837 8.581832 6.850044 6.093551 6.724053 6.311672 4.714851 5.644700 4.887380 6.198761 6.941960 5.228140 6.562232 6.691192 6.846227 7.442014 5.266348 5.314084 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373670 4.750796 7.894915 5.513069 6.486882 7.780774 6.488948 7.909258 6.558430 6.868223 8.637668 8.240234 7.880295 2.471966 4.963365 0.000000 5.295537 8.407025 9.607181 8.760190 7.764671 6.329405 7.697442 5.996400 4.977007 6.746150 6.466482 7.837833 6.968042 7.744452 6.718836 6.278860 8.766801 6.556699 5.909140 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081263 7.226875 8.462524 7.752585 5.956605 7.619818 7.064245 7.162651 5.395561 6.454290 8.551801 8.830818 8.630213 4.964877 2.481110 4.302582 0.000000 4.791742 8.592283 9.039709 7.753963 7.744682 7.399219 7.311128 5.974535 6.082190 6.093868 6.340026 7.528483 6.630328 7.652298 6.447152 6.739246 8.094538 6.678897 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253631 6.201702 8.396135 7.230527 5.854378 7.491381 6.399208 7.704701 6.105094 7.015329 9.563237 9.499365 9.193084 4.297363 4.301960 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4056;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0015,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0922,2.7992;1.6216,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4557,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726365 0.1133971 0.0914602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028258 2.267295 0.000000 5.388950 3.982716 8.327568 7.102764 0.000000 7.142230 6.804389 11.075405 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772609 7.734958 0.000000 3.199206 3.258696 6.742777 5.592439 2.275910 4.577166 3.290578 0.000000 6.431015 6.948473 10.674001 9.661664 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290476 7.110008 1.460853 2.571359 6.691815 0.000000 1.897130 3.940028 3.309006 3.276946 6.362392 8.193738 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382165 2.402593 6.130994 8.697561 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781079 5.944650 2.111065 1.433586 5.772224 1.561894 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739990 1.382108 2.569829 6.688952 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505778 7.818458 9.449786 3.735911 5.692523 8.750945 3.948463 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357393 4.709822 6.351970 7.606851 3.191686 4.352898 7.128414 3.663744 1.537148 2.560011 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229204 10.062027 2.501803 5.631319 9.645172 3.259794 2.630318 1.563573 4.501082 3.815831 2.882146 3.898999 0.000000 4.544171 3.891541 7.984821 6.810815 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535088 6.880624 0.000000 5.252059 5.022014 9.098597 8.000444 2.379786 2.218736 5.666350 2.420077 2.275991 4.966741 6.403771 6.744846 3.769561 4.738040 7.733167 6.091359 8.022436 1.486745 0.000000 5.220714 5.959459 9.487276 8.381718 3.720823 2.171061 6.267812 3.112663 1.317485 5.405231 6.519598 7.166628 4.535727 5.556000 7.670834 6.184203 8.420198 2.675331 1.440424 0.000000 6.543681 5.723888 10.209988 9.227130 2.964082 1.344400 6.762607 3.643948 2.248747 6.214946 7.546412 7.840231 4.903178 5.682835 8.908060 7.057842 9.179946 2.525235 1.374048 2.216952 0.000000 4.469140 6.311530 9.013495 7.817050 4.538429 3.579912 6.077756 3.295532 2.404765 5.024859 5.970041 6.819922 4.573589 5.682761 6.915011 5.832702 7.938906 3.397996 2.650949 1.480003 3.675091 0.000000 7.552793 5.876711 10.772827 9.878511 3.135408 2.412268 7.300109 4.473482 3.634803 6.958478 8.373287 8.444164 5.492175 6.066783 9.817835 7.837848 9.786663 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131799 6.451568 8.673379 7.189803 4.522815 4.597102 5.801275 3.273799 3.562714 4.528591 5.889699 6.618250 4.281288 5.612059 6.763196 6.112962 7.522826 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733776 6.992735 9.268065 8.283465 5.790953 4.267868 6.685626 4.300921 2.945827 5.724481 6.058828 7.168430 5.509264 6.412544 6.787547 5.769287 8.296328 4.593938 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081824 7.234621 8.599130 7.063106 5.752778 5.886601 6.173291 4.258704 4.729147 4.826861 5.902928 6.780911 5.011698 6.280264 6.482495 6.322159 7.485417 4.779623 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685821 7.717200 9.193739 8.168372 6.792034 5.634495 7.006067 5.087344 4.285795 5.958294 6.067672 7.314249 6.089813 7.000470 6.504124 5.987520 8.257374 5.607031 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369351 7.829836 8.863283 7.574232 6.778511 6.324327 6.768388 5.071946 5.023389 5.548259 5.990974 7.128081 5.873112 6.942137 6.346564 6.261173 7.861074 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653522 6.685435 5.665845 3.177959 4.520970 3.488246 1.012986 4.038154 2.729837 3.870204 4.361980 2.101444 2.978356 5.174494 3.797594 5.620619 2.071269 2.577691 2.814801 3.837845 2.715348 4.876053 2.893607 3.491130 3.759566 4.233568 4.349187 0.000000 2.442738 4.161076 4.574155 2.682730 4.770221 7.807768 2.160940 3.325235 7.352923 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591220 3.318430 4.441132 5.625338 6.039654 6.901560 5.555575 7.639090 4.804055 6.313736 4.933231 6.407298 5.771210 3.571732 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958169 2.078015 4.927946 8.714863 3.368519 2.188505 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074617 7.113341 7.621561 8.082078 7.425741 8.554998 7.381478 7.736800 7.650253 7.989302 7.948570 4.878903 4.024764 0.000000 3.850384 3.087931 6.180970 4.746267 2.436235 6.206812 2.763912 2.064012 6.164478 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952564 5.059563 5.106414 5.476297 4.655570 6.202691 5.440637 6.807149 6.475367 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477281 8.167945 9.313497 4.533036 5.945056 8.499755 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264463 7.761113 7.502677 8.922245 6.634884 9.941312 6.578374 6.298251 6.188321 5.886645 5.827626 5.268929 5.001358 4.040964 6.660081 0.000000 3.774482 5.659902 2.824196 3.861212 8.500936 10.185525 4.191199 6.458019 9.561696 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970082 7.781950 8.507186 8.517962 9.616709 7.854025 10.436480 7.780059 7.699030 7.553852 7.466732 7.392153 5.984187 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915146 8.082509 9.973104 3.897946 6.003204 9.234967 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611985 7.366655 8.144922 8.087520 9.391334 7.238183 10.320380 6.875810 7.196426 6.457788 6.793915 6.411879 5.570050 4.089043 3.599503 6.159135 1.775808 1.770824 0.000000 3.789868 4.128435 4.179321 5.053665 7.203795 8.473479 3.778234 5.328537 8.064409 4.521229 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463840 7.038337 7.180087 7.919624 6.887132 8.596492 7.207100 6.762761 7.398450 6.963497 7.280118 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692977 7.353383 4.060119 4.591697 6.731025 4.223502 2.183084 3.519104 4.713207 4.277444 2.784022 1.094014 4.756720 5.728254 6.036208 5.882088 6.990865 5.403998 7.913514 5.810959 5.102440 5.930200 5.235723 5.655465 3.835869 5.129470 3.645827 5.801254 2.537298 3.187613 3.766933 1.771938 0.000000 3.037182 2.849530 4.855291 5.030363 5.480073 6.822005 2.928039 3.658963 6.502691 3.465139 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720084 5.306792 5.579122 6.185965 5.471101 6.859286 5.846095 5.583473 6.293256 6.047136 6.387343 3.220822 4.506192 2.641259 4.609482 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044017 6.120386 11.121681 10.426436 4.005386 2.676880 7.758945 5.106592 3.978566 7.560041 8.683288 8.796379 6.121419 6.481266 10.118218 7.967546 10.213387 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851286 8.481095 5.395500 8.332808 8.791419 6.221416 10.207638 10.662012 10.715636 8.635032 8.011187 6.964385 0.000000 8.389594 6.832036 11.691113 10.674150 3.692456 2.750680 8.173341 5.268053 4.021000 7.741344 9.327384 9.377417 6.269338 6.966679 10.762785 8.863251 10.666516 3.947775 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643882 8.005598 8.424347 5.714324 8.329497 9.535267 6.120034 10.880719 11.420407 11.213461 9.650623 8.923562 7.901691 1.768414 0.000000 7.230853 5.131324 10.119846 9.225602 2.434506 3.313930 6.642232 4.084419 4.363127 6.407773 7.966489 7.850560 4.876127 5.365369 9.458027 7.524515 9.142272 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950336 6.511804 7.319101 7.780866 8.134451 4.668830 7.058814 7.932919 4.747102 9.697526 10.037777 9.921034 8.251158 7.747009 6.511481 1.789067 1.774683 0.000000 4.417114 6.250743 8.723197 7.089995 3.844024 4.607545 5.662007 3.022417 3.833279 4.362784 6.185414 6.667836 3.922143 5.392892 7.175145 6.508717 7.518686 3.066143 3.033816 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994374 4.520769 7.437236 4.052907 7.142225 8.174792 7.218749 7.597573 6.373258 6.135852 6.305476 5.798425 5.471131 0.000000 5.368599 7.189150 9.731080 8.946919 6.150665 3.998346 7.169403 4.773801 2.745387 6.372145 6.450433 7.592081 6.043784 6.775412 7.199571 5.904306 8.829212 4.956757 3.974887 2.693358 4.567793 2.154076 5.980816 3.404155 1.084873 3.877859 2.156806 3.404427 3.949186 7.074632 8.032464 6.786107 6.663764 8.020090 7.739433 6.812362 5.164705 5.662296 6.175990 6.600785 6.494546 4.301900 0.000000 4.324680 7.612864 8.581888 6.850069 6.093550 6.724049 6.311701 4.714860 5.644696 4.887402 6.198838 6.942012 5.228143 6.562254 6.691284 6.846310 7.442058 5.266351 5.314086 4.655317 6.549654 3.407442 7.854918 2.149591 3.878514 1.085537 3.403286 2.157446 4.373688 4.750800 7.894969 5.513042 6.486991 7.780866 6.489033 7.909343 6.558528 6.868289 8.637673 8.240220 7.880300 2.471967 4.963366 0.000000 5.295457 8.407014 9.607107 8.760085 7.764652 6.329412 7.697382 5.996365 4.977018 6.746076 6.466420 7.837769 6.967993 7.744418 6.718758 6.278832 8.766717 6.556678 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081226 7.226784 8.462475 7.752529 5.956530 7.619749 7.064147 7.162629 5.395542 6.454274 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791732 8.592290 9.039695 7.753905 7.744668 7.399221 7.311105 5.974517 6.082193 6.093828 6.340040 7.528475 6.630296 7.652288 6.447170 6.739290 8.094509 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253618 6.201637 8.396139 7.230475 5.854417 7.491406 6.399202 7.704752 6.105159 7.015367 9.563239 9.499360 9.193078 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982745 8.327572 7.102751 0.000000 7.142255 6.804393 11.075426 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734969 0.000000 3.199213 3.258696 6.742782 5.592443 2.275909 4.577169 3.290582 0.000000 6.431039 6.948469 10.674020 9.661683 4.625239 1.404520 7.481196 4.340925 0.000000 1.851564 3.293841 4.473807 3.037354 4.290467 7.110016 1.460854 2.571362 6.691827 0.000000 1.897130 3.940025 3.309001 3.276948 6.362405 8.193773 2.419780 4.298645 7.631882 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131003 8.697583 1.458099 4.434687 8.336699 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405988 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715160 6.739995 1.382108 2.569830 6.688955 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818468 9.449826 3.735911 5.692533 8.750979 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733979 4.357388 4.709824 6.352000 7.606898 3.191687 4.352912 7.128447 3.663746 1.537148 2.560012 4.179797 3.469868 2.515957 0.000000 3.602786 4.516615 1.256072 1.258200 7.229203 10.062046 2.501803 5.631325 9.645191 3.259795 2.630318 1.563573 4.501082 3.815831 2.882144 3.898999 0.000000 4.544177 3.891554 7.984828 6.810813 1.235257 3.643650 4.453911 1.363587 3.730521 3.818779 5.627494 5.682834 2.443543 3.495058 7.041085 5.535115 6.880628 0.000000 5.252073 5.022020 9.098609 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403793 6.744860 3.769561 4.738045 7.733190 6.091392 8.022446 1.486745 0.000000 5.220732 5.959456 9.487290 8.381734 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519618 7.166642 4.535732 5.556002 7.670857 6.184226 8.420213 2.675332 1.440424 0.000000 6.543700 5.723899 10.210006 9.227135 2.964078 1.344400 6.762616 3.643949 2.248746 6.214950 7.546444 7.840251 4.903176 5.682842 8.908094 7.057889 9.179960 2.525234 1.374049 2.216952 0.000000 4.469156 6.311522 9.013506 7.817074 4.538434 3.579911 6.077767 3.295540 2.404764 5.024877 5.970050 6.819932 4.573600 5.682764 6.915023 5.832704 7.938922 3.398001 2.650951 1.480003 3.675092 0.000000 7.552813 5.876731 10.772847 9.878511 3.135404 2.412267 7.300119 4.473483 3.634802 6.958478 8.373324 8.444187 5.492170 6.066794 9.817874 7.837907 9.786677 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131773 6.451551 8.673360 7.189799 4.522816 4.597104 5.801264 3.273793 3.562717 4.528584 5.889670 6.618231 4.281287 5.612047 6.763164 6.112927 7.522812 3.532608 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733826 6.992737 9.268106 8.283522 5.790965 4.267863 6.685660 4.300943 2.945820 5.724525 6.058868 7.168467 5.509292 6.412562 6.787594 5.769309 8.296375 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081795 7.234606 8.599112 7.063114 5.752783 5.886602 6.173285 4.258705 4.729149 4.826864 5.902891 6.780892 5.011706 6.280256 6.482452 6.322109 7.485407 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685870 7.717202 9.193781 8.168440 6.792048 5.634491 7.006104 5.087367 4.285788 5.958343 6.067703 7.314285 6.089847 7.000489 6.504164 5.987526 8.257426 5.607045 5.009211 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369363 7.829829 8.863296 7.574277 6.778522 6.324325 6.768407 5.071960 5.023386 5.548291 5.990968 7.128090 5.873137 6.942145 6.346557 6.261143 7.861098 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708995 3.653508 6.685445 5.665860 3.177958 4.520975 3.488252 1.012986 4.038159 2.729848 3.870218 4.361989 2.101445 2.978351 5.174510 3.797605 5.620631 2.071269 2.577692 2.814805 3.837848 2.715354 4.876056 2.893594 3.491155 3.759560 4.233592 4.349198 0.000000 2.442739 4.161076 4.574154 2.682730 4.770201 7.807770 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956528 4.375689 4.591221 3.318430 4.441123 5.625336 6.039665 6.901555 5.555598 7.639078 4.804058 6.313788 4.933251 6.407362 5.771261 3.571745 0.000000 3.664896 2.970978 2.505408 3.245170 6.460514 8.958193 2.078015 4.927953 8.714881 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074631 7.113357 7.621574 8.082102 7.425746 8.555029 7.381456 7.736828 7.650228 7.989326 7.948569 4.878907 4.024763 0.000000 3.850384 3.087931 6.180967 4.746261 2.436218 6.206803 2.763909 2.064010 6.164479 2.234018 4.739845 4.208504 1.091820 2.223537 6.100997 5.234071 5.023215 2.564143 4.019629 4.952569 5.059549 5.106433 5.476275 4.655587 6.202724 5.440666 6.807192 6.475408 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167957 9.313545 4.533036 5.945067 8.499795 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761140 7.502703 8.922286 6.634896 9.941359 6.578337 6.298298 6.188266 5.886680 5.827606 5.268947 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824186 3.861211 8.500950 10.185568 4.191199 6.458029 9.561730 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781966 8.507211 8.517985 9.616747 7.854035 10.436524 7.780027 7.699072 7.553808 7.466765 7.392141 5.984201 5.161346 3.016841 6.774011 1.774277 0.000000 2.938697 5.908078 2.982549 2.915147 8.082509 9.973137 3.897945 6.003211 9.234998 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611983 7.366662 8.144940 8.087542 9.391360 7.238199 10.320408 6.875784 7.196482 6.457755 6.793970 6.411890 5.570068 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128436 4.179315 5.053665 7.203830 8.473529 3.778237 5.328552 8.064443 4.521232 2.167101 2.858639 5.048274 4.087727 2.729770 1.096631 4.038302 6.463870 7.038371 7.180110 7.919676 6.887132 8.596557 7.207065 6.762781 7.398400 6.963498 7.280084 4.836309 5.400485 2.499363 6.057361 3.005474 2.549831 3.757161 0.000000 2.964073 4.581531 5.223766 5.457534 6.693008 7.353437 4.060120 4.591711 6.731064 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728282 6.036244 5.882113 6.990919 5.403997 7.913579 5.810918 5.102461 5.930138 5.235719 5.655420 3.835880 5.129471 3.645827 5.801257 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849527 4.855286 5.030365 5.480112 6.822049 2.928040 3.658979 6.502720 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720115 5.306827 5.579143 6.186013 5.471101 6.859347 5.846066 5.583488 6.293215 6.047136 6.387316 3.220829 4.506195 2.641256 4.609488 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044033 6.120383 11.121691 10.426427 4.005371 2.676886 7.758941 5.106580 3.978569 7.560032 8.683320 8.796392 6.121400 6.481258 10.118256 7.967599 10.213391 4.007652 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903456 7.851285 8.481093 5.395492 8.332788 8.791437 6.221379 10.207686 10.662054 10.715662 8.635093 8.011251 6.964437 0.000000 8.389616 6.832069 11.691138 10.674157 3.692468 2.750670 8.173360 5.268064 4.020994 7.741353 9.327423 9.377446 6.269346 6.966702 10.762825 8.863310 10.666536 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005597 8.424351 5.714334 8.329493 9.535304 6.120029 10.880764 11.420452 11.213489 9.650688 8.923625 7.901753 1.768414 0.000000 7.230874 5.131361 10.119871 9.225600 2.434496 3.313930 6.642247 4.084421 4.363127 6.407774 7.966532 7.850590 4.876123 5.365389 9.458070 7.524584 9.142289 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511812 7.319100 7.780874 8.134456 4.668837 7.058798 7.932960 4.747075 9.697576 10.037828 9.921063 8.251236 7.747083 6.511555 1.789067 1.774684 0.000000 4.417061 6.250719 8.723153 7.089959 3.844016 4.607551 5.661973 3.022393 3.833287 4.362748 6.185364 6.667794 3.922123 5.392866 7.175090 6.508670 7.518646 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994345 4.520739 7.437197 4.052906 7.142166 8.174738 7.218694 7.597527 6.373208 6.135814 6.305472 5.798441 5.471123 0.000000 5.368669 7.189159 9.731141 8.946991 6.150679 3.998338 7.169449 4.773829 2.745374 6.372199 6.450497 7.592136 6.043817 6.775439 7.199648 5.904358 8.829277 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949219 7.074691 8.032510 6.786139 6.663846 8.020163 7.739515 6.812410 5.164760 5.662335 6.175990 6.600777 6.494558 4.301900 0.000000 4.324622 7.612842 8.581844 6.850052 6.093552 6.724052 6.311679 4.714852 5.644699 4.887386 6.198773 6.941971 5.228142 6.562237 6.691207 6.846239 7.442024 5.266349 5.314084 4.655317 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373673 4.750801 7.894925 5.513067 6.486900 7.780789 6.488963 7.909270 6.558444 6.868232 8.637669 8.240233 7.880296 2.471966 4.963365 0.000000 5.295525 8.407021 9.607170 8.760175 7.764668 6.329406 7.697433 5.996394 4.977008 6.746139 6.466472 7.837822 6.968034 7.744446 6.718824 6.278853 8.766789 6.556695 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403386 1.085622 2.157133 5.081256 7.226863 8.462515 7.752577 5.956593 7.619806 7.064231 7.162644 5.395554 6.454285 8.551800 8.830818 8.630212 4.964877 2.481110 4.302582 0.000000 4.791742 8.592284 9.039709 7.753957 7.744680 7.399219 7.311126 5.974532 6.082190 6.093863 6.340029 7.528483 6.630324 7.652297 6.447156 6.739251 8.094537 6.678896 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253629 6.201695 8.396136 7.230521 5.854384 7.491385 6.399209 7.704707 6.105101 7.015333 9.563237 9.499364 9.193084 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726365 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243724 0.000000 3.597639 5.028258 2.267295 0.000000 5.388950 3.982718 8.327568 7.102763 0.000000 7.142232 6.804389 11.075407 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772609 7.734959 0.000000 3.199207 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431016 6.948472 10.674003 9.661665 4.625240 1.404520 7.481186 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940028 3.309006 3.276946 6.362393 8.193741 2.419779 4.298636 7.631856 2.744691 0.000000 2.766845 3.215560 2.382165 2.402593 6.130994 8.697563 1.458099 4.434681 8.336682 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715146 6.739990 1.382108 2.569829 6.688952 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415521 3.177058 3.505777 7.818459 9.449789 3.735911 5.692524 8.750948 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733982 4.357392 4.709822 6.351972 7.606855 3.191686 4.352899 7.128417 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062029 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544172 3.891542 7.984821 6.810815 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627480 5.682824 2.443544 3.495050 7.041073 5.535090 6.880624 0.000000 5.252060 5.022014 9.098598 8.000444 2.379786 2.218736 5.666351 2.420078 2.275991 4.966741 6.403773 6.744847 3.769561 4.738040 7.733169 6.091362 8.022437 1.486745 0.000000 5.220715 5.959459 9.487278 8.381719 3.720823 2.171061 6.267813 3.112663 1.317485 5.405232 6.519599 7.166629 4.535728 5.556000 7.670836 6.184205 8.420199 2.675331 1.440424 0.000000 6.543682 5.723889 10.209990 9.227130 2.964082 1.344400 6.762607 3.643948 2.248747 6.214947 7.546415 7.840233 4.903178 5.682835 8.908062 7.057846 9.179947 2.525235 1.374048 2.216952 0.000000 4.469141 6.311529 9.013496 7.817052 4.538429 3.579912 6.077756 3.295532 2.404765 5.024860 5.970041 6.819922 4.573589 5.682761 6.915012 5.832702 7.938907 3.397996 2.650949 1.480003 3.675091 0.000000 7.552795 5.876713 10.772828 9.878511 3.135408 2.412268 7.300110 4.473483 3.634803 6.958478 8.373290 8.444166 5.492175 6.066784 9.817838 7.837853 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131797 6.451566 8.673378 7.189803 4.522815 4.597102 5.801274 3.273798 3.562714 4.528590 5.889697 6.618249 4.281288 5.612058 6.763193 6.112959 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733779 6.992734 9.268068 8.283469 5.790954 4.267867 6.685628 4.300922 2.945827 5.724484 6.058831 7.168432 5.509266 6.412545 6.787551 5.769288 8.296331 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081821 7.234620 8.599129 7.063107 5.752778 5.886601 6.173291 4.258704 4.729147 4.826861 5.902925 6.780910 5.011698 6.280263 6.482492 6.322155 7.485416 4.779623 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685824 7.717200 9.193742 8.168376 6.792035 5.634495 7.006070 5.087345 4.285795 5.958297 6.067674 7.314251 6.089815 7.000471 6.504127 5.987520 8.257378 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369352 7.829835 8.863284 7.574235 6.778512 6.324326 6.768389 5.071946 5.023388 5.548261 5.990973 7.128082 5.873114 6.942137 6.346563 6.261170 7.861076 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708978 3.653521 6.685436 5.665846 3.177959 4.520971 3.488247 1.012986 4.038154 2.729837 3.870205 4.361981 2.101444 2.978355 5.174495 3.797595 5.620620 2.071269 2.577691 2.814801 3.837845 2.715348 4.876054 2.893606 3.491132 3.759565 4.233570 4.349188 0.000000 2.442738 4.161076 4.574155 2.682730 4.770220 7.807768 2.160940 3.325235 7.352923 1.087480 3.446193 3.056287 2.278106 2.956528 4.375691 4.591220 3.318430 4.441131 5.625338 6.039655 6.901560 5.555577 7.639089 4.804055 6.313740 4.933233 6.407302 5.771214 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460498 8.958171 2.078015 4.927947 8.714865 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074618 7.113342 7.621562 8.082079 7.425741 8.555000 7.381476 7.736802 7.650251 7.989304 7.948570 4.878903 4.024764 0.000000 3.850384 3.087931 6.180969 4.746267 2.436234 6.206811 2.763912 2.064012 6.164478 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234069 5.023219 2.564152 4.019634 4.952565 5.059562 5.106415 5.476296 4.655571 6.202694 5.440639 6.807152 6.475370 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167946 9.313501 4.533036 5.945057 8.499758 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264465 7.761115 7.502679 8.922249 6.634885 9.941316 6.578372 6.298255 6.188317 5.886648 5.827624 5.268931 5.001357 4.040964 6.660081 0.000000 3.774482 5.659902 2.824195 3.861211 8.500937 10.185529 4.191199 6.458020 9.561699 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781951 8.507188 8.517964 9.616712 7.854026 10.436483 7.780056 7.699033 7.553849 7.466735 7.392152 5.984188 5.161349 3.016840 6.774013 1.774276 0.000000 2.938696 5.908080 2.982556 2.915145 8.082509 9.973106 3.897946 6.003204 9.234969 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144924 8.087522 9.391336 7.238184 10.320382 6.875808 7.196430 6.457785 6.793919 6.411880 5.570051 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179321 5.053664 7.203798 8.473483 3.778235 5.328538 8.064412 4.521230 2.167101 2.858638 5.048270 4.087724 2.729771 1.096631 4.038303 6.463843 7.038340 7.180089 7.919629 6.887132 8.596498 7.207098 6.762763 7.398446 6.963497 7.280115 4.836301 5.400484 2.499362 6.057359 3.005474 2.549831 3.757162 0.000000 2.964073 4.581535 5.223771 5.457531 6.692980 7.353388 4.060119 4.591699 6.731028 4.223503 2.183084 3.519104 4.713208 4.277445 2.784022 1.094014 4.756720 5.728257 6.036211 5.882090 6.990870 5.403998 7.913520 5.810956 5.102442 5.930195 5.235722 5.655462 3.835870 5.129470 3.645827 5.801255 2.537298 3.187613 3.766933 1.771938 0.000000 3.037182 2.849531 4.855290 5.030364 5.480077 6.822009 2.928039 3.658965 6.502694 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720086 5.306795 5.579124 6.185969 5.471101 6.859291 5.846093 5.583474 6.293253 6.047136 6.387341 3.220823 4.506192 2.641258 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044019 6.120387 11.121682 10.426436 4.005385 2.676880 7.758946 5.106592 3.978567 7.560041 8.683292 8.796381 6.121418 6.481266 10.118222 7.967552 10.213389 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542041 6.479173 7.903460 7.851286 8.481094 5.395500 8.332807 8.791421 6.221414 10.207643 10.662016 10.715639 8.635038 8.011194 6.964390 0.000000 8.389595 6.832038 11.691114 10.674150 3.692456 2.750680 8.173342 5.268054 4.021000 7.741344 9.327387 9.377419 6.269338 6.966680 10.762788 8.863256 10.666517 3.947775 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643883 8.005597 8.424347 5.714325 8.329496 9.535269 6.120033 10.880722 11.420410 11.213463 9.650628 8.923568 7.901696 1.768414 0.000000 7.230854 5.131326 10.119848 9.225601 2.434505 3.313930 6.642233 4.084419 4.363127 6.407773 7.966492 7.850562 4.876126 5.365370 9.458030 7.524520 9.142273 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950336 6.511804 7.319101 7.780866 8.134452 4.668831 7.058813 7.932921 4.747100 9.697529 10.037781 9.921036 8.251164 7.747014 6.511486 1.789067 1.774683 0.000000 4.417110 6.250742 8.723194 7.089992 3.844023 4.607546 5.662004 3.022416 3.833280 4.362781 6.185410 6.667833 3.922142 5.392890 7.175141 6.508714 7.518683 3.066142 3.033816 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994372 4.520767 7.437233 4.052907 7.142220 8.174788 7.218745 7.597570 6.373255 6.135849 6.305476 5.798426 5.471131 0.000000 5.368604 7.189150 9.731085 8.946924 6.150666 3.998346 7.169406 4.773803 2.745386 6.372149 6.450437 7.592085 6.043786 6.775414 7.199577 5.904310 8.829217 4.956758 3.974888 2.693357 4.567793 2.154076 5.980816 3.404155 1.084873 3.877859 2.156806 3.404426 3.949189 7.074636 8.032467 6.786109 6.663770 8.020096 7.739439 6.812366 5.164709 5.662298 6.175989 6.600784 6.494546 4.301900 0.000000 4.324676 7.612862 8.581885 6.850067 6.093551 6.724049 6.311700 4.714859 5.644696 4.887401 6.198832 6.942009 5.228143 6.562253 6.691278 6.846305 7.442055 5.266351 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373687 4.750800 7.894966 5.513044 6.486984 7.780860 6.489027 7.909337 6.558521 6.868285 8.637673 8.240221 7.880300 2.471967 4.963366 0.000000 5.295461 8.407014 9.607112 8.760092 7.764653 6.329412 7.697386 5.996367 4.977017 6.746081 6.466423 7.837773 6.967996 7.744419 6.718763 6.278832 8.766722 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081228 7.226790 8.462478 7.752532 5.956534 7.619753 7.064153 7.162630 5.395542 6.454274 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791732 8.592289 9.039697 7.753908 7.744669 7.399221 7.311107 5.974518 6.082192 6.093831 6.340039 7.528475 6.630298 7.652288 6.447169 6.739287 8.094511 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253618 6.201641 8.396138 7.230478 5.854414 7.491404 6.399202 7.704748 6.105154 7.015364 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597643 5.028258 2.267295 0.000000 5.388949 3.982743 8.327571 7.102752 0.000000 7.142254 6.804392 11.075425 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258696 6.742781 5.592443 2.275909 4.577169 3.290582 0.000000 6.431038 6.948469 10.674019 9.661682 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293841 4.473807 3.037354 4.290468 7.110016 1.460853 2.571362 6.691826 0.000000 1.897130 3.940025 3.309002 3.276948 6.362404 8.193771 2.419780 4.298644 7.631880 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697581 1.458099 4.434686 8.336698 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405988 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758655 4.116505 3.715159 6.739995 1.382108 2.569830 6.688954 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505779 7.818467 9.449823 3.735911 5.692532 8.750977 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733979 4.357388 4.709824 6.351998 7.606895 3.191687 4.352911 7.128444 3.663746 1.537148 2.560012 4.179797 3.469868 2.515957 0.000000 3.602786 4.516615 1.256072 1.258200 7.229203 10.062045 2.501804 5.631324 9.645190 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544177 3.891553 7.984827 6.810813 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495057 7.041084 5.535113 6.880628 0.000000 5.252072 5.022019 9.098608 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403792 6.744859 3.769561 4.738045 7.733189 6.091389 8.022445 1.486745 0.000000 5.220731 5.959455 9.487289 8.381733 3.720824 2.171061 6.267820 3.112667 1.317485 5.405242 6.519616 7.166641 4.535732 5.556002 7.670856 6.184223 8.420212 2.675332 1.440424 0.000000 6.543699 5.723897 10.210005 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546442 7.840250 4.903176 5.682841 8.908092 7.057886 9.179959 2.525234 1.374049 2.216952 0.000000 4.469155 6.311522 9.013505 7.817073 4.538434 3.579911 6.077766 3.295539 2.404764 5.024876 5.970049 6.819931 4.573600 5.682763 6.915022 5.832702 7.938921 3.398000 2.650951 1.480003 3.675092 0.000000 7.552812 5.876730 10.772845 9.878511 3.135404 2.412267 7.300118 4.473483 3.634802 6.958478 8.373322 8.444186 5.492171 6.066793 9.817871 7.837903 9.786676 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673362 7.189800 4.522816 4.597104 5.801265 3.273793 3.562717 4.528585 5.889672 6.618232 4.281288 5.612048 6.763166 6.112929 7.522813 3.532609 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733823 6.992735 9.268103 8.283519 5.790964 4.267863 6.685657 4.300941 2.945820 5.724522 6.058864 7.168463 5.509290 6.412560 6.787591 5.769306 8.296371 4.593950 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081797 7.234606 8.599113 7.063114 5.752783 5.886602 6.173286 4.258705 4.729149 4.826864 5.902893 6.780893 5.011706 6.280257 6.482454 6.322112 7.485408 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685867 7.717201 9.193778 8.168435 6.792047 5.634491 7.006101 5.087366 4.285789 5.958340 6.067700 7.314282 6.089844 7.000487 6.504160 5.987524 8.257422 5.607044 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369363 7.829829 8.863295 7.574275 6.778522 6.324325 6.768405 5.071959 5.023386 5.548289 5.990967 7.128089 5.873136 6.942144 6.346557 6.261144 7.861097 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653509 6.685444 5.665859 3.177958 4.520975 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174509 3.797604 5.620630 2.071269 2.577692 2.814804 3.837848 2.715353 4.876056 2.893595 3.491153 3.759560 4.233590 4.349197 0.000000 2.442739 4.161076 4.574155 2.682730 4.770202 7.807771 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318430 4.441124 5.625337 6.039665 6.901556 5.555598 7.639079 4.804059 6.313785 4.933251 6.407358 5.771259 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460512 8.958191 2.078015 4.927952 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074630 7.113356 7.621572 8.082100 7.425745 8.555027 7.381457 7.736825 7.650230 7.989324 7.948569 4.878907 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023216 2.564144 4.019629 4.952569 5.059550 5.106432 5.476277 4.655586 6.202722 5.440665 6.807189 6.475406 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250993 4.477282 8.167956 9.313542 4.533036 5.945066 8.499792 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264478 7.761138 7.502702 8.922284 6.634894 9.941356 6.578339 6.298294 6.188269 5.886677 5.827606 5.268946 5.001356 4.040965 6.660080 0.000000 3.774482 5.659901 2.824187 3.861211 8.500949 10.185565 4.191199 6.458028 9.561728 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781965 8.507209 8.517983 9.616745 7.854034 10.436522 7.780028 7.699069 7.553810 7.466762 7.392141 5.984200 5.161347 3.016841 6.774011 1.774277 0.000000 2.938697 5.908078 2.982549 2.915147 8.082509 9.973135 3.897945 6.003210 9.234996 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611983 7.366662 8.144939 8.087540 9.391358 7.238198 10.320406 6.875786 7.196478 6.457758 6.793966 6.411889 5.570066 4.089039 3.599504 6.159131 1.775809 1.770823 0.000000 3.789868 4.128436 4.179316 5.053665 7.203828 8.473526 3.778236 5.328550 8.064440 4.521231 2.167101 2.858639 5.048274 4.087727 2.729770 1.096631 4.038302 6.463867 7.038369 7.180108 7.919672 6.887131 8.596553 7.207067 6.762778 7.398402 6.963496 7.280085 4.836309 5.400485 2.499363 6.057361 3.005474 2.549831 3.757161 0.000000 2.964073 4.581531 5.223767 5.457533 6.693005 7.353434 4.060120 4.591710 6.731060 4.223503 2.183084 3.519104 4.713210 4.277444 2.784024 1.094014 4.756720 5.728280 6.036241 5.882111 6.990915 5.403996 7.913575 5.810919 5.102457 5.930141 5.235717 5.655422 3.835879 5.129471 3.645827 5.801257 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849527 4.855286 5.030365 5.480108 6.822046 2.928040 3.658978 6.502718 3.465142 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720113 5.306824 5.579140 6.186010 5.471100 6.859343 5.846067 5.583485 6.293217 6.047134 6.387316 3.220828 4.506195 2.641256 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044033 6.120383 11.121691 10.426428 4.005372 2.676886 7.758942 5.106581 3.978569 7.560033 8.683318 8.796391 6.121401 6.481259 10.118254 7.967596 10.213391 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395493 8.332790 8.791436 6.221382 10.207684 10.662051 10.715661 8.635089 8.011247 6.964433 0.000000 8.389615 6.832066 11.691136 10.674156 3.692467 2.750671 8.173358 5.268063 4.020995 7.741352 9.327420 9.377444 6.269345 6.966700 10.762822 8.863306 10.666534 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252443 6.690386 7.643891 8.005597 8.424351 5.714333 8.329493 9.535301 6.120029 10.880761 11.420449 11.213487 9.650684 8.923621 7.901749 1.768414 0.000000 7.230873 5.131359 10.119870 9.225600 2.434497 3.313930 6.642246 4.084422 4.363127 6.407774 7.966529 7.850588 4.876123 5.365388 9.458067 7.524580 9.142288 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780873 8.134456 4.668837 7.058799 7.932957 4.747077 9.697573 10.037825 9.921061 8.251231 7.747078 6.511550 1.789067 1.774684 0.000000 4.417064 6.250721 8.723157 7.089962 3.844017 4.607551 5.661976 3.022395 3.833286 4.362751 6.185367 6.667797 3.922125 5.392868 7.175094 6.508673 7.518649 3.066132 3.033812 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994346 4.520742 7.437199 4.052907 7.142170 8.174741 7.218698 7.597530 6.373210 6.135816 6.305472 5.798440 5.471124 0.000000 5.368664 7.189157 9.731136 8.946986 6.150677 3.998339 7.169445 4.773827 2.745375 6.372195 6.450492 7.592131 6.043815 6.775436 7.199642 5.904353 8.829272 4.956772 3.974893 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949216 7.074688 8.032506 6.786137 6.663840 8.020157 7.739510 6.812405 5.164755 5.662330 6.175990 6.600778 6.494557 4.301900 0.000000 4.324625 7.612843 8.581848 6.850054 6.093553 6.724052 6.311681 4.714853 5.644699 4.887388 6.198778 6.941974 5.228143 6.562239 6.691212 6.846243 7.442027 5.266350 5.314085 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373674 4.750802 7.894928 5.513067 6.486905 7.780794 6.488968 7.909274 6.558448 6.868235 8.637669 8.240232 7.880297 2.471966 4.963365 0.000000 5.295520 8.407019 9.607166 8.760169 7.764667 6.329406 7.697429 5.996392 4.977009 6.746135 6.466467 7.837818 6.968031 7.744443 6.718819 6.278849 8.766784 6.556694 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081254 7.226858 8.462511 7.752574 5.956588 7.619801 7.064225 7.162641 5.395551 6.454282 8.551800 8.830819 8.630211 4.964877 2.481110 4.302582 0.000000 4.791741 8.592284 9.039709 7.753955 7.744680 7.399219 7.311125 5.974531 6.082190 6.093862 6.340029 7.528482 6.630323 7.652296 6.447156 6.739253 8.094535 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253628 6.201693 8.396135 7.230518 5.854385 7.491386 6.399209 7.704709 6.105103 7.015334 9.563237 9.499364 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726365 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2048;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2117;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9768,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309833 0.000000 4.638647 5.243724 0.000000 3.597638 5.028258 2.267295 0.000000 5.388950 3.982710 8.327567 7.102767 0.000000 7.142227 6.804384 11.075400 10.126924 4.249001 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734955 0.000000 3.199205 3.258696 6.742776 5.592440 2.275910 4.577166 3.290578 0.000000 6.431012 6.948469 10.673997 9.661663 4.625241 1.404520 7.481183 4.340920 0.000000 1.851564 3.293842 4.473808 3.037354 4.290477 7.110007 1.460853 2.571359 6.691814 0.000000 1.897130 3.940028 3.309006 3.276946 6.362389 8.193732 2.419779 4.298633 7.631848 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130992 8.697556 1.458099 4.434679 8.336676 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781079 5.944650 2.111065 1.433586 5.772224 1.561894 3.779811 3.463975 0.000000 3.304531 1.214220 4.758654 4.116506 3.715142 6.739987 1.382108 2.569829 6.688949 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415521 3.177058 3.505777 7.818456 9.449779 3.735911 5.692522 8.750939 3.948463 1.533089 2.600640 5.193117 4.756979 0.000000 2.806444 3.733982 4.357392 4.709822 6.351964 7.606841 3.191686 4.352895 7.128405 3.663744 1.537148 2.560012 4.179792 3.469867 2.515956 0.000000 3.602785 4.516613 1.256072 1.258200 7.229204 10.062024 2.501803 5.631319 9.645169 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891537 7.984819 6.810817 1.235257 3.643650 4.453904 1.363587 3.730520 3.818781 5.627476 5.682822 2.443544 3.495047 7.041069 5.535083 6.880623 0.000000 5.252058 5.022010 9.098595 8.000444 2.379786 2.218736 5.666348 2.420077 2.275991 4.966741 6.403767 6.744843 3.769561 4.738037 7.733163 6.091352 8.022434 1.486745 0.000000 5.220712 5.959456 9.487274 8.381718 3.720823 2.171061 6.267810 3.112662 1.317485 5.405231 6.519593 7.166625 4.535727 5.555998 7.670830 6.184196 8.420197 2.675330 1.440424 0.000000 6.543678 5.723883 10.209984 9.227130 2.964082 1.344400 6.762604 3.643948 2.248747 6.214946 7.546406 7.840227 4.903178 5.682832 8.908054 7.057832 9.179944 2.525236 1.374048 2.216952 0.000000 4.469139 6.311528 9.013493 7.817050 4.538429 3.579912 6.077754 3.295530 2.404765 5.024858 5.970038 6.819920 4.573587 5.682760 6.915009 5.832698 7.938905 3.397995 2.650949 1.480003 3.675091 0.000000 7.552791 5.876705 10.772822 9.878512 3.135409 2.412268 7.300107 4.473483 3.634803 6.958478 8.373281 8.444159 5.492175 6.066779 9.817828 7.837838 9.786661 3.235516 2.631024 3.696265 1.486243 5.137487 0.000000 4.131804 6.451570 8.673385 7.189809 4.522816 4.597101 5.801279 3.273800 3.562713 4.528595 5.889703 6.618254 4.281290 5.612061 6.763201 6.112964 7.522831 3.532612 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733770 6.992731 9.268058 8.283459 5.790951 4.267868 6.685620 4.300917 2.945829 5.724476 6.058821 7.168423 5.509260 6.412540 6.787539 5.769278 8.296321 4.593936 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081830 7.234624 8.599137 7.063112 5.752778 5.886601 6.173295 4.258704 4.729147 4.826864 5.902934 6.780916 5.011698 6.280266 6.482503 6.322164 7.485423 4.779623 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685815 7.717198 9.193733 8.168365 6.792033 5.634496 7.006062 5.087340 4.285796 5.958288 6.067666 7.314243 6.089809 7.000466 6.504118 5.987515 8.257368 5.607029 5.009205 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369351 7.829836 8.863283 7.574231 6.778511 6.324327 6.768387 5.071943 5.023389 5.548257 5.990974 7.128081 5.873110 6.942136 6.346566 6.261174 7.861074 5.686772 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708975 3.653522 6.685433 5.665844 3.177959 4.520969 3.488245 1.012986 4.038153 2.729836 3.870202 4.361978 2.101443 2.978356 5.174491 3.797591 5.620618 2.071269 2.577690 2.814800 3.837845 2.715347 4.876053 2.893609 3.491126 3.759567 4.233564 4.349186 0.000000 2.442738 4.161076 4.574156 2.682732 4.770225 7.807769 2.160940 3.325235 7.352923 1.087480 3.446194 3.056288 2.278107 2.956528 4.375692 4.591220 3.318432 4.441134 5.625340 6.039655 6.901562 5.555575 7.639092 4.804059 6.313732 4.933234 6.407292 5.771208 3.571731 0.000000 3.664896 2.970978 2.505408 3.245172 6.460493 8.958162 2.078015 4.927944 8.714858 3.368519 2.188505 1.092690 4.011142 2.763951 3.128964 2.568132 2.177005 6.074613 7.113336 7.621557 8.082071 7.425738 8.554990 7.381481 7.736793 7.650258 7.989297 7.948571 4.878901 4.024764 0.000000 3.850384 3.087931 6.180971 4.746269 2.436237 6.206814 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234067 5.023221 2.564154 4.019636 4.952565 5.059565 5.106413 5.476300 4.655571 6.202688 5.440636 6.807145 6.475364 2.945741 2.511766 4.744191 0.000000 3.010241 6.055932 4.250999 4.477280 8.167942 9.313489 4.533036 5.945054 8.499748 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264461 7.761109 7.502672 8.922239 6.634882 9.941305 6.578380 6.298243 6.188329 5.886639 5.827629 5.268926 5.001359 4.040964 6.660081 0.000000 3.774482 5.659902 2.824195 3.861210 8.500933 10.185517 4.191199 6.458017 9.561689 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781947 8.507181 8.517957 9.616702 7.854023 10.436472 7.780064 7.699022 7.553860 7.466726 7.392155 5.984184 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982556 2.915145 8.082508 9.973099 3.897946 6.003202 9.234962 3.939042 2.181422 2.864346 5.371654 5.100159 1.091261 3.476098 2.611985 7.366654 8.144920 8.087517 9.391330 7.238181 10.320376 6.875816 7.196418 6.457795 6.793908 6.411880 5.570048 4.089043 3.599503 6.159135 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203789 8.473467 3.778234 5.328534 8.064399 4.521229 2.167101 2.858638 5.048268 4.087724 2.729771 1.096631 4.038303 6.463834 7.038329 7.180080 7.919613 6.887127 8.596480 7.207103 6.762753 7.398456 6.963492 7.280119 4.836297 5.400484 2.499362 6.057357 3.005474 2.549832 3.757162 0.000000 2.964073 4.581535 5.223771 5.457531 6.692971 7.353371 4.060119 4.591694 6.731015 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728248 6.036200 5.882080 6.990855 5.403993 7.913503 5.810961 5.102431 5.930205 5.235717 5.655467 3.835865 5.129470 3.645827 5.801253 2.537298 3.187614 3.766933 1.771938 0.000000 3.037182 2.849530 4.855290 5.030363 5.480066 6.821995 2.928038 3.658960 6.502683 3.465139 2.193253 2.753127 3.570380 2.769768 3.481866 1.092793 4.278681 4.720077 5.306784 5.579115 6.185955 5.471097 6.859275 5.846097 5.583466 6.293260 6.047132 6.387344 3.220819 4.506192 2.641258 4.609481 3.751006 3.773208 4.338498 1.771825 1.771111 0.000000 8.044013 6.120378 11.121673 10.426433 4.005386 2.676881 7.758940 5.106592 3.978567 7.560039 8.683279 8.796372 6.121418 6.481261 10.118209 7.967533 10.213382 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395499 8.332808 8.791408 6.221419 10.207628 10.662000 10.715629 8.635017 8.011173 6.964371 0.000000 8.389593 6.832030 11.691110 10.674153 3.692458 2.750680 8.173339 5.268054 4.021000 7.741345 9.327379 9.377414 6.269339 6.966676 10.762780 8.863241 10.666515 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252434 6.690389 7.643883 8.005598 8.424347 5.714325 8.329501 9.535260 6.120037 10.880713 11.420400 11.213458 9.650611 8.923552 7.901680 1.768414 0.000000 7.230852 5.131318 10.119842 9.225602 2.434506 3.313930 6.642230 4.084420 4.363127 6.407774 7.966483 7.850556 4.876127 5.365366 9.458021 7.524506 9.142270 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950337 6.511803 7.319101 7.780865 8.134451 4.668830 7.058817 7.932912 4.747105 9.697520 10.037770 9.921031 8.251147 7.746999 6.511470 1.789067 1.774683 0.000000 4.417123 6.250747 8.723207 7.090006 3.844026 4.607544 5.662014 3.022421 3.833278 4.362792 6.185421 6.667844 3.922149 5.392898 7.175154 6.508722 7.518696 3.066146 3.033817 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994379 4.520779 7.437243 4.052910 7.142233 8.174800 7.218759 7.597578 6.373263 6.135856 6.305476 5.798425 5.471132 0.000000 5.368589 7.189144 9.731069 8.946910 6.150663 3.998347 7.169395 4.773796 2.745389 6.372138 6.450421 7.592070 6.043778 6.775405 7.199558 5.904293 8.829202 4.956755 3.974886 2.693358 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949181 7.074626 8.032452 6.786103 6.663751 8.020077 7.739421 6.812348 5.164690 5.662284 6.175988 6.600785 6.494544 4.301900 0.000000 4.324691 7.612868 8.581900 6.850080 6.093551 6.724049 6.311709 4.714861 5.644695 4.887409 6.198848 6.942022 5.228146 6.562260 6.691298 6.846319 7.442069 5.266353 5.314087 4.655316 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373691 4.750807 7.894978 5.513042 6.487005 7.780879 6.489046 7.909353 6.558537 6.868297 8.637673 8.240221 7.880301 2.471967 4.963366 0.000000 5.295448 8.407009 9.607097 8.760076 7.764650 6.329413 7.697375 5.996360 4.977019 6.746069 6.466410 7.837761 6.967987 7.744412 6.718748 6.278823 8.766707 6.556675 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081221 7.226776 8.462467 7.752523 5.956519 7.619739 7.064136 7.162621 5.395533 6.454268 8.551799 8.830823 8.630199 4.964877 2.481111 4.302582 0.000000 4.791732 8.592291 9.039697 7.753904 7.744667 7.399221 7.311105 5.974515 6.082193 6.093827 6.340042 7.528475 6.630294 7.652288 6.447173 6.739294 8.094510 6.678885 6.417581 5.368536 7.553695 3.889326 8.996671 3.403321 3.402761 2.156327 2.156504 1.085707 5.253616 6.201634 8.396140 7.230470 5.854421 7.491410 6.399204 7.704755 6.105163 7.015369 9.563239 9.499360 9.193078 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8141;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3361,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726360 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982745 8.327572 7.102752 0.000000 7.142255 6.804391 11.075425 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258696 6.742782 5.592444 2.275909 4.577169 3.290582 0.000000 6.431039 6.948468 10.674019 9.661683 4.625239 1.404520 7.481196 4.340925 0.000000 1.851564 3.293841 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691827 0.000000 1.897130 3.940026 3.309001 3.276949 6.362405 8.193771 2.419780 4.298645 7.631881 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697582 1.458099 4.434686 8.336698 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405988 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715160 6.739994 1.382108 2.569830 6.688954 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818468 9.449825 3.735911 5.692533 8.750978 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357387 4.709824 6.352000 7.606896 3.191688 4.352912 7.128445 3.663746 1.537148 2.560012 4.179797 3.469868 2.515957 0.000000 3.602787 4.516615 1.256072 1.258200 7.229203 10.062045 2.501804 5.631325 9.645191 3.259795 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544177 3.891554 7.984828 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495058 7.041085 5.535114 6.880628 0.000000 5.252073 5.022019 9.098609 8.000450 2.379785 2.218736 5.666357 2.420079 2.275991 4.966745 6.403793 6.744859 3.769561 4.738045 7.733190 6.091390 8.022446 1.486745 0.000000 5.220732 5.959455 9.487290 8.381735 3.720824 2.171061 6.267821 3.112667 1.317485 5.405243 6.519617 7.166642 4.535732 5.556002 7.670857 6.184224 8.420213 2.675332 1.440424 0.000000 6.543700 5.723897 10.210005 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546443 7.840250 4.903176 5.682841 8.908093 7.057887 9.179959 2.525234 1.374049 2.216952 0.000000 4.469156 6.311522 9.013507 7.817075 4.538434 3.579911 6.077767 3.295540 2.404764 5.024877 5.970050 6.819932 4.573601 5.682764 6.915023 5.832703 7.938923 3.398001 2.650951 1.480003 3.675092 0.000000 7.552813 5.876729 10.772845 9.878511 3.135404 2.412267 7.300118 4.473483 3.634803 6.958478 8.373322 8.444186 5.492170 6.066792 9.817872 7.837904 9.786676 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131773 6.451551 8.673361 7.189802 4.522816 4.597104 5.801264 3.273793 3.562718 4.528585 5.889670 6.618231 4.281288 5.612047 6.763164 6.112927 7.522813 3.532609 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733827 6.992737 9.268106 8.283524 5.790965 4.267863 6.685660 4.300944 2.945819 5.724526 6.058867 7.168467 5.509293 6.412562 6.787594 5.769309 8.296375 4.593952 3.789049 2.495667 4.639917 1.403886 6.107633 2.423329 0.000000 4.081796 7.234606 8.599113 7.063116 5.752783 5.886602 6.173286 4.258705 4.729149 4.826865 5.902891 6.780892 5.011707 6.280256 6.482452 6.322109 7.485409 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685871 7.717202 9.193782 8.168442 6.792048 5.634491 7.006105 5.087368 4.285788 5.958344 6.067704 7.314285 6.089847 7.000490 6.504164 5.987526 8.257427 5.607046 5.009211 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369364 7.829830 8.863297 7.574280 6.778523 6.324325 6.768408 5.071960 5.023386 5.548292 5.990968 7.128091 5.873138 6.942145 6.346558 6.261143 7.861100 5.686782 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653508 6.685444 5.665860 3.177958 4.520975 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978350 5.174510 3.797604 5.620631 2.071269 2.577692 2.814805 3.837848 2.715354 4.876056 2.893594 3.491156 3.759560 4.233593 4.349198 0.000000 2.442739 4.161076 4.574155 2.682731 4.770201 7.807771 2.160940 3.325236 7.352934 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591222 3.318431 4.441123 5.625337 6.039666 6.901556 5.555600 7.639078 4.804059 6.313789 4.933252 6.407363 5.771263 3.571745 0.000000 3.664896 2.970978 2.505408 3.245170 6.460513 8.958191 2.078015 4.927952 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074630 7.113356 7.621572 8.082100 7.425746 8.555026 7.381456 7.736828 7.650229 7.989326 7.948570 4.878906 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436218 6.206803 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100997 5.234071 5.023216 2.564144 4.019629 4.952569 5.059549 5.106433 5.476275 4.655587 6.202725 5.440667 6.807192 6.475409 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313543 4.533036 5.945066 8.499794 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761139 7.502703 8.922285 6.634895 9.941358 6.578337 6.298298 6.188266 5.886680 5.827606 5.268946 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824186 3.861211 8.500950 10.185566 4.191199 6.458029 9.561729 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781965 8.507210 8.517984 9.616746 7.854035 10.436523 7.780027 7.699072 7.553808 7.466765 7.392142 5.984201 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982549 2.915147 8.082508 9.973136 3.897945 6.003210 9.234998 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611983 7.366662 8.144939 8.087541 9.391359 7.238200 10.320406 6.875784 7.196482 6.457756 6.793971 6.411891 5.570067 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179315 5.053665 7.203830 8.473527 3.778237 5.328551 8.064440 4.521232 2.167101 2.858639 5.048274 4.087727 2.729770 1.096631 4.038302 6.463869 7.038370 7.180108 7.919673 6.887131 8.596555 7.207065 6.762780 7.398399 6.963497 7.280084 4.836309 5.400485 2.499363 6.057362 3.005474 2.549831 3.757161 0.000000 2.964073 4.581531 5.223766 5.457534 6.693007 7.353435 4.060120 4.591711 6.731061 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728281 6.036242 5.882111 6.990917 5.403996 7.913577 5.810917 5.102459 5.930137 5.235718 5.655420 3.835879 5.129471 3.645827 5.801257 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849527 4.855286 5.030365 5.480111 6.822047 2.928041 3.658979 6.502718 3.465143 2.193253 2.753126 3.570388 2.769770 3.481866 1.092793 4.278680 4.720114 5.306825 5.579141 6.186011 5.471100 6.859344 5.846066 5.583487 6.293215 6.047136 6.387316 3.220828 4.506195 2.641256 4.609488 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044032 6.120379 11.121688 10.426425 4.005370 2.676887 7.758939 5.106579 3.978569 7.560030 8.683317 8.796389 6.121398 6.481255 10.118253 7.967596 10.213389 4.007652 3.337702 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903456 7.851285 8.481092 5.395491 8.332787 8.791433 6.221378 10.207683 10.662051 10.715659 8.635089 8.011248 6.964433 0.000000 8.389616 6.832067 11.691138 10.674158 3.692469 2.750670 8.173360 5.268064 4.020994 7.741353 9.327422 9.377446 6.269346 6.966701 10.762824 8.863308 10.666536 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252445 6.690386 7.643893 8.005597 8.424351 5.714334 8.329494 9.535302 6.120030 10.880763 11.420451 11.213489 9.650686 8.923623 7.901751 1.768414 0.000000 7.230874 5.131360 10.119870 9.225600 2.434496 3.313930 6.642246 4.084422 4.363127 6.407773 7.966531 7.850589 4.876123 5.365388 9.458069 7.524583 9.142288 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511813 7.319100 7.780874 8.134456 4.668837 7.058798 7.932958 4.747075 9.697575 10.037827 9.921062 8.251235 7.747082 6.511553 1.789067 1.774684 0.000000 4.417061 6.250719 8.723154 7.089961 3.844016 4.607552 5.661974 3.022393 3.833288 4.362749 6.185364 6.667795 3.922123 5.392866 7.175090 6.508670 7.518647 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994344 4.520740 7.437196 4.052906 7.142166 8.174738 7.218694 7.597527 6.373207 6.135813 6.305472 5.798442 5.471122 0.000000 5.368670 7.189159 9.731141 8.946992 6.150679 3.998338 7.169450 4.773830 2.745373 6.372199 6.450497 7.592136 6.043818 6.775439 7.199648 5.904357 8.829277 4.956774 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949220 7.074692 8.032509 6.786140 6.663846 8.020162 7.739516 6.812409 5.164759 5.662334 6.175990 6.600777 6.494558 4.301900 0.000000 4.324622 7.612842 8.581846 6.850055 6.093552 6.724052 6.311680 4.714852 5.644700 4.887387 6.198774 6.941972 5.228143 6.562237 6.691208 6.846239 7.442026 5.266349 5.314084 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373673 4.750802 7.894926 5.513068 6.486900 7.780790 6.488964 7.909270 6.558443 6.868232 8.637669 8.240234 7.880296 2.471966 4.963365 0.000000 5.295526 8.407021 9.607171 8.760177 7.764669 6.329406 7.697434 5.996394 4.977008 6.746140 6.466472 7.837823 6.968035 7.744446 6.718825 6.278852 8.766790 6.556695 5.909139 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081257 7.226864 8.462515 7.752578 5.956594 7.619807 7.064232 7.162644 5.395554 6.454284 8.551800 8.830818 8.630212 4.964877 2.481110 4.302582 0.000000 4.791743 8.592284 9.039711 7.753960 7.744680 7.399219 7.311127 5.974532 6.082190 6.093865 6.340030 7.528484 6.630325 7.652298 6.447157 6.739252 8.094539 6.678896 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253629 6.201697 8.396136 7.230521 5.854385 7.491386 6.399210 7.704708 6.105101 7.015333 9.563237 9.499365 9.193084 4.297363 4.301960 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243724 0.000000 3.597639 5.028258 2.267295 0.000000 5.388950 3.982716 8.327567 7.102764 0.000000 7.142231 6.804387 11.075404 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772609 7.734958 0.000000 3.199206 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431015 6.948471 10.674001 9.661666 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290476 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940028 3.309006 3.276946 6.362391 8.193738 2.419779 4.298635 7.631853 2.744691 0.000000 2.766845 3.215560 2.382165 2.402593 6.130993 8.697560 1.458099 4.434680 8.336680 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781079 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739989 1.382108 2.569829 6.688951 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449786 3.735911 5.692523 8.750945 3.948463 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733981 4.357392 4.709822 6.351969 7.606850 3.191686 4.352897 7.128412 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229204 10.062027 2.501803 5.631320 9.645172 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891540 7.984821 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627478 5.682823 2.443544 3.495049 7.041071 5.535088 6.880624 0.000000 5.252059 5.022012 9.098597 8.000444 2.379786 2.218736 5.666350 2.420077 2.275991 4.966741 6.403771 6.744845 3.769561 4.738039 7.733167 6.091358 8.022436 1.486745 0.000000 5.220714 5.959457 9.487276 8.381720 3.720823 2.171061 6.267812 3.112663 1.317485 5.405232 6.519597 7.166628 4.535728 5.555999 7.670834 6.184201 8.420199 2.675331 1.440424 0.000000 6.543681 5.723886 10.209988 9.227130 2.964082 1.344400 6.762606 3.643948 2.248747 6.214947 7.546412 7.840231 4.903178 5.682834 8.908059 7.057841 9.179946 2.525235 1.374048 2.216952 0.000000 4.469141 6.311528 9.013495 7.817052 4.538430 3.579912 6.077756 3.295532 2.404765 5.024861 5.970040 6.819921 4.573589 5.682761 6.915011 5.832699 7.938907 3.397996 2.650950 1.480003 3.675091 0.000000 7.552794 5.876710 10.772826 9.878511 3.135408 2.412268 7.300109 4.473483 3.634803 6.958478 8.373287 8.444163 5.492175 6.066782 9.817834 7.837848 9.786663 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131798 6.451567 8.673380 7.189805 4.522816 4.597102 5.801275 3.273798 3.562714 4.528592 5.889697 6.618250 4.281289 5.612059 6.763194 6.112959 7.522826 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733778 6.992733 9.268066 8.283468 5.790954 4.267868 6.685627 4.300921 2.945827 5.724484 6.058828 7.168430 5.509265 6.412544 6.787548 5.769285 8.296329 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081823 7.234621 8.599131 7.063109 5.752779 5.886601 6.173292 4.258704 4.729147 4.826862 5.902926 6.780911 5.011699 6.280264 6.482494 6.322155 7.485418 4.779623 4.618601 3.785499 5.822765 2.426206 7.201539 1.394558 2.793004 0.000000 4.685823 7.717200 9.193741 8.168375 6.792035 5.634495 7.006069 5.087344 4.285795 5.958296 6.067672 7.314250 6.089815 7.000470 6.504125 5.987518 8.257377 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369352 7.829835 8.863284 7.574235 6.778513 6.324327 6.768390 5.071946 5.023388 5.548262 5.990973 7.128082 5.873114 6.942137 6.346564 6.261170 7.861076 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685435 5.665846 3.177959 4.520971 3.488246 1.012987 4.038154 2.729837 3.870204 4.361980 2.101444 2.978356 5.174494 3.797594 5.620619 2.071269 2.577691 2.814801 3.837845 2.715348 4.876054 2.893606 3.491131 3.759565 4.233569 4.349187 0.000000 2.442738 4.161076 4.574156 2.682731 4.770221 7.807769 2.160940 3.325235 7.352924 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591220 3.318431 4.441132 5.625339 6.039656 6.901561 5.555577 7.639090 4.804057 6.313739 4.933234 6.407302 5.771214 3.571732 0.000000 3.664896 2.970979 2.505408 3.245172 6.460496 8.958168 2.078015 4.927946 8.714862 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074616 7.113340 7.621560 8.082076 7.425740 8.554997 7.381477 7.736800 7.650252 7.989302 7.948570 4.878902 4.024764 0.000000 3.850384 3.087931 6.180970 4.746268 2.436234 6.206812 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952565 5.059563 5.106415 5.476297 4.655572 6.202693 5.440639 6.807152 6.475370 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167944 9.313497 4.533036 5.945056 8.499755 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264463 7.761113 7.502677 8.922245 6.634884 9.941312 6.578372 6.298251 6.188319 5.886645 5.827624 5.268929 5.001358 4.040964 6.660081 0.000000 3.774482 5.659902 2.824195 3.861211 8.500936 10.185525 4.191199 6.458019 9.561695 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781949 8.507186 8.517961 9.616709 7.854024 10.436479 7.780057 7.699030 7.553851 7.466732 7.392152 5.984187 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915145 8.082508 9.973104 3.897946 6.003203 9.234967 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366655 8.144923 8.087520 9.391334 7.238183 10.320380 6.875810 7.196428 6.457788 6.793917 6.411880 5.570050 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179321 5.053664 7.203795 8.473478 3.778235 5.328537 8.064407 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463840 7.038336 7.180085 7.919623 6.887129 8.596492 7.207097 6.762759 7.398447 6.963494 7.280115 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692977 7.353382 4.060119 4.591697 6.731023 4.223502 2.183084 3.519104 4.713207 4.277445 2.784023 1.094014 4.756720 5.728254 6.036207 5.882086 6.990865 5.403995 7.913514 5.810955 5.102437 5.930195 5.235720 5.655461 3.835868 5.129470 3.645827 5.801254 2.537298 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480073 6.822004 2.928039 3.658963 6.502689 3.465140 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720083 5.306791 5.579120 6.185964 5.471098 6.859286 5.846093 5.583471 6.293253 6.047134 6.387340 3.220822 4.506192 2.641258 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044017 6.120383 11.121679 10.426435 4.005385 2.676881 7.758943 5.106592 3.978567 7.560040 8.683287 8.796377 6.121418 6.481263 10.118218 7.967545 10.213386 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395500 8.332807 8.791416 6.221415 10.207638 10.662010 10.715635 8.635031 8.011187 6.964384 0.000000 8.389595 6.832035 11.691112 10.674151 3.692457 2.750680 8.173341 5.268054 4.021000 7.741345 9.327384 9.377417 6.269338 6.966679 10.762786 8.863251 10.666516 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643883 8.005598 8.424347 5.714325 8.329497 9.535266 6.120034 10.880719 11.420407 11.213461 9.650622 8.923562 7.901691 1.768414 0.000000 7.230854 5.131323 10.119846 9.225601 2.434505 3.313930 6.642232 4.084419 4.363127 6.407773 7.966489 7.850560 4.876126 5.365368 9.458027 7.524516 9.142272 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950336 6.511804 7.319101 7.780866 8.134451 4.668831 7.058814 7.932918 4.747101 9.697526 10.037777 9.921034 8.251159 7.747009 6.511481 1.789067 1.774683 0.000000 4.417112 6.250742 8.723197 7.089996 3.844024 4.607546 5.662006 3.022416 3.833280 4.362784 6.185411 6.667835 3.922143 5.392892 7.175143 6.508714 7.518686 3.066143 3.033816 2.723573 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994372 4.520770 7.437235 4.052908 7.142222 8.174790 7.218747 7.597570 6.373255 6.135849 6.305476 5.798426 5.471131 0.000000 5.368602 7.189148 9.731081 8.946922 6.150665 3.998346 7.169404 4.773802 2.745386 6.372147 6.450433 7.592082 6.043785 6.775412 7.199573 5.904305 8.829214 4.956758 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404426 3.949187 7.074635 8.032463 6.786109 6.663766 8.020091 7.739436 6.812360 5.164703 5.662294 6.175989 6.600784 6.494546 4.301900 0.000000 4.324679 7.612863 8.581889 6.850072 6.093551 6.724050 6.311702 4.714859 5.644696 4.887403 6.198835 6.942012 5.228144 6.562255 6.691282 6.846306 7.442059 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373687 4.750803 7.894968 5.513044 6.486987 7.780863 6.489031 7.909339 6.558523 6.868286 8.637673 8.240221 7.880300 2.471967 4.963366 0.000000 5.295459 8.407013 9.607109 8.760090 7.764653 6.329412 7.697384 5.996366 4.977017 6.746079 6.466421 7.837771 6.967995 7.744418 6.718760 6.278830 8.766720 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157132 5.081226 7.226789 8.462475 7.752531 5.956531 7.619750 7.064150 7.162627 5.395539 6.454272 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791733 8.592290 9.039697 7.753909 7.744669 7.399221 7.311107 5.974517 6.082193 6.093831 6.340039 7.528476 6.630298 7.652289 6.447170 6.739288 8.094512 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253617 6.201642 8.396139 7.230477 5.854415 7.491405 6.399203 7.704749 6.105155 7.015365 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597643 5.028258 2.267295 0.000000 5.388949 3.982741 8.327571 7.102753 0.000000 7.142253 6.804390 11.075423 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199212 3.258696 6.742781 5.592443 2.275910 4.577169 3.290582 0.000000 6.431038 6.948468 10.674018 9.661682 4.625240 1.404520 7.481195 4.340925 0.000000 1.851564 3.293841 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940025 3.309002 3.276948 6.362403 8.193768 2.419780 4.298644 7.631878 2.744691 0.000000 2.766845 3.215559 2.382164 2.402593 6.131001 8.697580 1.458099 4.434686 8.336697 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405989 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715158 6.739993 1.382108 2.569830 6.688953 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505779 7.818467 9.449821 3.735911 5.692532 8.750975 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733979 4.357388 4.709824 6.351996 7.606891 3.191687 4.352910 7.128441 3.663745 1.537148 2.560012 4.179796 3.469868 2.515957 0.000000 3.602787 4.516615 1.256072 1.258200 7.229203 10.062044 2.501804 5.631325 9.645189 3.259795 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544176 3.891552 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627492 5.682832 2.443543 3.495056 7.041083 5.535111 6.880628 0.000000 5.252072 5.022018 9.098608 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403790 6.744858 3.769561 4.738044 7.733187 6.091387 8.022445 1.486745 0.000000 5.220731 5.959455 9.487288 8.381733 3.720824 2.171061 6.267820 3.112667 1.317485 5.405242 6.519615 7.166640 4.535732 5.556001 7.670854 6.184221 8.420212 2.675332 1.440424 0.000000 6.543699 5.723896 10.210003 9.227135 2.964078 1.344400 6.762614 3.643949 2.248746 6.214950 7.546440 7.840248 4.903176 5.682840 8.908090 7.057883 9.179958 2.525234 1.374049 2.216952 0.000000 4.469155 6.311522 9.013505 7.817073 4.538434 3.579911 6.077766 3.295539 2.404764 5.024876 5.970049 6.819930 4.573600 5.682763 6.915022 5.832701 7.938921 3.398001 2.650951 1.480003 3.675092 0.000000 7.552811 5.876727 10.772843 9.878511 3.135404 2.412267 7.300117 4.473483 3.634802 6.958478 8.373319 8.444184 5.492170 6.066791 9.817869 7.837899 9.786675 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673363 7.189802 4.522817 4.597104 5.801265 3.273793 3.562717 4.528586 5.889672 6.618232 4.281288 5.612048 6.763166 6.112929 7.522815 3.532609 3.253399 2.508116 4.449107 1.404131 5.814320 0.000000 4.733823 6.992736 9.268102 8.283519 5.790964 4.267863 6.685657 4.300942 2.945820 5.724522 6.058863 7.168463 5.509291 6.412560 6.787590 5.769305 8.296371 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081798 7.234607 8.599115 7.063116 5.752783 5.886602 6.173287 4.258705 4.729149 4.826865 5.902894 6.780894 5.011706 6.280257 6.482456 6.322112 7.485410 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685867 7.717201 9.193778 8.168436 6.792047 5.634491 7.006102 5.087366 4.285789 5.958340 6.067700 7.314282 6.089844 7.000488 6.504160 5.987524 8.257423 5.607044 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369363 7.829830 8.863296 7.574276 6.778522 6.324325 6.768406 5.071959 5.023386 5.548290 5.990968 7.128090 5.873136 6.942145 6.346558 6.261144 7.861098 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708993 3.653509 6.685443 5.665859 3.177958 4.520975 3.488251 1.012986 4.038159 2.729847 3.870216 4.361988 2.101445 2.978351 5.174508 3.797603 5.620630 2.071269 2.577692 2.814804 3.837848 2.715353 4.876056 2.893594 3.491153 3.759560 4.233590 4.349197 0.000000 2.442739 4.161076 4.574155 2.682731 4.770203 7.807771 2.160940 3.325236 7.352934 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441124 5.625337 6.039665 6.901556 5.555598 7.639079 4.804060 6.313786 4.933252 6.407359 5.771260 3.571744 0.000000 3.664896 2.970978 2.505408 3.245171 6.460511 8.958189 2.078015 4.927951 8.714877 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074629 7.113354 7.621571 8.082098 7.425745 8.555024 7.381457 7.736825 7.650231 7.989324 7.948569 4.878906 4.024763 0.000000 3.850384 3.087931 6.180968 4.746263 2.436219 6.206804 2.763910 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023217 2.564144 4.019630 4.952569 5.059551 5.106432 5.476277 4.655586 6.202722 5.440665 6.807189 6.475406 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167955 9.313539 4.533036 5.945065 8.499790 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264477 7.761137 7.502700 8.922282 6.634894 9.941354 6.578340 6.298293 6.188270 5.886676 5.827607 5.268945 5.001356 4.040965 6.660080 0.000000 3.774482 5.659900 2.824187 3.861211 8.500948 10.185562 4.191199 6.458028 9.561726 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781964 8.507208 8.517982 9.616742 7.854033 10.436519 7.780029 7.699068 7.553812 7.466762 7.392142 5.984199 5.161347 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982549 2.915147 8.082508 9.973134 3.897945 6.003210 9.234995 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611983 7.366661 8.144938 8.087540 9.391357 7.238198 10.320404 6.875786 7.196477 6.457759 6.793966 6.411890 5.570065 4.089039 3.599504 6.159131 1.775809 1.770823 0.000000 3.789868 4.128436 4.179315 5.053665 7.203826 8.473522 3.778237 5.328549 8.064437 4.521231 2.167101 2.858639 5.048273 4.087727 2.729771 1.096631 4.038302 6.463866 7.038366 7.180105 7.919668 6.887130 8.596549 7.207067 6.762776 7.398403 6.963496 7.280085 4.836308 5.400485 2.499363 6.057361 3.005474 2.549831 3.757161 0.000000 2.964073 4.581531 5.223767 5.457534 6.693004 7.353430 4.060120 4.591709 6.731057 4.223503 2.183084 3.519104 4.713210 4.277444 2.784024 1.094014 4.756720 5.728278 6.036238 5.882108 6.990912 5.403995 7.913571 5.810919 5.102456 5.930141 5.235717 5.655422 3.835877 5.129471 3.645827 5.801257 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849527 4.855286 5.030365 5.480106 6.822043 2.928040 3.658977 6.502715 3.465142 2.193253 2.753126 3.570386 2.769770 3.481866 1.092793 4.278680 4.720111 5.306821 5.579138 6.186006 5.471098 6.859339 5.846067 5.583485 6.293217 6.047134 6.387317 3.220827 4.506195 2.641256 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044031 6.120380 11.121688 10.426427 4.005371 2.676886 7.758940 5.106581 3.978569 7.560032 8.683315 8.796389 6.121401 6.481257 10.118250 7.967592 10.213389 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395493 8.332789 8.791432 6.221382 10.207680 10.662047 10.715658 8.635084 8.011243 6.964429 0.000000 8.389615 6.832064 11.691135 10.674157 3.692468 2.750671 8.173358 5.268063 4.020995 7.741353 9.327419 9.377443 6.269345 6.966699 10.762821 8.863303 10.666534 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005597 8.424351 5.714333 8.329495 9.535299 6.120030 10.880759 11.420447 11.213486 9.650680 8.923617 7.901745 1.768414 0.000000 7.230872 5.131357 10.119868 9.225600 2.434496 3.313930 6.642245 4.084422 4.363127 6.407773 7.966527 7.850586 4.876123 5.365386 9.458065 7.524577 9.142287 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780874 8.134456 4.668837 7.058799 7.932955 4.747077 9.697571 10.037822 9.921060 8.251227 7.747075 6.511546 1.789067 1.774684 0.000000 4.417065 6.250721 8.723158 7.089965 3.844017 4.607551 5.661977 3.022395 3.833287 4.362752 6.185367 6.667798 3.922125 5.392868 7.175094 6.508673 7.518651 3.066132 3.033812 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994346 4.520743 7.437200 4.052907 7.142170 8.174742 7.218699 7.597529 6.373210 6.135815 6.305473 5.798440 5.471124 0.000000 5.368664 7.189157 9.731135 8.946986 6.150678 3.998339 7.169445 4.773827 2.745375 6.372195 6.450491 7.592131 6.043815 6.775436 7.199641 5.904351 8.829271 4.956772 3.974893 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949216 7.074688 8.032504 6.786137 6.663838 8.020155 7.739508 6.812403 5.164753 5.662329 6.175990 6.600778 6.494557 4.301900 0.000000 4.324627 7.612844 8.581850 6.850057 6.093553 6.724052 6.311682 4.714852 5.644699 4.887389 6.198779 6.941975 5.228143 6.562239 6.691214 6.846244 7.442029 5.266350 5.314085 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373674 4.750803 7.894930 5.513066 6.486907 7.780796 6.488970 7.909276 6.558449 6.868236 8.637669 8.240233 7.880297 2.471966 4.963365 0.000000 5.295521 8.407020 9.607165 8.760169 7.764667 6.329406 7.697429 5.996392 4.977009 6.746135 6.466467 7.837818 6.968032 7.744444 6.718818 6.278849 8.766784 6.556694 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081254 7.226858 8.462511 7.752574 5.956587 7.619801 7.064224 7.162641 5.395551 6.454282 8.551800 8.830819 8.630211 4.964877 2.481110 4.302582 0.000000 4.791742 8.592284 9.039710 7.753956 7.744680 7.399219 7.311125 5.974531 6.082190 6.093862 6.340030 7.528483 6.630323 7.652297 6.447158 6.739254 8.094537 6.678895 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253628 6.201693 8.396136 7.230518 5.854387 7.491388 6.399210 7.704710 6.105105 7.015335 9.563237 9.499364 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243724 0.000000 3.597639 5.028259 2.267295 0.000000 5.388949 3.982717 8.327567 7.102763 0.000000 7.142232 6.804387 11.075406 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772609 7.734959 0.000000 3.199207 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431017 6.948471 10.674002 9.661666 4.625240 1.404520 7.481186 4.340922 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193740 2.419779 4.298635 7.631855 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697562 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772225 1.561893 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739989 1.382108 2.569829 6.688951 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449788 3.735911 5.692524 8.750947 3.948462 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733982 4.357392 4.709822 6.351971 7.606853 3.191686 4.352898 7.128415 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229204 10.062029 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891541 7.984821 6.810816 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535089 6.880624 0.000000 5.252060 5.022013 9.098598 8.000445 2.379786 2.218736 5.666350 2.420078 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091361 8.022437 1.486745 0.000000 5.220715 5.959457 9.487277 8.381720 3.720823 2.171061 6.267813 3.112663 1.317485 5.405233 6.519598 7.166629 4.535728 5.555999 7.670835 6.184203 8.420200 2.675331 1.440424 0.000000 6.543682 5.723887 10.209989 9.227131 2.964082 1.344400 6.762607 3.643949 2.248747 6.214947 7.546414 7.840232 4.903178 5.682834 8.908062 7.057844 9.179947 2.525235 1.374048 2.216952 0.000000 4.469142 6.311528 9.013496 7.817053 4.538430 3.579912 6.077757 3.295532 2.404765 5.024861 5.970041 6.819922 4.573590 5.682761 6.915011 5.832700 7.938908 3.397997 2.650950 1.480003 3.675091 0.000000 7.552795 5.876711 10.772827 9.878511 3.135407 2.412268 7.300110 4.473483 3.634803 6.958478 8.373289 8.444165 5.492174 6.066783 9.817837 7.837852 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131796 6.451565 8.673378 7.189804 4.522816 4.597102 5.801274 3.273798 3.562714 4.528591 5.889695 6.618248 4.281288 5.612058 6.763192 6.112957 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733781 6.992734 9.268069 8.283471 5.790954 4.267867 6.685629 4.300923 2.945827 5.724486 6.058831 7.168433 5.509267 6.412545 6.787551 5.769287 8.296332 4.593940 3.789044 2.495668 4.639916 1.403886 6.107631 2.423329 0.000000 4.081821 7.234620 8.599130 7.063109 5.752779 5.886601 6.173291 4.258704 4.729147 4.826862 5.902924 6.780910 5.011699 6.280263 6.482491 6.322153 7.485417 4.779623 4.618601 3.785499 5.822765 2.426206 7.201539 1.394558 2.793004 0.000000 4.685826 7.717200 9.193743 8.168379 6.792036 5.634495 7.006071 5.087346 4.285795 5.958299 6.067674 7.314252 6.089817 7.000471 6.504127 5.987519 8.257380 5.607033 5.009206 3.777656 5.969533 2.426678 7.439678 2.794281 1.394350 2.418139 0.000000 4.369353 7.829835 8.863285 7.574237 6.778513 6.324326 6.768390 5.071947 5.023388 5.548263 5.990973 7.128082 5.873115 6.942138 6.346563 6.261169 7.861077 5.686774 5.348662 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708978 3.653520 6.685436 5.665846 3.177959 4.520971 3.488247 1.012986 4.038154 2.729838 3.870205 4.361980 2.101444 2.978355 5.174495 3.797595 5.620620 2.071269 2.577691 2.814801 3.837846 2.715348 4.876054 2.893605 3.491132 3.759564 4.233570 4.349188 0.000000 2.442738 4.161076 4.574156 2.682731 4.770220 7.807769 2.160940 3.325235 7.352925 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441132 5.625338 6.039656 6.901560 5.555578 7.639089 4.804057 6.313742 4.933235 6.407305 5.771217 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958169 2.078015 4.927946 8.714863 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074617 7.113341 7.621561 8.082078 7.425741 8.554999 7.381475 7.736802 7.650250 7.989304 7.948570 4.878902 4.024764 0.000000 3.850384 3.087931 6.180970 4.746268 2.436233 6.206812 2.763912 2.064012 6.164479 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234069 5.023220 2.564152 4.019634 4.952565 5.059562 5.106416 5.476295 4.655572 6.202695 5.440640 6.807154 6.475372 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167945 9.313500 4.533036 5.945056 8.499758 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761114 7.502678 8.922248 6.634884 9.941315 6.578370 6.298255 6.188315 5.886648 5.827623 5.268930 5.001358 4.040964 6.660081 0.000000 3.774482 5.659902 2.824195 3.861210 8.500936 10.185527 4.191199 6.458020 9.561698 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781950 8.507187 8.517963 9.616711 7.854025 10.436482 7.780055 7.699033 7.553848 7.466735 7.392152 5.984188 5.161349 3.016840 6.774013 1.774276 0.000000 2.938696 5.908080 2.982555 2.915145 8.082508 9.973106 3.897946 6.003204 9.234969 3.939041 2.181423 2.864346 5.371653 5.100159 1.091261 3.476098 2.611984 7.366655 8.144923 8.087522 9.391336 7.238184 10.320382 6.875808 7.196431 6.457785 6.793921 6.411881 5.570051 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179320 5.053664 7.203797 8.473481 3.778235 5.328538 8.064410 4.521230 2.167101 2.858638 5.048270 4.087724 2.729771 1.096631 4.038303 6.463842 7.038338 7.180087 7.919627 6.887130 8.596496 7.207095 6.762761 7.398444 6.963495 7.280113 4.836301 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692979 7.353386 4.060119 4.591698 6.731026 4.223502 2.183084 3.519104 4.713207 4.277445 2.784023 1.094014 4.756720 5.728256 6.036210 5.882088 6.990868 5.403996 7.913519 5.810953 5.102440 5.930192 5.235720 5.655459 3.835869 5.129470 3.645827 5.801254 2.537298 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030364 5.480076 6.822007 2.928039 3.658965 6.502692 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720085 5.306794 5.579122 6.185968 5.471099 6.859290 5.846091 5.583472 6.293251 6.047135 6.387339 3.220822 4.506192 2.641258 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044019 6.120384 11.121680 10.426435 4.005384 2.676881 7.758944 5.106591 3.978567 7.560040 8.683290 8.796379 6.121417 6.481264 10.118221 7.967549 10.213387 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542041 6.479173 7.903460 7.851286 8.481094 5.395500 8.332807 8.791418 6.221413 10.207641 10.662014 10.715638 8.635036 8.011192 6.964388 0.000000 8.389595 6.832037 11.691114 10.674151 3.692457 2.750679 8.173342 5.268054 4.021000 7.741345 9.327386 9.377419 6.269338 6.966680 10.762788 8.863255 10.666517 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714325 8.329496 9.535268 6.120033 10.880722 11.420410 11.213463 9.650626 8.923566 7.901695 1.768414 0.000000 7.230855 5.131325 10.119847 9.225601 2.434504 3.313930 6.642233 4.084420 4.363127 6.407773 7.966491 7.850561 4.876126 5.365369 9.458029 7.524520 9.142273 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950336 6.511804 7.319101 7.780866 8.134452 4.668831 7.058813 7.932920 4.747100 9.697529 10.037780 9.921036 8.251163 7.747014 6.511485 1.789067 1.774683 0.000000 4.417109 6.250740 8.723194 7.089993 3.844024 4.607546 5.662004 3.022414 3.833280 4.362781 6.185408 6.667832 3.922142 5.392890 7.175139 6.508711 7.518683 3.066142 3.033816 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994370 4.520768 7.437232 4.052907 7.142218 8.174786 7.218744 7.597567 6.373252 6.135847 6.305476 5.798427 5.471131 0.000000 5.368606 7.189149 9.731085 8.946926 6.150666 3.998345 7.169407 4.773804 2.745385 6.372151 6.450438 7.592085 6.043787 6.775414 7.199578 5.904309 8.829218 4.956759 3.974888 2.693357 4.567793 2.154076 5.980816 3.404155 1.084873 3.877859 2.156806 3.404426 3.949190 7.074639 8.032466 6.786111 6.663771 8.020096 7.739441 6.812364 5.164707 5.662297 6.175989 6.600784 6.494546 4.301900 0.000000 4.324675 7.612861 8.581886 6.850069 6.093551 6.724050 6.311700 4.714858 5.644696 4.887402 6.198831 6.942009 5.228143 6.562253 6.691277 6.846302 7.442057 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373686 4.750802 7.894965 5.513045 6.486981 7.780858 6.489027 7.909335 6.558518 6.868283 8.637673 8.240222 7.880300 2.471967 4.963366 0.000000 5.295463 8.407014 9.607113 8.760095 7.764654 6.329412 7.697387 5.996367 4.977017 6.746083 6.466424 7.837774 6.967997 7.744420 6.718764 6.278832 8.766724 6.556680 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081228 7.226793 8.462478 7.752534 5.956535 7.619753 7.064155 7.162628 5.395541 6.454274 8.551800 8.830822 8.630201 4.964877 2.481111 4.302582 0.000000 4.791733 8.592289 9.039698 7.753912 7.744670 7.399221 7.311108 5.974518 6.082192 6.093833 6.340039 7.528476 6.630299 7.652289 6.447169 6.739286 8.094513 6.678887 6.417581 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253618 6.201644 8.396139 7.230480 5.854413 7.491404 6.399203 7.704746 6.105152 7.015363 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8774,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243728 0.000000 3.597645 5.028257 2.267295 0.000000 5.388949 3.982750 8.327573 7.102748 0.000000 7.142258 6.804396 11.075430 10.126938 4.248997 0.000000 2.634602 2.377793 3.561928 2.762412 4.772613 7.734971 0.000000 3.199214 3.258696 6.742783 5.592443 2.275909 4.577169 3.290583 0.000000 6.431042 6.948472 10.674024 9.661684 4.625239 1.404520 7.481198 4.340926 0.000000 1.851564 3.293841 4.473807 3.037353 4.290466 7.110017 1.460853 2.571363 6.691828 0.000000 1.897131 3.940025 3.309001 3.276949 6.362407 8.193778 2.419780 4.298647 7.631887 2.744691 0.000000 2.766846 3.215560 2.382164 2.402593 6.131004 8.697587 1.458099 4.434687 8.336703 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405987 2.781076 5.944650 2.111065 1.433585 5.772228 1.561894 3.779813 3.463976 0.000000 3.304527 1.214221 4.758656 4.116504 3.715163 6.739997 1.382108 2.569830 6.688957 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177050 3.505781 7.818470 9.449832 3.735911 5.692534 8.750984 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733979 4.357387 4.709825 6.352005 7.606906 3.191688 4.352914 7.128454 3.663746 1.537148 2.560012 4.179798 3.469868 2.515956 0.000000 3.602787 4.516615 1.256072 1.258200 7.229203 10.062049 2.501803 5.631325 9.645194 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544178 3.891558 7.984829 6.810812 1.235257 3.643650 4.453912 1.363587 3.730521 3.818779 5.627496 5.682835 2.443543 3.495060 7.041087 5.535120 6.880629 0.000000 5.252074 5.022023 9.098612 8.000449 2.379785 2.218736 5.666359 2.420079 2.275991 4.966745 6.403797 6.744862 3.769562 4.738047 7.733194 6.091398 8.022448 1.486745 0.000000 5.220734 5.959458 9.487292 8.381735 3.720824 2.171061 6.267823 3.112668 1.317485 5.405243 6.519621 7.166645 4.535733 5.556004 7.670861 6.184231 8.420215 2.675332 1.440424 0.000000 6.543702 5.723902 10.210009 9.227135 2.964078 1.344400 6.762617 3.643949 2.248746 6.214950 7.546449 7.840255 4.903176 5.682844 8.908099 7.057897 9.179962 2.525234 1.374049 2.216952 0.000000 4.469158 6.311524 9.013508 7.817076 4.538434 3.579911 6.077769 3.295542 2.404764 5.024879 5.970053 6.819934 4.573602 5.682766 6.915026 5.832707 7.938924 3.398002 2.650951 1.480003 3.675092 0.000000 7.552815 5.876735 10.772850 9.878510 3.135403 2.412267 7.300121 4.473482 3.634802 6.958478 8.373329 8.444191 5.492170 6.066796 9.817879 7.837915 9.786679 3.235514 2.631025 3.696266 1.486243 5.137489 0.000000 4.131768 6.451549 8.673355 7.189796 4.522815 4.597105 5.801261 3.273792 3.562719 4.528581 5.889666 6.618227 4.281286 5.612044 6.763159 6.112924 7.522808 3.532607 3.253398 2.508116 4.449106 1.404131 5.814320 0.000000 4.733835 6.992742 9.268114 8.283531 5.790967 4.267862 6.685667 4.300948 2.945818 5.724532 6.058877 7.168475 5.509298 6.412568 6.787604 5.769319 8.296383 4.593954 3.789050 2.495667 4.639917 1.403886 6.107633 2.423329 0.000000 4.081791 7.234604 8.599107 7.063111 5.752782 5.886603 6.173283 4.258705 4.729150 4.826862 5.902886 6.780888 5.011706 6.280254 6.482446 6.322105 7.485403 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685878 7.717207 9.193790 8.168450 6.792050 5.634490 7.006112 5.087372 4.285787 5.958351 6.067712 7.314293 6.089853 7.000495 6.504173 5.987533 8.257435 5.607048 5.009211 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369366 7.829830 8.863298 7.574282 6.778523 6.324325 6.768409 5.071963 5.023386 5.548295 5.990969 7.128092 5.873141 6.942147 6.346558 6.261143 7.861101 5.686783 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708997 3.653507 6.685446 5.665861 3.177958 4.520975 3.488252 1.012986 4.038160 2.729849 3.870220 4.361990 2.101445 2.978350 5.174513 3.797607 5.620632 2.071269 2.577693 2.814806 3.837848 2.715356 4.876056 2.893592 3.491161 3.759559 4.233598 4.349201 0.000000 2.442738 4.161077 4.574154 2.682730 4.770198 7.807769 2.160940 3.325236 7.352934 1.087481 3.446193 3.056286 2.278106 2.956528 4.375688 4.591221 3.318429 4.441121 5.625335 6.039665 6.901554 5.555600 7.639076 4.804055 6.313795 4.933249 6.407370 5.771266 3.571746 0.000000 3.664896 2.970979 2.505408 3.245170 6.460517 8.958199 2.078015 4.927954 8.714886 3.368519 2.188506 1.092690 4.011143 2.763952 3.128965 2.568132 2.177005 6.074634 7.113361 7.621578 8.082107 7.425749 8.555034 7.381453 7.736837 7.650224 7.989334 7.948571 4.878909 4.024763 0.000000 3.850384 3.087931 6.180966 4.746259 2.436216 6.206802 2.763909 2.064010 6.164479 2.234017 4.739845 4.208504 1.091820 2.223537 6.100997 5.234072 5.023214 2.564142 4.019628 4.952569 5.059547 5.106435 5.476272 4.655586 6.202729 5.440668 6.807198 6.475413 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250991 4.477284 8.167959 9.313551 4.533036 5.945068 8.499801 4.531818 2.174707 3.548650 5.693022 5.411880 1.094254 2.720184 3.958402 7.264482 7.761144 7.502708 8.922292 6.634898 9.941365 6.578332 6.298308 6.188259 5.886688 5.827606 5.268949 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824185 3.861212 8.500952 10.185574 4.191199 6.458031 9.561736 4.711182 2.160433 2.832056 5.879590 5.183866 1.094032 2.786639 2.970079 7.781969 8.507215 8.517990 9.616753 7.854038 10.436531 7.780022 7.699082 7.553802 7.466774 7.392142 5.984204 5.161346 3.016841 6.774011 1.774277 0.000000 2.938697 5.908078 2.982548 2.915149 8.082509 9.973141 3.897945 6.003212 9.235003 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366663 8.144942 8.087545 9.391363 7.238202 10.320411 6.875779 7.196491 6.457749 6.793980 6.411891 5.570070 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789869 4.128437 4.179315 5.053666 7.203836 8.473539 3.778237 5.328554 8.064451 4.521232 2.167101 2.858639 5.048275 4.087728 2.729770 1.096631 4.038302 6.463875 7.038378 7.180116 7.919684 6.887136 8.596567 7.207062 6.762790 7.398395 6.963505 7.280084 4.836312 5.400485 2.499363 6.057362 3.005473 2.549831 3.757161 0.000000 2.964073 4.581531 5.223766 5.457535 6.693013 7.353447 4.060120 4.591714 6.731072 4.223503 2.183084 3.519104 4.713212 4.277445 2.784024 1.094014 4.756720 5.728287 6.036251 5.882120 6.990927 5.404001 7.913588 5.810915 5.102470 5.930133 5.235726 5.655419 3.835882 5.129471 3.645827 5.801258 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849527 4.855286 5.030365 5.480118 6.822058 2.928041 3.658982 6.502727 3.465143 2.193253 2.753126 3.570389 2.769771 3.481866 1.092793 4.278680 4.720121 5.306833 5.579149 6.186022 5.471105 6.859356 5.846064 5.583497 6.293212 6.047143 6.387316 3.220831 4.506195 2.641256 4.609489 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044035 6.120386 11.121695 10.426427 4.005370 2.676887 7.758942 5.106579 3.978569 7.560031 8.683325 8.796396 6.121398 6.481259 10.118262 7.967608 10.213394 4.007651 3.337702 4.238830 2.131388 5.692589 1.094062 6.542038 6.479174 7.903456 7.851285 8.481093 5.395491 8.332786 8.791443 6.221375 10.207693 10.662061 10.715666 8.635103 8.011261 6.964445 0.000000 8.389618 6.832074 11.691142 10.674156 3.692468 2.750670 8.173361 5.268064 4.020994 7.741353 9.327428 9.377450 6.269346 6.966704 10.762829 8.863318 10.666537 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252445 6.690386 7.643893 8.005596 8.424351 5.714334 8.329491 9.535310 6.120027 10.880769 11.420458 11.213492 9.650698 8.923634 7.901762 1.768414 0.000000 7.230876 5.131366 10.119875 9.225598 2.434496 3.313930 6.642248 4.084421 4.363127 6.407773 7.966537 7.850593 4.876122 5.365392 9.458075 7.524593 9.142290 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511814 7.319100 7.780875 8.134456 4.668837 7.058795 7.932966 4.747072 9.697581 10.037834 9.921066 8.251246 7.747092 6.511564 1.789067 1.774684 0.000000 4.417051 6.250714 8.723144 7.089950 3.844012 4.607553 5.661965 3.022389 3.833289 4.362740 6.185355 6.667786 3.922117 5.392860 7.175081 6.508664 7.518636 3.066126 3.033809 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994339 4.520730 7.437189 4.052902 7.142157 8.174729 7.218684 7.597521 6.373202 6.135809 6.305471 5.798442 5.471121 0.000000 5.368681 7.189167 9.731154 8.947003 6.150682 3.998336 7.169460 4.773835 2.745371 6.372208 6.450511 7.592149 6.043824 6.775447 7.199663 5.904373 8.829289 4.956777 3.974895 2.693357 4.567795 2.154076 5.980818 3.404154 1.084873 3.877859 2.156806 3.404426 3.949226 7.074700 8.032523 6.786145 6.663861 8.020178 7.739529 6.812425 5.164776 5.662348 6.175991 6.600776 6.494560 4.301900 0.000000 4.324612 7.612837 8.581833 6.850044 6.093550 6.724053 6.311672 4.714850 5.644701 4.887380 6.198763 6.941962 5.228139 6.562232 6.691195 6.846230 7.442014 5.266348 5.314084 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373671 4.750795 7.894917 5.513067 6.486887 7.780777 6.488950 7.909261 6.558434 6.868225 8.637668 8.240234 7.880295 2.471966 4.963365 0.000000 5.295537 8.407028 9.607183 8.760189 7.764671 6.329404 7.697443 5.996400 4.977006 6.746149 6.466484 7.837834 6.968042 7.744454 6.718838 6.278863 8.766802 6.556699 5.909140 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081263 7.226873 8.462526 7.752584 5.956607 7.619820 7.064246 7.162655 5.395565 6.454294 8.551801 8.830818 8.630213 4.964877 2.481110 4.302582 0.000000 4.791744 8.592285 9.039711 7.753963 7.744681 7.399219 7.311129 5.974535 6.082190 6.093867 6.340029 7.528485 6.630328 7.652299 6.447156 6.739250 8.094539 6.678897 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253632 6.201700 8.396137 7.230526 5.854382 7.491385 6.399210 7.704706 6.105099 7.015332 9.563237 9.499365 9.193084 4.297363 4.301960 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0015,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0922,2.7992;1.6216,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4557,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726365 0.1133971 0.0914602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028258 2.267295 0.000000 5.388950 3.982716 8.327567 7.102764 0.000000 7.142231 6.804388 11.075405 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772609 7.734958 0.000000 3.199206 3.258696 6.742777 5.592439 2.275910 4.577167 3.290578 0.000000 6.431015 6.948472 10.674001 9.661665 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290476 7.110008 1.460853 2.571359 6.691815 0.000000 1.897130 3.940028 3.309006 3.276946 6.362392 8.193739 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382165 2.402593 6.130994 8.697561 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781079 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739990 1.382108 2.569829 6.688951 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505778 7.818458 9.449787 3.735911 5.692523 8.750945 3.948463 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357393 4.709822 6.351970 7.606852 3.191686 4.352898 7.128414 3.663744 1.537148 2.560011 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631319 9.645172 3.259794 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544171 3.891541 7.984821 6.810815 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535088 6.880624 0.000000 5.252059 5.022013 9.098597 8.000444 2.379786 2.218736 5.666350 2.420077 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091359 8.022436 1.486745 0.000000 5.220714 5.959458 9.487277 8.381719 3.720823 2.171061 6.267812 3.112663 1.317485 5.405232 6.519598 7.166628 4.535728 5.555999 7.670834 6.184203 8.420199 2.675331 1.440424 0.000000 6.543681 5.723888 10.209989 9.227130 2.964082 1.344400 6.762607 3.643948 2.248747 6.214947 7.546413 7.840232 4.903178 5.682835 8.908060 7.057843 9.179946 2.525235 1.374048 2.216952 0.000000 4.469141 6.311529 9.013495 7.817051 4.538429 3.579912 6.077756 3.295532 2.404765 5.024860 5.970040 6.819921 4.573589 5.682761 6.915011 5.832701 7.938906 3.397996 2.650949 1.480003 3.675091 0.000000 7.552794 5.876711 10.772827 9.878511 3.135408 2.412268 7.300110 4.473483 3.634803 6.958478 8.373288 8.444165 5.492175 6.066783 9.817836 7.837850 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131798 6.451567 8.673379 7.189803 4.522816 4.597102 5.801275 3.273799 3.562714 4.528591 5.889698 6.618249 4.281288 5.612058 6.763194 6.112960 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733777 6.992734 9.268065 8.283466 5.790953 4.267868 6.685626 4.300921 2.945827 5.724483 6.058828 7.168430 5.509264 6.412544 6.787548 5.769286 8.296328 4.593938 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081823 7.234621 8.599130 7.063107 5.752779 5.886601 6.173291 4.258704 4.729147 4.826861 5.902926 6.780911 5.011698 6.280263 6.482494 6.322156 7.485417 4.779623 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685822 7.717199 9.193740 8.168373 6.792035 5.634495 7.006068 5.087344 4.285795 5.958295 6.067672 7.314249 6.089814 7.000470 6.504125 5.987519 8.257376 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369351 7.829835 8.863283 7.574233 6.778512 6.324326 6.768389 5.071946 5.023388 5.548260 5.990973 7.128081 5.873113 6.942137 6.346564 6.261171 7.861075 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685435 5.665845 3.177959 4.520971 3.488246 1.012986 4.038154 2.729837 3.870204 4.361980 2.101444 2.978356 5.174494 3.797594 5.620619 2.071269 2.577691 2.814801 3.837845 2.715348 4.876054 2.893606 3.491131 3.759565 4.233568 4.349187 0.000000 2.442738 4.161076 4.574155 2.682730 4.770221 7.807768 2.160940 3.325235 7.352923 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591220 3.318430 4.441132 5.625338 6.039655 6.901560 5.555576 7.639090 4.804056 6.313738 4.933233 6.407300 5.771213 3.571732 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958170 2.078015 4.927946 8.714863 3.368519 2.188505 1.092690 4.011143 2.763951 3.128963 2.568132 2.177005 6.074617 7.113341 7.621561 8.082078 7.425741 8.554999 7.381477 7.736800 7.650252 7.989302 7.948570 4.878903 4.024764 0.000000 3.850384 3.087931 6.180970 4.746267 2.436234 6.206812 2.763912 2.064012 6.164478 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952565 5.059563 5.106415 5.476297 4.655571 6.202692 5.440638 6.807151 6.475369 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167945 9.313498 4.533036 5.945056 8.499756 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264463 7.761113 7.502677 8.922246 6.634884 9.941313 6.578373 6.298252 6.188319 5.886645 5.827624 5.268929 5.001358 4.040964 6.660081 0.000000 3.774482 5.659902 2.824196 3.861212 8.500936 10.185526 4.191199 6.458019 9.561696 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970082 7.781950 8.507186 8.517962 9.616710 7.854025 10.436481 7.780058 7.699030 7.553851 7.466732 7.392152 5.984187 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915145 8.082509 9.973105 3.897946 6.003204 9.234968 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366655 8.144923 8.087521 9.391335 7.238183 10.320381 6.875810 7.196428 6.457788 6.793917 6.411880 5.570051 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203795 8.473480 3.778234 5.328537 8.064409 4.521229 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463841 7.038337 7.180087 7.919625 6.887130 8.596493 7.207098 6.762760 7.398448 6.963495 7.280115 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692977 7.353384 4.060119 4.591697 6.731025 4.223502 2.183084 3.519104 4.713207 4.277444 2.784022 1.094014 4.756720 5.728255 6.036208 5.882088 6.990866 5.403997 7.913516 5.810957 5.102439 5.930197 5.235721 5.655462 3.835869 5.129470 3.645827 5.801254 2.537298 3.187613 3.766933 1.771938 0.000000 3.037182 2.849530 4.855291 5.030363 5.480074 6.822006 2.928039 3.658964 6.502691 3.465139 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720084 5.306793 5.579121 6.185966 5.471099 6.859288 5.846094 5.583472 6.293254 6.047135 6.387341 3.220822 4.506192 2.641259 4.609482 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044019 6.120386 11.121681 10.426436 4.005385 2.676880 7.758945 5.106592 3.978566 7.560041 8.683290 8.796380 6.121419 6.481266 10.118220 7.967548 10.213388 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851286 8.481095 5.395501 8.332808 8.791420 6.221416 10.207640 10.662013 10.715638 8.635034 8.011190 6.964387 0.000000 8.389594 6.832036 11.691113 10.674150 3.692456 2.750680 8.173341 5.268054 4.021000 7.741344 9.327385 9.377418 6.269337 6.966679 10.762786 8.863252 10.666516 3.947775 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643883 8.005598 8.424347 5.714325 8.329496 9.535268 6.120033 10.880720 11.420408 11.213462 9.650624 8.923564 7.901692 1.768414 0.000000 7.230854 5.131324 10.119846 9.225601 2.434505 3.313930 6.642232 4.084419 4.363127 6.407773 7.966490 7.850561 4.876127 5.365369 9.458027 7.524517 9.142273 2.860967 2.801678 4.118959 2.115801 5.449079 1.088696 5.950337 6.511804 7.319101 7.780866 8.134451 4.668831 7.058814 7.932920 4.747102 9.697527 10.037778 9.921035 8.251160 7.747010 6.511482 1.789067 1.774683 0.000000 4.417113 6.250743 8.723196 7.089994 3.844024 4.607545 5.662006 3.022417 3.833279 4.362783 6.185412 6.667835 3.922143 5.392892 7.175143 6.508715 7.518685 3.066143 3.033816 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994373 4.520769 7.437235 4.052908 7.142222 8.174790 7.218748 7.597571 6.373256 6.135850 6.305476 5.798425 5.471132 0.000000 5.368601 7.189149 9.731081 8.946921 6.150665 3.998346 7.169404 4.773802 2.745386 6.372146 6.450434 7.592082 6.043784 6.775412 7.199573 5.904306 8.829214 4.956758 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949187 7.074634 8.032464 6.786108 6.663766 8.020091 7.739435 6.812362 5.164704 5.662295 6.175989 6.600784 6.494546 4.301900 0.000000 4.324679 7.612863 8.581887 6.850069 6.093551 6.724049 6.311701 4.714859 5.644696 4.887403 6.198835 6.942011 5.228143 6.562254 6.691282 6.846307 7.442058 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373687 4.750801 7.894968 5.513043 6.486987 7.780863 6.489031 7.909340 6.558524 6.868287 8.637673 8.240220 7.880300 2.471967 4.963366 0.000000 5.295458 8.407013 9.607108 8.760088 7.764652 6.329412 7.697383 5.996365 4.977017 6.746078 6.466420 7.837770 6.967994 7.744418 6.718759 6.278830 8.766718 6.556678 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081226 7.226787 8.462475 7.752530 5.956530 7.619749 7.064149 7.162627 5.395540 6.454273 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791732 8.592289 9.039696 7.753907 7.744669 7.399221 7.311106 5.974517 6.082193 6.093830 6.340039 7.528475 6.630297 7.652288 6.447169 6.739288 8.094510 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253617 6.201640 8.396138 7.230476 5.854415 7.491405 6.399202 7.704749 6.105156 7.015365 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982744 8.327571 7.102751 0.000000 7.142254 6.804393 11.075425 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734969 0.000000 3.199213 3.258696 6.742782 5.592443 2.275909 4.577169 3.290582 0.000000 6.431039 6.948470 10.674020 9.661682 4.625239 1.404520 7.481196 4.340925 0.000000 1.851564 3.293841 4.473807 3.037354 4.290468 7.110016 1.460854 2.571362 6.691827 0.000000 1.897130 3.940026 3.309002 3.276948 6.362405 8.193772 2.419780 4.298645 7.631881 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697582 1.458099 4.434686 8.336699 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405988 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715159 6.739995 1.382108 2.569830 6.688955 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818468 9.449825 3.735911 5.692533 8.750978 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357388 4.709824 6.351999 7.606897 3.191687 4.352912 7.128446 3.663746 1.537148 2.560012 4.179797 3.469868 2.515957 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062045 2.501803 5.631325 9.645190 3.259795 2.630318 1.563573 4.501082 3.815831 2.882144 3.898999 0.000000 4.544177 3.891554 7.984827 6.810813 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495058 7.041085 5.535114 6.880628 0.000000 5.252073 5.022020 9.098609 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403793 6.744859 3.769561 4.738045 7.733190 6.091391 8.022446 1.486745 0.000000 5.220732 5.959456 9.487290 8.381733 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519617 7.166642 4.535732 5.556002 7.670857 6.184225 8.420213 2.675332 1.440424 0.000000 6.543700 5.723898 10.210005 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546443 7.840250 4.903176 5.682842 8.908093 7.057888 9.179959 2.525234 1.374049 2.216952 0.000000 4.469156 6.311523 9.013506 7.817073 4.538434 3.579911 6.077766 3.295540 2.404764 5.024876 5.970050 6.819932 4.573600 5.682764 6.915023 5.832704 7.938922 3.398001 2.650951 1.480003 3.675092 0.000000 7.552813 5.876730 10.772846 9.878511 3.135404 2.412267 7.300119 4.473483 3.634802 6.958478 8.373322 8.444186 5.492170 6.066793 9.817872 7.837904 9.786676 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131774 6.451551 8.673361 7.189800 4.522816 4.597104 5.801264 3.273793 3.562717 4.528584 5.889671 6.618231 4.281287 5.612047 6.763165 6.112929 7.522813 3.532609 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733825 6.992738 9.268105 8.283521 5.790964 4.267863 6.685659 4.300943 2.945820 5.724524 6.058867 7.168466 5.509292 6.412562 6.787594 5.769310 8.296374 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081797 7.234606 8.599113 7.063114 5.752782 5.886602 6.173285 4.258705 4.729149 4.826864 5.902893 6.780893 5.011706 6.280256 6.482454 6.322112 7.485408 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685869 7.717203 9.193781 8.168438 6.792048 5.634491 7.006104 5.087367 4.285788 5.958342 6.067704 7.314285 6.089846 7.000489 6.504164 5.987527 8.257425 5.607045 5.009210 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369364 7.829830 8.863297 7.574276 6.778522 6.324325 6.768406 5.071960 5.023386 5.548290 5.990969 7.128090 5.873137 6.942145 6.346559 6.261145 7.861098 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653509 6.685444 5.665860 3.177958 4.520975 3.488251 1.012986 4.038159 2.729848 3.870218 4.361988 2.101445 2.978351 5.174510 3.797604 5.620631 2.071269 2.577692 2.814805 3.837848 2.715354 4.876056 2.893595 3.491155 3.759560 4.233592 4.349198 0.000000 2.442739 4.161076 4.574155 2.682730 4.770202 7.807770 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318430 4.441123 5.625336 6.039664 6.901556 5.555598 7.639078 4.804058 6.313787 4.933250 6.407360 5.771260 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460513 8.958193 2.078015 4.927952 8.714880 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074630 7.113357 7.621573 8.082101 7.425747 8.555027 7.381457 7.736828 7.650229 7.989327 7.948570 4.878907 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436218 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223537 6.100997 5.234071 5.023216 2.564144 4.019629 4.952569 5.059550 5.106432 5.476276 4.655586 6.202723 5.440665 6.807190 6.475407 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313543 4.533036 5.945066 8.499794 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761139 7.502703 8.922285 6.634896 9.941357 6.578339 6.298298 6.188269 5.886680 5.827608 5.268946 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824186 3.861211 8.500949 10.185566 4.191199 6.458029 9.561730 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781965 8.507210 8.517985 9.616746 7.854036 10.436523 7.780028 7.699072 7.553810 7.466765 7.392143 5.984201 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982549 2.915147 8.082508 9.973136 3.897945 6.003210 9.234997 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611984 7.366662 8.144939 8.087541 9.391359 7.238199 10.320406 6.875785 7.196480 6.457757 6.793969 6.411890 5.570067 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128436 4.179315 5.053665 7.203829 8.473528 3.778237 5.328551 8.064442 4.521232 2.167101 2.858639 5.048274 4.087727 2.729770 1.096631 4.038302 6.463869 7.038370 7.180110 7.919674 6.887133 8.596555 7.207067 6.762781 7.398402 6.963500 7.280086 4.836309 5.400485 2.499363 6.057361 3.005474 2.549831 3.757161 0.000000 2.964073 4.581531 5.223766 5.457534 6.693007 7.353436 4.060120 4.591711 6.731063 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728281 6.036243 5.882113 6.990917 5.403998 7.913577 5.810920 5.102461 5.930141 5.235721 5.655423 3.835880 5.129471 3.645827 5.801257 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849527 4.855286 5.030365 5.480110 6.822048 2.928040 3.658979 6.502720 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720114 5.306825 5.579142 6.186012 5.471101 6.859344 5.846068 5.583489 6.293217 6.047137 6.387318 3.220829 4.506195 2.641256 4.609488 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044033 6.120383 11.121691 10.426427 4.005371 2.676886 7.758941 5.106581 3.978569 7.560032 8.683319 8.796392 6.121401 6.481259 10.118255 7.967598 10.213391 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395492 8.332789 8.791437 6.221381 10.207684 10.662052 10.715661 8.635091 8.011249 6.964435 0.000000 8.389615 6.832067 11.691137 10.674157 3.692468 2.750671 8.173359 5.268063 4.020994 7.741352 9.327421 9.377445 6.269345 6.966701 10.762823 8.863308 10.666535 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252443 6.690386 7.643892 8.005597 8.424351 5.714333 8.329493 9.535302 6.120029 10.880762 11.420450 11.213488 9.650686 8.923623 7.901751 1.768414 0.000000 7.230873 5.131360 10.119870 9.225600 2.434497 3.313930 6.642246 4.084421 4.363127 6.407774 7.966530 7.850588 4.876123 5.365388 9.458068 7.524582 9.142288 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780874 8.134456 4.668837 7.058799 7.932958 4.747076 9.697574 10.037826 9.921062 8.251233 7.747080 6.511552 1.789067 1.774684 0.000000 4.417063 6.250719 8.723155 7.089960 3.844016 4.607551 5.661974 3.022394 3.833287 4.362749 6.185365 6.667795 3.922123 5.392866 7.175092 6.508672 7.518647 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994345 4.520740 7.437198 4.052905 7.142168 8.174740 7.218695 7.597529 6.373210 6.135815 6.305472 5.798440 5.471123 0.000000 5.368667 7.189160 9.731140 8.946989 6.150678 3.998338 7.169448 4.773829 2.745374 6.372197 6.450496 7.592135 6.043817 6.775439 7.199647 5.904357 8.829276 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949218 7.074690 8.032510 6.786139 6.663844 8.020162 7.739513 6.812410 5.164760 5.662335 6.175990 6.600777 6.494558 4.301900 0.000000 4.324624 7.612842 8.581846 6.850053 6.093552 6.724052 6.311679 4.714852 5.644699 4.887386 6.198776 6.941972 5.228142 6.562237 6.691210 6.846242 7.442025 5.266349 5.314084 4.655317 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373674 4.750800 7.894927 5.513066 6.486903 7.780792 6.488965 7.909273 6.558448 6.868235 8.637669 8.240232 7.880296 2.471966 4.963365 0.000000 5.295524 8.407022 9.607170 8.760173 7.764668 6.329406 7.697432 5.996393 4.977008 6.746138 6.466472 7.837822 6.968033 7.744446 6.718824 6.278854 8.766788 6.556695 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403386 1.085622 2.157133 5.081256 7.226860 8.462515 7.752576 5.956593 7.619806 7.064229 7.162646 5.395556 6.454286 8.551800 8.830818 8.630211 4.964877 2.481110 4.302582 0.000000 4.791742 8.592285 9.039710 7.753956 7.744680 7.399219 7.311126 5.974532 6.082190 6.093863 6.340030 7.528483 6.630323 7.652297 6.447158 6.739254 8.094537 6.678896 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253629 6.201693 8.396137 7.230519 5.854387 7.491387 6.399210 7.704710 6.105105 7.015335 9.563237 9.499364 9.193084 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726365 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597639 5.028258 2.267295 0.000000 5.388950 3.982718 8.327567 7.102763 0.000000 7.142233 6.804389 11.075407 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772609 7.734959 0.000000 3.199207 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431017 6.948472 10.674003 9.661666 4.625240 1.404520 7.481186 4.340922 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571360 6.691816 0.000000 1.897130 3.940028 3.309006 3.276946 6.362393 8.193742 2.419779 4.298636 7.631856 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697563 1.458099 4.434681 8.336682 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772225 1.561893 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715146 6.739990 1.382108 2.569829 6.688952 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818459 9.449790 3.735911 5.692524 8.750948 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733982 4.357392 4.709822 6.351973 7.606856 3.191686 4.352899 7.128417 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062029 2.501803 5.631320 9.645174 3.259794 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544172 3.891541 7.984821 6.810815 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627480 5.682824 2.443544 3.495050 7.041073 5.535091 6.880624 0.000000 5.252060 5.022014 9.098598 8.000444 2.379786 2.218736 5.666351 2.420078 2.275991 4.966741 6.403774 6.744847 3.769561 4.738040 7.733170 6.091363 8.022437 1.486745 0.000000 5.220715 5.959458 9.487278 8.381720 3.720823 2.171061 6.267813 3.112663 1.317485 5.405233 6.519599 7.166630 4.535728 5.556000 7.670836 6.184205 8.420200 2.675331 1.440424 0.000000 6.543683 5.723889 10.209990 9.227130 2.964081 1.344400 6.762607 3.643948 2.248747 6.214947 7.546416 7.840233 4.903178 5.682835 8.908063 7.057847 9.179947 2.525235 1.374048 2.216952 0.000000 4.469142 6.311528 9.013496 7.817052 4.538430 3.579912 6.077757 3.295532 2.404765 5.024861 5.970041 6.819922 4.573590 5.682761 6.915012 5.832701 7.938908 3.397996 2.650950 1.480003 3.675091 0.000000 7.552796 5.876713 10.772828 9.878511 3.135407 2.412268 7.300110 4.473483 3.634803 6.958478 8.373291 8.444166 5.492175 6.066784 9.817839 7.837855 9.786665 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131796 6.451566 8.673378 7.189803 4.522816 4.597102 5.801274 3.273798 3.562714 4.528590 5.889695 6.618248 4.281288 5.612057 6.763192 6.112958 7.522824 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733781 6.992734 9.268069 8.283470 5.790954 4.267867 6.685629 4.300923 2.945827 5.724486 6.058831 7.168433 5.509266 6.412545 6.787552 5.769288 8.296332 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081820 7.234619 8.599129 7.063107 5.752779 5.886601 6.173291 4.258704 4.729147 4.826861 5.902923 6.780909 5.011699 6.280263 6.482490 6.322152 7.485416 4.779623 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685825 7.717199 9.193743 8.168378 6.792036 5.634495 7.006071 5.087346 4.285794 5.958299 6.067674 7.314252 6.089816 7.000471 6.504127 5.987519 8.257379 5.607033 5.009206 3.777656 5.969533 2.426678 7.439678 2.794281 1.394350 2.418139 0.000000 4.369352 7.829834 8.863284 7.574236 6.778513 6.324326 6.768390 5.071947 5.023388 5.548262 5.990972 7.128082 5.873115 6.942137 6.346563 6.261168 7.861076 5.686774 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708978 3.653520 6.685436 5.665846 3.177959 4.520971 3.488247 1.012986 4.038155 2.729838 3.870206 4.361981 2.101444 2.978355 5.174496 3.797596 5.620620 2.071269 2.577691 2.814801 3.837846 2.715348 4.876054 2.893605 3.491132 3.759564 4.233570 4.349188 0.000000 2.442738 4.161076 4.574155 2.682730 4.770220 7.807769 2.160940 3.325235 7.352924 1.087480 3.446193 3.056287 2.278106 2.956528 4.375691 4.591220 3.318430 4.441131 5.625338 6.039656 6.901560 5.555578 7.639089 4.804056 6.313742 4.933234 6.407305 5.771216 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460498 8.958171 2.078015 4.927947 8.714865 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074618 7.113342 7.621562 8.082080 7.425741 8.555001 7.381475 7.736802 7.650250 7.989304 7.948569 4.878903 4.024764 0.000000 3.850384 3.087931 6.180969 4.746267 2.436233 6.206811 2.763912 2.064012 6.164478 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234069 5.023219 2.564152 4.019634 4.952565 5.059562 5.106416 5.476295 4.655572 6.202695 5.440640 6.807154 6.475372 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167946 9.313502 4.533036 5.945057 8.499759 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264465 7.761116 7.502680 8.922250 6.634885 9.941317 6.578370 6.298255 6.188314 5.886648 5.827623 5.268931 5.001357 4.040964 6.660081 0.000000 3.774482 5.659902 2.824195 3.861211 8.500937 10.185530 4.191199 6.458020 9.561699 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781951 8.507189 8.517964 9.616713 7.854026 10.436485 7.780055 7.699034 7.553847 7.466735 7.392151 5.984188 5.161349 3.016840 6.774013 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082508 9.973107 3.897946 6.003204 9.234970 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144924 8.087522 9.391337 7.238184 10.320383 6.875807 7.196432 6.457785 6.793921 6.411880 5.570052 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179320 5.053664 7.203799 8.473484 3.778235 5.328538 8.064412 4.521230 2.167101 2.858638 5.048270 4.087725 2.729771 1.096631 4.038303 6.463843 7.038340 7.180089 7.919630 6.887131 8.596499 7.207096 6.762762 7.398444 6.963495 7.280113 4.836302 5.400484 2.499362 6.057359 3.005474 2.549831 3.757162 0.000000 2.964073 4.581535 5.223771 5.457531 6.692980 7.353389 4.060119 4.591699 6.731029 4.223503 2.183084 3.519104 4.713208 4.277445 2.784023 1.094014 4.756720 5.728257 6.036212 5.882090 6.990871 5.403997 7.913522 5.810954 5.102441 5.930192 5.235721 5.655459 3.835870 5.129470 3.645827 5.801255 2.537298 3.187613 3.766933 1.771938 0.000000 3.037183 2.849531 4.855290 5.030363 5.480077 6.822010 2.928039 3.658966 6.502694 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720087 5.306796 5.579124 6.185970 5.471100 6.859293 5.846092 5.583473 6.293251 6.047134 6.387339 3.220823 4.506192 2.641258 4.609484 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044020 6.120387 11.121683 10.426436 4.005385 2.676880 7.758946 5.106592 3.978566 7.560041 8.683293 8.796382 6.121418 6.481266 10.118224 7.967553 10.213389 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542041 6.479173 7.903460 7.851286 8.481095 5.395501 8.332807 8.791422 6.221414 10.207645 10.662017 10.715640 8.635040 8.011196 6.964392 0.000000 8.389596 6.832038 11.691114 10.674150 3.692456 2.750680 8.173342 5.268054 4.021000 7.741344 9.327388 9.377420 6.269338 6.966680 10.762789 8.863257 10.666517 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643883 8.005597 8.424347 5.714325 8.329495 9.535270 6.120032 10.880724 11.420411 11.213463 9.650629 8.923569 7.901698 1.768414 0.000000 7.230855 5.131327 10.119848 9.225601 2.434505 3.313930 6.642233 4.084420 4.363127 6.407773 7.966493 7.850563 4.876126 5.365371 9.458031 7.524522 9.142274 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668831 7.058813 7.932922 4.747100 9.697531 10.037782 9.921037 8.251166 7.747016 6.511488 1.789067 1.774683 0.000000 4.417108 6.250741 8.723193 7.089991 3.844024 4.607546 5.662003 3.022415 3.833280 4.362780 6.185408 6.667832 3.922142 5.392890 7.175139 6.508712 7.518682 3.066142 3.033816 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994371 4.520767 7.437232 4.052907 7.142218 8.174786 7.218743 7.597568 6.373253 6.135848 6.305476 5.798426 5.471131 0.000000 5.368606 7.189149 9.731086 8.946926 6.150666 3.998345 7.169407 4.773804 2.745385 6.372150 6.450438 7.592086 6.043787 6.775414 7.199579 5.904310 8.829218 4.956759 3.974888 2.693357 4.567793 2.154076 5.980816 3.404155 1.084873 3.877859 2.156806 3.404426 3.949189 7.074638 8.032467 6.786110 6.663772 8.020097 7.739442 6.812366 5.164709 5.662298 6.175989 6.600784 6.494546 4.301900 0.000000 4.324674 7.612861 8.581884 6.850067 6.093551 6.724050 6.311699 4.714859 5.644696 4.887401 6.198830 6.942008 5.228143 6.562253 6.691276 6.846302 7.442055 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373686 4.750801 7.894964 5.513045 6.486980 7.780857 6.489025 7.909335 6.558518 6.868283 8.637673 8.240221 7.880300 2.471967 4.963366 0.000000 5.295463 8.407013 9.607113 8.760094 7.764653 6.329412 7.697387 5.996367 4.977017 6.746083 6.466424 7.837774 6.967997 7.744420 6.718764 6.278832 8.766724 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081228 7.226793 8.462478 7.752534 5.956535 7.619754 7.064156 7.162629 5.395541 6.454273 8.551800 8.830822 8.630201 4.964877 2.481111 4.302582 0.000000 4.791732 8.592289 9.039697 7.753910 7.744670 7.399221 7.311107 5.974518 6.082192 6.093832 6.340038 7.528475 6.630299 7.652289 6.447168 6.739285 8.094512 6.678887 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253618 6.201644 8.396138 7.230480 5.854412 7.491403 6.399202 7.704746 6.105151 7.015362 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638646 5.243727 0.000000 3.597643 5.028258 2.267295 0.000000 5.388949 3.982741 8.327571 7.102753 0.000000 7.142253 6.804392 11.075424 10.126936 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258696 6.742781 5.592443 2.275910 4.577169 3.290582 0.000000 6.431037 6.948469 10.674018 9.661681 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293841 4.473808 3.037354 4.290468 7.110016 1.460853 2.571362 6.691826 0.000000 1.897130 3.940026 3.309002 3.276948 6.362403 8.193769 2.419780 4.298644 7.631879 2.744691 0.000000 2.766845 3.215559 2.382164 2.402593 6.131001 8.697581 1.458099 4.434686 8.336697 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405988 2.781076 5.944650 2.111065 1.433586 5.772227 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758655 4.116505 3.715158 6.739994 1.382108 2.569830 6.688954 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177052 3.505779 7.818467 9.449822 3.735911 5.692532 8.750976 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733979 4.357388 4.709824 6.351997 7.606893 3.191687 4.352910 7.128443 3.663746 1.537148 2.560012 4.179797 3.469868 2.515957 0.000000 3.602786 4.516615 1.256072 1.258200 7.229203 10.062044 2.501803 5.631324 9.645189 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544176 3.891552 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627492 5.682832 2.443543 3.495057 7.041084 5.535112 6.880628 0.000000 5.252072 5.022019 9.098608 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403791 6.744858 3.769561 4.738044 7.733188 6.091388 8.022445 1.486745 0.000000 5.220730 5.959455 9.487288 8.381732 3.720824 2.171061 6.267820 3.112667 1.317485 5.405241 6.519615 7.166641 4.535732 5.556002 7.670855 6.184223 8.420212 2.675332 1.440424 0.000000 6.543699 5.723897 10.210004 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546441 7.840249 4.903176 5.682841 8.908091 7.057884 9.179959 2.525234 1.374049 2.216952 0.000000 4.469155 6.311523 9.013505 7.817072 4.538434 3.579911 6.077765 3.295539 2.404764 5.024875 5.970049 6.819930 4.573599 5.682763 6.915022 5.832703 7.938921 3.398000 2.650950 1.480003 3.675092 0.000000 7.552812 5.876729 10.772844 9.878511 3.135404 2.412267 7.300118 4.473483 3.634803 6.958478 8.373320 8.444185 5.492171 6.066792 9.817870 7.837901 9.786675 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131776 6.451552 8.673363 7.189801 4.522816 4.597104 5.801265 3.273793 3.562717 4.528585 5.889673 6.618233 4.281288 5.612048 6.763167 6.112930 7.522814 3.532609 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733821 6.992736 9.268102 8.283517 5.790964 4.267864 6.685656 4.300941 2.945820 5.724521 6.058863 7.168463 5.509289 6.412560 6.787589 5.769306 8.296370 4.593950 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081799 7.234607 8.599114 7.063114 5.752783 5.886602 6.173286 4.258705 4.729148 4.826864 5.902894 6.780894 5.011706 6.280257 6.482456 6.322114 7.485409 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685865 7.717201 9.193778 8.168433 6.792047 5.634491 7.006101 5.087365 4.285789 5.958339 6.067700 7.314281 6.089843 7.000487 6.504160 5.987525 8.257421 5.607044 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369363 7.829830 8.863295 7.574273 6.778522 6.324325 6.768405 5.071959 5.023386 5.548289 5.990968 7.128089 5.873135 6.942144 6.346558 6.261145 7.861097 5.686781 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708993 3.653509 6.685444 5.665859 3.177958 4.520975 3.488251 1.012986 4.038159 2.729847 3.870216 4.361988 2.101444 2.978351 5.174509 3.797603 5.620630 2.071269 2.577692 2.814804 3.837848 2.715353 4.876056 2.893595 3.491152 3.759560 4.233590 4.349197 0.000000 2.442739 4.161076 4.574155 2.682731 4.770203 7.807771 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318430 4.441124 5.625337 6.039664 6.901556 5.555597 7.639079 4.804059 6.313783 4.933250 6.407356 5.771257 3.571744 0.000000 3.664896 2.970978 2.505408 3.245171 6.460512 8.958190 2.078015 4.927952 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074629 7.113355 7.621572 8.082099 7.425745 8.555025 7.381458 7.736825 7.650231 7.989323 7.948569 4.878907 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436220 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023216 2.564144 4.019629 4.952569 5.059551 5.106431 5.476278 4.655585 6.202721 5.440664 6.807188 6.475405 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250993 4.477282 8.167955 9.313540 4.533036 5.945066 8.499791 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264478 7.761137 7.502701 8.922282 6.634894 9.941354 6.578341 6.298293 6.188272 5.886676 5.827608 5.268945 5.001356 4.040964 6.660080 0.000000 3.774482 5.659901 2.824187 3.861210 8.500948 10.185563 4.191199 6.458028 9.561727 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781964 8.507208 8.517983 9.616743 7.854034 10.436520 7.780030 7.699068 7.553812 7.466761 7.392142 5.984200 5.161347 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915147 8.082508 9.973134 3.897945 6.003210 9.234995 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611983 7.366661 8.144938 8.087540 9.391357 7.238198 10.320405 6.875787 7.196476 6.457759 6.793965 6.411889 5.570066 4.089039 3.599504 6.159131 1.775809 1.770823 0.000000 3.789868 4.128436 4.179316 5.053665 7.203826 8.473524 3.778236 5.328550 8.064439 4.521231 2.167101 2.858638 5.048274 4.087727 2.729771 1.096631 4.038302 6.463866 7.038367 7.180107 7.919670 6.887131 8.596550 7.207068 6.762778 7.398404 6.963497 7.280087 4.836308 5.400485 2.499363 6.057361 3.005474 2.549831 3.757161 0.000000 2.964073 4.581531 5.223767 5.457533 6.693004 7.353432 4.060120 4.591710 6.731059 4.223503 2.183084 3.519104 4.713210 4.277445 2.784024 1.094014 4.756720 5.728279 6.036240 5.882110 6.990913 5.403997 7.913573 5.810921 5.102457 5.930144 5.235718 5.655424 3.835879 5.129471 3.645827 5.801257 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849527 4.855287 5.030365 5.480107 6.822044 2.928040 3.658978 6.502717 3.465142 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720111 5.306822 5.579140 6.186008 5.471100 6.859340 5.846069 5.583485 6.293219 6.047135 6.387318 3.220828 4.506194 2.641256 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044032 6.120383 11.121691 10.426429 4.005372 2.676885 7.758942 5.106582 3.978569 7.560033 8.683317 8.796391 6.121402 6.481259 10.118253 7.967594 10.213391 4.007654 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395494 8.332791 8.791436 6.221383 10.207682 10.662050 10.715660 8.635087 8.011245 6.964432 0.000000 8.389614 6.832065 11.691135 10.674156 3.692466 2.750672 8.173357 5.268063 4.020995 7.741352 9.327419 9.377443 6.269344 6.966699 10.762821 8.863303 10.666533 3.947784 3.297256 4.235477 2.129223 5.667162 1.095091 6.252443 6.690386 7.643891 8.005597 8.424351 5.714333 8.329493 9.535300 6.120029 10.880759 11.420447 11.213486 9.650681 8.923618 7.901746 1.768414 0.000000 7.230872 5.131357 10.119868 9.225600 2.434497 3.313930 6.642245 4.084422 4.363127 6.407774 7.966527 7.850586 4.876124 5.365387 9.458065 7.524577 9.142287 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511811 7.319101 7.780873 8.134455 4.668837 7.058800 7.932955 4.747078 9.697571 10.037822 9.921060 8.251228 7.747075 6.511546 1.789067 1.774684 0.000000 4.417066 6.250721 8.723158 7.089964 3.844017 4.607551 5.661977 3.022396 3.833286 4.362752 6.185369 6.667799 3.922125 5.392869 7.175096 6.508675 7.518651 3.066132 3.033812 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994347 4.520743 7.437201 4.052907 7.142172 8.174743 7.218699 7.597531 6.373212 6.135817 6.305473 5.798439 5.471124 0.000000 5.368662 7.189157 9.731135 8.946983 6.150677 3.998339 7.169444 4.773826 2.745375 6.372193 6.450490 7.592130 6.043814 6.775435 7.199640 5.904352 8.829270 4.956772 3.974893 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949215 7.074686 8.032504 6.786136 6.663838 8.020155 7.739507 6.812404 5.164754 5.662329 6.175990 6.600778 6.494556 4.301900 0.000000 4.324628 7.612844 8.581850 6.850055 6.093553 6.724052 6.311682 4.714853 5.644699 4.887389 6.198780 6.941975 5.228143 6.562239 6.691215 6.846246 7.442028 5.266350 5.314085 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373675 4.750802 7.894930 5.513066 6.486909 7.780797 6.488970 7.909277 6.558452 6.868238 8.637670 8.240232 7.880297 2.471966 4.963365 0.000000 5.295519 8.407020 9.607164 8.760166 7.764667 6.329406 7.697428 5.996391 4.977009 6.746133 6.466466 7.837817 6.968030 7.744443 6.718817 6.278849 8.766782 6.556693 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081253 7.226856 8.462510 7.752572 5.956587 7.619800 7.064223 7.162642 5.395552 6.454282 8.551800 8.830819 8.630210 4.964877 2.481110 4.302582 0.000000 4.791741 8.592284 9.039709 7.753953 7.744680 7.399219 7.311124 5.974531 6.082190 6.093861 6.340030 7.528482 6.630322 7.652296 6.447157 6.739255 8.094535 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253627 6.201691 8.396136 7.230517 5.854387 7.491388 6.399209 7.704711 6.105106 7.015336 9.563237 9.499364 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309833 0.000000 4.638647 5.243724 0.000000 3.597638 5.028259 2.267295 0.000000 5.388950 3.982711 8.327567 7.102766 0.000000 7.142229 6.804384 11.075401 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734956 0.000000 3.199206 3.258696 6.742776 5.592440 2.275910 4.577166 3.290578 0.000000 6.431013 6.948469 10.673998 9.661664 4.625241 1.404520 7.481183 4.340921 0.000000 1.851564 3.293842 4.473808 3.037354 4.290477 7.110008 1.460853 2.571359 6.691815 0.000000 1.897130 3.940028 3.309006 3.276946 6.362389 8.193733 2.419779 4.298634 7.631849 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130992 8.697557 1.458099 4.434679 8.336677 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781079 5.944650 2.111065 1.433586 5.772224 1.561894 3.779811 3.463975 0.000000 3.304530 1.214220 4.758654 4.116506 3.715142 6.739987 1.382108 2.569829 6.688949 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818457 9.449781 3.735911 5.692522 8.750941 3.948463 1.533089 2.600640 5.193117 4.756979 0.000000 2.806444 3.733981 4.357392 4.709822 6.351965 7.606843 3.191686 4.352895 7.128407 3.663744 1.537148 2.560011 4.179792 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229204 10.062025 2.501803 5.631319 9.645170 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891537 7.984820 6.810817 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627476 5.682822 2.443544 3.495047 7.041070 5.535084 6.880624 0.000000 5.252058 5.022010 9.098595 8.000444 2.379786 2.218736 5.666349 2.420077 2.275991 4.966741 6.403768 6.744843 3.769561 4.738037 7.733164 6.091353 8.022435 1.486745 0.000000 5.220713 5.959456 9.487274 8.381719 3.720823 2.171061 6.267811 3.112662 1.317485 5.405232 6.519594 7.166626 4.535727 5.555998 7.670831 6.184197 8.420197 2.675330 1.440424 0.000000 6.543680 5.723884 10.209985 9.227130 2.964082 1.344400 6.762605 3.643948 2.248747 6.214946 7.546408 7.840228 4.903178 5.682832 8.908056 7.057835 9.179944 2.525236 1.374048 2.216952 0.000000 4.469140 6.311527 9.013494 7.817051 4.538429 3.579912 6.077755 3.295531 2.404765 5.024859 5.970038 6.819920 4.573588 5.682760 6.915009 5.832697 7.938906 3.397996 2.650949 1.480003 3.675091 0.000000 7.552792 5.876706 10.772823 9.878512 3.135408 2.412268 7.300107 4.473483 3.634803 6.958478 8.373283 8.444160 5.492175 6.066780 9.817830 7.837841 9.786661 3.235516 2.631024 3.696265 1.486243 5.137487 0.000000 4.131802 6.451569 8.673383 7.189808 4.522817 4.597101 5.801278 3.273799 3.562713 4.528594 5.889701 6.618253 4.281290 5.612061 6.763199 6.112962 7.522830 3.532612 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733772 6.992730 9.268059 8.283462 5.790952 4.267868 6.685622 4.300918 2.945828 5.724478 6.058822 7.168424 5.509261 6.412540 6.787541 5.769278 8.296323 4.593937 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081828 7.234623 8.599136 7.063112 5.752779 5.886601 6.173294 4.258704 4.729147 4.826864 5.902931 6.780915 5.011699 6.280266 6.482500 6.322160 7.485422 4.779624 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685817 7.717197 9.193734 8.168368 6.792033 5.634496 7.006064 5.087341 4.285796 5.958291 6.067666 7.314244 6.089810 7.000466 6.504119 5.987514 8.257370 5.607030 5.009205 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369351 7.829835 8.863283 7.574232 6.778512 6.324327 6.768388 5.071944 5.023389 5.548259 5.990973 7.128081 5.873111 6.942136 6.346565 6.261171 7.861075 5.686772 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708976 3.653522 6.685434 5.665844 3.177959 4.520970 3.488246 1.012986 4.038153 2.729836 3.870202 4.361979 2.101443 2.978356 5.174492 3.797592 5.620618 2.071269 2.577691 2.814800 3.837845 2.715346 4.876054 2.893608 3.491127 3.759566 4.233565 4.349185 0.000000 2.442738 4.161076 4.574156 2.682732 4.770224 7.807770 2.160940 3.325235 7.352924 1.087480 3.446194 3.056288 2.278107 2.956528 4.375692 4.591220 3.318432 4.441134 5.625340 6.039656 6.901562 5.555576 7.639091 4.804059 6.313734 4.933235 6.407296 5.771211 3.571732 0.000000 3.664896 2.970978 2.505408 3.245172 6.460493 8.958163 2.078015 4.927945 8.714858 3.368519 2.188505 1.092690 4.011142 2.763951 3.128964 2.568132 2.177005 6.074614 7.113337 7.621557 8.082072 7.425738 8.554992 7.381480 7.736794 7.650256 7.989297 7.948570 4.878901 4.024764 0.000000 3.850384 3.087931 6.180971 4.746269 2.436236 6.206813 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234068 5.023221 2.564153 4.019636 4.952565 5.059564 5.106414 5.476299 4.655572 6.202689 5.440638 6.807147 6.475366 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167943 9.313492 4.533036 5.945054 8.499750 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264461 7.761110 7.502673 8.922241 6.634882 9.941308 6.578377 6.298245 6.188326 5.886640 5.827626 5.268927 5.001359 4.040964 6.660081 0.000000 3.774482 5.659901 2.824195 3.861210 8.500934 10.185519 4.191199 6.458018 9.561691 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781947 8.507182 8.517958 9.616704 7.854023 10.436474 7.780062 7.699024 7.553857 7.466727 7.392153 5.984185 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915145 8.082508 9.973101 3.897946 6.003203 9.234964 3.939041 2.181422 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366654 8.144921 8.087518 9.391331 7.238181 10.320377 6.875814 7.196421 6.457793 6.793911 6.411880 5.570049 4.089043 3.599503 6.159135 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203790 8.473470 3.778234 5.328535 8.064401 4.521229 2.167101 2.858638 5.048268 4.087724 2.729771 1.096631 4.038303 6.463836 7.038330 7.180081 7.919616 6.887127 8.596483 7.207100 6.762753 7.398452 6.963490 7.280116 4.836298 5.400484 2.499362 6.057357 3.005474 2.549832 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692973 7.353374 4.060119 4.591695 6.731017 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728250 6.036202 5.882081 6.990858 5.403993 7.913506 5.810958 5.102431 5.930201 5.235716 5.655464 3.835866 5.129470 3.645827 5.801253 2.537298 3.187614 3.766933 1.771938 0.000000 3.037182 2.849530 4.855290 5.030363 5.480068 6.821997 2.928039 3.658961 6.502684 3.465139 2.193253 2.753127 3.570380 2.769768 3.481866 1.092793 4.278681 4.720078 5.306786 5.579116 6.185958 5.471096 6.859278 5.846095 5.583465 6.293257 6.047130 6.387341 3.220820 4.506192 2.641258 4.609481 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044015 6.120379 11.121674 10.426434 4.005385 2.676880 7.758941 5.106592 3.978567 7.560040 8.683282 8.796374 6.121418 6.481261 10.118212 7.967537 10.213383 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395500 8.332808 8.791411 6.221417 10.207631 10.662003 10.715631 8.635021 8.011178 6.964375 0.000000 8.389594 6.832031 11.691110 10.674152 3.692457 2.750680 8.173340 5.268054 4.021000 7.741345 9.327381 9.377415 6.269338 6.966677 10.762782 8.863244 10.666515 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643883 8.005598 8.424347 5.714325 8.329500 9.535262 6.120036 10.880715 11.420402 11.213459 9.650614 8.923555 7.901684 1.768414 0.000000 7.230853 5.131319 10.119843 9.225602 2.434505 3.313930 6.642231 4.084420 4.363127 6.407774 7.966485 7.850557 4.876127 5.365366 9.458023 7.524509 9.142271 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950337 6.511803 7.319101 7.780865 8.134451 4.668831 7.058816 7.932914 4.747104 9.697522 10.037773 9.921032 8.251151 7.747002 6.511474 1.789067 1.774683 0.000000 4.417120 6.250746 8.723204 7.090004 3.844027 4.607544 5.662012 3.022420 3.833278 4.362790 6.185419 6.667842 3.922148 5.392896 7.175151 6.508719 7.518694 3.066146 3.033817 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994377 4.520777 7.437241 4.052911 7.142230 8.174797 7.218756 7.597575 6.373260 6.135853 6.305477 5.798426 5.471132 0.000000 5.368593 7.189143 9.731071 8.946913 6.150663 3.998347 7.169397 4.773797 2.745388 6.372140 6.450423 7.592072 6.043780 6.775406 7.199562 5.904294 8.829205 4.956755 3.974886 2.693358 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949182 7.074629 8.032454 6.786104 6.663754 8.020080 7.739425 6.812349 5.164692 5.662285 6.175988 6.600785 6.494545 4.301900 0.000000 4.324687 7.612867 8.581897 6.850078 6.093552 6.724049 6.311707 4.714860 5.644695 4.887408 6.198844 6.942020 5.228146 6.562259 6.691293 6.846315 7.442067 5.266353 5.314087 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373689 4.750807 7.894976 5.513044 6.486999 7.780874 6.489042 7.909348 6.558532 6.868293 8.637673 8.240221 7.880301 2.471967 4.963366 0.000000 5.295451 8.407009 9.607099 8.760079 7.764650 6.329413 7.697377 5.996361 4.977019 6.746072 6.466412 7.837762 6.967989 7.744413 6.718750 6.278823 8.766710 6.556676 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081221 7.226780 8.462468 7.752526 5.956521 7.619740 7.064139 7.162620 5.395532 6.454267 8.551799 8.830823 8.630199 4.964877 2.481111 4.302582 0.000000 4.791732 8.592289 9.039697 7.753906 7.744668 7.399221 7.311105 5.974515 6.082193 6.093828 6.340040 7.528475 6.630295 7.652288 6.447172 6.739290 8.094511 6.678885 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253616 6.201638 8.396139 7.230473 5.854418 7.491407 6.399203 7.704752 6.105159 7.015367 9.563239 9.499360 9.193078 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8141;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726360 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638646 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982743 8.327571 7.102752 0.000000 7.142254 6.804391 11.075424 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258696 6.742782 5.592444 2.275909 4.577168 3.290582 0.000000 6.431038 6.948468 10.674019 9.661683 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293841 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691827 0.000000 1.897130 3.940026 3.309002 3.276948 6.362404 8.193770 2.419780 4.298644 7.631880 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697581 1.458099 4.434686 8.336698 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405989 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715159 6.739994 1.382108 2.569830 6.688954 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505779 7.818467 9.449823 3.735911 5.692532 8.750977 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357388 4.709824 6.351998 7.606894 3.191688 4.352911 7.128443 3.663746 1.537148 2.560012 4.179797 3.469868 2.515957 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062044 2.501804 5.631325 9.645190 3.259795 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544177 3.891553 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495057 7.041084 5.535113 6.880628 0.000000 5.252072 5.022019 9.098608 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966745 6.403792 6.744858 3.769562 4.738044 7.733189 6.091389 8.022446 1.486745 0.000000 5.220731 5.959455 9.487289 8.381734 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519616 7.166641 4.535732 5.556002 7.670856 6.184223 8.420213 2.675332 1.440424 0.000000 6.543699 5.723896 10.210004 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546441 7.840249 4.903176 5.682841 8.908091 7.057885 9.179959 2.525234 1.374049 2.216952 0.000000 4.469156 6.311523 9.013506 7.817074 4.538434 3.579911 6.077767 3.295540 2.404764 5.024877 5.970050 6.819931 4.573600 5.682764 6.915023 5.832703 7.938922 3.398001 2.650951 1.480003 3.675092 0.000000 7.552812 5.876728 10.772844 9.878511 3.135404 2.412267 7.300118 4.473483 3.634803 6.958478 8.373321 8.444185 5.492170 6.066792 9.817871 7.837902 9.786675 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451551 8.673362 7.189802 4.522816 4.597104 5.801265 3.273793 3.562717 4.528585 5.889671 6.618232 4.281288 5.612048 6.763165 6.112928 7.522814 3.532609 3.253399 2.508116 4.449107 1.404131 5.814320 0.000000 4.733825 6.992737 9.268105 8.283522 5.790965 4.267863 6.685659 4.300943 2.945820 5.724524 6.058866 7.168465 5.509292 6.412562 6.787592 5.769308 8.296373 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081797 7.234607 8.599114 7.063116 5.752783 5.886602 6.173286 4.258705 4.729149 4.826865 5.902893 6.780893 5.011706 6.280257 6.482455 6.322112 7.485410 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685869 7.717202 9.193781 8.168439 6.792048 5.634491 7.006104 5.087367 4.285788 5.958342 6.067703 7.314284 6.089846 7.000489 6.504163 5.987526 8.257425 5.607045 5.009210 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369364 7.829830 8.863297 7.574278 6.778522 6.324325 6.768407 5.071960 5.023386 5.548291 5.990969 7.128091 5.873137 6.942145 6.346559 6.261144 7.861099 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653509 6.685444 5.665860 3.177958 4.520974 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174509 3.797604 5.620631 2.071269 2.577692 2.814804 3.837848 2.715354 4.876056 2.893595 3.491155 3.759560 4.233592 4.349198 0.000000 2.442739 4.161076 4.574155 2.682731 4.770202 7.807771 2.160940 3.325236 7.352934 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591222 3.318431 4.441124 5.625337 6.039665 6.901556 5.555599 7.639079 4.804059 6.313787 4.933251 6.407361 5.771261 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460512 8.958190 2.078015 4.927952 8.714878 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074629 7.113355 7.621572 8.082099 7.425746 8.555025 7.381457 7.736827 7.650230 7.989326 7.948570 4.878906 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100997 5.234071 5.023216 2.564144 4.019629 4.952569 5.059550 5.106433 5.476277 4.655586 6.202724 5.440666 6.807190 6.475407 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313541 4.533036 5.945066 8.499792 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264478 7.761138 7.502702 8.922283 6.634895 9.941356 6.578339 6.298296 6.188269 5.886679 5.827608 5.268946 5.001356 4.040965 6.660080 0.000000 3.774482 5.659901 2.824186 3.861210 8.500949 10.185564 4.191199 6.458028 9.561728 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781965 8.507209 8.517983 9.616744 7.854035 10.436521 7.780028 7.699071 7.553810 7.466764 7.392143 5.984200 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915147 8.082508 9.973135 3.897945 6.003210 9.234996 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611984 7.366662 8.144938 8.087540 9.391358 7.238199 10.320405 6.875785 7.196479 6.457758 6.793969 6.411890 5.570066 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179315 5.053665 7.203828 8.473525 3.778237 5.328551 8.064439 4.521232 2.167101 2.858639 5.048274 4.087727 2.729770 1.096631 4.038302 6.463868 7.038368 7.180107 7.919671 6.887131 8.596552 7.207066 6.762779 7.398402 6.963498 7.280086 4.836308 5.400485 2.499363 6.057361 3.005474 2.549831 3.757161 0.000000 2.964073 4.581531 5.223766 5.457534 6.693006 7.353433 4.060120 4.591711 6.731060 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728280 6.036241 5.882111 6.990915 5.403996 7.913574 5.810919 5.102459 5.930140 5.235719 5.655422 3.835879 5.129471 3.645827 5.801257 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480109 6.822045 2.928041 3.658979 6.502717 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720113 5.306824 5.579140 6.186009 5.471100 6.859342 5.846067 5.583487 6.293217 6.047136 6.387317 3.220828 4.506195 2.641256 4.609488 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044031 6.120380 11.121688 10.426426 4.005371 2.676886 7.758940 5.106580 3.978569 7.560031 8.683316 8.796389 6.121400 6.481256 10.118252 7.967594 10.213389 4.007652 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395492 8.332788 8.791433 6.221380 10.207682 10.662049 10.715659 8.635086 8.011246 6.964431 0.000000 8.389615 6.832066 11.691136 10.674157 3.692468 2.750671 8.173358 5.268064 4.020994 7.741353 9.327420 9.377444 6.269345 6.966700 10.762822 8.863305 10.666535 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005597 8.424351 5.714333 8.329494 9.535301 6.120030 10.880761 11.420449 11.213487 9.650683 8.923620 7.901748 1.768414 0.000000 7.230873 5.131358 10.119869 9.225600 2.434496 3.313930 6.642245 4.084422 4.363127 6.407773 7.966529 7.850587 4.876123 5.365387 9.458067 7.524580 9.142287 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780874 8.134456 4.668837 7.058799 7.932956 4.747076 9.697573 10.037824 9.921061 8.251231 7.747078 6.511550 1.789067 1.774684 0.000000 4.417063 6.250720 8.723156 7.089963 3.844016 4.607551 5.661975 3.022394 3.833287 4.362751 6.185366 6.667796 3.922124 5.392867 7.175093 6.508672 7.518649 3.066131 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994345 4.520741 7.437198 4.052906 7.142169 8.174740 7.218696 7.597529 6.373209 6.135815 6.305472 5.798441 5.471123 0.000000 5.368666 7.189159 9.731138 8.946989 6.150678 3.998338 7.169448 4.773828 2.745374 6.372197 6.450494 7.592134 6.043817 6.775438 7.199645 5.904355 8.829275 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949218 7.074690 8.032507 6.786139 6.663842 8.020159 7.739512 6.812407 5.164757 5.662332 6.175990 6.600777 6.494558 4.301900 0.000000 4.324625 7.612843 8.581848 6.850056 6.093552 6.724052 6.311681 4.714852 5.644699 4.887388 6.198777 6.941973 5.228143 6.562238 6.691212 6.846242 7.442028 5.266349 5.314085 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373674 4.750802 7.894928 5.513067 6.486904 7.780793 6.488967 7.909274 6.558447 6.868235 8.637669 8.240233 7.880296 2.471966 4.963365 0.000000 5.295523 8.407021 9.607169 8.760173 7.764668 6.329406 7.697432 5.996393 4.977008 6.746138 6.466470 7.837821 6.968033 7.744445 6.718822 6.278852 8.766787 6.556695 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403385 1.085622 2.157133 5.081256 7.226861 8.462513 7.752576 5.956591 7.619805 7.064228 7.162644 5.395554 6.454284 8.551800 8.830818 8.630211 4.964877 2.481110 4.302582 0.000000 4.791742 8.592285 9.039711 7.753958 7.744680 7.399219 7.311126 5.974532 6.082190 6.093863 6.340030 7.528484 6.630324 7.652298 6.447158 6.739254 8.094538 6.678896 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253629 6.201694 8.396137 7.230519 5.854387 7.491388 6.399210 7.704710 6.105104 7.015335 9.563237 9.499364 9.193084 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597639 5.028259 2.267295 0.000000 5.388950 3.982716 8.327567 7.102764 0.000000 7.142232 6.804387 11.075405 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772609 7.734958 0.000000 3.199206 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431016 6.948470 10.674002 9.661666 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193739 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382165 2.402593 6.130994 8.697561 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772225 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739989 1.382108 2.569829 6.688951 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449787 3.735911 5.692523 8.750946 3.948462 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733981 4.357392 4.709822 6.351970 7.606852 3.191686 4.352898 7.128413 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229204 10.062028 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891540 7.984821 6.810816 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535089 6.880624 0.000000 5.252060 5.022012 9.098598 8.000445 2.379786 2.218736 5.666350 2.420078 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091359 8.022436 1.486745 0.000000 5.220715 5.959457 9.487277 8.381720 3.720823 2.171061 6.267813 3.112663 1.317485 5.405233 6.519598 7.166628 4.535728 5.555999 7.670835 6.184202 8.420199 2.675331 1.440424 0.000000 6.543682 5.723887 10.209989 9.227130 2.964082 1.344400 6.762607 3.643949 2.248747 6.214947 7.546413 7.840232 4.903178 5.682834 8.908061 7.057843 9.179947 2.525235 1.374048 2.216952 0.000000 4.469141 6.311528 9.013496 7.817053 4.538430 3.579912 6.077757 3.295532 2.404765 5.024861 5.970040 6.819922 4.573590 5.682761 6.915011 5.832699 7.938908 3.397997 2.650950 1.480003 3.675091 0.000000 7.552795 5.876711 10.772827 9.878511 3.135407 2.412268 7.300109 4.473483 3.634803 6.958478 8.373288 8.444164 5.492174 6.066782 9.817836 7.837851 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131797 6.451566 8.673379 7.189805 4.522817 4.597102 5.801275 3.273798 3.562714 4.528592 5.889696 6.618249 4.281289 5.612058 6.763192 6.112957 7.522826 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733780 6.992733 9.268067 8.283470 5.790954 4.267867 6.685628 4.300922 2.945827 5.724485 6.058829 7.168431 5.509266 6.412544 6.787549 5.769285 8.296331 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081822 7.234620 8.599131 7.063109 5.752779 5.886601 6.173292 4.258704 4.729147 4.826863 5.902924 6.780910 5.011699 6.280263 6.482491 6.322153 7.485418 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685824 7.717199 9.193742 8.168378 6.792036 5.634495 7.006070 5.087345 4.285795 5.958298 6.067672 7.314251 6.089816 7.000470 6.504126 5.987517 8.257378 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369352 7.829834 8.863285 7.574237 6.778513 6.324326 6.768390 5.071946 5.023388 5.548263 5.990972 7.128082 5.873115 6.942137 6.346563 6.261168 7.861077 5.686774 5.348662 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653520 6.685436 5.665846 3.177959 4.520971 3.488246 1.012987 4.038154 2.729837 3.870204 4.361980 2.101444 2.978355 5.174494 3.797594 5.620620 2.071269 2.577691 2.814801 3.837846 2.715348 4.876054 2.893605 3.491132 3.759564 4.233569 4.349187 0.000000 2.442738 4.161076 4.574155 2.682731 4.770221 7.807769 2.160940 3.325235 7.352925 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441132 5.625339 6.039656 6.901561 5.555578 7.639089 4.804057 6.313741 4.933235 6.407304 5.771217 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958169 2.078015 4.927946 8.714862 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074617 7.113340 7.621560 8.082077 7.425740 8.554998 7.381476 7.736800 7.650251 7.989302 7.948570 4.878902 4.024764 0.000000 3.850384 3.087931 6.180970 4.746268 2.436234 6.206812 2.763912 2.064012 6.164479 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952565 5.059562 5.106416 5.476296 4.655573 6.202695 5.440641 6.807153 6.475371 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167945 9.313499 4.533036 5.945056 8.499757 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761114 7.502678 8.922247 6.634884 9.941315 6.578370 6.298253 6.188316 5.886646 5.827623 5.268930 5.001358 4.040964 6.660081 0.000000 3.774482 5.659902 2.824195 3.861211 8.500936 10.185526 4.191199 6.458019 9.561697 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781950 8.507187 8.517962 9.616711 7.854025 10.436481 7.780056 7.699031 7.553848 7.466733 7.392151 5.984187 5.161349 3.016840 6.774013 1.774276 0.000000 2.938696 5.908080 2.982555 2.915145 8.082508 9.973106 3.897946 6.003204 9.234969 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366655 8.144923 8.087521 9.391335 7.238184 10.320381 6.875809 7.196430 6.457786 6.793919 6.411881 5.570051 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179320 5.053664 7.203796 8.473480 3.778235 5.328537 8.064408 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463841 7.038337 7.180086 7.919625 6.887129 8.596494 7.207095 6.762759 7.398444 6.963493 7.280112 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692978 7.353384 4.060119 4.591697 6.731025 4.223502 2.183084 3.519104 4.713207 4.277445 2.784023 1.094014 4.756720 5.728255 6.036208 5.882087 6.990867 5.403994 7.913517 5.810953 5.102438 5.930192 5.235718 5.655458 3.835868 5.129470 3.645827 5.801254 2.537298 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480074 6.822005 2.928039 3.658964 6.502690 3.465140 2.193253 2.753127 3.570381 2.769769 3.481866 1.092793 4.278681 4.720084 5.306793 5.579121 6.185966 5.471098 6.859289 5.846091 5.583471 6.293251 6.047133 6.387338 3.220822 4.506192 2.641258 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044019 6.120383 11.121680 10.426435 4.005384 2.676881 7.758944 5.106592 3.978567 7.560040 8.683289 8.796379 6.121418 6.481264 10.118220 7.967548 10.213387 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395500 8.332807 8.791418 6.221414 10.207641 10.662013 10.715637 8.635034 8.011190 6.964387 0.000000 8.389595 6.832036 11.691113 10.674151 3.692457 2.750679 8.173341 5.268054 4.021000 7.741345 9.327386 9.377418 6.269338 6.966679 10.762787 8.863253 10.666517 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714325 8.329497 9.535268 6.120033 10.880721 11.420409 11.213462 9.650625 8.923565 7.901693 1.768414 0.000000 7.230854 5.131325 10.119847 9.225601 2.434504 3.313930 6.642232 4.084420 4.363127 6.407773 7.966491 7.850561 4.876126 5.365369 9.458029 7.524519 9.142273 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668831 7.058813 7.932920 4.747100 9.697528 10.037779 9.921035 8.251162 7.747012 6.511484 1.789067 1.774683 0.000000 4.417110 6.250741 8.723195 7.089994 3.844025 4.607546 5.662005 3.022415 3.833280 4.362782 6.185409 6.667833 3.922143 5.392891 7.175141 6.508712 7.518685 3.066143 3.033816 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994371 4.520769 7.437233 4.052908 7.142219 8.174787 7.218745 7.597568 6.373252 6.135847 6.305476 5.798427 5.471131 0.000000 5.368604 7.189148 9.731083 8.946925 6.150666 3.998345 7.169406 4.773803 2.745386 6.372149 6.450435 7.592083 6.043786 6.775413 7.199575 5.904306 8.829216 4.956758 3.974888 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404426 3.949188 7.074638 8.032464 6.786110 6.663769 8.020093 7.739439 6.812361 5.164705 5.662295 6.175989 6.600784 6.494546 4.301900 0.000000 4.324676 7.612862 8.581887 6.850071 6.093552 6.724050 6.311701 4.714859 5.644696 4.887403 6.198832 6.942010 5.228144 6.562254 6.691279 6.846303 7.442058 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373686 4.750803 7.894966 5.513045 6.486983 7.780860 6.489028 7.909336 6.558519 6.868284 8.637673 8.240222 7.880300 2.471967 4.963366 0.000000 5.295462 8.407012 9.607111 8.760093 7.764653 6.329412 7.697386 5.996367 4.977017 6.746082 6.466422 7.837772 6.967996 7.744419 6.718762 6.278830 8.766722 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157132 5.081227 7.226792 8.462476 7.752533 5.956532 7.619751 7.064153 7.162626 5.395538 6.454272 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791733 8.592289 9.039698 7.753911 7.744670 7.399221 7.311108 5.974518 6.082192 6.093832 6.340038 7.528476 6.630299 7.652289 6.447169 6.739285 8.094513 6.678887 6.417581 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253617 6.201644 8.396138 7.230479 5.854413 7.491403 6.399203 7.704746 6.105151 7.015362 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8774,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1462;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243728 0.000000 3.597645 5.028257 2.267295 0.000000 5.388949 3.982752 8.327573 7.102748 0.000000 7.142258 6.804397 11.075431 10.126938 4.248997 0.000000 2.634602 2.377793 3.561928 2.762412 4.772614 7.734972 0.000000 3.199214 3.258696 6.742783 5.592443 2.275909 4.577169 3.290583 0.000000 6.431043 6.948473 10.674025 9.661685 4.625239 1.404520 7.481199 4.340926 0.000000 1.851564 3.293841 4.473807 3.037353 4.290466 7.110017 1.460853 2.571363 6.691828 0.000000 1.897131 3.940026 3.309001 3.276949 6.362408 8.193780 2.419780 4.298647 7.631889 2.744691 0.000000 2.766846 3.215560 2.382164 2.402594 6.131005 8.697588 1.458099 4.434688 8.336704 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405987 2.781076 5.944650 2.111065 1.433585 5.772229 1.561894 3.779814 3.463976 0.000000 3.304527 1.214221 4.758656 4.116504 3.715164 6.739998 1.382108 2.569830 6.688957 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177050 3.505781 7.818470 9.449833 3.735911 5.692535 8.750986 3.948461 1.533089 2.600640 5.193119 4.756978 0.000000 2.806444 3.733980 4.357387 4.709825 6.352007 7.606909 3.191688 4.352915 7.128457 3.663746 1.537148 2.560012 4.179799 3.469869 2.515956 0.000000 3.602787 4.516615 1.256072 1.258200 7.229203 10.062049 2.501803 5.631325 9.645195 3.259794 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544178 3.891559 7.984830 6.810812 1.235257 3.643650 4.453912 1.363587 3.730521 3.818778 5.627497 5.682836 2.443543 3.495061 7.041088 5.535122 6.880629 0.000000 5.252075 5.022024 9.098612 8.000449 2.379785 2.218736 5.666360 2.420079 2.275991 4.966745 6.403798 6.744863 3.769562 4.738048 7.733195 6.091400 8.022448 1.486745 0.000000 5.220735 5.959459 9.487293 8.381735 3.720824 2.171061 6.267824 3.112668 1.317485 5.405243 6.519623 7.166646 4.535733 5.556005 7.670862 6.184234 8.420216 2.675332 1.440424 0.000000 6.543703 5.723903 10.210010 9.227135 2.964078 1.344400 6.762618 3.643949 2.248746 6.214950 7.546450 7.840256 4.903176 5.682845 8.908100 7.057899 9.179962 2.525234 1.374049 2.216952 0.000000 4.469159 6.311525 9.013509 7.817077 4.538434 3.579911 6.077769 3.295543 2.404764 5.024879 5.970055 6.819935 4.573603 5.682766 6.915027 5.832710 7.938925 3.398002 2.650951 1.480003 3.675092 0.000000 7.552815 5.876737 10.772851 9.878510 3.135403 2.412267 7.300121 4.473482 3.634802 6.958478 8.373330 8.444192 5.492169 6.066797 9.817880 7.837918 9.786679 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131767 6.451548 8.673354 7.189794 4.522813 4.597105 5.801260 3.273792 3.562719 4.528580 5.889665 6.618226 4.281285 5.612044 6.763158 6.112925 7.522807 3.532607 3.253398 2.508116 4.449106 1.404131 5.814319 0.000000 4.733837 6.992744 9.268117 8.283534 5.790967 4.267862 6.685669 4.300950 2.945818 5.724534 6.058880 7.168478 5.509299 6.412570 6.787607 5.769323 8.296386 4.593955 3.789050 2.495667 4.639917 1.403886 6.107633 2.423328 0.000000 4.081790 7.234603 8.599105 7.063110 5.752781 5.886603 6.173282 4.258705 4.729150 4.826861 5.902885 6.780887 5.011705 6.280253 6.482445 6.322105 7.485402 4.779624 4.618600 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685881 7.717209 9.193793 8.168452 6.792051 5.634490 7.006114 5.087374 4.285787 5.958353 6.067715 7.314296 6.089854 7.000497 6.504176 5.987537 8.257437 5.607048 5.009212 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369367 7.829831 8.863299 7.574283 6.778523 6.324325 6.768410 5.071964 5.023386 5.548295 5.990970 7.128093 5.873141 6.942148 6.346559 6.261145 7.861102 5.686784 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708997 3.653507 6.685446 5.665862 3.177958 4.520975 3.488253 1.012986 4.038160 2.729850 3.870221 4.361991 2.101445 2.978350 5.174513 3.797608 5.620633 2.071269 2.577693 2.814806 3.837848 2.715357 4.876055 2.893593 3.491163 3.759560 4.233600 4.349203 0.000000 2.442738 4.161077 4.574154 2.682729 4.770197 7.807769 2.160940 3.325236 7.352933 1.087481 3.446193 3.056286 2.278106 2.956528 4.375688 4.591222 3.318429 4.441121 5.625334 6.039664 6.901553 5.555600 7.639075 4.804053 6.313796 4.933248 6.407371 5.771266 3.571747 0.000000 3.664896 2.970979 2.505408 3.245170 6.460518 8.958200 2.078015 4.927954 8.714887 3.368519 2.188506 1.092690 4.011143 2.763952 3.128965 2.568132 2.177005 6.074635 7.113363 7.621579 8.082108 7.425751 8.555036 7.381452 7.736840 7.650224 7.989337 7.948572 4.878909 4.024763 0.000000 3.850384 3.087931 6.180966 4.746259 2.436215 6.206801 2.763908 2.064010 6.164478 2.234017 4.739845 4.208504 1.091820 2.223537 6.100997 5.234072 5.023214 2.564142 4.019627 4.952569 5.059547 5.106435 5.476272 4.655586 6.202730 5.440668 6.807199 6.475413 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250991 4.477285 8.167959 9.313553 4.533036 5.945069 8.499803 4.531818 2.174707 3.548650 5.693023 5.411881 1.094254 2.720184 3.958402 7.264483 7.761145 7.502709 8.922293 6.634900 9.941366 6.578332 6.298311 6.188258 5.886692 5.827607 5.268950 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824185 3.861212 8.500953 10.185577 4.191199 6.458031 9.561738 4.711182 2.160433 2.832056 5.879590 5.183866 1.094032 2.786639 2.970079 7.781970 8.507217 8.517991 9.616755 7.854040 10.436533 7.780021 7.699086 7.553801 7.466777 7.392143 5.984204 5.161346 3.016841 6.774011 1.774277 0.000000 2.938697 5.908078 2.982548 2.915149 8.082509 9.973143 3.897945 6.003212 9.235004 3.939038 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366664 8.144943 8.087545 9.391364 7.238203 10.320412 6.875778 7.196494 6.457748 6.793982 6.411892 5.570070 4.089037 3.599504 6.159130 1.775809 1.770823 0.000000 3.789869 4.128437 4.179314 5.053666 7.203838 8.473542 3.778237 5.328555 8.064454 4.521232 2.167101 2.858639 5.048276 4.087728 2.729770 1.096631 4.038302 6.463877 7.038381 7.180119 7.919687 6.887138 8.596570 7.207063 6.762794 7.398395 6.963509 7.280086 4.836313 5.400485 2.499363 6.057362 3.005473 2.549831 3.757161 0.000000 2.964073 4.581531 5.223765 5.457535 6.693015 7.353450 4.060120 4.591715 6.731075 4.223504 2.183084 3.519104 4.713212 4.277445 2.784024 1.094014 4.756720 5.728289 6.036253 5.882122 6.990930 5.404004 7.913591 5.810915 5.102475 5.930133 5.235730 5.655421 3.835883 5.129471 3.645827 5.801259 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480120 6.822060 2.928041 3.658983 6.502730 3.465144 2.193253 2.753126 3.570389 2.769771 3.481866 1.092793 4.278680 4.720123 5.306836 5.579151 6.186024 5.471107 6.859358 5.846065 5.583501 6.293212 6.047146 6.387318 3.220832 4.506195 2.641256 4.609490 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044035 6.120387 11.121696 10.426426 4.005370 2.676887 7.758943 5.106578 3.978569 7.560031 8.683326 8.796397 6.121398 6.481260 10.118263 7.967611 10.213394 4.007651 3.337702 4.238830 2.131388 5.692589 1.094062 6.542037 6.479174 7.903456 7.851285 8.481093 5.395490 8.332785 8.791444 6.221374 10.207694 10.662063 10.715667 8.635106 8.011264 6.964448 0.000000 8.389618 6.832075 11.691142 10.674156 3.692469 2.750670 8.173362 5.268064 4.020994 7.741353 9.327429 9.377451 6.269346 6.966705 10.762831 8.863320 10.666538 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252445 6.690385 7.643893 8.005596 8.424351 5.714334 8.329490 9.535311 6.120026 10.880770 11.420460 11.213493 9.650701 8.923636 7.901765 1.768414 0.000000 7.230876 5.131368 10.119876 9.225598 2.434496 3.313930 6.642249 4.084421 4.363127 6.407773 7.966538 7.850594 4.876122 5.365393 9.458076 7.524595 9.142291 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950332 6.511814 7.319100 7.780876 8.134456 4.668836 7.058795 7.932967 4.747071 9.697583 10.037836 9.921067 8.251249 7.747094 6.511567 1.789067 1.774684 0.000000 4.417049 6.250712 8.723141 7.089947 3.844010 4.607553 5.661963 3.022387 3.833290 4.362737 6.185353 6.667784 3.922115 5.392858 7.175079 6.508663 7.518634 3.066125 3.033809 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401970 2.994339 4.520727 7.437187 4.052900 7.142156 8.174727 7.218681 7.597520 6.373201 6.135808 6.305471 5.798442 5.471120 0.000000 5.368684 7.189170 9.731158 8.947006 6.150683 3.998336 7.169463 4.773837 2.745370 6.372210 6.450516 7.592153 6.043827 6.775450 7.199668 5.904378 8.829293 4.956778 3.974896 2.693357 4.567795 2.154076 5.980819 3.404154 1.084873 3.877859 2.156806 3.404426 3.949228 7.074702 8.032527 6.786147 6.663866 8.020183 7.739533 6.812431 5.164782 5.662353 6.175992 6.600776 6.494561 4.301900 0.000000 4.324610 7.612836 8.581831 6.850041 6.093549 6.724053 6.311670 4.714850 5.644701 4.887378 6.198761 6.941959 5.228138 6.562230 6.691193 6.846229 7.442012 5.266347 5.314083 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373671 4.750793 7.894915 5.513066 6.486884 7.780775 6.488947 7.909259 6.558433 6.868224 8.637668 8.240234 7.880295 2.471966 4.963365 0.000000 5.295540 8.407031 9.607187 8.760193 7.764672 6.329404 7.697446 5.996402 4.977006 6.746152 6.466489 7.837838 6.968044 7.744456 6.718843 6.278868 8.766806 6.556699 5.909140 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081266 7.226875 8.462530 7.752586 5.956613 7.619825 7.064250 7.162660 5.395570 6.454298 8.551801 8.830817 8.630214 4.964877 2.481110 4.302582 0.000000 4.791745 8.592286 9.039711 7.753964 7.744681 7.399219 7.311129 5.974536 6.082190 6.093868 6.340030 7.528486 6.630328 7.652300 6.447157 6.739252 8.094540 6.678897 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253633 6.201701 8.396138 7.230526 5.854384 7.491386 6.399211 7.704707 6.105100 7.015334 9.563237 9.499364 9.193084 4.297363 4.301960 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0015,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0922,2.7992;1.6216,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4557,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.3369;-1.0652,5.0204,-.917; 0.2726365 0.1133970 0.0914602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028258 2.267295 0.000000 5.388950 3.982716 8.327567 7.102764 0.000000 7.142231 6.804388 11.075405 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199206 3.258696 6.742776 5.592439 2.275910 4.577167 3.290578 0.000000 6.431015 6.948472 10.674001 9.661664 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290476 7.110008 1.460853 2.571359 6.691815 0.000000 1.897130 3.940027 3.309006 3.276946 6.362391 8.193738 2.419779 4.298635 7.631853 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697561 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781079 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739989 1.382108 2.569829 6.688951 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505778 7.818458 9.449786 3.735911 5.692523 8.750945 3.948463 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357393 4.709822 6.351969 7.606851 3.191686 4.352897 7.128413 3.663744 1.537148 2.560011 4.179792 3.469866 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631319 9.645172 3.259794 2.630318 1.563573 4.501082 3.815831 2.882146 3.898999 0.000000 4.544171 3.891540 7.984821 6.810815 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627478 5.682824 2.443544 3.495049 7.041071 5.535088 6.880624 0.000000 5.252059 5.022013 9.098597 8.000444 2.379786 2.218736 5.666350 2.420077 2.275991 4.966741 6.403771 6.744846 3.769561 4.738039 7.733167 6.091359 8.022436 1.486745 0.000000 5.220714 5.959458 9.487276 8.381719 3.720823 2.171061 6.267812 3.112663 1.317485 5.405232 6.519597 7.166628 4.535727 5.555999 7.670834 6.184202 8.420198 2.675331 1.440424 0.000000 6.543681 5.723888 10.209989 9.227130 2.964082 1.344400 6.762607 3.643948 2.248747 6.214947 7.546413 7.840231 4.903178 5.682835 8.908060 7.057842 9.179946 2.525235 1.374048 2.216952 0.000000 4.469140 6.311528 9.013495 7.817051 4.538429 3.579912 6.077756 3.295532 2.404765 5.024860 5.970040 6.819921 4.573589 5.682761 6.915010 5.832700 7.938906 3.397996 2.650949 1.480003 3.675091 0.000000 7.552794 5.876711 10.772827 9.878511 3.135408 2.412268 7.300110 4.473483 3.634803 6.958478 8.373288 8.444164 5.492175 6.066783 9.817835 7.837849 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131798 6.451567 8.673379 7.189803 4.522816 4.597102 5.801275 3.273799 3.562714 4.528591 5.889698 6.618249 4.281288 5.612059 6.763194 6.112960 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733776 6.992733 9.268064 8.283466 5.790953 4.267868 6.685626 4.300921 2.945827 5.724482 6.058827 7.168429 5.509264 6.412543 6.787547 5.769284 8.296328 4.593938 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081823 7.234621 8.599130 7.063107 5.752779 5.886601 6.173291 4.258704 4.729147 4.826861 5.902926 6.780911 5.011698 6.280263 6.482494 6.322156 7.485417 4.779623 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685821 7.717199 9.193739 8.168372 6.792035 5.634495 7.006067 5.087344 4.285795 5.958294 6.067670 7.314248 6.089813 7.000469 6.504123 5.987518 8.257374 5.607031 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369351 7.829835 8.863282 7.574232 6.778512 6.324327 6.768388 5.071945 5.023388 5.548260 5.990972 7.128081 5.873113 6.942136 6.346563 6.261170 7.861074 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685435 5.665845 3.177959 4.520971 3.488246 1.012986 4.038154 2.729837 3.870204 4.361980 2.101444 2.978356 5.174494 3.797594 5.620619 2.071269 2.577691 2.814800 3.837846 2.715347 4.876054 2.893606 3.491130 3.759565 4.233568 4.349186 0.000000 2.442738 4.161076 4.574155 2.682730 4.770221 7.807769 2.160940 3.325235 7.352923 1.087480 3.446194 3.056287 2.278106 2.956528 4.375692 4.591220 3.318430 4.441132 5.625338 6.039655 6.901560 5.555576 7.639090 4.804056 6.313737 4.933233 6.407300 5.771212 3.571732 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958169 2.078015 4.927946 8.714863 3.368519 2.188505 1.092690 4.011143 2.763951 3.128963 2.568132 2.177005 6.074617 7.113340 7.621561 8.082078 7.425740 8.554998 7.381477 7.736799 7.650252 7.989301 7.948569 4.878903 4.024764 0.000000 3.850384 3.087931 6.180970 4.746267 2.436235 6.206812 2.763912 2.064012 6.164478 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952565 5.059563 5.106414 5.476297 4.655571 6.202692 5.440638 6.807150 6.475368 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167944 9.313497 4.533036 5.945056 8.499755 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264463 7.761113 7.502677 8.922246 6.634883 9.941313 6.578372 6.298250 6.188319 5.886644 5.827624 5.268929 5.001358 4.040964 6.660081 0.000000 3.774482 5.659902 2.824196 3.861212 8.500936 10.185525 4.191199 6.458019 9.561696 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970082 7.781950 8.507186 8.517962 9.616710 7.854024 10.436480 7.780058 7.699029 7.553851 7.466731 7.392151 5.984187 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915145 8.082509 9.973105 3.897946 6.003204 9.234967 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366655 8.144923 8.087520 9.391335 7.238183 10.320381 6.875810 7.196427 6.457788 6.793916 6.411879 5.570051 4.089043 3.599503 6.159135 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053665 7.203795 8.473479 3.778234 5.328536 8.064408 4.521229 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463840 7.038336 7.180086 7.919624 6.887130 8.596493 7.207098 6.762759 7.398448 6.963494 7.280115 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692977 7.353383 4.060119 4.591697 6.731024 4.223502 2.183084 3.519104 4.713207 4.277444 2.784022 1.094014 4.756720 5.728254 6.036208 5.882087 6.990866 5.403996 7.913515 5.810956 5.102438 5.930197 5.235720 5.655462 3.835868 5.129470 3.645827 5.801254 2.537298 3.187613 3.766933 1.771938 0.000000 3.037182 2.849530 4.855291 5.030363 5.480073 6.822005 2.928039 3.658963 6.502691 3.465139 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720083 5.306792 5.579121 6.185965 5.471099 6.859287 5.846093 5.583471 6.293254 6.047134 6.387340 3.220822 4.506192 2.641259 4.609482 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044019 6.120386 11.121681 10.426436 4.005385 2.676880 7.758945 5.106592 3.978566 7.560041 8.683290 8.796380 6.121419 6.481266 10.118220 7.967548 10.213388 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851286 8.481095 5.395501 8.332808 8.791420 6.221416 10.207639 10.662013 10.715637 8.635034 8.011189 6.964386 0.000000 8.389594 6.832036 11.691113 10.674150 3.692456 2.750680 8.173341 5.268054 4.021000 7.741344 9.327384 9.377418 6.269337 6.966679 10.762786 8.863252 10.666516 3.947775 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643883 8.005598 8.424347 5.714325 8.329496 9.535267 6.120033 10.880720 11.420407 11.213462 9.650623 8.923563 7.901692 1.768414 0.000000 7.230854 5.131324 10.119846 9.225602 2.434505 3.313930 6.642232 4.084419 4.363127 6.407773 7.966489 7.850560 4.876127 5.365369 9.458027 7.524516 9.142273 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950337 6.511804 7.319101 7.780866 8.134451 4.668831 7.058814 7.932919 4.747102 9.697526 10.037778 9.921035 8.251159 7.747010 6.511481 1.789067 1.774683 0.000000 4.417113 6.250743 8.723197 7.089995 3.844025 4.607545 5.662006 3.022417 3.833279 4.362784 6.185412 6.667835 3.922144 5.392892 7.175144 6.508715 7.518686 3.066144 3.033817 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994373 4.520770 7.437236 4.052908 7.142223 8.174791 7.218748 7.597571 6.373256 6.135850 6.305476 5.798425 5.471132 0.000000 5.368600 7.189148 9.731080 8.946920 6.150665 3.998346 7.169403 4.773801 2.745387 6.372146 6.450432 7.592081 6.043784 6.775411 7.199571 5.904304 8.829212 4.956757 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949186 7.074633 8.032463 6.786107 6.663764 8.020090 7.739434 6.812360 5.164703 5.662294 6.175989 6.600784 6.494545 4.301900 0.000000 4.324679 7.612863 8.581888 6.850069 6.093552 6.724049 6.311702 4.714859 5.644696 4.887403 6.198836 6.942012 5.228143 6.562254 6.691282 6.846307 7.442058 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373687 4.750802 7.894968 5.513043 6.486988 7.780864 6.489032 7.909340 6.558524 6.868287 8.637673 8.240220 7.880301 2.471967 4.963366 0.000000 5.295457 8.407012 9.607106 8.760086 7.764652 6.329412 7.697382 5.996365 4.977018 6.746077 6.466419 7.837769 6.967993 7.744417 6.718758 6.278829 8.766717 6.556678 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081225 7.226786 8.462474 7.752530 5.956528 7.619748 7.064148 7.162626 5.395538 6.454272 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791731 8.592289 9.039695 7.753906 7.744669 7.399221 7.311105 5.974517 6.082193 6.093829 6.340038 7.528474 6.630297 7.652288 6.447169 6.739287 8.094510 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253617 6.201640 8.396138 7.230476 5.854414 7.491404 6.399202 7.704749 6.105155 7.015364 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982744 8.327572 7.102752 0.000000 7.142254 6.804393 11.075425 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734969 0.000000 3.199213 3.258696 6.742782 5.592443 2.275909 4.577169 3.290582 0.000000 6.431038 6.948470 10.674020 9.661682 4.625239 1.404520 7.481196 4.340925 0.000000 1.851564 3.293841 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940026 3.309002 3.276948 6.362405 8.193772 2.419780 4.298645 7.631881 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697582 1.458099 4.434686 8.336699 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405988 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715159 6.739995 1.382108 2.569830 6.688955 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818468 9.449824 3.735911 5.692533 8.750978 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357388 4.709824 6.351999 7.606896 3.191687 4.352911 7.128446 3.663746 1.537148 2.560012 4.179797 3.469868 2.515957 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062045 2.501804 5.631325 9.645190 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544177 3.891554 7.984827 6.810813 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495058 7.041085 5.535114 6.880628 0.000000 5.252072 5.022020 9.098609 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403793 6.744859 3.769561 4.738045 7.733189 6.091391 8.022446 1.486745 0.000000 5.220731 5.959456 9.487290 8.381733 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519617 7.166642 4.535732 5.556002 7.670857 6.184225 8.420213 2.675332 1.440424 0.000000 6.543699 5.723898 10.210005 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546443 7.840250 4.903176 5.682842 8.908093 7.057887 9.179959 2.525234 1.374049 2.216952 0.000000 4.469156 6.311523 9.013506 7.817073 4.538433 3.579911 6.077766 3.295540 2.404764 5.024876 5.970051 6.819932 4.573600 5.682764 6.915023 5.832705 7.938922 3.398000 2.650950 1.480003 3.675092 0.000000 7.552812 5.876730 10.772846 9.878511 3.135404 2.412267 7.300119 4.473483 3.634803 6.958478 8.373322 8.444186 5.492170 6.066793 9.817872 7.837904 9.786676 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131774 6.451552 8.673361 7.189800 4.522815 4.597104 5.801264 3.273793 3.562717 4.528584 5.889672 6.618231 4.281287 5.612047 6.763166 6.112930 7.522813 3.532608 3.253399 2.508115 4.449106 1.404131 5.814320 0.000000 4.733825 6.992738 9.268105 8.283521 5.790964 4.267863 6.685659 4.300943 2.945820 5.724524 6.058867 7.168466 5.509292 6.412562 6.787594 5.769310 8.296374 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423328 0.000000 4.081797 7.234606 8.599113 7.063114 5.752782 5.886602 6.173285 4.258705 4.729149 4.826863 5.902893 6.780893 5.011705 6.280256 6.482455 6.322113 7.485408 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685869 7.717204 9.193781 8.168438 6.792048 5.634491 7.006104 5.087367 4.285788 5.958342 6.067704 7.314285 6.089846 7.000489 6.504164 5.987528 8.257425 5.607045 5.009210 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369364 7.829830 8.863297 7.574276 6.778522 6.324325 6.768406 5.071960 5.023386 5.548290 5.990969 7.128091 5.873136 6.942145 6.346559 6.261146 7.861098 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653509 6.685444 5.665860 3.177958 4.520975 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174510 3.797604 5.620631 2.071269 2.577692 2.814805 3.837848 2.715354 4.876056 2.893595 3.491155 3.759561 4.233592 4.349199 0.000000 2.442739 4.161076 4.574155 2.682731 4.770202 7.807770 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318430 4.441123 5.625336 6.039664 6.901555 5.555597 7.639078 4.804057 6.313786 4.933249 6.407359 5.771259 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460513 8.958192 2.078015 4.927952 8.714880 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074630 7.113357 7.621573 8.082100 7.425747 8.555027 7.381457 7.736828 7.650230 7.989327 7.948570 4.878907 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223537 6.100997 5.234071 5.023216 2.564144 4.019629 4.952569 5.059550 5.106432 5.476276 4.655585 6.202723 5.440665 6.807190 6.475406 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313543 4.533036 5.945066 8.499794 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761139 7.502703 8.922284 6.634896 9.941357 6.578340 6.298298 6.188270 5.886680 5.827609 5.268946 5.001356 4.040965 6.660080 0.000000 3.774482 5.659901 2.824186 3.861211 8.500949 10.185566 4.191199 6.458029 9.561729 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781965 8.507210 8.517985 9.616746 7.854036 10.436522 7.780028 7.699072 7.553811 7.466766 7.392143 5.984201 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915147 8.082508 9.973136 3.897945 6.003210 9.234997 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366662 8.144939 8.087541 9.391359 7.238199 10.320406 6.875785 7.196480 6.457757 6.793969 6.411890 5.570067 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128436 4.179315 5.053665 7.203829 8.473528 3.778237 5.328551 8.064442 4.521232 2.167101 2.858639 5.048274 4.087727 2.729771 1.096631 4.038302 6.463869 7.038370 7.180110 7.919673 6.887133 8.596554 7.207068 6.762782 7.398403 6.963501 7.280087 4.836309 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581531 5.223766 5.457534 6.693007 7.353435 4.060120 4.591711 6.731063 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728281 6.036243 5.882113 6.990917 5.403999 7.913576 5.810920 5.102462 5.930142 5.235722 5.655424 3.835879 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849527 4.855286 5.030365 5.480110 6.822048 2.928040 3.658979 6.502720 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720114 5.306825 5.579142 6.186011 5.471102 6.859344 5.846068 5.583489 6.293218 6.047138 6.387319 3.220828 4.506195 2.641256 4.609488 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044032 6.120383 11.121691 10.426427 4.005372 2.676886 7.758941 5.106581 3.978569 7.560032 8.683318 8.796391 6.121401 6.481259 10.118254 7.967597 10.213391 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903456 7.851285 8.481093 5.395492 8.332789 8.791436 6.221381 10.207684 10.662052 10.715660 8.635090 8.011248 6.964434 0.000000 8.389615 6.832067 11.691137 10.674157 3.692468 2.750671 8.173359 5.268063 4.020994 7.741352 9.327421 9.377445 6.269345 6.966701 10.762823 8.863307 10.666535 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252443 6.690386 7.643892 8.005597 8.424351 5.714333 8.329493 9.535302 6.120029 10.880762 11.420450 11.213488 9.650685 8.923622 7.901750 1.768414 0.000000 7.230873 5.131359 10.119870 9.225600 2.434497 3.313930 6.642246 4.084421 4.363127 6.407774 7.966530 7.850588 4.876123 5.365388 9.458068 7.524581 9.142288 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511812 7.319100 7.780874 8.134456 4.668836 7.058799 7.932958 4.747077 9.697574 10.037826 9.921061 8.251232 7.747079 6.511551 1.789067 1.774684 0.000000 4.417063 6.250719 8.723155 7.089960 3.844015 4.607551 5.661974 3.022394 3.833287 4.362749 6.185366 6.667796 3.922123 5.392866 7.175092 6.508672 7.518647 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408167 2.151644 3.879257 3.401971 2.994346 4.520739 7.437198 4.052905 7.142169 8.174740 7.218696 7.597529 6.373210 6.135815 6.305472 5.798440 5.471123 0.000000 5.368667 7.189161 9.731140 8.946989 6.150678 3.998338 7.169449 4.773829 2.745374 6.372197 6.450496 7.592135 6.043817 6.775439 7.199646 5.904358 8.829276 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404154 1.084873 3.877859 2.156806 3.404426 3.949218 7.074689 8.032510 6.786139 6.663844 8.020162 7.739513 6.812411 5.164760 5.662335 6.175990 6.600777 6.494558 4.301900 0.000000 4.324624 7.612842 8.581846 6.850053 6.093551 6.724052 6.311679 4.714852 5.644699 4.887386 6.198777 6.941972 5.228142 6.562237 6.691211 6.846243 7.442025 5.266349 5.314084 4.655317 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373674 4.750800 7.894927 5.513065 6.486905 7.780793 6.488966 7.909274 6.558449 6.868235 8.637669 8.240232 7.880296 2.471966 4.963365 0.000000 5.295524 8.407023 9.607170 8.760173 7.764668 6.329406 7.697432 5.996394 4.977008 6.746137 6.466472 7.837822 6.968033 7.744446 6.718824 6.278855 8.766788 6.556695 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403386 1.085622 2.157133 5.081256 7.226860 8.462515 7.752575 5.956593 7.619807 7.064229 7.162647 5.395557 6.454287 8.551800 8.830818 8.630211 4.964877 2.481110 4.302582 0.000000 4.791742 8.592285 9.039710 7.753956 7.744680 7.399219 7.311126 5.974532 6.082190 6.093862 6.340031 7.528484 6.630323 7.652298 6.447158 6.739255 8.094537 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253629 6.201693 8.396137 7.230518 5.854388 7.491388 6.399210 7.704712 6.105106 7.015336 9.563237 9.499364 9.193084 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2048;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2117;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9768,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309833 0.000000 4.638647 5.243724 0.000000 3.597637 5.028258 2.267295 0.000000 5.388950 3.982709 8.327566 7.102767 0.000000 7.142227 6.804383 11.075399 10.126923 4.249001 0.000000 2.634602 2.377793 3.561927 2.762414 4.772607 7.734955 0.000000 3.199205 3.258696 6.742776 5.592439 2.275910 4.577166 3.290578 0.000000 6.431012 6.948468 10.673996 9.661663 4.625241 1.404520 7.481182 4.340920 0.000000 1.851564 3.293842 4.473808 3.037353 4.290477 7.110008 1.460853 2.571359 6.691814 0.000000 1.897130 3.940028 3.309006 3.276945 6.362389 8.193730 2.419779 4.298633 7.631847 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130991 8.697555 1.458099 4.434679 8.336676 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781079 5.944650 2.111065 1.433586 5.772224 1.561894 3.779811 3.463975 0.000000 3.304531 1.214220 4.758654 4.116506 3.715141 6.739986 1.382108 2.569829 6.688948 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818456 9.449778 3.735911 5.692521 8.750938 3.948463 1.533089 2.600640 5.193117 4.756979 0.000000 2.806444 3.733981 4.357393 4.709822 6.351963 7.606839 3.191686 4.352894 7.128403 3.663743 1.537148 2.560012 4.179791 3.469866 2.515956 0.000000 3.602785 4.516613 1.256072 1.258200 7.229204 10.062023 2.501803 5.631319 9.645168 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891536 7.984819 6.810817 1.235257 3.643650 4.453904 1.363587 3.730520 3.818781 5.627475 5.682821 2.443544 3.495046 7.041069 5.535081 6.880623 0.000000 5.252058 5.022009 9.098594 8.000444 2.379786 2.218736 5.666348 2.420077 2.275991 4.966741 6.403766 6.744842 3.769561 4.738036 7.733163 6.091350 8.022434 1.486745 0.000000 5.220712 5.959455 9.487273 8.381718 3.720823 2.171061 6.267810 3.112662 1.317485 5.405231 6.519592 7.166625 4.535727 5.555997 7.670829 6.184194 8.420196 2.675330 1.440424 0.000000 6.543678 5.723882 10.209983 9.227130 2.964082 1.344400 6.762604 3.643948 2.248747 6.214946 7.546405 7.840226 4.903178 5.682831 8.908053 7.057830 9.179943 2.525236 1.374048 2.216952 0.000000 4.469139 6.311527 9.013493 7.817050 4.538429 3.579912 6.077754 3.295530 2.404766 5.024859 5.970037 6.819919 4.573587 5.682759 6.915008 5.832696 7.938905 3.397996 2.650949 1.480003 3.675091 0.000000 7.552791 5.876703 10.772821 9.878511 3.135408 2.412268 7.300106 4.473483 3.634803 6.958478 8.373279 8.444158 5.492175 6.066778 9.817827 7.837836 9.786660 3.235516 2.631024 3.696266 1.486243 5.137487 0.000000 4.131805 6.451570 8.673385 7.189810 4.522817 4.597101 5.801280 3.273800 3.562713 4.528596 5.889704 6.618255 4.281291 5.612062 6.763201 6.112964 7.522832 3.532613 3.253402 2.508115 4.449106 1.404131 5.814319 0.000000 4.733768 6.992728 9.268056 8.283458 5.790951 4.267869 6.685619 4.300916 2.945829 5.724475 6.058818 7.168421 5.509259 6.412538 6.787537 5.769275 8.296319 4.593936 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081830 7.234624 8.599138 7.063113 5.752779 5.886601 6.173296 4.258704 4.729147 4.826865 5.902934 6.780917 5.011699 6.280267 6.482503 6.322163 7.485424 4.779624 4.618601 3.785499 5.822765 2.426206 7.201539 1.394558 2.793004 0.000000 4.685813 7.717195 9.193731 8.168364 6.792033 5.634496 7.006061 5.087339 4.285797 5.958287 6.067663 7.314241 6.089808 7.000464 6.504115 5.987512 8.257366 5.607029 5.009205 3.777657 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369350 7.829835 8.863283 7.574230 6.778511 6.324327 6.768387 5.071942 5.023389 5.548257 5.990973 7.128080 5.873110 6.942136 6.346565 6.261172 7.861073 5.686772 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708974 3.653522 6.685433 5.665843 3.177959 4.520970 3.488245 1.012987 4.038153 2.729835 3.870201 4.361978 2.101443 2.978356 5.174491 3.797591 5.620617 2.071269 2.577690 2.814799 3.837845 2.715346 4.876053 2.893608 3.491124 3.759566 4.233562 4.349184 0.000000 2.442738 4.161075 4.574156 2.682731 4.770225 7.807770 2.160940 3.325235 7.352924 1.087480 3.446194 3.056288 2.278106 2.956528 4.375692 4.591220 3.318431 4.441135 5.625340 6.039656 6.901563 5.555576 7.639092 4.804061 6.313731 4.933236 6.407292 5.771209 3.571731 0.000000 3.664896 2.970978 2.505408 3.245172 6.460492 8.958161 2.078015 4.927944 8.714856 3.368519 2.188505 1.092690 4.011142 2.763951 3.128963 2.568132 2.177005 6.074613 7.113335 7.621556 8.082070 7.425737 8.554989 7.381482 7.736791 7.650258 7.989294 7.948570 4.878901 4.024764 0.000000 3.850384 3.087931 6.180971 4.746269 2.436238 6.206814 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091821 2.223539 6.101000 5.234067 5.023221 2.564154 4.019636 4.952565 5.059565 5.106413 5.476301 4.655572 6.202687 5.440637 6.807144 6.475364 2.945741 2.511766 4.744191 0.000000 3.010241 6.055932 4.250999 4.477280 8.167942 9.313488 4.533036 5.945054 8.499747 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264460 7.761108 7.502671 8.922238 6.634881 9.941304 6.578380 6.298240 6.188329 5.886636 5.827627 5.268926 5.001359 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861211 8.500933 10.185515 4.191199 6.458017 9.561688 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781946 8.507180 8.517956 9.616701 7.854022 10.436470 7.780064 7.699019 7.553860 7.466723 7.392154 5.984184 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915145 8.082509 9.973098 3.897946 6.003202 9.234962 3.939042 2.181422 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366654 8.144920 8.087517 9.391330 7.238181 10.320375 6.875817 7.196417 6.457797 6.793907 6.411880 5.570047 4.089044 3.599503 6.159135 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203787 8.473465 3.778234 5.328533 8.064397 4.521229 2.167101 2.858638 5.048268 4.087723 2.729771 1.096631 4.038303 6.463833 7.038327 7.180078 7.919611 6.887125 8.596477 7.207102 6.762749 7.398455 6.963488 7.280117 4.836297 5.400484 2.499362 6.057357 3.005474 2.549832 3.757162 0.000000 2.964073 4.581534 5.223772 5.457531 6.692970 7.353369 4.060119 4.591693 6.731013 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728247 6.036198 5.882078 6.990853 5.403991 7.913501 5.810960 5.102427 5.930204 5.235714 5.655465 3.835865 5.129470 3.645827 5.801253 2.537298 3.187614 3.766933 1.771938 0.000000 3.037182 2.849530 4.855291 5.030363 5.480065 6.821992 2.928038 3.658960 6.502681 3.465139 2.193253 2.753127 3.570379 2.769768 3.481866 1.092793 4.278681 4.720076 5.306783 5.579113 6.185953 5.471095 6.859273 5.846097 5.583462 6.293259 6.047129 6.387342 3.220819 4.506191 2.641258 4.609481 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044013 6.120377 11.121671 10.426433 4.005385 2.676881 7.758940 5.106592 3.978567 7.560039 8.683278 8.796370 6.121418 6.481260 10.118207 7.967531 10.213381 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395500 8.332809 8.791407 6.221419 10.207626 10.661998 10.715628 8.635014 8.011171 6.964369 0.000000 8.389593 6.832028 11.691108 10.674152 3.692458 2.750680 8.173339 5.268054 4.021000 7.741345 9.327378 9.377413 6.269339 6.966675 10.762779 8.863240 10.666514 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690389 7.643883 8.005598 8.424347 5.714325 8.329501 9.535259 6.120038 10.880712 11.420399 11.213458 9.650609 8.923550 7.901678 1.768414 0.000000 7.230851 5.131316 10.119841 9.225602 2.434505 3.313930 6.642229 4.084420 4.363127 6.407774 7.966482 7.850555 4.876127 5.365364 9.458020 7.524504 9.142269 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950337 6.511803 7.319102 7.780864 8.134451 4.668831 7.058817 7.932911 4.747106 9.697519 10.037769 9.921030 8.251145 7.746997 6.511468 1.789067 1.774683 0.000000 4.417125 6.250749 8.723209 7.090008 3.844028 4.607544 5.662016 3.022422 3.833278 4.362794 6.185423 6.667846 3.922150 5.392899 7.175156 6.508723 7.518698 3.066147 3.033818 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994379 4.520782 7.437245 4.052912 7.142234 8.174802 7.218761 7.597578 6.373263 6.135856 6.305477 5.798425 5.471133 0.000000 5.368588 7.189141 9.731066 8.946908 6.150662 3.998348 7.169392 4.773795 2.745390 6.372136 6.450417 7.592067 6.043777 6.775403 7.199555 5.904288 8.829199 4.956754 3.974886 2.693358 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949179 7.074625 8.032449 6.786102 6.663747 8.020073 7.739419 6.812343 5.164685 5.662280 6.175988 6.600785 6.494544 4.301900 0.000000 4.324692 7.612869 8.581902 6.850082 6.093553 6.724049 6.311710 4.714861 5.644695 4.887411 6.198850 6.942024 5.228147 6.562261 6.691299 6.846320 7.442071 5.266353 5.314087 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373690 4.750809 7.894980 5.513043 6.487006 7.780880 6.489049 7.909353 6.558537 6.868297 8.637673 8.240221 7.880301 2.471967 4.963366 0.000000 5.295445 8.407007 9.607094 8.760073 7.764649 6.329414 7.697372 5.996358 4.977020 6.746067 6.466407 7.837757 6.967986 7.744410 6.718744 6.278819 8.766704 6.556675 5.909131 4.644165 6.780488 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081219 7.226775 8.462463 7.752522 5.956515 7.619735 7.064133 7.162616 5.395529 6.454264 8.551799 8.830823 8.630198 4.964877 2.481111 4.302582 0.000000 4.791731 8.592289 9.039696 7.753903 7.744668 7.399221 7.311104 5.974514 6.082193 6.093826 6.340041 7.528475 6.630294 7.652287 6.447172 6.739292 8.094509 6.678885 6.417581 5.368536 7.553695 3.889326 8.996671 3.403321 3.402761 2.156327 2.156504 1.085707 5.253614 6.201635 8.396139 7.230470 5.854420 7.491408 6.399204 7.704754 6.105161 7.015368 9.563239 9.499360 9.193078 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8141;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3361,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726360 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597645 5.028258 2.267295 0.000000 5.388949 3.982745 8.327572 7.102752 0.000000 7.142255 6.804391 11.075425 10.126938 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258696 6.742782 5.592444 2.275909 4.577168 3.290582 0.000000 6.431040 6.948469 10.674020 9.661684 4.625239 1.404520 7.481196 4.340925 0.000000 1.851564 3.293841 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691827 0.000000 1.897130 3.940026 3.309001 3.276949 6.362405 8.193772 2.419780 4.298645 7.631881 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697582 1.458099 4.434686 8.336699 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405989 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715160 6.739994 1.382108 2.569830 6.688954 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818468 9.449825 3.735911 5.692533 8.750978 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357387 4.709824 6.352000 7.606896 3.191688 4.352912 7.128445 3.663746 1.537148 2.560012 4.179797 3.469869 2.515957 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062045 2.501804 5.631325 9.645191 3.259796 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544177 3.891554 7.984828 6.810814 1.235257 3.643650 4.453911 1.363587 3.730521 3.818779 5.627494 5.682833 2.443543 3.495058 7.041085 5.535115 6.880629 0.000000 5.252073 5.022019 9.098609 8.000450 2.379785 2.218736 5.666357 2.420079 2.275991 4.966745 6.403793 6.744859 3.769562 4.738045 7.733190 6.091391 8.022446 1.486745 0.000000 5.220732 5.959455 9.487290 8.381735 3.720824 2.171061 6.267822 3.112667 1.317485 5.405243 6.519617 7.166642 4.535732 5.556002 7.670857 6.184225 8.420214 2.675332 1.440424 0.000000 6.543700 5.723897 10.210005 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546443 7.840250 4.903176 5.682841 8.908093 7.057887 9.179959 2.525234 1.374049 2.216952 0.000000 4.469157 6.311523 9.013507 7.817076 4.538434 3.579911 6.077768 3.295540 2.404764 5.024878 5.970051 6.819932 4.573601 5.682764 6.915024 5.832704 7.938924 3.398001 2.650951 1.480003 3.675092 0.000000 7.552813 5.876729 10.772845 9.878511 3.135404 2.412267 7.300118 4.473482 3.634802 6.958478 8.373322 8.444185 5.492170 6.066792 9.817872 7.837904 9.786675 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131774 6.451551 8.673361 7.189802 4.522816 4.597104 5.801264 3.273793 3.562718 4.528585 5.889671 6.618231 4.281288 5.612047 6.763165 6.112928 7.522814 3.532608 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733828 6.992738 9.268108 8.283525 5.790965 4.267863 6.685662 4.300944 2.945819 5.724527 6.058869 7.168468 5.509294 6.412564 6.787596 5.769311 8.296377 4.593952 3.789049 2.495667 4.639917 1.403886 6.107633 2.423329 0.000000 4.081797 7.234606 8.599114 7.063117 5.752783 5.886603 6.173286 4.258705 4.729149 4.826865 5.902892 6.780893 5.011707 6.280257 6.482454 6.322110 7.485410 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685872 7.717204 9.193784 8.168443 6.792048 5.634491 7.006106 5.087368 4.285788 5.958345 6.067706 7.314287 6.089848 7.000491 6.504166 5.987528 8.257429 5.607046 5.009211 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369366 7.829831 8.863299 7.574281 6.778522 6.324325 6.768409 5.071961 5.023386 5.548293 5.990970 7.128092 5.873138 6.942146 6.346560 6.261145 7.861101 5.686782 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708995 3.653508 6.685444 5.665861 3.177958 4.520974 3.488252 1.012986 4.038159 2.729848 3.870218 4.361988 2.101445 2.978351 5.174510 3.797604 5.620631 2.071269 2.577692 2.814805 3.837848 2.715355 4.876055 2.893594 3.491157 3.759560 4.233594 4.349199 0.000000 2.442739 4.161076 4.574155 2.682731 4.770201 7.807771 2.160940 3.325236 7.352934 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591222 3.318431 4.441123 5.625337 6.039666 6.901556 5.555600 7.639078 4.804059 6.313790 4.933252 6.407364 5.771263 3.571746 0.000000 3.664896 2.970978 2.505408 3.245170 6.460513 8.958191 2.078015 4.927952 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074630 7.113356 7.621573 8.082099 7.425747 8.555026 7.381456 7.736829 7.650229 7.989328 7.948571 4.878906 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436218 6.206803 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100997 5.234072 5.023216 2.564144 4.019629 4.952569 5.059549 5.106433 5.476275 4.655587 6.202725 5.440667 6.807193 6.475409 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167957 9.313543 4.533036 5.945067 8.499794 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761139 7.502703 8.922285 6.634896 9.941357 6.578338 6.298300 6.188268 5.886682 5.827608 5.268947 5.001356 4.040965 6.660080 0.000000 3.774482 5.659901 2.824185 3.861210 8.500950 10.185566 4.191199 6.458029 9.561730 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781966 8.507211 8.517985 9.616746 7.854036 10.436523 7.780027 7.699074 7.553809 7.466768 7.392144 5.984201 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982549 2.915148 8.082508 9.973136 3.897945 6.003210 9.234998 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366662 8.144939 8.087542 9.391359 7.238200 10.320406 6.875785 7.196483 6.457757 6.793972 6.411892 5.570067 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179315 5.053665 7.203830 8.473527 3.778237 5.328551 8.064441 4.521232 2.167101 2.858639 5.048275 4.087728 2.729770 1.096631 4.038302 6.463869 7.038370 7.180109 7.919673 6.887132 8.596555 7.207066 6.762782 7.398401 6.963500 7.280086 4.836309 5.400485 2.499363 6.057362 3.005473 2.549831 3.757161 0.000000 2.964073 4.581531 5.223766 5.457534 6.693007 7.353435 4.060120 4.591711 6.731062 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728282 6.036243 5.882112 6.990917 5.403997 7.913577 5.810918 5.102462 5.930139 5.235721 5.655422 3.835879 5.129471 3.645827 5.801258 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480111 6.822047 2.928041 3.658979 6.502719 3.465143 2.193253 2.753126 3.570388 2.769771 3.481866 1.092793 4.278680 4.720115 5.306825 5.579142 6.186011 5.471101 6.859344 5.846066 5.583489 6.293216 6.047138 6.387317 3.220828 4.506195 2.641256 4.609488 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044031 6.120378 11.121687 10.426425 4.005370 2.676887 7.758938 5.106579 3.978569 7.560030 8.683316 8.796388 6.121398 6.481255 10.118252 7.967595 10.213388 4.007651 3.337702 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903456 7.851285 8.481092 5.395490 8.332786 8.791432 6.221378 10.207683 10.662050 10.715658 8.635088 8.011247 6.964432 0.000000 8.389616 6.832067 11.691138 10.674158 3.692470 2.750670 8.173360 5.268064 4.020994 7.741354 9.327422 9.377446 6.269346 6.966701 10.762824 8.863308 10.666536 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252445 6.690386 7.643893 8.005597 8.424352 5.714334 8.329495 9.535302 6.120030 10.880763 11.420451 11.213489 9.650686 8.923623 7.901751 1.768414 0.000000 7.230874 5.131360 10.119870 9.225599 2.434496 3.313930 6.642246 4.084421 4.363127 6.407773 7.966531 7.850588 4.876123 5.365388 9.458069 7.524583 9.142288 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511813 7.319100 7.780874 8.134456 4.668837 7.058798 7.932958 4.747075 9.697575 10.037827 9.921062 8.251235 7.747081 6.511553 1.789067 1.774684 0.000000 4.417061 6.250718 8.723154 7.089961 3.844015 4.607552 5.661973 3.022393 3.833288 4.362749 6.185364 6.667795 3.922122 5.392865 7.175090 6.508670 7.518647 3.066129 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994344 4.520740 7.437196 4.052905 7.142167 8.174738 7.218694 7.597527 6.373207 6.135813 6.305472 5.798442 5.471122 0.000000 5.368671 7.189161 9.731143 8.946993 6.150679 3.998338 7.169451 4.773830 2.745373 6.372200 6.450499 7.592138 6.043819 6.775440 7.199650 5.904359 8.829279 4.956774 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949220 7.074693 8.032511 6.786141 6.663848 8.020164 7.739517 6.812412 5.164762 5.662336 6.175990 6.600777 6.494559 4.301900 0.000000 4.324623 7.612842 8.581846 6.850055 6.093551 6.724052 6.311680 4.714852 5.644700 4.887387 6.198775 6.941972 5.228142 6.562237 6.691209 6.846240 7.442026 5.266349 5.314084 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373673 4.750802 7.894926 5.513067 6.486901 7.780791 6.488964 7.909271 6.558445 6.868233 8.637669 8.240234 7.880296 2.471966 4.963365 0.000000 5.295528 8.407023 9.607173 8.760179 7.764669 6.329405 7.697435 5.996395 4.977008 6.746141 6.466475 7.837825 6.968036 7.744448 6.718827 6.278855 8.766792 6.556696 5.909139 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081258 7.226865 8.462517 7.752578 5.956596 7.619810 7.064234 7.162647 5.395557 6.454287 8.551800 8.830818 8.630212 4.964877 2.481110 4.302582 0.000000 4.791744 8.592285 9.039713 7.753961 7.744680 7.399219 7.311128 5.974533 6.082190 6.093865 6.340031 7.528485 6.630325 7.652299 6.447159 6.739254 8.094540 6.678896 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253630 6.201697 8.396138 7.230521 5.854387 7.491389 6.399212 7.704710 6.105104 7.015335 9.563237 9.499365 9.193084 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243724 0.000000 3.597638 5.028259 2.267295 0.000000 5.388950 3.982715 8.327567 7.102764 0.000000 7.142231 6.804386 11.075404 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199206 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431016 6.948470 10.674001 9.661665 4.625241 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290476 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940028 3.309006 3.276946 6.362391 8.193738 2.419779 4.298635 7.631853 2.744691 0.000000 2.766845 3.215560 2.382165 2.402593 6.130993 8.697560 1.458099 4.434680 8.336680 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739988 1.382108 2.569829 6.688950 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449786 3.735911 5.692523 8.750945 3.948463 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733981 4.357392 4.709822 6.351969 7.606850 3.191686 4.352897 7.128412 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229204 10.062027 2.501803 5.631320 9.645172 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891540 7.984821 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627478 5.682823 2.443544 3.495049 7.041071 5.535087 6.880624 0.000000 5.252059 5.022012 9.098597 8.000444 2.379786 2.218736 5.666350 2.420077 2.275991 4.966741 6.403771 6.744845 3.769561 4.738038 7.733167 6.091358 8.022436 1.486745 0.000000 5.220714 5.959457 9.487276 8.381720 3.720823 2.171061 6.267812 3.112663 1.317485 5.405233 6.519597 7.166628 4.535728 5.555999 7.670834 6.184201 8.420199 2.675331 1.440424 0.000000 6.543681 5.723886 10.209988 9.227130 2.964082 1.344400 6.762606 3.643949 2.248747 6.214947 7.546412 7.840231 4.903178 5.682833 8.908060 7.057841 9.179946 2.525235 1.374048 2.216952 0.000000 4.469141 6.311528 9.013495 7.817052 4.538430 3.579912 6.077756 3.295532 2.404765 5.024861 5.970039 6.819921 4.573589 5.682761 6.915010 5.832699 7.938907 3.397996 2.650950 1.480003 3.675091 0.000000 7.552794 5.876709 10.772826 9.878511 3.135407 2.412268 7.300109 4.473483 3.634803 6.958478 8.373287 8.444163 5.492174 6.066782 9.817835 7.837848 9.786663 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131798 6.451566 8.673380 7.189805 4.522817 4.597102 5.801276 3.273798 3.562714 4.528592 5.889697 6.618250 4.281289 5.612059 6.763194 6.112958 7.522826 3.532612 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733778 6.992732 9.268065 8.283468 5.790954 4.267868 6.685626 4.300921 2.945827 5.724484 6.058828 7.168430 5.509265 6.412543 6.787547 5.769283 8.296329 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081823 7.234620 8.599131 7.063109 5.752779 5.886601 6.173292 4.258704 4.729147 4.826863 5.902926 6.780911 5.011699 6.280264 6.482493 6.322154 7.485418 4.779624 4.618601 3.785499 5.822765 2.426206 7.201539 1.394558 2.793004 0.000000 4.685822 7.717198 9.193740 8.168375 6.792035 5.634495 7.006068 5.087344 4.285795 5.958296 6.067671 7.314249 6.089814 7.000469 6.504124 5.987517 8.257376 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369352 7.829834 8.863284 7.574235 6.778513 6.324327 6.768389 5.071946 5.023388 5.548262 5.990972 7.128081 5.873114 6.942137 6.346563 6.261169 7.861076 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685435 5.665845 3.177959 4.520971 3.488246 1.012987 4.038154 2.729837 3.870204 4.361980 2.101444 2.978356 5.174494 3.797594 5.620619 2.071269 2.577691 2.814801 3.837846 2.715347 4.876054 2.893605 3.491130 3.759564 4.233568 4.349186 0.000000 2.442738 4.161076 4.574155 2.682731 4.770221 7.807769 2.160940 3.325235 7.352925 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591220 3.318431 4.441132 5.625339 6.039656 6.901561 5.555578 7.639090 4.804058 6.313740 4.933235 6.407302 5.771215 3.571732 0.000000 3.664896 2.970979 2.505408 3.245172 6.460496 8.958167 2.078015 4.927946 8.714861 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074616 7.113339 7.621560 8.082076 7.425740 8.554996 7.381477 7.736799 7.650252 7.989301 7.948569 4.878902 4.024764 0.000000 3.850384 3.087932 6.180970 4.746268 2.436234 6.206812 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091821 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952565 5.059563 5.106416 5.476297 4.655572 6.202693 5.440640 6.807152 6.475370 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167944 9.313497 4.533036 5.945055 8.499755 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264463 7.761113 7.502676 8.922246 6.634883 9.941313 6.578372 6.298251 6.188318 5.886644 5.827623 5.268929 5.001358 4.040964 6.660081 0.000000 3.774482 5.659902 2.824195 3.861211 8.500935 10.185524 4.191199 6.458019 9.561695 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781949 8.507185 8.517961 9.616709 7.854024 10.436479 7.780057 7.699029 7.553850 7.466731 7.392151 5.984187 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082508 9.973104 3.897946 6.003203 9.234968 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366655 8.144923 8.087521 9.391334 7.238183 10.320380 6.875810 7.196428 6.457788 6.793917 6.411880 5.570050 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179321 5.053664 7.203795 8.473477 3.778235 5.328537 8.064406 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463840 7.038335 7.180085 7.919623 6.887128 8.596492 7.207096 6.762757 7.398446 6.963492 7.280113 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692977 7.353382 4.060119 4.591697 6.731023 4.223502 2.183084 3.519104 4.713207 4.277445 2.784023 1.094014 4.756720 5.728254 6.036207 5.882085 6.990865 5.403994 7.913514 5.810954 5.102436 5.930194 5.235718 5.655459 3.835868 5.129470 3.645827 5.801254 2.537298 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480073 6.822003 2.928039 3.658963 6.502689 3.465140 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720083 5.306791 5.579119 6.185964 5.471097 6.859286 5.846092 5.583469 6.293252 6.047132 6.387339 3.220822 4.506192 2.641258 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044018 6.120383 11.121679 10.426435 4.005385 2.676880 7.758943 5.106592 3.978567 7.560040 8.683288 8.796378 6.121418 6.481263 10.118218 7.967546 10.213386 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395501 8.332807 8.791416 6.221415 10.207638 10.662011 10.715636 8.635031 8.011187 6.964384 0.000000 8.389595 6.832034 11.691112 10.674151 3.692456 2.750680 8.173341 5.268054 4.021000 7.741344 9.327384 9.377417 6.269338 6.966678 10.762786 8.863251 10.666516 3.947775 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643883 8.005598 8.424347 5.714325 8.329497 9.535266 6.120034 10.880719 11.420407 11.213461 9.650622 8.923562 7.901691 1.768414 0.000000 7.230854 5.131323 10.119845 9.225601 2.434504 3.313930 6.642232 4.084419 4.363127 6.407773 7.966489 7.850560 4.876126 5.365368 9.458027 7.524516 9.142272 2.860966 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134451 4.668831 7.058814 7.932918 4.747101 9.697526 10.037777 9.921034 8.251159 7.747009 6.511481 1.789067 1.774683 0.000000 4.417112 6.250742 8.723197 7.089996 3.844025 4.607546 5.662007 3.022416 3.833280 4.362784 6.185411 6.667835 3.922144 5.392892 7.175143 6.508713 7.518687 3.066144 3.033817 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994372 4.520771 7.437235 4.052909 7.142221 8.174790 7.218748 7.597569 6.373254 6.135849 6.305477 5.798426 5.471132 0.000000 5.368601 7.189147 9.731081 8.946922 6.150665 3.998346 7.169404 4.773802 2.745386 6.372147 6.450433 7.592081 6.043785 6.775411 7.199572 5.904304 8.829213 4.956758 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404426 3.949187 7.074635 8.032462 6.786109 6.663765 8.020090 7.739436 6.812359 5.164702 5.662293 6.175989 6.600784 6.494546 4.301900 0.000000 4.324678 7.612863 8.581889 6.850072 6.093552 6.724050 6.311702 4.714859 5.644696 4.887404 6.198835 6.942012 5.228144 6.562255 6.691282 6.846306 7.442060 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373686 4.750804 7.894968 5.513045 6.486986 7.780863 6.489031 7.909339 6.558522 6.868286 8.637673 8.240221 7.880301 2.471967 4.963366 0.000000 5.295459 8.407011 9.607108 8.760089 7.764653 6.329412 7.697384 5.996365 4.977017 6.746079 6.466419 7.837770 6.967995 7.744417 6.718759 6.278828 8.766719 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157132 5.081226 7.226789 8.462474 7.752531 5.956529 7.619748 7.064150 7.162624 5.395537 6.454271 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791732 8.592289 9.039697 7.753909 7.744670 7.399221 7.311107 5.974517 6.082193 6.093831 6.340038 7.528475 6.630298 7.652288 6.447169 6.739286 8.094512 6.678886 6.417581 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253616 6.201642 8.396138 7.230478 5.854413 7.491404 6.399203 7.704747 6.105153 7.015363 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597643 5.028258 2.267295 0.000000 5.388949 3.982741 8.327571 7.102753 0.000000 7.142253 6.804390 11.075423 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734967 0.000000 3.199212 3.258696 6.742781 5.592443 2.275910 4.577169 3.290582 0.000000 6.431037 6.948468 10.674018 9.661682 4.625240 1.404520 7.481195 4.340925 0.000000 1.851564 3.293842 4.473808 3.037354 4.290469 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940026 3.309002 3.276948 6.362403 8.193768 2.419780 4.298644 7.631878 2.744691 0.000000 2.766845 3.215559 2.382164 2.402593 6.131001 8.697579 1.458099 4.434686 8.336697 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405989 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715158 6.739993 1.382108 2.569830 6.688954 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505779 7.818467 9.449821 3.735911 5.692532 8.750975 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733979 4.357388 4.709824 6.351996 7.606891 3.191687 4.352910 7.128441 3.663746 1.537148 2.560012 4.179796 3.469868 2.515957 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062044 2.501804 5.631325 9.645189 3.259795 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544176 3.891552 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627492 5.682832 2.443543 3.495056 7.041083 5.535111 6.880628 0.000000 5.252072 5.022018 9.098608 8.000449 2.379785 2.218736 5.666356 2.420079 2.275991 4.966744 6.403790 6.744858 3.769562 4.738044 7.733187 6.091386 8.022445 1.486745 0.000000 5.220731 5.959455 9.487288 8.381733 3.720824 2.171061 6.267820 3.112667 1.317485 5.405242 6.519615 7.166640 4.535732 5.556001 7.670854 6.184221 8.420212 2.675332 1.440424 0.000000 6.543698 5.723895 10.210003 9.227135 2.964078 1.344400 6.762614 3.643949 2.248746 6.214950 7.546439 7.840248 4.903176 5.682840 8.908089 7.057882 9.179958 2.525234 1.374049 2.216952 0.000000 4.469155 6.311523 9.013506 7.817074 4.538434 3.579911 6.077766 3.295539 2.404764 5.024876 5.970049 6.819931 4.573600 5.682764 6.915022 5.832702 7.938922 3.398001 2.650951 1.480003 3.675092 0.000000 7.552811 5.876727 10.772843 9.878511 3.135404 2.412267 7.300117 4.473483 3.634802 6.958478 8.373319 8.444183 5.492170 6.066791 9.817868 7.837898 9.786674 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131776 6.451552 8.673363 7.189802 4.522817 4.597104 5.801266 3.273793 3.562717 4.528586 5.889673 6.618233 4.281288 5.612048 6.763167 6.112930 7.522815 3.532609 3.253399 2.508116 4.449107 1.404131 5.814320 0.000000 4.733823 6.992736 9.268103 8.283519 5.790964 4.267863 6.685658 4.300942 2.945820 5.724522 6.058864 7.168463 5.509291 6.412561 6.787590 5.769306 8.296371 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081799 7.234607 8.599116 7.063116 5.752783 5.886602 6.173287 4.258705 4.729149 4.826865 5.902895 6.780895 5.011706 6.280257 6.482457 6.322114 7.485411 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685867 7.717202 9.193779 8.168436 6.792047 5.634491 7.006102 5.087366 4.285789 5.958340 6.067701 7.314282 6.089844 7.000488 6.504161 5.987525 8.257423 5.607044 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369364 7.829830 8.863297 7.574276 6.778522 6.324325 6.768407 5.071959 5.023386 5.548290 5.990969 7.128091 5.873136 6.942145 6.346559 6.261146 7.861099 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708993 3.653509 6.685443 5.665859 3.177958 4.520974 3.488251 1.012986 4.038159 2.729847 3.870216 4.361987 2.101445 2.978351 5.174508 3.797602 5.620630 2.071269 2.577692 2.814804 3.837848 2.715354 4.876056 2.893595 3.491153 3.759560 4.233590 4.349197 0.000000 2.442739 4.161076 4.574155 2.682731 4.770203 7.807771 2.160940 3.325236 7.352934 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441124 5.625337 6.039665 6.901557 5.555598 7.639079 4.804060 6.313785 4.933251 6.407358 5.771259 3.571744 0.000000 3.664896 2.970978 2.505408 3.245171 6.460511 8.958189 2.078015 4.927951 8.714877 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074628 7.113354 7.621571 8.082097 7.425745 8.555023 7.381458 7.736825 7.650231 7.989324 7.948570 4.878906 4.024763 0.000000 3.850384 3.087931 6.180968 4.746263 2.436220 6.206804 2.763910 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023217 2.564145 4.019630 4.952569 5.059551 5.106432 5.476278 4.655586 6.202722 5.440665 6.807189 6.475406 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250993 4.477283 8.167955 9.313539 4.533036 5.945065 8.499790 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264477 7.761136 7.502700 8.922281 6.634894 9.941353 6.578341 6.298294 6.188272 5.886677 5.827609 5.268945 5.001356 4.040965 6.660081 0.000000 3.774482 5.659901 2.824186 3.861210 8.500948 10.185562 4.191199 6.458028 9.561726 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781964 8.507207 8.517982 9.616742 7.854034 10.436518 7.780030 7.699068 7.553813 7.466762 7.392144 5.984199 5.161347 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915147 8.082508 9.973133 3.897945 6.003209 9.234995 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611984 7.366661 8.144937 8.087539 9.391357 7.238198 10.320404 6.875787 7.196477 6.457760 6.793966 6.411890 5.570065 4.089039 3.599504 6.159131 1.775809 1.770823 0.000000 3.789868 4.128436 4.179315 5.053665 7.203825 8.473521 3.778237 5.328549 8.064436 4.521231 2.167101 2.858639 5.048273 4.087727 2.729771 1.096631 4.038302 6.463865 7.038366 7.180105 7.919668 6.887130 8.596548 7.207068 6.762777 7.398404 6.963497 7.280087 4.836307 5.400485 2.499363 6.057361 3.005474 2.549831 3.757162 0.000000 2.964073 4.581531 5.223767 5.457534 6.693003 7.353429 4.060120 4.591709 6.731057 4.223503 2.183084 3.519104 4.713210 4.277445 2.784024 1.094014 4.756720 5.728278 6.036238 5.882108 6.990911 5.403995 7.913570 5.810920 5.102457 5.930143 5.235719 5.655424 3.835878 5.129471 3.645827 5.801257 2.537300 3.187615 3.766934 1.771938 0.000000 3.037184 2.849527 4.855286 5.030365 5.480106 6.822042 2.928040 3.658977 6.502715 3.465142 2.193253 2.753126 3.570386 2.769770 3.481866 1.092793 4.278680 4.720110 5.306821 5.579138 6.186006 5.471099 6.859338 5.846068 5.583485 6.293218 6.047136 6.387318 3.220827 4.506194 2.641256 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044031 6.120379 11.121687 10.426427 4.005371 2.676886 7.758939 5.106581 3.978569 7.560032 8.683314 8.796388 6.121401 6.481256 10.118249 7.967590 10.213389 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395493 8.332789 8.791431 6.221382 10.207679 10.662046 10.715657 8.635082 8.011241 6.964427 0.000000 8.389614 6.832064 11.691135 10.674157 3.692468 2.750671 8.173357 5.268063 4.020995 7.741353 9.327418 9.377443 6.269345 6.966699 10.762820 8.863302 10.666534 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005597 8.424351 5.714333 8.329495 9.535298 6.120030 10.880758 11.420446 11.213486 9.650679 8.923616 7.901744 1.768414 0.000000 7.230872 5.131356 10.119868 9.225600 2.434496 3.313930 6.642244 4.084422 4.363127 6.407773 7.966526 7.850585 4.876123 5.365386 9.458065 7.524576 9.142286 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780873 8.134455 4.668837 7.058800 7.932954 4.747078 9.697570 10.037821 9.921059 8.251226 7.747074 6.511545 1.789067 1.774684 0.000000 4.417066 6.250721 8.723159 7.089965 3.844017 4.607551 5.661977 3.022395 3.833287 4.362753 6.185368 6.667799 3.922125 5.392868 7.175095 6.508674 7.518651 3.066132 3.033812 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994346 4.520744 7.437200 4.052907 7.142172 8.174743 7.218699 7.597530 6.373211 6.135816 6.305472 5.798440 5.471124 0.000000 5.368663 7.189158 9.731135 8.946985 6.150678 3.998339 7.169445 4.773827 2.745375 6.372195 6.450491 7.592131 6.043815 6.775436 7.199641 5.904351 8.829271 4.956772 3.974893 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949216 7.074687 8.032505 6.786137 6.663838 8.020155 7.739508 6.812404 5.164753 5.662329 6.175990 6.600778 6.494557 4.301900 0.000000 4.324628 7.612844 8.581851 6.850057 6.093553 6.724052 6.311682 4.714852 5.644699 4.887389 6.198781 6.941976 5.228143 6.562239 6.691216 6.846246 7.442030 5.266350 5.314085 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373674 4.750803 7.894930 5.513066 6.486909 7.780798 6.488971 7.909277 6.558451 6.868237 8.637669 8.240233 7.880297 2.471966 4.963365 0.000000 5.295520 8.407021 9.607166 8.760169 7.764667 6.329406 7.697429 5.996392 4.977009 6.746135 6.466468 7.837819 6.968032 7.744444 6.718819 6.278850 8.766784 6.556694 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081254 7.226858 8.462511 7.752574 5.956588 7.619802 7.064224 7.162643 5.395553 6.454283 8.551800 8.830819 8.630211 4.964877 2.481110 4.302582 0.000000 4.791742 8.592285 9.039711 7.753956 7.744680 7.399219 7.311126 5.974531 6.082190 6.093862 6.340031 7.528484 6.630323 7.652298 6.447159 6.739256 8.094537 6.678895 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253628 6.201692 8.396137 7.230517 5.854389 7.491389 6.399211 7.704712 6.105107 7.015336 9.563237 9.499364 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243724 0.000000 3.597639 5.028259 2.267295 0.000000 5.388949 3.982717 8.327567 7.102763 0.000000 7.142232 6.804387 11.075406 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734959 0.000000 3.199207 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431017 6.948470 10.674002 9.661667 4.625240 1.404520 7.481186 4.340922 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193740 2.419779 4.298636 7.631855 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697562 1.458099 4.434681 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772225 1.561893 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739989 1.382108 2.569829 6.688951 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449789 3.735911 5.692524 8.750947 3.948462 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733981 4.357392 4.709822 6.351971 7.606854 3.191686 4.352899 7.128415 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062029 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891541 7.984821 6.810816 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535090 6.880624 0.000000 5.252060 5.022013 9.098598 8.000445 2.379786 2.218736 5.666350 2.420078 2.275991 4.966741 6.403773 6.744846 3.769561 4.738039 7.733169 6.091361 8.022437 1.486745 0.000000 5.220715 5.959457 9.487277 8.381720 3.720823 2.171061 6.267813 3.112663 1.317485 5.405233 6.519598 7.166629 4.535728 5.555999 7.670835 6.184203 8.420200 2.675331 1.440424 0.000000 6.543682 5.723887 10.209989 9.227131 2.964081 1.344400 6.762607 3.643949 2.248747 6.214947 7.546414 7.840232 4.903178 5.682834 8.908062 7.057845 9.179947 2.525235 1.374048 2.216952 0.000000 4.469142 6.311527 9.013496 7.817054 4.538430 3.579912 6.077757 3.295532 2.404765 5.024862 5.970040 6.819922 4.573590 5.682761 6.915011 5.832699 7.938908 3.397997 2.650950 1.480003 3.675091 0.000000 7.552795 5.876711 10.772827 9.878511 3.135407 2.412268 7.300110 4.473483 3.634803 6.958478 8.373290 8.444165 5.492174 6.066783 9.817838 7.837853 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131796 6.451565 8.673378 7.189804 4.522817 4.597102 5.801274 3.273798 3.562714 4.528591 5.889695 6.618248 4.281288 5.612057 6.763191 6.112956 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733781 6.992733 9.268069 8.283471 5.790954 4.267867 6.685629 4.300923 2.945827 5.724487 6.058831 7.168433 5.509267 6.412545 6.787551 5.769286 8.296332 4.593940 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081820 7.234619 8.599130 7.063109 5.752780 5.886601 6.173291 4.258704 4.729147 4.826862 5.902923 6.780909 5.011699 6.280263 6.482490 6.322151 7.485417 4.779624 4.618601 3.785499 5.822765 2.426206 7.201539 1.394558 2.793004 0.000000 4.685826 7.717199 9.193744 8.168379 6.792036 5.634495 7.006071 5.087346 4.285794 5.958300 6.067673 7.314252 6.089817 7.000471 6.504127 5.987518 8.257380 5.607033 5.009206 3.777656 5.969533 2.426678 7.439678 2.794281 1.394350 2.418139 0.000000 4.369352 7.829834 8.863285 7.574238 6.778514 6.324326 6.768390 5.071947 5.023388 5.548263 5.990972 7.128082 5.873115 6.942137 6.346563 6.261167 7.861077 5.686774 5.348662 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708978 3.653520 6.685436 5.665846 3.177959 4.520971 3.488247 1.012986 4.038155 2.729838 3.870205 4.361981 2.101444 2.978355 5.174495 3.797595 5.620620 2.071269 2.577691 2.814801 3.837846 2.715348 4.876054 2.893604 3.491132 3.759564 4.233570 4.349187 0.000000 2.442738 4.161076 4.574155 2.682731 4.770220 7.807769 2.160940 3.325235 7.352925 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441132 5.625339 6.039657 6.901560 5.555579 7.639089 4.804057 6.313743 4.933235 6.407306 5.771218 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958170 2.078015 4.927946 8.714863 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074617 7.113341 7.621561 8.082078 7.425740 8.554999 7.381475 7.736801 7.650250 7.989303 7.948569 4.878902 4.024764 0.000000 3.850384 3.087931 6.180970 4.746268 2.436233 6.206811 2.763912 2.064012 6.164479 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234069 5.023220 2.564152 4.019634 4.952565 5.059562 5.106417 5.476295 4.655573 6.202696 5.440641 6.807154 6.475372 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167945 9.313501 4.533036 5.945056 8.499758 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761115 7.502678 8.922249 6.634884 9.941316 6.578369 6.298255 6.188314 5.886647 5.827622 5.268930 5.001357 4.040964 6.660081 0.000000 3.774482 5.659902 2.824195 3.861210 8.500936 10.185528 4.191199 6.458020 9.561698 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781950 8.507187 8.517963 9.616712 7.854025 10.436483 7.780054 7.699033 7.553847 7.466734 7.392151 5.984188 5.161349 3.016840 6.774013 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082508 9.973107 3.897946 6.003204 9.234970 3.939041 2.181423 2.864345 5.371653 5.100159 1.091261 3.476098 2.611984 7.366656 8.144924 8.087522 9.391336 7.238184 10.320382 6.875808 7.196432 6.457785 6.793921 6.411881 5.570051 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179320 5.053664 7.203797 8.473482 3.778235 5.328538 8.064410 4.521230 2.167101 2.858638 5.048270 4.087724 2.729771 1.096631 4.038303 6.463842 7.038338 7.180087 7.919627 6.887129 8.596497 7.207094 6.762760 7.398443 6.963494 7.280112 4.836301 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692979 7.353386 4.060119 4.591698 6.731026 4.223502 2.183084 3.519104 4.713207 4.277445 2.784023 1.094014 4.756720 5.728256 6.036210 5.882088 6.990869 5.403995 7.913520 5.810952 5.102439 5.930191 5.235719 5.655457 3.835869 5.129470 3.645827 5.801255 2.537298 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030364 5.480076 6.822007 2.928039 3.658965 6.502692 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720085 5.306794 5.579122 6.185968 5.471098 6.859291 5.846090 5.583472 6.293250 6.047133 6.387338 3.220823 4.506193 2.641258 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044019 6.120384 11.121681 10.426435 4.005384 2.676880 7.758944 5.106592 3.978567 7.560041 8.683291 8.796380 6.121418 6.481264 10.118222 7.967551 10.213387 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851286 8.481094 5.395501 8.332807 8.791419 6.221413 10.207643 10.662015 10.715639 8.635037 8.011193 6.964389 0.000000 8.389596 6.832037 11.691114 10.674151 3.692457 2.750679 8.173342 5.268054 4.021000 7.741344 9.327387 9.377419 6.269338 6.966680 10.762788 8.863255 10.666517 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714325 8.329496 9.535269 6.120033 10.880723 11.420410 11.213463 9.650627 8.923567 7.901696 1.768414 0.000000 7.230855 5.131326 10.119847 9.225601 2.434504 3.313930 6.642233 4.084420 4.363127 6.407773 7.966492 7.850562 4.876126 5.365370 9.458030 7.524521 9.142273 2.860966 2.801678 4.118959 2.115801 5.449080 1.088696 5.950336 6.511804 7.319102 7.780866 8.134452 4.668831 7.058813 7.932921 4.747100 9.697530 10.037781 9.921036 8.251164 7.747015 6.511486 1.789067 1.774683 0.000000 4.417108 6.250740 8.723193 7.089993 3.844024 4.607546 5.662004 3.022414 3.833280 4.362781 6.185407 6.667832 3.922142 5.392889 7.175139 6.508710 7.518683 3.066143 3.033816 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994370 4.520768 7.437232 4.052908 7.142217 8.174785 7.218743 7.597566 6.373251 6.135846 6.305476 5.798427 5.471131 0.000000 5.368606 7.189149 9.731086 8.946927 6.150666 3.998345 7.169407 4.773804 2.745385 6.372151 6.450438 7.592085 6.043787 6.775414 7.199578 5.904309 8.829218 4.956759 3.974888 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404426 3.949190 7.074639 8.032466 6.786111 6.663771 8.020096 7.739442 6.812364 5.164707 5.662297 6.175989 6.600784 6.494546 4.301900 0.000000 4.324674 7.612861 8.581885 6.850069 6.093552 6.724050 6.311700 4.714858 5.644696 4.887402 6.198830 6.942008 5.228143 6.562253 6.691276 6.846301 7.442056 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373685 4.750802 7.894965 5.513046 6.486980 7.780857 6.489026 7.909334 6.558516 6.868282 8.637673 8.240222 7.880300 2.471967 4.963366 0.000000 5.295464 8.407013 9.607113 8.760095 7.764654 6.329412 7.697388 5.996367 4.977017 6.746084 6.466424 7.837774 6.967998 7.744420 6.718764 6.278831 8.766724 6.556680 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081228 7.226794 8.462478 7.752535 5.956535 7.619753 7.064156 7.162627 5.395539 6.454272 8.551800 8.830822 8.630201 4.964877 2.481111 4.302582 0.000000 4.791733 8.592289 9.039698 7.753912 7.744670 7.399221 7.311108 5.974518 6.082192 6.093833 6.340038 7.528476 6.630300 7.652289 6.447168 6.739284 8.094514 6.678887 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253617 6.201646 8.396138 7.230480 5.854412 7.491403 6.399203 7.704745 6.105150 7.015361 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8774,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243728 0.000000 3.597645 5.028257 2.267295 0.000000 5.388949 3.982749 8.327573 7.102749 0.000000 7.142257 6.804395 11.075429 10.126938 4.248997 0.000000 2.634602 2.377793 3.561928 2.762412 4.772613 7.734971 0.000000 3.199214 3.258696 6.742783 5.592443 2.275909 4.577169 3.290583 0.000000 6.431042 6.948472 10.674023 9.661684 4.625239 1.404520 7.481198 4.340926 0.000000 1.851564 3.293841 4.473807 3.037354 4.290467 7.110017 1.460853 2.571363 6.691828 0.000000 1.897130 3.940025 3.309001 3.276949 6.362407 8.193777 2.419780 4.298646 7.631886 2.744691 0.000000 2.766846 3.215560 2.382164 2.402593 6.131004 8.697586 1.458099 4.434687 8.336702 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405987 2.781076 5.944650 2.111065 1.433585 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116504 3.715162 6.739997 1.382108 2.569830 6.688956 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177050 3.505781 7.818469 9.449830 3.735911 5.692534 8.750983 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357387 4.709825 6.352004 7.606905 3.191688 4.352914 7.128453 3.663746 1.537148 2.560012 4.179798 3.469868 2.515956 0.000000 3.602787 4.516615 1.256072 1.258200 7.229203 10.062048 2.501803 5.631325 9.645193 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544177 3.891557 7.984829 6.810812 1.235257 3.643650 4.453911 1.363587 3.730521 3.818779 5.627496 5.682835 2.443543 3.495060 7.041087 5.535119 6.880629 0.000000 5.252074 5.022023 9.098611 8.000449 2.379785 2.218736 5.666359 2.420079 2.275991 4.966745 6.403796 6.744862 3.769562 4.738047 7.733193 6.091397 8.022447 1.486745 0.000000 5.220734 5.959458 9.487292 8.381735 3.720824 2.171061 6.267823 3.112668 1.317485 5.405243 6.519621 7.166645 4.535733 5.556004 7.670860 6.184230 8.420215 2.675332 1.440424 0.000000 6.543702 5.723901 10.210008 9.227135 2.964078 1.344400 6.762617 3.643949 2.248746 6.214950 7.546448 7.840254 4.903176 5.682844 8.908098 7.057895 9.179961 2.525234 1.374049 2.216952 0.000000 4.469158 6.311525 9.013508 7.817076 4.538434 3.579911 6.077769 3.295542 2.404764 5.024878 5.970053 6.819934 4.573602 5.682766 6.915026 5.832707 7.938924 3.398001 2.650951 1.480003 3.675092 0.000000 7.552814 5.876734 10.772849 9.878511 3.135403 2.412267 7.300120 4.473482 3.634802 6.958478 8.373327 8.444190 5.492170 6.066795 9.817877 7.837913 9.786678 3.235514 2.631025 3.696266 1.486243 5.137489 0.000000 4.131770 6.451549 8.673356 7.189797 4.522815 4.597105 5.801261 3.273792 3.562718 4.528581 5.889667 6.618228 4.281286 5.612045 6.763160 6.112926 7.522809 3.532607 3.253398 2.508116 4.449106 1.404131 5.814320 0.000000 4.733833 6.992742 9.268113 8.283530 5.790967 4.267862 6.685666 4.300948 2.945818 5.724531 6.058876 7.168474 5.509297 6.412568 6.787603 5.769318 8.296382 4.593954 3.789049 2.495667 4.639917 1.403886 6.107633 2.423329 0.000000 4.081792 7.234604 8.599108 7.063112 5.752782 5.886603 6.173283 4.258705 4.729150 4.826862 5.902887 6.780889 5.011706 6.280255 6.482448 6.322107 7.485404 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685877 7.717207 9.193789 8.168449 6.792050 5.634490 7.006111 5.087372 4.285787 5.958350 6.067712 7.314293 6.089852 7.000495 6.504172 5.987534 8.257434 5.607048 5.009211 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369366 7.829831 8.863298 7.574281 6.778523 6.324325 6.768409 5.071963 5.023386 5.548294 5.990970 7.128093 5.873140 6.942147 6.346559 6.261145 7.861101 5.686783 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708996 3.653508 6.685446 5.665861 3.177958 4.520975 3.488252 1.012986 4.038160 2.729849 3.870220 4.361990 2.101445 2.978350 5.174512 3.797606 5.620632 2.071269 2.577693 2.814806 3.837848 2.715356 4.876056 2.893593 3.491160 3.759560 4.233597 4.349201 0.000000 2.442738 4.161077 4.574154 2.682730 4.770199 7.807770 2.160940 3.325236 7.352933 1.087481 3.446193 3.056286 2.278106 2.956529 4.375688 4.591221 3.318430 4.441122 5.625335 6.039665 6.901554 5.555599 7.639076 4.804055 6.313793 4.933249 6.407368 5.771265 3.571746 0.000000 3.664896 2.970979 2.505408 3.245170 6.460516 8.958198 2.078015 4.927954 8.714885 3.368519 2.188506 1.092690 4.011143 2.763952 3.128965 2.568132 2.177004 6.074633 7.113360 7.621577 8.082105 7.425749 8.555033 7.381453 7.736836 7.650226 7.989334 7.948572 4.878908 4.024763 0.000000 3.850384 3.087931 6.180967 4.746260 2.436216 6.206802 2.763909 2.064010 6.164479 2.234018 4.739845 4.208504 1.091820 2.223537 6.100997 5.234072 5.023215 2.564142 4.019628 4.952569 5.059548 5.106434 5.476273 4.655586 6.202728 5.440667 6.807196 6.475412 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250991 4.477285 8.167958 9.313549 4.533036 5.945068 8.499799 4.531818 2.174707 3.548650 5.693023 5.411881 1.094254 2.720184 3.958402 7.264481 7.761143 7.502707 8.922290 6.634898 9.941363 6.578334 6.298307 6.188262 5.886688 5.827607 5.268949 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824185 3.861212 8.500952 10.185573 4.191199 6.458030 9.561735 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781968 8.507214 8.517989 9.616752 7.854038 10.436529 7.780023 7.699081 7.553804 7.466773 7.392143 5.984203 5.161346 3.016841 6.774011 1.774277 0.000000 2.938697 5.908078 2.982548 2.915149 8.082509 9.973140 3.897945 6.003211 9.235001 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366663 8.144941 8.087544 9.391362 7.238201 10.320410 6.875780 7.196489 6.457751 6.793978 6.411892 5.570069 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179315 5.053666 7.203835 8.473537 3.778237 5.328553 8.064449 4.521232 2.167101 2.858639 5.048275 4.087727 2.729770 1.096631 4.038302 6.463874 7.038377 7.180115 7.919682 6.887136 8.596564 7.207064 6.762790 7.398397 6.963506 7.280086 4.836311 5.400485 2.499363 6.057362 3.005473 2.549831 3.757161 0.000000 2.964073 4.581531 5.223765 5.457535 6.693012 7.353445 4.060120 4.591713 6.731070 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728286 6.036249 5.882119 6.990925 5.404001 7.913586 5.810916 5.102470 5.930135 5.235727 5.655422 3.835882 5.129471 3.645827 5.801258 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849527 4.855286 5.030365 5.480116 6.822056 2.928041 3.658982 6.502726 3.465143 2.193253 2.753126 3.570388 2.769770 3.481866 1.092793 4.278680 4.720120 5.306832 5.579148 6.186019 5.471105 6.859353 5.846065 5.583497 6.293213 6.047143 6.387318 3.220830 4.506195 2.641256 4.609489 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044034 6.120385 11.121694 10.426427 4.005370 2.676887 7.758942 5.106579 3.978569 7.560031 8.683323 8.796395 6.121399 6.481259 10.118260 7.967606 10.213393 4.007652 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903456 7.851285 8.481093 5.395491 8.332786 8.791442 6.221376 10.207691 10.662059 10.715665 8.635100 8.011258 6.964443 0.000000 8.389617 6.832072 11.691141 10.674156 3.692468 2.750670 8.173361 5.268064 4.020994 7.741353 9.327426 9.377449 6.269345 6.966704 10.762828 8.863316 10.666537 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252445 6.690386 7.643893 8.005596 8.424351 5.714334 8.329492 9.535308 6.120027 10.880767 11.420456 11.213491 9.650695 8.923631 7.901759 1.768414 0.000000 7.230875 5.131365 10.119874 9.225599 2.434496 3.313930 6.642248 4.084421 4.363127 6.407773 7.966535 7.850592 4.876123 5.365391 9.458073 7.524590 9.142290 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511814 7.319100 7.780875 8.134456 4.668837 7.058796 7.932964 4.747073 9.697580 10.037832 9.921065 8.251243 7.747089 6.511561 1.789067 1.774684 0.000000 4.417053 6.250715 8.723145 7.089951 3.844012 4.607553 5.661966 3.022389 3.833289 4.362741 6.185357 6.667787 3.922117 5.392860 7.175083 6.508666 7.518638 3.066127 3.033810 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994340 4.520731 7.437190 4.052902 7.142160 8.174731 7.218686 7.597522 6.373204 6.135810 6.305471 5.798442 5.471121 0.000000 5.368679 7.189167 9.731152 8.947001 6.150681 3.998337 7.169458 4.773834 2.745371 6.372206 6.450509 7.592147 6.043824 6.775447 7.199661 5.904371 8.829288 4.956777 3.974895 2.693357 4.567795 2.154076 5.980818 3.404154 1.084873 3.877859 2.156806 3.404426 3.949225 7.074698 8.032522 6.786145 6.663859 8.020176 7.739527 6.812424 5.164775 5.662347 6.175991 6.600776 6.494560 4.301900 0.000000 4.324614 7.612838 8.581836 6.850045 6.093550 6.724053 6.311673 4.714851 5.644700 4.887381 6.198766 6.941964 5.228139 6.562233 6.691198 6.846233 7.442016 5.266348 5.314084 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373672 4.750795 7.894919 5.513066 6.486891 7.780780 6.488953 7.909264 6.558438 6.868227 8.637668 8.240234 7.880295 2.471966 4.963365 0.000000 5.295536 8.407028 9.607182 8.760188 7.764671 6.329405 7.697442 5.996399 4.977007 6.746148 6.466484 7.837833 6.968041 7.744453 6.718837 6.278864 8.766801 6.556698 5.909139 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081263 7.226871 8.462526 7.752583 5.956606 7.619819 7.064243 7.162656 5.395566 6.454294 8.551801 8.830818 8.630213 4.964877 2.481110 4.302582 0.000000 4.791744 8.592286 9.039711 7.753962 7.744681 7.399219 7.311129 5.974535 6.082190 6.093867 6.340031 7.528485 6.630327 7.652299 6.447157 6.739252 8.094540 6.678897 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253632 6.201699 8.396138 7.230524 5.854385 7.491387 6.399211 7.704708 6.105102 7.015334 9.563237 9.499364 9.193084 4.297363 4.301960 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0015,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0922,2.7992;1.6216,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4557,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726365 0.1133971 0.0914602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028258 2.267295 0.000000 5.388950 3.982716 8.327567 7.102763 0.000000 7.142232 6.804388 11.075406 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734959 0.000000 3.199207 3.258696 6.742777 5.592439 2.275910 4.577167 3.290579 0.000000 6.431016 6.948471 10.674002 9.661665 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473807 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193740 2.419779 4.298635 7.631855 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697562 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739990 1.382108 2.569829 6.688951 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449788 3.735911 5.692524 8.750946 3.948463 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357393 4.709822 6.351971 7.606853 3.191686 4.352898 7.128415 3.663744 1.537148 2.560011 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631319 9.645172 3.259794 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544171 3.891541 7.984821 6.810815 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535089 6.880624 0.000000 5.252060 5.022013 9.098598 8.000444 2.379786 2.218736 5.666350 2.420077 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091360 8.022436 1.486745 0.000000 5.220715 5.959458 9.487277 8.381719 3.720823 2.171061 6.267812 3.112663 1.317485 5.405232 6.519598 7.166629 4.535728 5.555999 7.670835 6.184203 8.420199 2.675331 1.440424 0.000000 6.543682 5.723888 10.209989 9.227130 2.964082 1.344400 6.762607 3.643949 2.248747 6.214947 7.546414 7.840232 4.903178 5.682835 8.908061 7.057844 9.179947 2.525235 1.374048 2.216952 0.000000 4.469141 6.311528 9.013495 7.817051 4.538430 3.579912 6.077756 3.295532 2.404765 5.024860 5.970040 6.819921 4.573589 5.682761 6.915011 5.832700 7.938907 3.397996 2.650949 1.480003 3.675091 0.000000 7.552795 5.876712 10.772828 9.878511 3.135407 2.412268 7.300110 4.473483 3.634803 6.958478 8.373289 8.444165 5.492175 6.066783 9.817837 7.837851 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131797 6.451566 8.673378 7.189803 4.522816 4.597102 5.801275 3.273798 3.562714 4.528591 5.889696 6.618249 4.281288 5.612058 6.763193 6.112959 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733778 6.992733 9.268066 8.283468 5.790954 4.267868 6.685627 4.300921 2.945827 5.724484 6.058829 7.168431 5.509265 6.412544 6.787549 5.769285 8.296329 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081822 7.234620 8.599129 7.063107 5.752779 5.886601 6.173291 4.258704 4.729147 4.826861 5.902925 6.780910 5.011698 6.280263 6.482492 6.322154 7.485416 4.779623 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685823 7.717199 9.193740 8.168375 6.792035 5.634495 7.006069 5.087344 4.285795 5.958296 6.067672 7.314250 6.089815 7.000469 6.504125 5.987518 8.257376 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369351 7.829834 8.863283 7.574234 6.778513 6.324326 6.768389 5.071946 5.023388 5.548261 5.990972 7.128081 5.873114 6.942137 6.346563 6.261169 7.861075 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685436 5.665845 3.177959 4.520971 3.488246 1.012986 4.038154 2.729837 3.870205 4.361981 2.101444 2.978356 5.174495 3.797595 5.620620 2.071269 2.577691 2.814801 3.837846 2.715347 4.876054 2.893605 3.491131 3.759564 4.233568 4.349187 0.000000 2.442738 4.161076 4.574155 2.682730 4.770221 7.807769 2.160940 3.325235 7.352924 1.087480 3.446193 3.056287 2.278106 2.956528 4.375691 4.591220 3.318430 4.441132 5.625338 6.039656 6.901560 5.555577 7.639089 4.804056 6.313739 4.933234 6.407302 5.771214 3.571732 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958170 2.078015 4.927946 8.714864 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568132 2.177005 6.074617 7.113341 7.621561 8.082079 7.425741 8.555000 7.381476 7.736800 7.650251 7.989302 7.948569 4.878903 4.024764 0.000000 3.850384 3.087931 6.180969 4.746267 2.436234 6.206812 2.763912 2.064012 6.164478 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234068 5.023219 2.564152 4.019634 4.952565 5.059562 5.106415 5.476296 4.655572 6.202693 5.440639 6.807152 6.475370 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167945 9.313499 4.533036 5.945056 8.499757 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761114 7.502678 8.922247 6.634884 9.941315 6.578371 6.298252 6.188316 5.886645 5.827623 5.268930 5.001358 4.040964 6.660081 0.000000 3.774482 5.659902 2.824196 3.861211 8.500936 10.185527 4.191199 6.458020 9.561697 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786638 2.970082 7.781950 8.507187 8.517963 9.616711 7.854025 10.436482 7.780056 7.699031 7.553849 7.466732 7.392151 5.984188 5.161349 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915145 8.082509 9.973106 3.897946 6.003204 9.234969 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144924 8.087521 9.391336 7.238183 10.320382 6.875809 7.196429 6.457786 6.793918 6.411880 5.570051 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203796 8.473481 3.778234 5.328537 8.064410 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463841 7.038338 7.180087 7.919626 6.887130 8.596496 7.207097 6.762760 7.398446 6.963494 7.280113 4.836301 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692978 7.353385 4.060119 4.591698 6.731026 4.223502 2.183084 3.519104 4.713207 4.277444 2.784022 1.094014 4.756720 5.728255 6.036209 5.882088 6.990868 5.403996 7.913518 5.810955 5.102439 5.930194 5.235719 5.655460 3.835869 5.129470 3.645827 5.801254 2.537298 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855291 5.030363 5.480074 6.822007 2.928039 3.658964 6.502692 3.465140 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720084 5.306793 5.579122 6.185967 5.471099 6.859290 5.846092 5.583471 6.293252 6.047134 6.387339 3.220823 4.506192 2.641259 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044020 6.120387 11.121682 10.426436 4.005385 2.676880 7.758946 5.106593 3.978566 7.560042 8.683291 8.796381 6.121419 6.481266 10.118222 7.967550 10.213389 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851286 8.481095 5.395501 8.332808 8.791421 6.221415 10.207642 10.662015 10.715639 8.635037 8.011192 6.964389 0.000000 8.389595 6.832037 11.691113 10.674150 3.692456 2.750680 8.173341 5.268054 4.021000 7.741344 9.327386 9.377418 6.269337 6.966679 10.762787 8.863254 10.666516 3.947775 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643883 8.005598 8.424347 5.714325 8.329496 9.535268 6.120032 10.880721 11.420409 11.213462 9.650626 8.923566 7.901694 1.768414 0.000000 7.230854 5.131325 10.119847 9.225601 2.434505 3.313930 6.642233 4.084419 4.363127 6.407773 7.966491 7.850561 4.876126 5.365369 9.458029 7.524518 9.142273 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134451 4.668831 7.058813 7.932920 4.747101 9.697528 10.037779 9.921036 8.251162 7.747012 6.511484 1.789067 1.774683 0.000000 4.417111 6.250742 8.723195 7.089993 3.844025 4.607545 5.662005 3.022416 3.833279 4.362782 6.185410 6.667834 3.922143 5.392891 7.175142 6.508713 7.518684 3.066143 3.033816 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994372 4.520769 7.437234 4.052908 7.142220 8.174788 7.218746 7.597569 6.373254 6.135849 6.305476 5.798425 5.471132 0.000000 5.368602 7.189148 9.731083 8.946922 6.150665 3.998346 7.169405 4.773802 2.745386 6.372148 6.450435 7.592083 6.043785 6.775412 7.199574 5.904307 8.829215 4.956758 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949187 7.074636 8.032464 6.786109 6.663767 8.020092 7.739438 6.812362 5.164705 5.662295 6.175989 6.600784 6.494546 4.301900 0.000000 4.324677 7.612862 8.581886 6.850068 6.093552 6.724049 6.311701 4.714859 5.644696 4.887402 6.198833 6.942010 5.228143 6.562254 6.691279 6.846305 7.442056 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373686 4.750802 7.894967 5.513044 6.486984 7.780861 6.489029 7.909337 6.558521 6.868285 8.637673 8.240220 7.880301 2.471967 4.963366 0.000000 5.295460 8.407012 9.607109 8.760089 7.764653 6.329412 7.697384 5.996366 4.977017 6.746080 6.466421 7.837771 6.967995 7.744418 6.718760 6.278830 8.766720 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081226 7.226789 8.462475 7.752532 5.956531 7.619750 7.064151 7.162626 5.395539 6.454272 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791731 8.592288 9.039696 7.753908 7.744670 7.399221 7.311106 5.974517 6.082193 6.093830 6.340038 7.528474 6.630298 7.652288 6.447168 6.739286 8.094511 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253617 6.201642 8.396137 7.230478 5.854412 7.491403 6.399202 7.704747 6.105153 7.015363 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597643 5.028258 2.267295 0.000000 5.388949 3.982743 8.327571 7.102752 0.000000 7.142254 6.804393 11.075425 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734969 0.000000 3.199213 3.258696 6.742782 5.592443 2.275909 4.577169 3.290582 0.000000 6.431038 6.948470 10.674019 9.661682 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293841 4.473808 3.037354 4.290468 7.110016 1.460853 2.571362 6.691826 0.000000 1.897130 3.940026 3.309002 3.276948 6.362404 8.193771 2.419780 4.298645 7.631881 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697582 1.458099 4.434686 8.336699 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405988 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758655 4.116505 3.715159 6.739995 1.382108 2.569830 6.688955 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505779 7.818467 9.449824 3.735911 5.692532 8.750978 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357388 4.709824 6.351999 7.606896 3.191687 4.352911 7.128446 3.663746 1.537148 2.560012 4.179797 3.469868 2.515956 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062045 2.501803 5.631325 9.645190 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544177 3.891553 7.984827 6.810813 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495057 7.041084 5.535114 6.880628 0.000000 5.252072 5.022020 9.098609 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403792 6.744859 3.769562 4.738045 7.733189 6.091390 8.022446 1.486745 0.000000 5.220731 5.959456 9.487289 8.381733 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519617 7.166642 4.535732 5.556002 7.670856 6.184225 8.420212 2.675332 1.440424 0.000000 6.543699 5.723898 10.210005 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546442 7.840250 4.903176 5.682842 8.908092 7.057887 9.179959 2.525234 1.374049 2.216952 0.000000 4.469156 6.311523 9.013506 7.817073 4.538434 3.579911 6.077766 3.295540 2.404764 5.024876 5.970050 6.819932 4.573600 5.682764 6.915023 5.832704 7.938922 3.398001 2.650951 1.480003 3.675092 0.000000 7.552812 5.876730 10.772845 9.878511 3.135404 2.412267 7.300118 4.473483 3.634802 6.958478 8.373322 8.444186 5.492171 6.066793 9.817872 7.837903 9.786676 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673362 7.189800 4.522816 4.597104 5.801264 3.273793 3.562717 4.528585 5.889672 6.618232 4.281287 5.612048 6.763166 6.112930 7.522813 3.532609 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733824 6.992738 9.268105 8.283520 5.790964 4.267863 6.685659 4.300943 2.945820 5.724523 6.058867 7.168466 5.509291 6.412562 6.787593 5.769310 8.296373 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081798 7.234607 8.599113 7.063114 5.752782 5.886602 6.173286 4.258705 4.729149 4.826864 5.902894 6.780893 5.011706 6.280257 6.482455 6.322113 7.485408 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685868 7.717203 9.193781 8.168437 6.792047 5.634491 7.006103 5.087367 4.285789 5.958341 6.067703 7.314284 6.089845 7.000489 6.504163 5.987528 8.257424 5.607045 5.009210 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369364 7.829830 8.863297 7.574275 6.778522 6.324325 6.768406 5.071960 5.023386 5.548290 5.990969 7.128091 5.873136 6.942145 6.346559 6.261146 7.861098 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653509 6.685444 5.665859 3.177958 4.520975 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174510 3.797604 5.620631 2.071269 2.577692 2.814805 3.837848 2.715354 4.876056 2.893595 3.491154 3.759561 4.233592 4.349198 0.000000 2.442739 4.161076 4.574155 2.682731 4.770202 7.807770 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318430 4.441124 5.625336 6.039664 6.901556 5.555597 7.639079 4.804058 6.313786 4.933249 6.407359 5.771259 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460513 8.958192 2.078015 4.927952 8.714880 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074630 7.113356 7.621573 8.082100 7.425747 8.555027 7.381457 7.736828 7.650230 7.989327 7.948570 4.878907 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223537 6.100997 5.234071 5.023216 2.564144 4.019629 4.952569 5.059550 5.106432 5.476277 4.655585 6.202723 5.440664 6.807190 6.475406 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313542 4.533036 5.945066 8.499793 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761139 7.502702 8.922284 6.634896 9.941356 6.578340 6.298297 6.188270 5.886680 5.827609 5.268946 5.001356 4.040965 6.660081 0.000000 3.774482 5.659901 2.824186 3.861210 8.500949 10.185566 4.191199 6.458029 9.561729 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781965 8.507210 8.517984 9.616745 7.854036 10.436522 7.780029 7.699072 7.553811 7.466765 7.392143 5.984201 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915147 8.082508 9.973135 3.897945 6.003210 9.234997 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366662 8.144939 8.087541 9.391358 7.238199 10.320406 6.875785 7.196479 6.457757 6.793968 6.411890 5.570066 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128436 4.179315 5.053665 7.203828 8.473527 3.778236 5.328551 8.064441 4.521231 2.167101 2.858639 5.048274 4.087727 2.729771 1.096631 4.038302 6.463868 7.038370 7.180109 7.919673 6.887133 8.596553 7.207068 6.762781 7.398403 6.963500 7.280088 4.836309 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581531 5.223766 5.457534 6.693006 7.353435 4.060120 4.591711 6.731062 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728281 6.036242 5.882113 6.990916 5.403998 7.913576 5.810921 5.102461 5.930143 5.235722 5.655425 3.835879 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849527 4.855286 5.030365 5.480109 6.822047 2.928040 3.658979 6.502719 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720113 5.306825 5.579142 6.186011 5.471102 6.859343 5.846068 5.583489 6.293218 6.047138 6.387319 3.220828 4.506195 2.641256 4.609488 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044032 6.120383 11.121691 10.426428 4.005372 2.676886 7.758942 5.106581 3.978569 7.560033 8.683318 8.796391 6.121401 6.481259 10.118254 7.967597 10.213391 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395493 8.332789 8.791436 6.221382 10.207683 10.662052 10.715660 8.635089 8.011248 6.964434 0.000000 8.389615 6.832066 11.691136 10.674156 3.692467 2.750671 8.173358 5.268063 4.020995 7.741352 9.327421 9.377444 6.269345 6.966700 10.762822 8.863306 10.666534 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252443 6.690386 7.643891 8.005597 8.424351 5.714333 8.329493 9.535302 6.120029 10.880761 11.420449 11.213487 9.650684 8.923621 7.901749 1.768414 0.000000 7.230873 5.131359 10.119870 9.225600 2.434497 3.313930 6.642246 4.084421 4.363127 6.407774 7.966529 7.850588 4.876123 5.365388 9.458067 7.524580 9.142288 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780874 8.134456 4.668836 7.058799 7.932957 4.747077 9.697573 10.037825 9.921061 8.251231 7.747078 6.511550 1.789067 1.774684 0.000000 4.417064 6.250720 8.723156 7.089961 3.844016 4.607551 5.661974 3.022394 3.833287 4.362750 6.185366 6.667796 3.922123 5.392867 7.175093 6.508673 7.518648 3.066131 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994346 4.520740 7.437198 4.052905 7.142170 8.174741 7.218696 7.597530 6.373211 6.135816 6.305472 5.798440 5.471123 0.000000 5.368666 7.189160 9.731139 8.946988 6.150678 3.998339 7.169448 4.773828 2.745374 6.372196 6.450495 7.592134 6.043816 6.775438 7.199645 5.904357 8.829275 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949218 7.074688 8.032509 6.786138 6.663843 8.020161 7.739512 6.812410 5.164759 5.662334 6.175990 6.600778 6.494557 4.301900 0.000000 4.324625 7.612843 8.581847 6.850053 6.093552 6.724052 6.311680 4.714853 5.644699 4.887387 6.198778 6.941973 5.228142 6.562238 6.691212 6.846244 7.442026 5.266349 5.314085 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373674 4.750800 7.894928 5.513065 6.486906 7.780794 6.488967 7.909275 6.558450 6.868236 8.637669 8.240232 7.880297 2.471966 4.963365 0.000000 5.295523 8.407022 9.607169 8.760172 7.764668 6.329406 7.697431 5.996393 4.977009 6.746137 6.466471 7.837821 6.968033 7.744445 6.718823 6.278854 8.766787 6.556695 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081256 7.226859 8.462515 7.752575 5.956592 7.619806 7.064228 7.162646 5.395556 6.454286 8.551800 8.830818 8.630211 4.964877 2.481110 4.302582 0.000000 4.791742 8.592285 9.039710 7.753956 7.744680 7.399219 7.311125 5.974532 6.082190 6.093862 6.340031 7.528484 6.630323 7.652297 6.447158 6.739255 8.094536 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253629 6.201692 8.396137 7.230518 5.854388 7.491389 6.399210 7.704712 6.105107 7.015336 9.563237 9.499364 9.193084 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388950 3.982718 8.327567 7.102762 0.000000 7.142233 6.804388 11.075407 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772609 7.734959 0.000000 3.199207 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431018 6.948471 10.674003 9.661666 4.625240 1.404520 7.481186 4.340922 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571360 6.691816 0.000000 1.897130 3.940027 3.309006 3.276946 6.362393 8.193742 2.419779 4.298636 7.631857 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697563 1.458099 4.434681 8.336683 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772225 1.561893 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715146 6.739990 1.382108 2.569829 6.688952 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818459 9.449791 3.735911 5.692524 8.750949 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733982 4.357392 4.709822 6.351973 7.606857 3.191686 4.352900 7.128418 3.663744 1.537148 2.560012 4.179794 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062030 2.501803 5.631320 9.645174 3.259794 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544172 3.891542 7.984821 6.810815 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627480 5.682825 2.443544 3.495050 7.041073 5.535091 6.880624 0.000000 5.252061 5.022014 9.098599 8.000444 2.379786 2.218736 5.666351 2.420078 2.275991 4.966741 6.403774 6.744847 3.769561 4.738040 7.733170 6.091363 8.022437 1.486745 0.000000 5.220716 5.959457 9.487278 8.381720 3.720823 2.171061 6.267813 3.112663 1.317485 5.405233 6.519600 7.166630 4.535728 5.555999 7.670837 6.184205 8.420200 2.675331 1.440424 0.000000 6.543683 5.723889 10.209990 9.227130 2.964081 1.344400 6.762608 3.643949 2.248747 6.214947 7.546416 7.840234 4.903178 5.682835 8.908064 7.057848 9.179948 2.525235 1.374048 2.216952 0.000000 4.469142 6.311528 9.013496 7.817053 4.538430 3.579912 6.077757 3.295532 2.404765 5.024861 5.970041 6.819922 4.573590 5.682761 6.915012 5.832701 7.938908 3.397997 2.650950 1.480003 3.675091 0.000000 7.552796 5.876713 10.772829 9.878511 3.135407 2.412268 7.300111 4.473483 3.634803 6.958478 8.373292 8.444167 5.492174 6.066784 9.817840 7.837856 9.786665 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131795 6.451565 8.673377 7.189803 4.522816 4.597102 5.801274 3.273798 3.562714 4.528590 5.889694 6.618247 4.281288 5.612057 6.763191 6.112956 7.522824 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733782 6.992733 9.268069 8.283471 5.790954 4.267867 6.685629 4.300923 2.945827 5.724486 6.058832 7.168433 5.509267 6.412545 6.787552 5.769287 8.296333 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081819 7.234619 8.599128 7.063107 5.752779 5.886601 6.173290 4.258704 4.729147 4.826861 5.902922 6.780908 5.011699 6.280262 6.482489 6.322151 7.485416 4.779624 4.618601 3.785499 5.822765 2.426206 7.201539 1.394558 2.793004 0.000000 4.685826 7.717199 9.193744 8.168379 6.792036 5.634495 7.006071 5.087346 4.285794 5.958299 6.067674 7.314252 6.089817 7.000471 6.504128 5.987518 8.257380 5.607033 5.009206 3.777656 5.969533 2.426678 7.439678 2.794281 1.394350 2.418139 0.000000 4.369352 7.829834 8.863284 7.574237 6.778513 6.324326 6.768390 5.071947 5.023388 5.548263 5.990971 7.128081 5.873115 6.942137 6.346562 6.261167 7.861077 5.686774 5.348662 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708979 3.653520 6.685436 5.665846 3.177959 4.520971 3.488247 1.012986 4.038155 2.729838 3.870206 4.361981 2.101444 2.978355 5.174496 3.797596 5.620620 2.071269 2.577691 2.814801 3.837846 2.715348 4.876054 2.893604 3.491132 3.759564 4.233570 4.349187 0.000000 2.442738 4.161076 4.574155 2.682730 4.770219 7.807769 2.160940 3.325235 7.352924 1.087480 3.446193 3.056287 2.278106 2.956528 4.375691 4.591221 3.318430 4.441131 5.625338 6.039656 6.901560 5.555578 7.639089 4.804056 6.313743 4.933235 6.407306 5.771217 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460498 8.958172 2.078015 4.927947 8.714865 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074618 7.113342 7.621562 8.082080 7.425741 8.555002 7.381475 7.736802 7.650249 7.989303 7.948569 4.878903 4.024764 0.000000 3.850384 3.087931 6.180969 4.746267 2.436233 6.206811 2.763912 2.064012 6.164478 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234069 5.023219 2.564151 4.019634 4.952565 5.059561 5.106416 5.476295 4.655573 6.202695 5.440641 6.807155 6.475373 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477279 8.167946 9.313503 4.533036 5.945057 8.499760 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264465 7.761116 7.502680 8.922251 6.634885 9.941319 6.578369 6.298256 6.188313 5.886648 5.827621 5.268931 5.001357 4.040964 6.660081 0.000000 3.774482 5.659902 2.824195 3.861211 8.500937 10.185530 4.191199 6.458020 9.561700 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786638 2.970081 7.781951 8.507189 8.517964 9.616714 7.854026 10.436486 7.780054 7.699034 7.553846 7.466735 7.392150 5.984189 5.161349 3.016840 6.774013 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082508 9.973108 3.897946 6.003204 9.234971 3.939041 2.181423 2.864345 5.371653 5.100159 1.091261 3.476098 2.611984 7.366656 8.144925 8.087523 9.391337 7.238185 10.320384 6.875807 7.196433 6.457784 6.793922 6.411880 5.570052 4.089041 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179320 5.053664 7.203799 8.473485 3.778235 5.328539 8.064413 4.521230 2.167101 2.858638 5.048270 4.087725 2.729771 1.096631 4.038303 6.463844 7.038341 7.180089 7.919631 6.887130 8.596501 7.207095 6.762761 7.398442 6.963494 7.280111 4.836302 5.400484 2.499362 6.057359 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692981 7.353390 4.060119 4.591699 6.731030 4.223503 2.183084 3.519104 4.713208 4.277445 2.784023 1.094014 4.756720 5.728258 6.036213 5.882091 6.990872 5.403997 7.913523 5.810953 5.102440 5.930190 5.235719 5.655457 3.835870 5.129470 3.645827 5.801255 2.537298 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480078 6.822010 2.928039 3.658966 6.502694 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720087 5.306796 5.579124 6.185971 5.471099 6.859294 5.846091 5.583473 6.293250 6.047134 6.387337 3.220823 4.506193 2.641258 4.609484 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044021 6.120387 11.121684 10.426436 4.005384 2.676880 7.758946 5.106592 3.978566 7.560041 8.683294 8.796383 6.121418 6.481266 10.118225 7.967555 10.213390 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851286 8.481095 5.395501 8.332807 8.791423 6.221413 10.207646 10.662019 10.715641 8.635042 8.011198 6.964394 0.000000 8.389596 6.832039 11.691114 10.674150 3.692456 2.750680 8.173342 5.268054 4.021000 7.741344 9.327388 9.377420 6.269337 6.966681 10.762790 8.863259 10.666517 3.947775 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643883 8.005597 8.424347 5.714325 8.329495 9.535271 6.120032 10.880724 11.420412 11.213464 9.650631 8.923571 7.901699 1.768414 0.000000 7.230856 5.131327 10.119848 9.225601 2.434504 3.313930 6.642233 4.084420 4.363127 6.407773 7.966494 7.850563 4.876126 5.365371 9.458032 7.524523 9.142274 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668831 7.058812 7.932923 4.747099 9.697532 10.037783 9.921037 8.251167 7.747018 6.511489 1.789067 1.774683 0.000000 4.417107 6.250740 8.723192 7.089991 3.844024 4.607546 5.662003 3.022414 3.833280 4.362780 6.185407 6.667831 3.922141 5.392889 7.175138 6.508711 7.518682 3.066142 3.033816 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994370 4.520766 7.437231 4.052908 7.142216 8.174785 7.218742 7.597566 6.373251 6.135847 6.305476 5.798426 5.471131 0.000000 5.368607 7.189149 9.731087 8.946927 6.150666 3.998345 7.169408 4.773804 2.745385 6.372151 6.450439 7.592087 6.043787 6.775414 7.199580 5.904310 8.829219 4.956759 3.974888 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404426 3.949190 7.074639 8.032468 6.786111 6.663774 8.020098 7.739443 6.812366 5.164709 5.662298 6.175989 6.600784 6.494546 4.301900 0.000000 4.324672 7.612861 8.581883 6.850067 6.093552 6.724050 6.311699 4.714858 5.644696 4.887401 6.198829 6.942007 5.228143 6.562252 6.691274 6.846300 7.442054 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373685 4.750801 7.894963 5.513046 6.486977 7.780855 6.489023 7.909332 6.558516 6.868281 8.637673 8.240221 7.880301 2.471967 4.963366 0.000000 5.295464 8.407012 9.607114 8.760095 7.764654 6.329412 7.697387 5.996368 4.977017 6.746084 6.466424 7.837774 6.967998 7.744420 6.718765 6.278831 8.766725 6.556680 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081228 7.226794 8.462478 7.752535 5.956536 7.619754 7.064157 7.162628 5.395540 6.454273 8.551800 8.830822 8.630201 4.964877 2.481111 4.302582 0.000000 4.791732 8.592288 9.039697 7.753911 7.744670 7.399220 7.311107 5.974518 6.082192 6.093833 6.340037 7.528475 6.630300 7.652288 6.447167 6.739283 8.094512 6.678887 6.417582 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253618 6.201645 8.396137 7.230481 5.854410 7.491401 6.399202 7.704744 6.105149 7.015360 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726362 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309829 0.000000 4.638646 5.243727 0.000000 3.597643 5.028258 2.267295 0.000000 5.388949 3.982741 8.327571 7.102753 0.000000 7.142252 6.804392 11.075423 10.126936 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199212 3.258696 6.742781 5.592443 2.275910 4.577169 3.290582 0.000000 6.431037 6.948469 10.674018 9.661681 4.625239 1.404520 7.481194 4.340925 0.000000 1.851564 3.293842 4.473808 3.037354 4.290469 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940026 3.309002 3.276948 6.362403 8.193768 2.419780 4.298644 7.631878 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.131001 8.697580 1.458099 4.434686 8.336697 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405988 2.781076 5.944650 2.111065 1.433586 5.772227 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758655 4.116505 3.715158 6.739994 1.382108 2.569830 6.688954 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177052 3.505779 7.818467 9.449821 3.735911 5.692532 8.750975 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357388 4.709824 6.351996 7.606892 3.191687 4.352910 7.128442 3.663745 1.537148 2.560011 4.179797 3.469868 2.515957 0.000000 3.602786 4.516614 1.256072 1.258200 7.229203 10.062044 2.501803 5.631324 9.645189 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544176 3.891552 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627492 5.682832 2.443543 3.495056 7.041083 5.535111 6.880628 0.000000 5.252071 5.022019 9.098608 8.000449 2.379785 2.218736 5.666356 2.420079 2.275991 4.966744 6.403790 6.744858 3.769561 4.738044 7.733187 6.091387 8.022445 1.486745 0.000000 5.220730 5.959456 9.487288 8.381732 3.720824 2.171061 6.267820 3.112667 1.317485 5.405241 6.519615 7.166640 4.535731 5.556002 7.670854 6.184222 8.420211 2.675332 1.440424 0.000000 6.543698 5.723897 10.210004 9.227135 2.964078 1.344400 6.762614 3.643949 2.248746 6.214950 7.546440 7.840248 4.903177 5.682841 8.908090 7.057883 9.179958 2.525234 1.374049 2.216952 0.000000 4.469154 6.311523 9.013505 7.817071 4.538433 3.579911 6.077765 3.295539 2.404764 5.024875 5.970049 6.819930 4.573599 5.682763 6.915022 5.832703 7.938920 3.398000 2.650950 1.480003 3.675092 0.000000 7.552811 5.876728 10.772844 9.878512 3.135404 2.412267 7.300118 4.473483 3.634803 6.958478 8.373319 8.444184 5.492171 6.066792 9.817869 7.837899 9.786675 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131777 6.451553 8.673363 7.189801 4.522816 4.597104 5.801265 3.273794 3.562717 4.528586 5.889674 6.618233 4.281288 5.612048 6.763168 6.112931 7.522814 3.532609 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733820 6.992736 9.268101 8.283516 5.790963 4.267864 6.685656 4.300940 2.945821 5.724520 6.058862 7.168462 5.509289 6.412560 6.787588 5.769306 8.296369 4.593950 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081799 7.234608 8.599115 7.063114 5.752783 5.886602 6.173286 4.258705 4.729148 4.826864 5.902896 6.780895 5.011705 6.280257 6.482458 6.322115 7.485409 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685864 7.717201 9.193777 8.168432 6.792047 5.634491 7.006100 5.087364 4.285789 5.958337 6.067699 7.314280 6.089843 7.000486 6.504159 5.987525 8.257420 5.607044 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369362 7.829830 8.863295 7.574272 6.778522 6.324325 6.768405 5.071958 5.023386 5.548288 5.990969 7.128089 5.873135 6.942144 6.346559 6.261146 7.861096 5.686781 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708992 3.653510 6.685443 5.665858 3.177958 4.520974 3.488251 1.012986 4.038159 2.729847 3.870216 4.361988 2.101444 2.978351 5.174508 3.797603 5.620630 2.071269 2.577692 2.814804 3.837848 2.715353 4.876056 2.893596 3.491152 3.759560 4.233589 4.349197 0.000000 2.442739 4.161076 4.574155 2.682731 4.770204 7.807770 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318430 4.441124 5.625337 6.039664 6.901556 5.555596 7.639080 4.804059 6.313782 4.933249 6.407355 5.771256 3.571744 0.000000 3.664896 2.970978 2.505408 3.245171 6.460511 8.958190 2.078015 4.927952 8.714878 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074629 7.113355 7.621572 8.082098 7.425745 8.555024 7.381459 7.736824 7.650232 7.989323 7.948569 4.878906 4.024763 0.000000 3.850384 3.087931 6.180967 4.746263 2.436220 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023216 2.564145 4.019630 4.952568 5.059551 5.106431 5.476278 4.655585 6.202720 5.440663 6.807187 6.475404 2.945743 2.511765 4.744188 0.000000 3.010241 6.055930 4.250993 4.477282 8.167955 9.313539 4.533036 5.945065 8.499790 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264477 7.761137 7.502700 8.922281 6.634894 9.941353 6.578342 6.298292 6.188273 5.886676 5.827609 5.268945 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824187 3.861210 8.500948 10.185562 4.191199 6.458028 9.561726 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781964 8.507208 8.517982 9.616742 7.854034 10.436519 7.780031 7.699067 7.553814 7.466761 7.392143 5.984199 5.161347 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915146 8.082508 9.973133 3.897945 6.003210 9.234994 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611984 7.366661 8.144937 8.087539 9.391357 7.238197 10.320404 6.875787 7.196475 6.457760 6.793963 6.411889 5.570065 4.089039 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128436 4.179316 5.053665 7.203825 8.473523 3.778236 5.328549 8.064438 4.521231 2.167101 2.858638 5.048273 4.087727 2.729771 1.096631 4.038302 6.463866 7.038366 7.180106 7.919669 6.887131 8.596549 7.207069 6.762777 7.398406 6.963497 7.280088 4.836308 5.400485 2.499363 6.057361 3.005474 2.549831 3.757162 0.000000 2.964073 4.581531 5.223767 5.457533 6.693004 7.353431 4.060120 4.591710 6.731058 4.223503 2.183084 3.519104 4.713210 4.277445 2.784024 1.094014 4.756720 5.728278 6.036239 5.882110 6.990912 5.403997 7.913571 5.810923 5.102457 5.930146 5.235719 5.655426 3.835878 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037183 2.849527 4.855287 5.030365 5.480106 6.822043 2.928040 3.658977 6.502716 3.465142 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720110 5.306821 5.579139 6.186007 5.471100 6.859339 5.846069 5.583485 6.293220 6.047135 6.387319 3.220828 4.506194 2.641257 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044032 6.120383 11.121690 10.426429 4.005373 2.676885 7.758942 5.106583 3.978569 7.560034 8.683316 8.796391 6.121403 6.481260 10.118252 7.967593 10.213391 4.007654 3.337703 4.238830 2.131388 5.692589 1.094062 6.542039 6.479173 7.903457 7.851285 8.481093 5.395494 8.332791 8.791435 6.221384 10.207681 10.662049 10.715659 8.635085 8.011244 6.964430 0.000000 8.389613 6.832064 11.691134 10.674156 3.692466 2.750672 8.173357 5.268062 4.020995 7.741351 9.327418 9.377442 6.269344 6.966698 10.762820 8.863302 10.666533 3.947784 3.297256 4.235477 2.129223 5.667162 1.095091 6.252443 6.690386 7.643891 8.005597 8.424350 5.714333 8.329494 9.535299 6.120029 10.880758 11.420446 11.213485 9.650679 8.923617 7.901744 1.768414 0.000000 7.230871 5.131356 10.119868 9.225600 2.434497 3.313930 6.642245 4.084421 4.363127 6.407774 7.966526 7.850585 4.876124 5.365386 9.458064 7.524575 9.142286 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511811 7.319101 7.780873 8.134455 4.668836 7.058800 7.932954 4.747079 9.697570 10.037821 9.921059 8.251225 7.747073 6.511544 1.789067 1.774684 0.000000 4.417068 6.250722 8.723160 7.089965 3.844018 4.607551 5.661978 3.022396 3.833286 4.362753 6.185370 6.667800 3.922126 5.392869 7.175097 6.508676 7.518652 3.066132 3.033812 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994348 4.520744 7.437202 4.052907 7.142174 8.174745 7.218701 7.597533 6.373214 6.135818 6.305473 5.798439 5.471124 0.000000 5.368660 7.189157 9.731133 8.946982 6.150677 3.998339 7.169443 4.773825 2.745375 6.372192 6.450489 7.592129 6.043813 6.775435 7.199638 5.904350 8.829269 4.956771 3.974893 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949215 7.074684 8.032503 6.786135 6.663836 8.020153 7.739505 6.812403 5.164753 5.662328 6.175990 6.600778 6.494556 4.301900 0.000000 4.324629 7.612845 8.581851 6.850055 6.093553 6.724052 6.311682 4.714853 5.644699 4.887389 6.198782 6.941977 5.228143 6.562240 6.691218 6.846248 7.442030 5.266350 5.314085 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373675 4.750802 7.894931 5.513065 6.486912 7.780799 6.488972 7.909279 6.558454 6.868239 8.637670 8.240231 7.880297 2.471966 4.963365 0.000000 5.295517 8.407020 9.607163 8.760164 7.764666 6.329407 7.697426 5.996390 4.977009 6.746132 6.466465 7.837816 6.968029 7.744442 6.718816 6.278849 8.766780 6.556693 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081252 7.226854 8.462509 7.752571 5.956585 7.619799 7.064221 7.162642 5.395552 6.454282 8.551800 8.830819 8.630210 4.964877 2.481110 4.302582 0.000000 4.791741 8.592285 9.039709 7.753952 7.744679 7.399219 7.311124 5.974530 6.082190 6.093860 6.340031 7.528482 6.630321 7.652296 6.447158 6.739256 8.094534 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253627 6.201689 8.396136 7.230515 5.854389 7.491389 6.399209 7.704713 6.105108 7.015337 9.563238 9.499364 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243724 0.000000 3.597638 5.028259 2.267295 0.000000 5.388950 3.982712 8.327567 7.102765 0.000000 7.142230 6.804384 11.075402 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734956 0.000000 3.199206 3.258696 6.742776 5.592440 2.275910 4.577166 3.290578 0.000000 6.431014 6.948469 10.673999 9.661665 4.625241 1.404520 7.481183 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290476 7.110008 1.460853 2.571359 6.691815 0.000000 1.897130 3.940028 3.309006 3.276945 6.362390 8.193735 2.419779 4.298634 7.631850 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130992 8.697558 1.458099 4.434680 8.336678 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781078 5.944650 2.111065 1.433586 5.772224 1.561894 3.779811 3.463975 0.000000 3.304530 1.214220 4.758654 4.116506 3.715143 6.739987 1.382108 2.569829 6.688949 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818457 9.449783 3.735911 5.692522 8.750942 3.948463 1.533089 2.600640 5.193117 4.756979 0.000000 2.806444 3.733981 4.357392 4.709822 6.351966 7.606845 3.191686 4.352896 7.128408 3.663744 1.537148 2.560012 4.179792 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229204 10.062026 2.501803 5.631320 9.645170 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891538 7.984820 6.810817 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627477 5.682822 2.443544 3.495048 7.041070 5.535085 6.880624 0.000000 5.252059 5.022010 9.098596 8.000444 2.379786 2.218736 5.666349 2.420077 2.275991 4.966741 6.403769 6.744844 3.769561 4.738037 7.733165 6.091355 8.022435 1.486745 0.000000 5.220713 5.959455 9.487275 8.381719 3.720823 2.171061 6.267811 3.112663 1.317485 5.405232 6.519595 7.166626 4.535727 5.555998 7.670832 6.184198 8.420198 2.675330 1.440424 0.000000 6.543680 5.723884 10.209986 9.227130 2.964082 1.344400 6.762605 3.643949 2.248747 6.214947 7.546409 7.840229 4.903178 5.682832 8.908057 7.057837 9.179945 2.525236 1.374048 2.216952 0.000000 4.469140 6.311527 9.013494 7.817051 4.538429 3.579912 6.077755 3.295531 2.404765 5.024860 5.970038 6.819920 4.573588 5.682760 6.915009 5.832697 7.938906 3.397996 2.650949 1.480003 3.675091 0.000000 7.552793 5.876707 10.772824 9.878512 3.135408 2.412268 7.300108 4.473483 3.634803 6.958478 8.373284 8.444161 5.492175 6.066780 9.817832 7.837843 9.786662 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131801 6.451568 8.673382 7.189808 4.522817 4.597101 5.801277 3.273799 3.562713 4.528594 5.889700 6.618252 4.281290 5.612060 6.763197 6.112960 7.522829 3.532612 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733773 6.992729 9.268060 8.283463 5.790952 4.267868 6.685622 4.300918 2.945828 5.724480 6.058823 7.168425 5.509262 6.412540 6.787542 5.769278 8.296324 4.593937 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081826 7.234622 8.599134 7.063112 5.752780 5.886601 6.173294 4.258704 4.729147 4.826864 5.902929 6.780914 5.011699 6.280265 6.482497 6.322158 7.485421 4.779624 4.618601 3.785499 5.822765 2.426206 7.201539 1.394558 2.793004 0.000000 4.685818 7.717196 9.193735 8.168370 6.792034 5.634496 7.006064 5.087341 4.285796 5.958292 6.067666 7.314245 6.089811 7.000466 6.504119 5.987513 8.257372 5.607030 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369351 7.829834 8.863283 7.574233 6.778512 6.324327 6.768388 5.071944 5.023388 5.548260 5.990972 7.128081 5.873112 6.942136 6.346563 6.261169 7.861075 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708976 3.653521 6.685434 5.665845 3.177959 4.520970 3.488246 1.012986 4.038153 2.729836 3.870203 4.361979 2.101444 2.978356 5.174493 3.797592 5.620619 2.071269 2.577691 2.814800 3.837845 2.715346 4.876054 2.893607 3.491127 3.759565 4.233565 4.349185 0.000000 2.442738 4.161076 4.574156 2.682731 4.770223 7.807770 2.160940 3.325235 7.352925 1.087480 3.446194 3.056288 2.278106 2.956528 4.375692 4.591220 3.318431 4.441133 5.625340 6.039656 6.901562 5.555577 7.639091 4.804060 6.313736 4.933236 6.407298 5.771213 3.571732 0.000000 3.664896 2.970978 2.505408 3.245172 6.460494 8.958164 2.078015 4.927945 8.714859 3.368519 2.188506 1.092690 4.011142 2.763951 3.128964 2.568132 2.177005 6.074614 7.113337 7.621558 8.082073 7.425738 8.554993 7.381479 7.736794 7.650254 7.989297 7.948569 4.878901 4.024764 0.000000 3.850384 3.087931 6.180970 4.746269 2.436236 6.206813 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234068 5.023221 2.564153 4.019635 4.952565 5.059564 5.106414 5.476298 4.655573 6.202690 5.440639 6.807148 6.475367 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167943 9.313494 4.533036 5.945055 8.499752 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264462 7.761111 7.502674 8.922243 6.634882 9.941310 6.578375 6.298246 6.188322 5.886640 5.827624 5.268928 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824195 3.861210 8.500934 10.185521 4.191199 6.458018 9.561692 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781948 8.507183 8.517959 9.616706 7.854023 10.436476 7.780060 7.699024 7.553854 7.466727 7.392152 5.984185 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082508 9.973102 3.897946 6.003203 9.234965 3.939041 2.181422 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366655 8.144921 8.087519 9.391333 7.238182 10.320379 6.875813 7.196423 6.457792 6.793912 6.411880 5.570049 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203791 8.473472 3.778234 5.328535 8.064402 4.521229 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463837 7.038332 7.180081 7.919618 6.887126 8.596486 7.207098 6.762752 7.398449 6.963489 7.280114 4.836298 5.400484 2.499362 6.057358 3.005474 2.549832 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692974 7.353377 4.060119 4.591695 6.731018 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728251 6.036203 5.882082 6.990860 5.403992 7.913509 5.810956 5.102431 5.930198 5.235714 5.655461 3.835866 5.129470 3.645827 5.801253 2.537298 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480069 6.821999 2.928039 3.658962 6.502685 3.465139 2.193253 2.753127 3.570380 2.769768 3.481866 1.092793 4.278680 4.720080 5.306787 5.579116 6.185960 5.471095 6.859281 5.846094 5.583465 6.293255 6.047129 6.387339 3.220820 4.506192 2.641258 4.609482 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044016 6.120380 11.121676 10.426434 4.005385 2.676880 7.758942 5.106592 3.978567 7.560040 8.683284 8.796375 6.121418 6.481262 10.118214 7.967540 10.213384 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395500 8.332808 8.791412 6.221417 10.207634 10.662006 10.715633 8.635025 8.011181 6.964378 0.000000 8.389594 6.832032 11.691111 10.674152 3.692457 2.750680 8.173340 5.268055 4.021000 7.741345 9.327382 9.377416 6.269338 6.966677 10.762784 8.863247 10.666516 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643883 8.005598 8.424347 5.714325 8.329499 9.535263 6.120035 10.880717 11.420404 11.213460 9.650617 8.923557 7.901686 1.768414 0.000000 7.230853 5.131321 10.119844 9.225602 2.434505 3.313930 6.642231 4.084420 4.363127 6.407774 7.966487 7.850558 4.876127 5.365367 9.458025 7.524512 9.142272 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950337 6.511803 7.319102 7.780865 8.134451 4.668831 7.058815 7.932915 4.747103 9.697524 10.037775 9.921033 8.251154 7.747005 6.511477 1.789067 1.774683 0.000000 4.417118 6.250745 8.723203 7.090002 3.844027 4.607545 5.662011 3.022419 3.833278 4.362789 6.185416 6.667840 3.922147 5.392896 7.175149 6.508717 7.518692 3.066146 3.033817 2.723573 4.229554 2.160701 5.450132 1.085069 3.408167 2.151644 3.879257 3.401971 2.994375 4.520776 7.437240 4.052911 7.142227 8.174795 7.218753 7.597573 6.373258 6.135852 6.305477 5.798426 5.471132 0.000000 5.368595 7.189142 9.731073 8.946915 6.150663 3.998347 7.169398 4.773798 2.745388 6.372142 6.450425 7.592074 6.043781 6.775406 7.199564 5.904295 8.829206 4.956756 3.974886 2.693358 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949183 7.074631 8.032455 6.786105 6.663757 8.020082 7.739428 6.812350 5.164693 5.662285 6.175988 6.600784 6.494545 4.301900 0.000000 4.324685 7.612866 8.581895 6.850077 6.093553 6.724049 6.311706 4.714860 5.644695 4.887408 6.198841 6.942018 5.228146 6.562258 6.691289 6.846311 7.442066 5.266353 5.314087 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373688 4.750807 7.894974 5.513045 6.486994 7.780870 6.489039 7.909345 6.558528 6.868290 8.637673 8.240221 7.880301 2.471967 4.963366 0.000000 5.295452 8.407008 9.607101 8.760082 7.764651 6.329413 7.697378 5.996362 4.977018 6.746074 6.466413 7.837763 6.967990 7.744413 6.718751 6.278822 8.766712 6.556677 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081222 7.226783 8.462468 7.752527 5.956522 7.619741 7.064142 7.162619 5.395531 6.454266 8.551799 8.830822 8.630199 4.964877 2.481111 4.302582 0.000000 4.791731 8.592289 9.039697 7.753907 7.744669 7.399221 7.311106 5.974515 6.082193 6.093829 6.340039 7.528475 6.630296 7.652288 6.447170 6.739287 8.094511 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253615 6.201640 8.396138 7.230475 5.854415 7.491405 6.399203 7.704749 6.105155 7.015364 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638646 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982742 8.327571 7.102753 0.000000 7.142253 6.804391 11.075423 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199212 3.258696 6.742781 5.592443 2.275910 4.577168 3.290582 0.000000 6.431037 6.948469 10.674018 9.661682 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293842 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940026 3.309002 3.276948 6.362404 8.193769 2.419780 4.298644 7.631879 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131001 8.697580 1.458099 4.434686 8.336697 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405989 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715158 6.739994 1.382108 2.569830 6.688954 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505779 7.818467 9.449822 3.735911 5.692532 8.750975 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357388 4.709824 6.351997 7.606892 3.191688 4.352910 7.128442 3.663746 1.537148 2.560012 4.179797 3.469868 2.515957 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062044 2.501804 5.631325 9.645189 3.259795 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544176 3.891552 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627492 5.682832 2.443543 3.495057 7.041084 5.535112 6.880628 0.000000 5.252072 5.022019 9.098608 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403791 6.744858 3.769562 4.738044 7.733188 6.091388 8.022445 1.486745 0.000000 5.220731 5.959455 9.487289 8.381733 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519615 7.166641 4.535732 5.556002 7.670855 6.184222 8.420212 2.675332 1.440424 0.000000 6.543698 5.723896 10.210004 9.227135 2.964078 1.344400 6.762614 3.643949 2.248746 6.214950 7.546440 7.840248 4.903176 5.682840 8.908090 7.057884 9.179958 2.525234 1.374049 2.216952 0.000000 4.469155 6.311523 9.013506 7.817074 4.538434 3.579911 6.077766 3.295539 2.404764 5.024876 5.970049 6.819931 4.573600 5.682764 6.915022 5.832703 7.938922 3.398001 2.650951 1.480003 3.675092 0.000000 7.552811 5.876728 10.772844 9.878511 3.135404 2.412267 7.300118 4.473483 3.634803 6.958478 8.373320 8.444184 5.492170 6.066792 9.817869 7.837900 9.786675 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131776 6.451552 8.673363 7.189802 4.522816 4.597104 5.801265 3.273793 3.562717 4.528586 5.889673 6.618233 4.281288 5.612048 6.763167 6.112930 7.522815 3.532609 3.253399 2.508116 4.449107 1.404131 5.814320 0.000000 4.733823 6.992737 9.268103 8.283519 5.790964 4.267863 6.685658 4.300942 2.945820 5.724523 6.058864 7.168464 5.509291 6.412561 6.787591 5.769307 8.296372 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081799 7.234607 8.599115 7.063116 5.752783 5.886602 6.173287 4.258705 4.729149 4.826865 5.902894 6.780894 5.011706 6.280257 6.482456 6.322113 7.485410 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685867 7.717202 9.193779 8.168436 6.792047 5.634491 7.006102 5.087366 4.285789 5.958341 6.067702 7.314283 6.089845 7.000488 6.504161 5.987526 8.257423 5.607044 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369364 7.829830 8.863297 7.574276 6.778522 6.324325 6.768406 5.071959 5.023386 5.548290 5.990969 7.128090 5.873136 6.942145 6.346559 6.261146 7.861099 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708993 3.653509 6.685444 5.665859 3.177958 4.520974 3.488251 1.012986 4.038159 2.729847 3.870216 4.361988 2.101445 2.978351 5.174509 3.797603 5.620630 2.071269 2.577692 2.814804 3.837848 2.715354 4.876056 2.893595 3.491154 3.759560 4.233591 4.349198 0.000000 2.442739 4.161076 4.574155 2.682731 4.770203 7.807771 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591222 3.318431 4.441124 5.625337 6.039665 6.901556 5.555598 7.639079 4.804059 6.313785 4.933251 6.407358 5.771259 3.571744 0.000000 3.664896 2.970978 2.505408 3.245171 6.460511 8.958189 2.078015 4.927952 8.714878 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074629 7.113355 7.621571 8.082098 7.425745 8.555024 7.381458 7.736826 7.650231 7.989325 7.948570 4.878906 4.024764 0.000000 3.850384 3.087931 6.180968 4.746263 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023217 2.564144 4.019630 4.952569 5.059551 5.106432 5.476277 4.655586 6.202722 5.440665 6.807189 6.475406 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250993 4.477283 8.167956 9.313540 4.533036 5.945066 8.499791 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264478 7.761137 7.502701 8.922282 6.634895 9.941354 6.578340 6.298295 6.188271 5.886678 5.827609 5.268945 5.001356 4.040965 6.660080 0.000000 3.774482 5.659901 2.824186 3.861210 8.500948 10.185563 4.191199 6.458028 9.561727 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781964 8.507208 8.517983 9.616743 7.854034 10.436519 7.780029 7.699069 7.553812 7.466763 7.392143 5.984200 5.161347 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915147 8.082508 9.973134 3.897945 6.003209 9.234995 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611984 7.366661 8.144938 8.087540 9.391357 7.238198 10.320404 6.875786 7.196477 6.457759 6.793967 6.411890 5.570065 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179315 5.053665 7.203827 8.473523 3.778237 5.328550 8.064438 4.521232 2.167101 2.858639 5.048274 4.087727 2.729771 1.096631 4.038302 6.463867 7.038367 7.180107 7.919669 6.887131 8.596550 7.207068 6.762778 7.398404 6.963498 7.280087 4.836308 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581532 5.223766 5.457534 6.693005 7.353431 4.060120 4.591710 6.731059 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728279 6.036240 5.882110 6.990913 5.403996 7.913572 5.810920 5.102458 5.930143 5.235719 5.655424 3.835878 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480107 6.822044 2.928041 3.658978 6.502716 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720112 5.306822 5.579139 6.186007 5.471100 6.859340 5.846068 5.583486 6.293218 6.047136 6.387318 3.220828 4.506195 2.641256 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044031 6.120381 11.121688 10.426427 4.005372 2.676886 7.758940 5.106581 3.978569 7.560032 8.683315 8.796389 6.121401 6.481257 10.118251 7.967592 10.213389 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395492 8.332789 8.791433 6.221382 10.207680 10.662048 10.715658 8.635085 8.011244 6.964429 0.000000 8.389614 6.832064 11.691135 10.674157 3.692468 2.750671 8.173358 5.268063 4.020995 7.741352 9.327419 9.377443 6.269345 6.966699 10.762821 8.863303 10.666534 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005597 8.424351 5.714333 8.329494 9.535299 6.120030 10.880759 11.420447 11.213486 9.650681 8.923618 7.901746 1.768414 0.000000 7.230872 5.131357 10.119868 9.225600 2.434497 3.313930 6.642245 4.084421 4.363127 6.407773 7.966527 7.850586 4.876123 5.365386 9.458065 7.524577 9.142287 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780874 8.134456 4.668837 7.058799 7.932955 4.747078 9.697571 10.037823 9.921060 8.251228 7.747075 6.511547 1.789067 1.774684 0.000000 4.417065 6.250721 8.723158 7.089964 3.844017 4.607551 5.661976 3.022395 3.833287 4.362752 6.185368 6.667798 3.922125 5.392868 7.175095 6.508674 7.518651 3.066131 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994346 4.520743 7.437200 4.052906 7.142171 8.174742 7.218698 7.597530 6.373211 6.135816 6.305472 5.798440 5.471124 0.000000 5.368664 7.189158 9.731136 8.946986 6.150678 3.998339 7.169446 4.773827 2.745374 6.372195 6.450492 7.592132 6.043815 6.775437 7.199642 5.904353 8.829272 4.956773 3.974893 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949217 7.074688 8.032506 6.786138 6.663839 8.020157 7.739509 6.812406 5.164755 5.662331 6.175990 6.600778 6.494557 4.301900 0.000000 4.324627 7.612844 8.581850 6.850056 6.093552 6.724052 6.311682 4.714853 5.644699 4.887389 6.198779 6.941975 5.228143 6.562239 6.691215 6.846245 7.442029 5.266350 5.314085 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373674 4.750802 7.894930 5.513066 6.486908 7.780796 6.488970 7.909276 6.558451 6.868237 8.637669 8.240233 7.880297 2.471967 4.963365 0.000000 5.295521 8.407021 9.607167 8.760170 7.764667 6.329406 7.697430 5.996392 4.977009 6.746135 6.466468 7.837819 6.968032 7.744444 6.718820 6.278851 8.766785 6.556694 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403385 1.085622 2.157133 5.081254 7.226858 8.462512 7.752574 5.956589 7.619803 7.064225 7.162643 5.395553 6.454284 8.551800 8.830819 8.630211 4.964877 2.481110 4.302582 0.000000 4.791742 8.592285 9.039711 7.753956 7.744680 7.399219 7.311126 5.974531 6.082190 6.093862 6.340031 7.528484 6.630323 7.652298 6.447158 6.739255 8.094537 6.678895 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253628 6.201692 8.396137 7.230518 5.854388 7.491389 6.399210 7.704712 6.105106 7.015336 9.563237 9.499364 9.193083 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597639 5.028259 2.267295 0.000000 5.388949 3.982717 8.327567 7.102763 0.000000 7.142233 6.804387 11.075406 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772609 7.734959 0.000000 3.199207 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431017 6.948470 10.674002 9.661667 4.625240 1.404520 7.481186 4.340922 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571360 6.691817 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193741 2.419779 4.298636 7.631855 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697562 1.458099 4.434681 8.336682 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772225 1.561893 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715146 6.739989 1.382108 2.569829 6.688951 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177057 3.505777 7.818459 9.449789 3.735911 5.692524 8.750947 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357392 4.709822 6.351972 7.606854 3.191686 4.352899 7.128415 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062029 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891541 7.984821 6.810816 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535090 6.880624 0.000000 5.252060 5.022012 9.098598 8.000445 2.379786 2.218736 5.666350 2.420078 2.275991 4.966741 6.403773 6.744846 3.769561 4.738039 7.733169 6.091361 8.022437 1.486745 0.000000 5.220716 5.959456 9.487277 8.381721 3.720823 2.171061 6.267813 3.112663 1.317485 5.405233 6.519598 7.166629 4.535728 5.555999 7.670835 6.184203 8.420200 2.675331 1.440424 0.000000 6.543683 5.723887 10.209989 9.227131 2.964081 1.344400 6.762607 3.643949 2.248747 6.214947 7.546415 7.840232 4.903178 5.682834 8.908062 7.057845 9.179947 2.525235 1.374048 2.216952 0.000000 4.469142 6.311527 9.013496 7.817054 4.538430 3.579912 6.077757 3.295532 2.404765 5.024862 5.970040 6.819922 4.573590 5.682761 6.915011 5.832699 7.938908 3.397997 2.650950 1.480003 3.675092 0.000000 7.552796 5.876711 10.772828 9.878511 3.135407 2.412268 7.300110 4.473483 3.634803 6.958478 8.373290 8.444165 5.492174 6.066783 9.817838 7.837853 9.786664 3.235515 2.631024 3.696266 1.486243 5.137488 0.000000 4.131795 6.451565 8.673378 7.189804 4.522817 4.597102 5.801274 3.273798 3.562714 4.528591 5.889694 6.618248 4.281289 5.612057 6.763191 6.112956 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733781 6.992732 9.268068 8.283472 5.790954 4.267867 6.685629 4.300923 2.945827 5.724487 6.058830 7.168432 5.509267 6.412545 6.787551 5.769285 8.296332 4.593940 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081820 7.234619 8.599130 7.063109 5.752780 5.886601 6.173291 4.258704 4.729147 4.826863 5.902922 6.780909 5.011699 6.280263 6.482489 6.322150 7.485417 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685826 7.717198 9.193743 8.168380 6.792036 5.634495 7.006071 5.087346 4.285794 5.958300 6.067673 7.314252 6.089817 7.000471 6.504127 5.987517 8.257380 5.607033 5.009206 3.777656 5.969533 2.426678 7.439678 2.794281 1.394350 2.418139 0.000000 4.369352 7.829834 8.863285 7.574238 6.778514 6.324326 6.768390 5.071947 5.023388 5.548264 5.990971 7.128082 5.873116 6.942137 6.346562 6.261166 7.861077 5.686774 5.348663 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708978 3.653520 6.685436 5.665846 3.177959 4.520971 3.488247 1.012986 4.038155 2.729838 3.870205 4.361981 2.101444 2.978355 5.174495 3.797595 5.620620 2.071269 2.577691 2.814801 3.837846 2.715348 4.876054 2.893604 3.491132 3.759563 4.233570 4.349187 0.000000 2.442738 4.161076 4.574155 2.682731 4.770220 7.807769 2.160940 3.325235 7.352925 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441132 5.625339 6.039657 6.901560 5.555579 7.639089 4.804058 6.313743 4.933236 6.407307 5.771218 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958170 2.078015 4.927946 8.714863 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074617 7.113341 7.621561 8.082078 7.425740 8.554999 7.381475 7.736801 7.650250 7.989302 7.948569 4.878902 4.024764 0.000000 3.850384 3.087931 6.180970 4.746268 2.436233 6.206811 2.763912 2.064012 6.164479 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234068 5.023220 2.564152 4.019634 4.952566 5.059562 5.106417 5.476295 4.655574 6.202696 5.440642 6.807155 6.475373 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167945 9.313501 4.533036 5.945056 8.499758 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761115 7.502679 8.922249 6.634884 9.941317 6.578369 6.298254 6.188313 5.886647 5.827621 5.268930 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824195 3.861211 8.500936 10.185528 4.191199 6.458020 9.561698 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781951 8.507187 8.517963 9.616712 7.854025 10.436483 7.780054 7.699032 7.553846 7.466733 7.392150 5.984188 5.161349 3.016840 6.774013 1.774276 0.000000 2.938696 5.908079 2.982555 2.915144 8.082508 9.973107 3.897946 6.003204 9.234970 3.939041 2.181423 2.864345 5.371653 5.100159 1.091261 3.476098 2.611984 7.366656 8.144924 8.087522 9.391336 7.238184 10.320383 6.875808 7.196432 6.457785 6.793921 6.411881 5.570052 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179320 5.053664 7.203797 8.473482 3.778235 5.328538 8.064409 4.521230 2.167101 2.858638 5.048270 4.087724 2.729771 1.096631 4.038303 6.463842 7.038338 7.180087 7.919627 6.887128 8.596497 7.207094 6.762759 7.398442 6.963492 7.280110 4.836301 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692979 7.353386 4.060119 4.591698 6.731026 4.223502 2.183084 3.519104 4.713207 4.277445 2.784023 1.094014 4.756720 5.728256 6.036210 5.882088 6.990869 5.403994 7.913520 5.810951 5.102438 5.930189 5.235717 5.655456 3.835869 5.129470 3.645827 5.801254 2.537298 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480076 6.822007 2.928039 3.658965 6.502692 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720085 5.306794 5.579121 6.185968 5.471097 6.859291 5.846090 5.583471 6.293249 6.047132 6.387337 3.220822 4.506192 2.641258 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044020 6.120384 11.121681 10.426435 4.005384 2.676881 7.758944 5.106592 3.978567 7.560040 8.683291 8.796380 6.121417 6.481264 10.118222 7.967551 10.213387 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395501 8.332807 8.791419 6.221413 10.207643 10.662015 10.715639 8.635038 8.011194 6.964390 0.000000 8.389596 6.832037 11.691114 10.674151 3.692457 2.750679 8.173342 5.268055 4.021000 7.741345 9.327387 9.377419 6.269338 6.966680 10.762789 8.863256 10.666517 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714326 8.329496 9.535269 6.120032 10.880723 11.420410 11.213463 9.650628 8.923568 7.901696 1.768414 0.000000 7.230855 5.131326 10.119847 9.225601 2.434504 3.313930 6.642233 4.084420 4.363127 6.407773 7.966492 7.850562 4.876126 5.365370 9.458030 7.524521 9.142273 2.860966 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668832 7.058812 7.932921 4.747099 9.697530 10.037781 9.921037 8.251165 7.747015 6.511487 1.789067 1.774683 0.000000 4.417108 6.250740 8.723194 7.089993 3.844025 4.607546 5.662004 3.022414 3.833280 4.362781 6.185407 6.667832 3.922142 5.392890 7.175138 6.508710 7.518683 3.066143 3.033816 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994370 4.520768 7.437232 4.052909 7.142217 8.174785 7.218743 7.597566 6.373250 6.135846 6.305476 5.798427 5.471131 0.000000 5.368607 7.189148 9.731085 8.946927 6.150666 3.998345 7.169407 4.773804 2.745385 6.372151 6.450437 7.592085 6.043787 6.775413 7.199578 5.904308 8.829218 4.956759 3.974888 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404426 3.949189 7.074640 8.032466 6.786111 6.663771 8.020095 7.739442 6.812363 5.164706 5.662296 6.175989 6.600784 6.494546 4.301900 0.000000 4.324674 7.612861 8.581885 6.850070 6.093552 6.724050 6.311700 4.714858 5.644696 4.887402 6.198830 6.942008 5.228144 6.562253 6.691275 6.846300 7.442056 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373685 4.750803 7.894965 5.513047 6.486979 7.780856 6.489025 7.909333 6.558515 6.868281 8.637673 8.240222 7.880301 2.471967 4.963366 0.000000 5.295464 8.407012 9.607113 8.760096 7.764654 6.329412 7.697387 5.996367 4.977017 6.746084 6.466423 7.837774 6.967998 7.744419 6.718763 6.278829 8.766724 6.556680 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157132 5.081228 7.226795 8.462477 7.752535 5.956534 7.619752 7.064156 7.162626 5.395538 6.454271 8.551800 8.830822 8.630201 4.964877 2.481111 4.302582 0.000000 4.791732 8.592288 9.039698 7.753912 7.744671 7.399221 7.311108 5.974518 6.082192 6.093834 6.340037 7.528475 6.630300 7.652289 6.447167 6.739283 8.094514 6.678887 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253617 6.201646 8.396137 7.230481 5.854410 7.491402 6.399203 7.704743 6.105148 7.015360 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8774,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243728 0.000000 3.597645 5.028257 2.267295 0.000000 5.388949 3.982750 8.327573 7.102749 0.000000 7.142257 6.804396 11.075430 10.126938 4.248997 0.000000 2.634602 2.377793 3.561928 2.762412 4.772613 7.734971 0.000000 3.199214 3.258696 6.742782 5.592443 2.275909 4.577169 3.290583 0.000000 6.431041 6.948473 10.674023 9.661684 4.625239 1.404520 7.481198 4.340926 0.000000 1.851564 3.293841 4.473807 3.037353 4.290467 7.110017 1.460853 2.571363 6.691828 0.000000 1.897130 3.940026 3.309001 3.276949 6.362407 8.193778 2.419780 4.298646 7.631886 2.744691 0.000000 2.766846 3.215560 2.382164 2.402594 6.131004 8.697587 1.458099 4.434687 8.336703 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405987 2.781076 5.944650 2.111065 1.433585 5.772228 1.561894 3.779813 3.463976 0.000000 3.304527 1.214221 4.758656 4.116504 3.715163 6.739997 1.382108 2.569830 6.688957 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177050 3.505781 7.818469 9.449831 3.735911 5.692534 8.750984 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357387 4.709825 6.352005 7.606906 3.191688 4.352914 7.128454 3.663746 1.537148 2.560012 4.179798 3.469868 2.515956 0.000000 3.602787 4.516615 1.256072 1.258200 7.229203 10.062048 2.501803 5.631325 9.645193 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544177 3.891557 7.984829 6.810812 1.235257 3.643650 4.453912 1.363587 3.730521 3.818779 5.627496 5.682835 2.443543 3.495060 7.041087 5.535119 6.880629 0.000000 5.252074 5.022024 9.098612 8.000449 2.379785 2.218736 5.666359 2.420079 2.275991 4.966744 6.403797 6.744862 3.769562 4.738047 7.733193 6.091397 8.022447 1.486745 0.000000 5.220733 5.959459 9.487292 8.381734 3.720824 2.171061 6.267823 3.112668 1.317485 5.405243 6.519621 7.166645 4.535733 5.556004 7.670861 6.184232 8.420215 2.675332 1.440424 0.000000 6.543701 5.723902 10.210009 9.227135 2.964078 1.344400 6.762617 3.643949 2.248746 6.214950 7.546448 7.840254 4.903176 5.682844 8.908098 7.057896 9.179962 2.525234 1.374049 2.216952 0.000000 4.469158 6.311525 9.013509 7.817075 4.538434 3.579911 6.077769 3.295542 2.404764 5.024878 5.970054 6.819934 4.573602 5.682766 6.915026 5.832709 7.938924 3.398001 2.650951 1.480003 3.675092 0.000000 7.552814 5.876735 10.772850 9.878511 3.135404 2.412267 7.300121 4.473482 3.634802 6.958478 8.373328 8.444190 5.492170 6.066796 9.817878 7.837914 9.786678 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131769 6.451549 8.673356 7.189795 4.522814 4.597105 5.801261 3.273792 3.562718 4.528581 5.889667 6.618227 4.281285 5.612045 6.763160 6.112926 7.522808 3.532607 3.253398 2.508116 4.449106 1.404131 5.814319 0.000000 4.733833 6.992743 9.268114 8.283530 5.790966 4.267862 6.685667 4.300948 2.945818 5.724531 6.058877 7.168475 5.509297 6.412568 6.787604 5.769320 8.296382 4.593954 3.789049 2.495667 4.639917 1.403886 6.107633 2.423328 0.000000 4.081792 7.234604 8.599107 7.063110 5.752781 5.886603 6.173282 4.258705 4.729149 4.826861 5.902888 6.780888 5.011705 6.280254 6.482448 6.322107 7.485403 4.779624 4.618600 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685877 7.717208 9.193790 8.168448 6.792050 5.634490 7.006111 5.087372 4.285787 5.958349 6.067712 7.314293 6.089852 7.000495 6.504173 5.987536 8.257434 5.607047 5.009211 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369366 7.829832 8.863298 7.574280 6.778523 6.324325 6.768409 5.071963 5.023386 5.548294 5.990970 7.128093 5.873140 6.942147 6.346560 6.261146 7.861101 5.686783 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708996 3.653508 6.685446 5.665861 3.177958 4.520975 3.488252 1.012986 4.038160 2.729849 3.870220 4.361990 2.101445 2.978350 5.174512 3.797607 5.620632 2.071269 2.577693 2.814806 3.837848 2.715357 4.876055 2.893594 3.491161 3.759560 4.233598 4.349202 0.000000 2.442738 4.161077 4.574154 2.682730 4.770198 7.807769 2.160940 3.325236 7.352933 1.087481 3.446193 3.056286 2.278106 2.956529 4.375688 4.591221 3.318430 4.441121 5.625335 6.039664 6.901554 5.555599 7.639076 4.804054 6.313793 4.933248 6.407367 5.771263 3.571746 0.000000 3.664896 2.970979 2.505408 3.245170 6.460517 8.958198 2.078015 4.927954 8.714886 3.368519 2.188506 1.092690 4.011143 2.763952 3.128965 2.568132 2.177004 6.074634 7.113361 7.621578 8.082106 7.425750 8.555034 7.381453 7.736837 7.650226 7.989335 7.948572 4.878908 4.024763 0.000000 3.850384 3.087931 6.180966 4.746260 2.436216 6.206802 2.763909 2.064010 6.164478 2.234018 4.739845 4.208504 1.091820 2.223537 6.100997 5.234072 5.023215 2.564142 4.019628 4.952569 5.059548 5.106434 5.476273 4.655585 6.202728 5.440666 6.807196 6.475411 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250991 4.477284 8.167958 9.313550 4.533036 5.945068 8.499800 4.531818 2.174707 3.548650 5.693023 5.411881 1.094254 2.720184 3.958402 7.264481 7.761143 7.502707 8.922290 6.634899 9.941363 6.578334 6.298308 6.188262 5.886689 5.827608 5.268949 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824185 3.861212 8.500952 10.185574 4.191199 6.458031 9.561736 4.711182 2.160433 2.832056 5.879590 5.183866 1.094032 2.786639 2.970079 7.781968 8.507215 8.517989 9.616752 7.854039 10.436530 7.780024 7.699082 7.553804 7.466774 7.392143 5.984203 5.161346 3.016841 6.774011 1.774277 0.000000 2.938697 5.908078 2.982549 2.915149 8.082509 9.973140 3.897945 6.003211 9.235001 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366663 8.144941 8.087544 9.391362 7.238201 10.320410 6.875779 7.196490 6.457750 6.793978 6.411891 5.570069 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179315 5.053666 7.203836 8.473538 3.778237 5.328554 8.064451 4.521232 2.167101 2.858639 5.048275 4.087728 2.729770 1.096631 4.038302 6.463875 7.038378 7.180117 7.919683 6.887137 8.596566 7.207064 6.762792 7.398397 6.963508 7.280087 4.836312 5.400485 2.499363 6.057362 3.005473 2.549831 3.757161 0.000000 2.964073 4.581531 5.223766 5.457535 6.693013 7.353446 4.060120 4.591714 6.731072 4.223504 2.183084 3.519104 4.713212 4.277445 2.784023 1.094014 4.756720 5.728287 6.036250 5.882120 6.990926 5.404003 7.913587 5.810917 5.102472 5.930136 5.235729 5.655423 3.835882 5.129471 3.645827 5.801258 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480117 6.822057 2.928041 3.658982 6.502728 3.465143 2.193253 2.753126 3.570389 2.769771 3.481866 1.092793 4.278680 4.720120 5.306833 5.579149 6.186021 5.471106 6.859354 5.846066 5.583498 6.293214 6.047145 6.387319 3.220831 4.506195 2.641256 4.609489 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044035 6.120387 11.121696 10.426428 4.005371 2.676886 7.758943 5.106579 3.978569 7.560032 8.683325 8.796396 6.121399 6.481261 10.118261 7.967607 10.213394 4.007652 3.337703 4.238830 2.131388 5.692589 1.094062 6.542037 6.479174 7.903456 7.851285 8.481093 5.395491 8.332786 8.791443 6.221377 10.207692 10.662061 10.715665 8.635102 8.011260 6.964445 0.000000 8.389617 6.832073 11.691141 10.674156 3.692468 2.750670 8.173361 5.268063 4.020994 7.741352 9.327426 9.377449 6.269345 6.966704 10.762828 8.863316 10.666536 3.947785 3.297257 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005596 8.424351 5.714333 8.329491 9.535308 6.120026 10.880768 11.420457 11.213491 9.650696 8.923632 7.901760 1.768414 0.000000 7.230875 5.131365 10.119874 9.225599 2.434496 3.313930 6.642248 4.084421 4.363127 6.407773 7.966535 7.850592 4.876123 5.365391 9.458073 7.524591 9.142290 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511814 7.319100 7.780875 8.134456 4.668836 7.058796 7.932964 4.747073 9.697580 10.037832 9.921065 8.251244 7.747089 6.511562 1.789067 1.774684 0.000000 4.417053 6.250714 8.723145 7.089950 3.844011 4.607553 5.661965 3.022389 3.833289 4.362740 6.185357 6.667787 3.922117 5.392860 7.175082 6.508666 7.518637 3.066126 3.033809 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401970 2.994341 4.520730 7.437190 4.052901 7.142160 8.174731 7.218685 7.597523 6.373204 6.135810 6.305471 5.798441 5.471121 0.000000 5.368679 7.189169 9.731153 8.947001 6.150681 3.998337 7.169459 4.773835 2.745371 6.372206 6.450510 7.592148 6.043824 6.775448 7.199662 5.904373 8.829288 4.956777 3.974895 2.693357 4.567795 2.154076 5.980818 3.404154 1.084873 3.877859 2.156806 3.404426 3.949226 7.074698 8.032523 6.786145 6.663860 8.020178 7.739527 6.812427 5.164777 5.662349 6.175991 6.600777 6.494560 4.301900 0.000000 4.324614 7.612837 8.581835 6.850044 6.093549 6.724053 6.311672 4.714851 5.644700 4.887380 6.198766 6.941963 5.228139 6.562232 6.691198 6.846233 7.442015 5.266347 5.314084 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373672 4.750794 7.894918 5.513065 6.486891 7.780780 6.488952 7.909264 6.558438 6.868228 8.637668 8.240233 7.880295 2.471966 4.963365 0.000000 5.295536 8.407029 9.607183 8.760187 7.764671 6.329405 7.697443 5.996400 4.977007 6.746148 6.466485 7.837834 6.968041 7.744454 6.718838 6.278866 8.766801 6.556698 5.909140 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081263 7.226871 8.462527 7.752583 5.956608 7.619821 7.064244 7.162658 5.395568 6.454296 8.551801 8.830818 8.630213 4.964877 2.481110 4.302582 0.000000 4.791744 8.592286 9.039711 7.753961 7.744681 7.399219 7.311128 5.974535 6.082190 6.093866 6.340031 7.528485 6.630327 7.652299 6.447157 6.739254 8.094539 6.678897 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253632 6.201698 8.396138 7.230524 5.854386 7.491387 6.399210 7.704709 6.105103 7.015335 9.563237 9.499364 9.193084 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0921,2.7992;1.6216,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4557,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726365 0.1133971 0.0914602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028258 2.267295 0.000000 5.388950 3.982717 8.327567 7.102763 0.000000 7.142232 6.804388 11.075406 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734959 0.000000 3.199207 3.258696 6.742777 5.592439 2.275910 4.577167 3.290579 0.000000 6.431016 6.948471 10.674002 9.661665 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473807 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193740 2.419779 4.298635 7.631855 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697562 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739990 1.382108 2.569829 6.688951 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449788 3.735911 5.692524 8.750946 3.948463 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357392 4.709822 6.351971 7.606854 3.191686 4.352898 7.128415 3.663744 1.537148 2.560011 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631320 9.645173 3.259794 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544172 3.891541 7.984821 6.810815 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535089 6.880624 0.000000 5.252060 5.022013 9.098598 8.000444 2.379786 2.218736 5.666350 2.420077 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091360 8.022436 1.486745 0.000000 5.220715 5.959457 9.487277 8.381719 3.720823 2.171061 6.267812 3.112663 1.317485 5.405232 6.519598 7.166629 4.535728 5.555999 7.670835 6.184203 8.420199 2.675331 1.440424 0.000000 6.543682 5.723888 10.209989 9.227130 2.964081 1.344400 6.762607 3.643949 2.248747 6.214947 7.546414 7.840232 4.903178 5.682835 8.908062 7.057844 9.179947 2.525235 1.374048 2.216952 0.000000 4.469141 6.311528 9.013495 7.817051 4.538430 3.579912 6.077756 3.295532 2.404765 5.024860 5.970040 6.819921 4.573589 5.682760 6.915011 5.832700 7.938906 3.397996 2.650949 1.480003 3.675091 0.000000 7.552795 5.876712 10.772828 9.878511 3.135407 2.412268 7.300110 4.473483 3.634803 6.958478 8.373290 8.444166 5.492175 6.066783 9.817837 7.837852 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131796 6.451566 8.673378 7.189803 4.522817 4.597102 5.801274 3.273798 3.562714 4.528591 5.889696 6.618248 4.281288 5.612058 6.763193 6.112958 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733778 6.992732 9.268066 8.283468 5.790954 4.267868 6.685627 4.300921 2.945827 5.724484 6.058829 7.168430 5.509265 6.412544 6.787549 5.769285 8.296329 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081821 7.234620 8.599129 7.063107 5.752779 5.886601 6.173291 4.258704 4.729147 4.826861 5.902924 6.780910 5.011698 6.280263 6.482491 6.322153 7.485416 4.779624 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685823 7.717198 9.193740 8.168375 6.792035 5.634495 7.006068 5.087344 4.285795 5.958296 6.067671 7.314249 6.089815 7.000469 6.504125 5.987517 8.257376 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369351 7.829834 8.863283 7.574234 6.778513 6.324326 6.768389 5.071946 5.023388 5.548261 5.990971 7.128080 5.873114 6.942136 6.346562 6.261168 7.861075 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708978 3.653521 6.685436 5.665845 3.177959 4.520971 3.488246 1.012986 4.038154 2.729837 3.870205 4.361981 2.101444 2.978356 5.174495 3.797595 5.620620 2.071269 2.577691 2.814801 3.837846 2.715347 4.876054 2.893605 3.491131 3.759564 4.233568 4.349186 0.000000 2.442738 4.161076 4.574155 2.682730 4.770220 7.807769 2.160940 3.325235 7.352924 1.087480 3.446193 3.056287 2.278106 2.956528 4.375691 4.591220 3.318430 4.441132 5.625338 6.039656 6.901560 5.555577 7.639089 4.804056 6.313740 4.933234 6.407302 5.771215 3.571732 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958170 2.078015 4.927946 8.714864 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568132 2.177005 6.074617 7.113341 7.621561 8.082079 7.425740 8.555000 7.381476 7.736800 7.650251 7.989301 7.948569 4.878903 4.024764 0.000000 3.850384 3.087931 6.180969 4.746267 2.436234 6.206812 2.763912 2.064012 6.164478 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234068 5.023219 2.564152 4.019634 4.952565 5.059562 5.106415 5.476296 4.655572 6.202693 5.440640 6.807152 6.475370 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167945 9.313500 4.533036 5.945056 8.499757 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761114 7.502678 8.922248 6.634883 9.941315 6.578370 6.298252 6.188316 5.886645 5.827622 5.268930 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861212 8.500936 10.185527 4.191199 6.458020 9.561697 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786638 2.970082 7.781950 8.507187 8.517962 9.616711 7.854024 10.436482 7.780056 7.699031 7.553848 7.466732 7.392150 5.984188 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915145 8.082509 9.973106 3.897946 6.003204 9.234969 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144924 8.087521 9.391336 7.238183 10.320382 6.875809 7.196429 6.457786 6.793918 6.411879 5.570051 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203796 8.473481 3.778234 5.328537 8.064410 4.521229 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463841 7.038338 7.180087 7.919627 6.887129 8.596496 7.207096 6.762759 7.398445 6.963493 7.280112 4.836301 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692978 7.353386 4.060119 4.591698 6.731026 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728255 6.036209 5.882088 6.990868 5.403995 7.913518 5.810954 5.102438 5.930193 5.235718 5.655459 3.835869 5.129470 3.645827 5.801254 2.537298 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480075 6.822007 2.928039 3.658964 6.502692 3.465140 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720084 5.306793 5.579122 6.185968 5.471098 6.859290 5.846092 5.583471 6.293251 6.047133 6.387338 3.220822 4.506192 2.641258 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044020 6.120386 11.121683 10.426436 4.005385 2.676880 7.758946 5.106593 3.978566 7.560042 8.683292 8.796381 6.121419 6.481266 10.118222 7.967551 10.213389 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851286 8.481095 5.395501 8.332808 8.791421 6.221415 10.207642 10.662015 10.715639 8.635037 8.011193 6.964389 0.000000 8.389595 6.832037 11.691113 10.674150 3.692456 2.750680 8.173341 5.268054 4.021000 7.741344 9.327386 9.377419 6.269337 6.966680 10.762788 8.863254 10.666517 3.947775 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643883 8.005598 8.424347 5.714325 8.329496 9.535269 6.120032 10.880722 11.420409 11.213463 9.650626 8.923566 7.901695 1.768414 0.000000 7.230855 5.131326 10.119847 9.225601 2.434504 3.313930 6.642233 4.084420 4.363127 6.407773 7.966491 7.850562 4.876127 5.365370 9.458029 7.524519 9.142273 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668831 7.058813 7.932921 4.747101 9.697529 10.037780 9.921036 8.251162 7.747013 6.511485 1.789067 1.774683 0.000000 4.417110 6.250742 8.723195 7.089993 3.844025 4.607545 5.662005 3.022416 3.833279 4.362782 6.185410 6.667833 3.922143 5.392891 7.175141 6.508713 7.518684 3.066143 3.033816 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994371 4.520769 7.437234 4.052908 7.142220 8.174788 7.218746 7.597569 6.373254 6.135848 6.305476 5.798426 5.471132 0.000000 5.368603 7.189147 9.731082 8.946922 6.150665 3.998346 7.169404 4.773802 2.745386 6.372148 6.450435 7.592083 6.043785 6.775412 7.199574 5.904306 8.829215 4.956758 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949187 7.074636 8.032464 6.786109 6.663767 8.020092 7.739438 6.812361 5.164705 5.662295 6.175989 6.600784 6.494546 4.301900 0.000000 4.324676 7.612862 8.581886 6.850069 6.093552 6.724049 6.311701 4.714859 5.644696 4.887402 6.198832 6.942010 5.228144 6.562254 6.691278 6.846304 7.442056 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373686 4.750802 7.894966 5.513045 6.486983 7.780860 6.489028 7.909337 6.558520 6.868284 8.637673 8.240221 7.880301 2.471967 4.963366 0.000000 5.295460 8.407011 9.607109 8.760090 7.764653 6.329412 7.697384 5.996366 4.977017 6.746080 6.466420 7.837771 6.967995 7.744418 6.718760 6.278829 8.766720 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081226 7.226790 8.462475 7.752532 5.956530 7.619749 7.064151 7.162625 5.395538 6.454271 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791731 8.592288 9.039695 7.753908 7.744670 7.399221 7.311106 5.974517 6.082192 6.093831 6.340037 7.528474 6.630298 7.652288 6.447167 6.739285 8.094510 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253617 6.201642 8.396137 7.230478 5.854411 7.491402 6.399201 7.704746 6.105152 7.015362 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638646 5.243727 0.000000 3.597643 5.028258 2.267295 0.000000 5.388949 3.982742 8.327571 7.102753 0.000000 7.142253 6.804393 11.075424 10.126936 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258696 6.742781 5.592443 2.275909 4.577168 3.290582 0.000000 6.431037 6.948470 10.674019 9.661681 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293841 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940026 3.309002 3.276948 6.362404 8.193770 2.419780 4.298644 7.631880 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697581 1.458099 4.434686 8.336698 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405988 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758655 4.116505 3.715159 6.739995 1.382108 2.569830 6.688955 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177052 3.505779 7.818467 9.449823 3.735911 5.692532 8.750976 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357388 4.709824 6.351997 7.606894 3.191687 4.352911 7.128444 3.663746 1.537148 2.560011 4.179797 3.469868 2.515956 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062044 2.501804 5.631324 9.645190 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544176 3.891553 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627492 5.682833 2.443543 3.495057 7.041084 5.535113 6.880628 0.000000 5.252072 5.022020 9.098608 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403792 6.744859 3.769561 4.738045 7.733188 6.091389 8.022445 1.486745 0.000000 5.220731 5.959456 9.487289 8.381733 3.720824 2.171061 6.267821 3.112667 1.317485 5.405241 6.519616 7.166641 4.535732 5.556002 7.670855 6.184224 8.420212 2.675332 1.440424 0.000000 6.543699 5.723898 10.210004 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546441 7.840249 4.903176 5.682841 8.908091 7.057885 9.179959 2.525234 1.374049 2.216952 0.000000 4.469155 6.311524 9.013506 7.817072 4.538433 3.579911 6.077766 3.295539 2.404764 5.024875 5.970050 6.819931 4.573600 5.682764 6.915023 5.832704 7.938921 3.398000 2.650950 1.480003 3.675092 0.000000 7.552812 5.876729 10.772845 9.878511 3.135404 2.412267 7.300118 4.473483 3.634803 6.958478 8.373320 8.444185 5.492171 6.066793 9.817870 7.837901 9.786676 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673362 7.189800 4.522816 4.597104 5.801265 3.273793 3.562717 4.528585 5.889673 6.618232 4.281287 5.612048 6.763167 6.112931 7.522814 3.532609 3.253399 2.508115 4.449106 1.404131 5.814320 0.000000 4.733823 6.992738 9.268103 8.283518 5.790964 4.267863 6.685658 4.300942 2.945820 5.724522 6.058865 7.168464 5.509290 6.412561 6.787591 5.769309 8.296372 4.593950 3.789048 2.495667 4.639917 1.403886 6.107632 2.423328 0.000000 4.081798 7.234607 8.599114 7.063114 5.752782 5.886602 6.173286 4.258705 4.729149 4.826864 5.902895 6.780894 5.011705 6.280257 6.482456 6.322115 7.485409 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685867 7.717203 9.193779 8.168435 6.792047 5.634491 7.006102 5.087366 4.285789 5.958340 6.067702 7.314283 6.089844 7.000488 6.504162 5.987528 8.257423 5.607044 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369363 7.829831 8.863296 7.574274 6.778521 6.324325 6.768406 5.071959 5.023386 5.548289 5.990970 7.128090 5.873135 6.942145 6.346559 6.261147 7.861097 5.686781 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708993 3.653509 6.685444 5.665859 3.177958 4.520974 3.488251 1.012986 4.038159 2.729847 3.870217 4.361988 2.101445 2.978351 5.174509 3.797604 5.620630 2.071269 2.577692 2.814804 3.837848 2.715354 4.876056 2.893596 3.491154 3.759561 4.233591 4.349198 0.000000 2.442739 4.161076 4.574155 2.682731 4.770203 7.807770 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441124 5.625336 6.039664 6.901556 5.555596 7.639079 4.804057 6.313784 4.933249 6.407357 5.771257 3.571744 0.000000 3.664896 2.970978 2.505408 3.245171 6.460512 8.958191 2.078015 4.927952 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074629 7.113356 7.621573 8.082099 7.425746 8.555026 7.381458 7.736827 7.650231 7.989326 7.948570 4.878907 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023216 2.564144 4.019629 4.952568 5.059551 5.106431 5.476278 4.655585 6.202722 5.440663 6.807188 6.475405 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250993 4.477283 8.167956 9.313541 4.533036 5.945066 8.499792 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264478 7.761138 7.502701 8.922283 6.634895 9.941355 6.578341 6.298295 6.188272 5.886679 5.827610 5.268945 5.001356 4.040965 6.660081 0.000000 3.774482 5.659901 2.824187 3.861210 8.500949 10.185564 4.191199 6.458028 9.561728 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781964 8.507209 8.517984 9.616744 7.854035 10.436520 7.780030 7.699070 7.553813 7.466764 7.392144 5.984200 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915147 8.082508 9.973134 3.897945 6.003210 9.234995 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366661 8.144938 8.087540 9.391357 7.238198 10.320405 6.875786 7.196477 6.457758 6.793966 6.411889 5.570066 4.089038 3.599504 6.159131 1.775809 1.770823 0.000000 3.789868 4.128436 4.179315 5.053665 7.203827 8.473525 3.778236 5.328550 8.064440 4.521231 2.167101 2.858638 5.048274 4.087727 2.729771 1.096631 4.038302 6.463867 7.038368 7.180108 7.919671 6.887133 8.596551 7.207069 6.762781 7.398405 6.963500 7.280089 4.836309 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581531 5.223767 5.457534 6.693005 7.353433 4.060120 4.591710 6.731061 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728280 6.036241 5.882112 6.990914 5.403998 7.913573 5.810922 5.102461 5.930145 5.235722 5.655426 3.835879 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037183 2.849528 4.855286 5.030365 5.480108 6.822046 2.928040 3.658978 6.502718 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720112 5.306823 5.579141 6.186009 5.471101 6.859341 5.846069 5.583488 6.293219 6.047138 6.387320 3.220828 4.506195 2.641256 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044032 6.120384 11.121691 10.426428 4.005372 2.676885 7.758942 5.106581 3.978569 7.560033 8.683317 8.796391 6.121402 6.481259 10.118253 7.967595 10.213391 4.007654 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395493 8.332790 8.791436 6.221383 10.207682 10.662050 10.715659 8.635087 8.011246 6.964432 0.000000 8.389614 6.832065 11.691136 10.674157 3.692467 2.750671 8.173358 5.268063 4.020995 7.741352 9.327419 9.377444 6.269345 6.966699 10.762821 8.863304 10.666534 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252443 6.690386 7.643891 8.005597 8.424351 5.714333 8.329493 9.535300 6.120029 10.880760 11.420448 11.213486 9.650682 8.923619 7.901747 1.768414 0.000000 7.230872 5.131358 10.119869 9.225600 2.434497 3.313930 6.642245 4.084421 4.363127 6.407774 7.966528 7.850587 4.876124 5.365387 9.458066 7.524578 9.142287 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780874 8.134456 4.668836 7.058800 7.932956 4.747078 9.697571 10.037823 9.921060 8.251229 7.747076 6.511547 1.789067 1.774684 0.000000 4.417065 6.250720 8.723157 7.089962 3.844016 4.607551 5.661975 3.022395 3.833287 4.362751 6.185368 6.667798 3.922124 5.392867 7.175095 6.508674 7.518649 3.066131 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408167 2.151644 3.879257 3.401971 2.994347 4.520741 7.437199 4.052905 7.142172 8.174743 7.218698 7.597531 6.373213 6.135817 6.305472 5.798439 5.471124 0.000000 5.368664 7.189160 9.731137 8.946985 6.150678 3.998339 7.169446 4.773827 2.745375 6.372195 6.450493 7.592132 6.043815 6.775437 7.199643 5.904355 8.829272 4.956772 3.974893 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949217 7.074686 8.032507 6.786137 6.663840 8.020158 7.739509 6.812408 5.164757 5.662333 6.175990 6.600778 6.494557 4.301900 0.000000 4.324627 7.612843 8.581848 6.850054 6.093552 6.724052 6.311681 4.714853 5.644699 4.887387 6.198779 6.941974 5.228142 6.562238 6.691215 6.846246 7.442027 5.266349 5.314085 4.655317 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373675 4.750800 7.894929 5.513064 6.486909 7.780796 6.488969 7.909277 6.558452 6.868238 8.637669 8.240232 7.880297 2.471966 4.963365 0.000000 5.295520 8.407022 9.607167 8.760169 7.764667 6.329406 7.697430 5.996392 4.977009 6.746135 6.466469 7.837820 6.968031 7.744445 6.718820 6.278853 8.766784 6.556694 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081255 7.226856 8.462513 7.752573 5.956590 7.619804 7.064225 7.162646 5.395556 6.454286 8.551800 8.830819 8.630211 4.964877 2.481110 4.302582 0.000000 4.791742 8.592285 9.039710 7.753954 7.744679 7.399219 7.311125 5.974531 6.082190 6.093861 6.340031 7.528483 6.630322 7.652297 6.447159 6.739257 8.094536 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253629 6.201690 8.396137 7.230517 5.854389 7.491389 6.399209 7.704713 6.105109 7.015337 9.563237 9.499364 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309833 0.000000 4.638647 5.243724 0.000000 3.597638 5.028259 2.267295 0.000000 5.388950 3.982710 8.327566 7.102766 0.000000 7.142229 6.804383 11.075400 10.126924 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772607 7.734956 0.000000 3.199206 3.258696 6.742776 5.592439 2.275910 4.577166 3.290578 0.000000 6.431013 6.948468 10.673997 9.661664 4.625241 1.404520 7.481183 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290477 7.110008 1.460853 2.571359 6.691815 0.000000 1.897130 3.940028 3.309006 3.276945 6.362389 8.193733 2.419779 4.298634 7.631849 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130992 8.697556 1.458099 4.434679 8.336677 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781079 5.944650 2.111065 1.433586 5.772224 1.561894 3.779811 3.463975 0.000000 3.304530 1.214220 4.758654 4.116506 3.715142 6.739986 1.382108 2.569829 6.688949 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818457 9.449780 3.735911 5.692522 8.750940 3.948463 1.533089 2.600640 5.193117 4.756979 0.000000 2.806444 3.733981 4.357393 4.709822 6.351965 7.606842 3.191686 4.352895 7.128405 3.663744 1.537148 2.560012 4.179792 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229204 10.062025 2.501803 5.631319 9.645169 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891537 7.984819 6.810817 1.235257 3.643650 4.453904 1.363587 3.730520 3.818781 5.627476 5.682822 2.443544 3.495047 7.041070 5.535083 6.880623 0.000000 5.252058 5.022009 9.098595 8.000444 2.379786 2.218736 5.666348 2.420077 2.275991 4.966741 6.403768 6.744843 3.769561 4.738037 7.733164 6.091352 8.022434 1.486745 0.000000 5.220713 5.959455 9.487274 8.381719 3.720823 2.171061 6.267810 3.112662 1.317485 5.405232 6.519593 7.166625 4.535727 5.555997 7.670830 6.184196 8.420197 2.675331 1.440424 0.000000 6.543680 5.723883 10.209985 9.227130 2.964082 1.344400 6.762604 3.643949 2.248747 6.214947 7.546407 7.840227 4.903178 5.682831 8.908055 7.057834 9.179944 2.525236 1.374048 2.216952 0.000000 4.469139 6.311526 9.013493 7.817051 4.538429 3.579912 6.077754 3.295530 2.404765 5.024859 5.970037 6.819919 4.573588 5.682759 6.915008 5.832696 7.938905 3.397996 2.650949 1.480003 3.675091 0.000000 7.552792 5.876705 10.772822 9.878511 3.135408 2.412268 7.300107 4.473483 3.634803 6.958478 8.373282 8.444160 5.492175 6.066779 9.817830 7.837840 9.786661 3.235516 2.631024 3.696266 1.486243 5.137487 0.000000 4.131802 6.451568 8.673384 7.189809 4.522818 4.597101 5.801279 3.273799 3.562713 4.528595 5.889701 6.618253 4.281290 5.612061 6.763199 6.112962 7.522831 3.532613 3.253402 2.508115 4.449106 1.404131 5.814319 0.000000 4.733771 6.992728 9.268058 8.283461 5.790952 4.267868 6.685620 4.300917 2.945829 5.724478 6.058820 7.168423 5.509260 6.412539 6.787539 5.769276 8.296322 4.593936 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081828 7.234623 8.599136 7.063113 5.752780 5.886601 6.173295 4.258704 4.729147 4.826865 5.902931 6.780915 5.011699 6.280266 6.482500 6.322159 7.485422 4.779624 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685816 7.717195 9.193733 8.168367 6.792033 5.634496 7.006062 5.087340 4.285796 5.958290 6.067664 7.314243 6.089809 7.000465 6.504117 5.987511 8.257369 5.607030 5.009205 3.777657 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369350 7.829834 8.863283 7.574232 6.778512 6.324327 6.768387 5.071943 5.023389 5.548259 5.990972 7.128080 5.873111 6.942136 6.346563 6.261170 7.861074 5.686772 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708975 3.653522 6.685434 5.665844 3.177959 4.520970 3.488245 1.012987 4.038153 2.729836 3.870202 4.361979 2.101444 2.978356 5.174492 3.797592 5.620618 2.071269 2.577691 2.814800 3.837845 2.715346 4.876054 2.893607 3.491126 3.759565 4.233563 4.349184 0.000000 2.442738 4.161076 4.574156 2.682731 4.770224 7.807770 2.160940 3.325235 7.352925 1.087480 3.446194 3.056288 2.278106 2.956528 4.375692 4.591220 3.318431 4.441134 5.625340 6.039657 6.901562 5.555577 7.639092 4.804061 6.313734 4.933237 6.407295 5.771211 3.571731 0.000000 3.664896 2.970978 2.505408 3.245172 6.460493 8.958162 2.078015 4.927945 8.714857 3.368519 2.188506 1.092690 4.011142 2.763951 3.128963 2.568132 2.177005 6.074613 7.113336 7.621557 8.082071 7.425737 8.554991 7.381480 7.736792 7.650256 7.989295 7.948569 4.878901 4.024764 0.000000 3.850384 3.087931 6.180970 4.746269 2.436237 6.206813 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234067 5.023221 2.564154 4.019636 4.952565 5.059565 5.106414 5.476299 4.655573 6.202689 5.440638 6.807146 6.475366 2.945741 2.511766 4.744191 0.000000 3.010241 6.055932 4.250999 4.477280 8.167943 9.313491 4.533036 5.945054 8.499750 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264461 7.761109 7.502673 8.922241 6.634881 9.941307 6.578377 6.298243 6.188325 5.886637 5.827625 5.268927 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861211 8.500933 10.185518 4.191199 6.458018 9.561690 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781947 8.507182 8.517957 9.616704 7.854022 10.436473 7.780062 7.699021 7.553857 7.466724 7.392152 5.984185 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082508 9.973101 3.897946 6.003203 9.234964 3.939041 2.181422 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366654 8.144921 8.087518 9.391331 7.238181 10.320377 6.875815 7.196420 6.457794 6.793909 6.411880 5.570048 4.089043 3.599503 6.159135 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203790 8.473469 3.778234 5.328534 8.064399 4.521229 2.167101 2.858638 5.048268 4.087724 2.729771 1.096631 4.038303 6.463835 7.038329 7.180079 7.919615 6.887125 8.596482 7.207100 6.762750 7.398451 6.963487 7.280114 4.836298 5.400484 2.499362 6.057357 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223772 5.457530 6.692972 7.353373 4.060119 4.591694 6.731015 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728249 6.036201 5.882080 6.990857 5.403991 7.913506 5.810958 5.102428 5.930200 5.235713 5.655461 3.835866 5.129470 3.645827 5.801253 2.537298 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480067 6.821995 2.928038 3.658961 6.502683 3.465139 2.193253 2.753127 3.570380 2.769768 3.481866 1.092793 4.278681 4.720078 5.306785 5.579114 6.185956 5.471094 6.859277 5.846094 5.583463 6.293256 6.047128 6.387340 3.220820 4.506192 2.641258 4.609481 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044015 6.120378 11.121674 10.426433 4.005385 2.676880 7.758941 5.106592 3.978567 7.560040 8.683281 8.796373 6.121418 6.481261 10.118211 7.967536 10.213382 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395500 8.332808 8.791410 6.221418 10.207631 10.662003 10.715631 8.635020 8.011177 6.964374 0.000000 8.389594 6.832030 11.691110 10.674152 3.692457 2.750680 8.173339 5.268055 4.021000 7.741345 9.327380 9.377414 6.269338 6.966676 10.762782 8.863243 10.666515 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690389 7.643883 8.005598 8.424347 5.714325 8.329500 9.535261 6.120036 10.880715 11.420402 11.213459 9.650613 8.923554 7.901682 1.768414 0.000000 7.230852 5.131318 10.119843 9.225602 2.434505 3.313930 6.642230 4.084420 4.363127 6.407774 7.966485 7.850556 4.876127 5.365366 9.458023 7.524508 9.142270 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950337 6.511803 7.319102 7.780865 8.134451 4.668831 7.058816 7.932913 4.747104 9.697522 10.037772 9.921032 8.251150 7.747001 6.511473 1.789067 1.774683 0.000000 4.417121 6.250747 8.723206 7.090005 3.844028 4.607544 5.662014 3.022420 3.833278 4.362792 6.185419 6.667843 3.922149 5.392898 7.175152 6.508720 7.518695 3.066147 3.033818 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994377 4.520779 7.437242 4.052913 7.142230 8.174798 7.218757 7.597575 6.373260 6.135854 6.305477 5.798426 5.471133 0.000000 5.368592 7.189141 9.731069 8.946911 6.150663 3.998347 7.169395 4.773797 2.745389 6.372139 6.450421 7.592070 6.043779 6.775404 7.199559 5.904291 8.829203 4.956755 3.974886 2.693358 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949181 7.074628 8.032451 6.786104 6.663752 8.020077 7.739423 6.812346 5.164688 5.662282 6.175988 6.600785 6.494544 4.301900 0.000000 4.324688 7.612867 8.581899 6.850080 6.093554 6.724049 6.311709 4.714860 5.644695 4.887410 6.198845 6.942021 5.228147 6.562259 6.691294 6.846315 7.442068 5.266353 5.314087 4.655317 6.549655 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373689 4.750809 7.894977 5.513045 6.486999 7.780875 6.489043 7.909348 6.558531 6.868293 8.637673 8.240221 7.880301 2.471967 4.963366 0.000000 5.295449 8.407006 9.607097 8.760077 7.764650 6.329413 7.697375 5.996360 4.977019 6.746071 6.466409 7.837760 6.967988 7.744411 6.718747 6.278819 8.766708 6.556676 5.909132 4.644165 6.780488 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081220 7.226780 8.462465 7.752525 5.956518 7.619737 7.064138 7.162616 5.395529 6.454263 8.551799 8.830823 8.630199 4.964877 2.481111 4.302582 0.000000 4.791731 8.592288 9.039696 7.753905 7.744669 7.399221 7.311105 5.974514 6.082193 6.093828 6.340039 7.528474 6.630295 7.652287 6.447170 6.739288 8.094510 6.678885 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253614 6.201638 8.396138 7.230473 5.854416 7.491406 6.399203 7.704750 6.105156 7.015365 9.563239 9.499360 9.193078 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8141;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726360 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638646 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982743 8.327572 7.102753 0.000000 7.142254 6.804391 11.075424 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258696 6.742782 5.592444 2.275910 4.577168 3.290582 0.000000 6.431038 6.948469 10.674019 9.661683 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293842 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691827 0.000000 1.897130 3.940026 3.309002 3.276948 6.362404 8.193770 2.419780 4.298644 7.631880 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697581 1.458099 4.434686 8.336698 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405989 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715159 6.739994 1.382108 2.569830 6.688954 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505779 7.818467 9.449823 3.735911 5.692532 8.750977 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357387 4.709824 6.351998 7.606894 3.191688 4.352911 7.128444 3.663746 1.537148 2.560012 4.179797 3.469868 2.515957 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062044 2.501804 5.631325 9.645190 3.259796 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544177 3.891553 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495057 7.041084 5.535113 6.880628 0.000000 5.252072 5.022019 9.098609 8.000450 2.379785 2.218736 5.666357 2.420079 2.275991 4.966745 6.403792 6.744859 3.769562 4.738045 7.733189 6.091389 8.022446 1.486745 0.000000 5.220731 5.959455 9.487289 8.381734 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519616 7.166641 4.535732 5.556002 7.670856 6.184224 8.420213 2.675332 1.440424 0.000000 6.543699 5.723896 10.210004 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546441 7.840249 4.903176 5.682841 8.908091 7.057885 9.179959 2.525234 1.374049 2.216952 0.000000 4.469156 6.311523 9.013507 7.817075 4.538434 3.579911 6.077767 3.295540 2.404764 5.024877 5.970050 6.819932 4.573601 5.682764 6.915023 5.832704 7.938923 3.398001 2.650951 1.480003 3.675092 0.000000 7.552812 5.876728 10.772844 9.878511 3.135404 2.412267 7.300118 4.473483 3.634803 6.958478 8.373320 8.444184 5.492170 6.066792 9.817870 7.837902 9.786675 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673363 7.189802 4.522816 4.597104 5.801265 3.273793 3.562718 4.528586 5.889672 6.618232 4.281288 5.612048 6.763166 6.112929 7.522815 3.532609 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733825 6.992738 9.268105 8.283522 5.790965 4.267863 6.685660 4.300943 2.945820 5.724524 6.058867 7.168466 5.509292 6.412562 6.787593 5.769309 8.296374 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081798 7.234607 8.599115 7.063116 5.752783 5.886602 6.173287 4.258705 4.729149 4.826865 5.902894 6.780894 5.011706 6.280257 6.482456 6.322113 7.485410 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685869 7.717204 9.193782 8.168439 6.792048 5.634491 7.006104 5.087367 4.285789 5.958343 6.067704 7.314285 6.089846 7.000490 6.504164 5.987527 8.257426 5.607045 5.009210 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369365 7.829831 8.863298 7.574278 6.778522 6.324325 6.768408 5.071960 5.023386 5.548291 5.990970 7.128092 5.873137 6.942146 6.346560 6.261146 7.861100 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653509 6.685444 5.665860 3.177958 4.520974 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174509 3.797604 5.620631 2.071269 2.577692 2.814805 3.837848 2.715355 4.876056 2.893595 3.491155 3.759561 4.233592 4.349199 0.000000 2.442739 4.161076 4.574155 2.682732 4.770202 7.807771 2.160940 3.325236 7.352934 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591222 3.318431 4.441124 5.625337 6.039665 6.901556 5.555599 7.639079 4.804059 6.313787 4.933251 6.407360 5.771261 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460512 8.958190 2.078015 4.927952 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074629 7.113355 7.621572 8.082098 7.425746 8.555025 7.381457 7.736828 7.650231 7.989327 7.948571 4.878906 4.024764 0.000000 3.850384 3.087931 6.180968 4.746263 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023216 2.564144 4.019629 4.952569 5.059550 5.106432 5.476277 4.655586 6.202724 5.440665 6.807190 6.475407 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313541 4.533036 5.945066 8.499792 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761138 7.502702 8.922283 6.634896 9.941355 6.578340 6.298297 6.188270 5.886680 5.827609 5.268946 5.001356 4.040965 6.660081 0.000000 3.774482 5.659901 2.824186 3.861210 8.500949 10.185564 4.191199 6.458028 9.561728 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781965 8.507209 8.517984 9.616744 7.854035 10.436520 7.780029 7.699072 7.553812 7.466766 7.392144 5.984200 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915147 8.082508 9.973135 3.897945 6.003210 9.234996 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366662 8.144938 8.087540 9.391358 7.238199 10.320405 6.875786 7.196480 6.457758 6.793969 6.411891 5.570066 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179315 5.053665 7.203828 8.473525 3.778237 5.328551 8.064439 4.521232 2.167101 2.858639 5.048274 4.087727 2.729771 1.096631 4.038302 6.463868 7.038369 7.180108 7.919671 6.887132 8.596552 7.207067 6.762780 7.398403 6.963500 7.280087 4.836308 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581532 5.223766 5.457534 6.693006 7.353433 4.060120 4.591711 6.731060 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728280 6.036241 5.882111 6.990914 5.403997 7.913574 5.810920 5.102460 5.930142 5.235721 5.655424 3.835879 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480109 6.822045 2.928041 3.658979 6.502717 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720113 5.306824 5.579140 6.186009 5.471101 6.859341 5.846068 5.583488 6.293218 6.047137 6.387318 3.220828 4.506195 2.641256 4.609488 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044031 6.120380 11.121688 10.426426 4.005371 2.676886 7.758939 5.106580 3.978569 7.560031 8.683315 8.796388 6.121400 6.481256 10.118251 7.967593 10.213389 4.007652 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395491 8.332788 8.791432 6.221380 10.207681 10.662049 10.715658 8.635086 8.011245 6.964430 0.000000 8.389615 6.832065 11.691136 10.674158 3.692468 2.750671 8.173358 5.268064 4.020994 7.741353 9.327420 9.377444 6.269346 6.966700 10.762822 8.863305 10.666535 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005597 8.424351 5.714333 8.329495 9.535300 6.120030 10.880761 11.420449 11.213487 9.650683 8.923620 7.901748 1.768414 0.000000 7.230872 5.131358 10.119869 9.225600 2.434496 3.313930 6.642245 4.084421 4.363127 6.407773 7.966528 7.850587 4.876123 5.365387 9.458067 7.524579 9.142287 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780874 8.134456 4.668836 7.058799 7.932956 4.747077 9.697573 10.037824 9.921060 8.251230 7.747078 6.511549 1.789067 1.774684 0.000000 4.417064 6.250720 8.723157 7.089963 3.844016 4.607551 5.661975 3.022394 3.833287 4.362751 6.185366 6.667797 3.922124 5.392867 7.175093 6.508672 7.518649 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994346 4.520741 7.437198 4.052906 7.142170 8.174741 7.218697 7.597529 6.373210 6.135815 6.305472 5.798441 5.471123 0.000000 5.368667 7.189160 9.731139 8.946989 6.150679 3.998338 7.169448 4.773829 2.745374 6.372197 6.450495 7.592134 6.043817 6.775439 7.199645 5.904356 8.829275 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949219 7.074690 8.032508 6.786139 6.663843 8.020160 7.739512 6.812409 5.164758 5.662333 6.175990 6.600777 6.494558 4.301900 0.000000 4.324626 7.612843 8.581849 6.850056 6.093552 6.724052 6.311681 4.714852 5.644700 4.887388 6.198778 6.941974 5.228142 6.562238 6.691213 6.846244 7.442028 5.266349 5.314084 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373674 4.750802 7.894928 5.513066 6.486906 7.780795 6.488968 7.909275 6.558449 6.868236 8.637669 8.240233 7.880296 2.471966 4.963365 0.000000 5.295524 8.407023 9.607170 8.760174 7.764668 6.329406 7.697432 5.996394 4.977008 6.746138 6.466472 7.837822 6.968034 7.744446 6.718823 6.278854 8.766788 6.556695 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081256 7.226861 8.462515 7.752576 5.956593 7.619806 7.064229 7.162646 5.395556 6.454286 8.551800 8.830818 8.630211 4.964877 2.481110 4.302582 0.000000 4.791743 8.592285 9.039712 7.753959 7.744680 7.399219 7.311127 5.974532 6.082190 6.093863 6.340032 7.528485 6.630324 7.652298 6.447159 6.739255 8.094539 6.678896 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253629 6.201694 8.396138 7.230519 5.854389 7.491389 6.399211 7.704712 6.105106 7.015336 9.563237 9.499364 9.193084 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388950 3.982716 8.327567 7.102763 0.000000 7.142232 6.804386 11.075405 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199207 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431017 6.948470 10.674002 9.661666 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193739 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697561 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772225 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739989 1.382108 2.569829 6.688950 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449788 3.735911 5.692523 8.750946 3.948462 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733981 4.357392 4.709822 6.351971 7.606852 3.191686 4.352898 7.128413 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891540 7.984821 6.810816 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535089 6.880624 0.000000 5.252060 5.022012 9.098598 8.000444 2.379786 2.218736 5.666350 2.420078 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091360 8.022436 1.486745 0.000000 5.220715 5.959456 9.487277 8.381720 3.720823 2.171061 6.267812 3.112663 1.317485 5.405233 6.519598 7.166628 4.535728 5.555999 7.670835 6.184202 8.420199 2.675331 1.440424 0.000000 6.543682 5.723886 10.209989 9.227130 2.964081 1.344400 6.762607 3.643949 2.248747 6.214947 7.546414 7.840232 4.903178 5.682834 8.908061 7.057844 9.179947 2.525235 1.374048 2.216952 0.000000 4.469141 6.311527 9.013495 7.817053 4.538430 3.579912 6.077756 3.295532 2.404765 5.024862 5.970040 6.819921 4.573590 5.682760 6.915011 5.832698 7.938907 3.397997 2.650950 1.480003 3.675092 0.000000 7.552795 5.876710 10.772827 9.878511 3.135407 2.412268 7.300109 4.473483 3.634803 6.958478 8.373289 8.444165 5.492174 6.066782 9.817837 7.837851 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131796 6.451565 8.673379 7.189805 4.522817 4.597102 5.801275 3.273798 3.562714 4.528592 5.889695 6.618248 4.281289 5.612058 6.763192 6.112956 7.522826 3.532612 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733780 6.992732 9.268067 8.283470 5.790954 4.267867 6.685628 4.300922 2.945827 5.724485 6.058829 7.168431 5.509266 6.412544 6.787549 5.769284 8.296331 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081821 7.234619 8.599130 7.063109 5.752780 5.886601 6.173292 4.258704 4.729147 4.826863 5.902923 6.780910 5.011699 6.280263 6.482491 6.322152 7.485418 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685824 7.717198 9.193742 8.168378 6.792036 5.634495 7.006070 5.087345 4.285795 5.958298 6.067672 7.314250 6.089816 7.000470 6.504125 5.987516 8.257378 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369352 7.829834 8.863284 7.574237 6.778514 6.324326 6.768390 5.071946 5.023388 5.548263 5.990971 7.128081 5.873115 6.942137 6.346562 6.261167 7.861077 5.686774 5.348662 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708978 3.653520 6.685436 5.665846 3.177959 4.520971 3.488247 1.012987 4.038154 2.729837 3.870205 4.361980 2.101444 2.978355 5.174495 3.797594 5.620620 2.071269 2.577691 2.814801 3.837846 2.715347 4.876054 2.893604 3.491131 3.759563 4.233569 4.349186 0.000000 2.442738 4.161076 4.574155 2.682731 4.770220 7.807769 2.160940 3.325235 7.352925 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441132 5.625339 6.039657 6.901561 5.555579 7.639089 4.804058 6.313742 4.933236 6.407305 5.771217 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958169 2.078015 4.927946 8.714862 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074617 7.113340 7.621560 8.082077 7.425740 8.554998 7.381475 7.736800 7.650250 7.989301 7.948569 4.878902 4.024764 0.000000 3.850384 3.087932 6.180970 4.746268 2.436234 6.206812 2.763912 2.064012 6.164479 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952566 5.059562 5.106416 5.476295 4.655573 6.202695 5.440641 6.807154 6.475372 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167945 9.313500 4.533036 5.945056 8.499757 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761114 7.502678 8.922248 6.634883 9.941315 6.578369 6.298253 6.188314 5.886645 5.827621 5.268930 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824195 3.861211 8.500936 10.185527 4.191199 6.458019 9.561697 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781950 8.507187 8.517962 9.616711 7.854024 10.436482 7.780055 7.699031 7.553847 7.466732 7.392150 5.984187 5.161349 3.016840 6.774013 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082508 9.973106 3.897946 6.003204 9.234969 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144924 8.087522 9.391336 7.238184 10.320382 6.875808 7.196430 6.457786 6.793919 6.411880 5.570051 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179321 5.053664 7.203796 8.473480 3.778235 5.328537 8.064408 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463841 7.038337 7.180086 7.919626 6.887128 8.596495 7.207094 6.762758 7.398443 6.963492 7.280111 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692978 7.353385 4.060119 4.591698 6.731025 4.223502 2.183084 3.519104 4.713207 4.277445 2.784023 1.094014 4.756720 5.728255 6.036209 5.882087 6.990867 5.403994 7.913518 5.810952 5.102436 5.930191 5.235717 5.655457 3.835869 5.129470 3.645827 5.801254 2.537299 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480075 6.822006 2.928039 3.658964 6.502690 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720084 5.306793 5.579120 6.185967 5.471097 6.859289 5.846090 5.583470 6.293250 6.047132 6.387337 3.220822 4.506192 2.641258 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044019 6.120383 11.121680 10.426435 4.005384 2.676880 7.758944 5.106592 3.978567 7.560041 8.683290 8.796379 6.121418 6.481264 10.118221 7.967549 10.213387 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395501 8.332807 8.791418 6.221414 10.207642 10.662014 10.715638 8.635035 8.011192 6.964388 0.000000 8.389595 6.832036 11.691113 10.674151 3.692456 2.750680 8.173341 5.268054 4.021000 7.741344 9.327386 9.377418 6.269338 6.966679 10.762788 8.863254 10.666517 3.947776 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714325 8.329496 9.535268 6.120033 10.880722 11.420409 11.213463 9.650626 8.923566 7.901694 1.768414 0.000000 7.230855 5.131325 10.119847 9.225601 2.434504 3.313930 6.642232 4.084420 4.363127 6.407773 7.966491 7.850561 4.876126 5.365369 9.458029 7.524519 9.142273 2.860966 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668832 7.058813 7.932920 4.747100 9.697529 10.037780 9.921036 8.251163 7.747013 6.511485 1.789067 1.774683 0.000000 4.417110 6.250741 8.723195 7.089994 3.844025 4.607546 5.662005 3.022415 3.833280 4.362783 6.185409 6.667833 3.922143 5.392891 7.175140 6.508711 7.518685 3.066143 3.033816 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994370 4.520770 7.437233 4.052909 7.142218 8.174787 7.218745 7.597567 6.373251 6.135847 6.305476 5.798427 5.471132 0.000000 5.368605 7.189147 9.731083 8.946925 6.150666 3.998345 7.169405 4.773803 2.745386 6.372150 6.450435 7.592083 6.043786 6.775412 7.199575 5.904306 8.829216 4.956758 3.974888 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404426 3.949188 7.074638 8.032464 6.786110 6.663769 8.020093 7.739439 6.812360 5.164704 5.662294 6.175989 6.600784 6.494546 4.301900 0.000000 4.324675 7.612862 8.581887 6.850071 6.093553 6.724050 6.311701 4.714858 5.644696 4.887403 6.198832 6.942010 5.228144 6.562254 6.691277 6.846302 7.442058 5.266352 5.314087 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373685 4.750804 7.894966 5.513046 6.486981 7.780859 6.489028 7.909335 6.558517 6.868283 8.637673 8.240222 7.880301 2.471967 4.963366 0.000000 5.295462 8.407011 9.607111 8.760093 7.764653 6.329412 7.697386 5.996366 4.977017 6.746082 6.466421 7.837772 6.967996 7.744418 6.718761 6.278828 8.766722 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157132 5.081227 7.226793 8.462475 7.752534 5.956532 7.619750 7.064154 7.162624 5.395537 6.454270 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791732 8.592288 9.039697 7.753911 7.744670 7.399221 7.311107 5.974517 6.082193 6.093833 6.340037 7.528475 6.630299 7.652289 6.447167 6.739283 8.094513 6.678887 6.417581 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253617 6.201645 8.396137 7.230480 5.854411 7.491402 6.399203 7.704744 6.105149 7.015361 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8774,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243728 0.000000 3.597645 5.028257 2.267295 0.000000 5.388949 3.982751 8.327573 7.102749 0.000000 7.142257 6.804397 11.075430 10.126938 4.248997 0.000000 2.634602 2.377793 3.561928 2.762412 4.772614 7.734972 0.000000 3.199214 3.258696 6.742783 5.592443 2.275909 4.577169 3.290583 0.000000 6.431042 6.948473 10.674024 9.661685 4.625239 1.404520 7.481199 4.340926 0.000000 1.851564 3.293841 4.473807 3.037354 4.290466 7.110017 1.460853 2.571363 6.691828 0.000000 1.897130 3.940026 3.309001 3.276950 6.362408 8.193779 2.419780 4.298647 7.631888 2.744691 0.000000 2.766846 3.215560 2.382164 2.402594 6.131005 8.697587 1.458099 4.434688 8.336704 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405987 2.781076 5.944650 2.111065 1.433585 5.772228 1.561894 3.779814 3.463976 0.000000 3.304527 1.214221 4.758656 4.116504 3.715163 6.739998 1.382108 2.569830 6.688957 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177050 3.505781 7.818470 9.449832 3.735911 5.692535 8.750985 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357387 4.709825 6.352006 7.606908 3.191688 4.352915 7.128456 3.663746 1.537148 2.560012 4.179798 3.469869 2.515956 0.000000 3.602787 4.516615 1.256072 1.258200 7.229203 10.062049 2.501803 5.631325 9.645194 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544177 3.891558 7.984829 6.810812 1.235257 3.643650 4.453912 1.363587 3.730521 3.818779 5.627497 5.682836 2.443543 3.495060 7.041088 5.535121 6.880629 0.000000 5.252074 5.022024 9.098612 8.000449 2.379785 2.218736 5.666359 2.420079 2.275991 4.966744 6.403798 6.744863 3.769562 4.738048 7.733194 6.091399 8.022448 1.486745 0.000000 5.220734 5.959460 9.487293 8.381735 3.720824 2.171061 6.267824 3.112668 1.317485 5.405243 6.519622 7.166646 4.535733 5.556005 7.670862 6.184233 8.420216 2.675332 1.440424 0.000000 6.543702 5.723903 10.210010 9.227135 2.964078 1.344400 6.762618 3.643949 2.248746 6.214950 7.546449 7.840255 4.903176 5.682845 8.908099 7.057898 9.179962 2.525234 1.374049 2.216952 0.000000 4.469159 6.311526 9.013509 7.817077 4.538434 3.579911 6.077769 3.295542 2.404764 5.024878 5.970055 6.819935 4.573602 5.682767 6.915027 5.832710 7.938925 3.398001 2.650951 1.480003 3.675092 0.000000 7.552815 5.876736 10.772850 9.878511 3.135404 2.412267 7.300121 4.473482 3.634802 6.958478 8.373329 8.444191 5.492169 6.066796 9.817879 7.837915 9.786679 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131768 6.451549 8.673355 7.189795 4.522813 4.597105 5.801260 3.273792 3.562719 4.528580 5.889667 6.618227 4.281285 5.612044 6.763160 6.112926 7.522807 3.532607 3.253398 2.508116 4.449106 1.404131 5.814319 0.000000 4.733836 6.992745 9.268116 8.283533 5.790967 4.267862 6.685669 4.300949 2.945818 5.724532 6.058879 7.168477 5.509299 6.412570 6.787606 5.769323 8.296385 4.593954 3.789050 2.495667 4.639917 1.403886 6.107633 2.423328 0.000000 4.081791 7.234604 8.599106 7.063110 5.752781 5.886603 6.173282 4.258705 4.729150 4.826861 5.902887 6.780888 5.011705 6.280254 6.482447 6.322107 7.485403 4.779624 4.618600 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685880 7.717210 9.193792 8.168451 6.792050 5.634490 7.006113 5.087374 4.285787 5.958351 6.067715 7.314296 6.089853 7.000497 6.504176 5.987538 8.257437 5.607048 5.009212 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369367 7.829832 8.863299 7.574282 6.778523 6.324325 6.768410 5.071964 5.023386 5.548295 5.990971 7.128094 5.873141 6.942148 6.346560 6.261147 7.861102 5.686783 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708997 3.653507 6.685446 5.665862 3.177958 4.520975 3.488252 1.012986 4.038160 2.729850 3.870220 4.361990 2.101445 2.978350 5.174513 3.797607 5.620633 2.071269 2.577693 2.814806 3.837848 2.715358 4.876055 2.893594 3.491163 3.759561 4.233600 4.349203 0.000000 2.442738 4.161077 4.574154 2.682730 4.770197 7.807769 2.160940 3.325236 7.352933 1.087481 3.446193 3.056286 2.278106 2.956528 4.375688 4.591222 3.318430 4.441121 5.625334 6.039664 6.901553 5.555599 7.639075 4.804053 6.313794 4.933247 6.407369 5.771265 3.571747 0.000000 3.664896 2.970979 2.505408 3.245170 6.460518 8.958199 2.078015 4.927954 8.714887 3.368519 2.188506 1.092690 4.011143 2.763952 3.128965 2.568132 2.177004 6.074634 7.113362 7.621578 8.082107 7.425751 8.555035 7.381453 7.736839 7.650225 7.989337 7.948573 4.878909 4.024763 0.000000 3.850384 3.087931 6.180966 4.746260 2.436215 6.206802 2.763909 2.064010 6.164478 2.234017 4.739845 4.208504 1.091820 2.223537 6.100997 5.234072 5.023215 2.564142 4.019628 4.952569 5.059547 5.106434 5.476273 4.655585 6.202729 5.440666 6.807198 6.475412 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250991 4.477285 8.167959 9.313551 4.533036 5.945068 8.499801 4.531818 2.174707 3.548650 5.693023 5.411881 1.094254 2.720184 3.958402 7.264482 7.761144 7.502708 8.922292 6.634900 9.941365 6.578334 6.298311 6.188261 5.886692 5.827609 5.268950 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824185 3.861212 8.500953 10.185575 4.191199 6.458031 9.561737 4.711182 2.160433 2.832056 5.879590 5.183866 1.094032 2.786639 2.970079 7.781969 8.507216 8.517991 9.616754 7.854040 10.436531 7.780023 7.699085 7.553803 7.466777 7.392144 5.984204 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982548 2.915150 8.082509 9.973141 3.897945 6.003212 9.235002 3.939038 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366663 8.144942 8.087545 9.391363 7.238202 10.320411 6.875778 7.196492 6.457749 6.793981 6.411892 5.570070 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179314 5.053666 7.203837 8.473540 3.778237 5.328554 8.064452 4.521232 2.167101 2.858639 5.048275 4.087728 2.729770 1.096631 4.038302 6.463876 7.038379 7.180118 7.919685 6.887139 8.596568 7.207064 6.762794 7.398397 6.963510 7.280088 4.836312 5.400485 2.499363 6.057362 3.005473 2.549831 3.757161 0.000000 2.964073 4.581531 5.223765 5.457535 6.693014 7.353448 4.060120 4.591714 6.731073 4.223504 2.183084 3.519104 4.713212 4.277445 2.784023 1.094014 4.756720 5.728288 6.036252 5.882121 6.990928 5.404004 7.913589 5.810917 5.102475 5.930136 5.235731 5.655424 3.835883 5.129471 3.645827 5.801258 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480119 6.822059 2.928041 3.658983 6.502729 3.465143 2.193253 2.753126 3.570389 2.769771 3.481866 1.092793 4.278680 4.720122 5.306835 5.579150 6.186022 5.471107 6.859356 5.846066 5.583501 6.293214 6.047147 6.387320 3.220831 4.506195 2.641256 4.609489 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044035 6.120387 11.121696 10.426427 4.005370 2.676887 7.758943 5.106578 3.978569 7.560031 8.683325 8.796396 6.121398 6.481260 10.118262 7.967608 10.213394 4.007651 3.337702 4.238830 2.131388 5.692589 1.094062 6.542037 6.479174 7.903456 7.851285 8.481093 5.395490 8.332785 8.791443 6.221375 10.207692 10.662061 10.715666 8.635104 8.011261 6.964446 0.000000 8.389618 6.832074 11.691142 10.674156 3.692469 2.750670 8.173362 5.268064 4.020994 7.741353 9.327428 9.377450 6.269346 6.966705 10.762830 8.863318 10.666538 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252444 6.690385 7.643892 8.005596 8.424351 5.714334 8.329491 9.535310 6.120027 10.880769 11.420458 11.213492 9.650698 8.923634 7.901762 1.768414 0.000000 7.230875 5.131367 10.119875 9.225599 2.434496 3.313930 6.642249 4.084421 4.363127 6.407773 7.966537 7.850593 4.876122 5.365392 9.458075 7.524593 9.142291 2.860965 2.801680 4.118960 2.115801 5.449082 1.088696 5.950332 6.511814 7.319100 7.780876 8.134456 4.668836 7.058795 7.932966 4.747072 9.697581 10.037834 9.921066 8.251246 7.747092 6.511564 1.789067 1.774684 0.000000 4.417051 6.250713 8.723142 7.089948 3.844010 4.607553 5.661964 3.022388 3.833290 4.362738 6.185355 6.667785 3.922115 5.392858 7.175080 6.508664 7.518635 3.066125 3.033809 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401970 2.994340 4.520727 7.437188 4.052899 7.142158 8.174729 7.218683 7.597521 6.373203 6.135809 6.305471 5.798442 5.471120 0.000000 5.368682 7.189171 9.731157 8.947005 6.150682 3.998336 7.169462 4.773836 2.745370 6.372209 6.450514 7.592152 6.043826 6.775450 7.199666 5.904377 8.829292 4.956778 3.974896 2.693357 4.567795 2.154076 5.980819 3.404154 1.084873 3.877859 2.156806 3.404426 3.949228 7.074700 8.032527 6.786146 6.663864 8.020182 7.739531 6.812431 5.164781 5.662353 6.175992 6.600776 6.494561 4.301900 0.000000 4.324612 7.612836 8.581832 6.850042 6.093548 6.724053 6.311671 4.714850 5.644701 4.887378 6.198764 6.941961 5.228138 6.562231 6.691196 6.846231 7.442013 5.266347 5.314083 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373672 4.750792 7.894916 5.513065 6.486888 7.780777 6.488950 7.909262 6.558436 6.868226 8.637668 8.240234 7.880295 2.471966 4.963365 0.000000 5.295539 8.407032 9.607186 8.760192 7.764672 6.329404 7.697445 5.996402 4.977006 6.746150 6.466488 7.837838 6.968043 7.744456 6.718842 6.278869 8.766805 6.556699 5.909140 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081265 7.226873 8.462530 7.752585 5.956612 7.619825 7.064248 7.162661 5.395571 6.454299 8.551801 8.830818 8.630214 4.964877 2.481110 4.302582 0.000000 4.791745 8.592287 9.039712 7.753963 7.744681 7.399218 7.311129 5.974536 6.082189 6.093867 6.340032 7.528486 6.630328 7.652300 6.447158 6.739254 8.094541 6.678897 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253634 6.201699 8.396139 7.230525 5.854386 7.491388 6.399211 7.704710 6.105103 7.015336 9.563237 9.499364 9.193084 4.297363 4.301960 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0015,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0922,2.7992;1.6216,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4557,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.3369;-1.0652,5.0204,-.917; 0.2726365 0.1133970 0.0914602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028258 2.267295 0.000000 5.388950 3.982716 8.327567 7.102763 0.000000 7.142231 6.804388 11.075406 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199207 3.258696 6.742777 5.592439 2.275910 4.577167 3.290579 0.000000 6.431016 6.948471 10.674001 9.661665 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473807 3.037352 4.290476 7.110009 1.460853 2.571359 6.691815 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193739 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697562 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739989 1.382108 2.569829 6.688951 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505778 7.818458 9.449787 3.735911 5.692523 8.750946 3.948463 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357393 4.709822 6.351970 7.606853 3.191686 4.352898 7.128414 3.663744 1.537148 2.560011 4.179793 3.469867 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631319 9.645172 3.259794 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544171 3.891540 7.984821 6.810815 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535088 6.880624 0.000000 5.252060 5.022013 9.098597 8.000444 2.379786 2.218736 5.666350 2.420077 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091360 8.022436 1.486745 0.000000 5.220714 5.959457 9.487276 8.381719 3.720823 2.171061 6.267812 3.112663 1.317485 5.405232 6.519597 7.166628 4.535727 5.555999 7.670834 6.184202 8.420198 2.675331 1.440424 0.000000 6.543682 5.723888 10.209989 9.227130 2.964081 1.344400 6.762607 3.643949 2.248747 6.214947 7.546413 7.840232 4.903178 5.682835 8.908061 7.057843 9.179947 2.525235 1.374048 2.216952 0.000000 4.469140 6.311528 9.013494 7.817051 4.538430 3.579912 6.077756 3.295532 2.404765 5.024860 5.970039 6.819921 4.573589 5.682760 6.915010 5.832699 7.938906 3.397996 2.650949 1.480003 3.675091 0.000000 7.552795 5.876712 10.772827 9.878511 3.135407 2.412268 7.300110 4.473483 3.634803 6.958478 8.373289 8.444165 5.492175 6.066783 9.817836 7.837851 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131797 6.451566 8.673378 7.189803 4.522817 4.597102 5.801275 3.273798 3.562714 4.528591 5.889696 6.618249 4.281288 5.612058 6.763193 6.112958 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733777 6.992732 9.268065 8.283466 5.790953 4.267868 6.685626 4.300921 2.945827 5.724483 6.058828 7.168429 5.509264 6.412543 6.787547 5.769284 8.296328 4.593938 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081821 7.234620 8.599129 7.063107 5.752779 5.886601 6.173291 4.258704 4.729147 4.826861 5.902925 6.780910 5.011698 6.280263 6.482492 6.322154 7.485416 4.779623 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685821 7.717198 9.193739 8.168373 6.792035 5.634495 7.006067 5.087344 4.285795 5.958295 6.067670 7.314248 6.089814 7.000469 6.504123 5.987516 8.257375 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369350 7.829834 8.863282 7.574233 6.778513 6.324326 6.768388 5.071945 5.023388 5.548260 5.990971 7.128080 5.873113 6.942136 6.346562 6.261168 7.861074 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685435 5.665845 3.177959 4.520971 3.488246 1.012986 4.038154 2.729837 3.870205 4.361980 2.101444 2.978356 5.174494 3.797594 5.620619 2.071269 2.577691 2.814800 3.837846 2.715347 4.876054 2.893605 3.491130 3.759564 4.233568 4.349186 0.000000 2.442738 4.161076 4.574155 2.682730 4.770221 7.807769 2.160940 3.325235 7.352924 1.087480 3.446193 3.056287 2.278106 2.956528 4.375691 4.591220 3.318430 4.441132 5.625338 6.039655 6.901560 5.555577 7.639090 4.804056 6.313739 4.933233 6.407301 5.771213 3.571732 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958170 2.078015 4.927946 8.714863 3.368519 2.188505 1.092690 4.011143 2.763951 3.128963 2.568132 2.177005 6.074617 7.113341 7.621561 8.082078 7.425740 8.554999 7.381476 7.736799 7.650251 7.989301 7.948568 4.878903 4.024764 0.000000 3.850384 3.087931 6.180969 4.746267 2.436234 6.206812 2.763912 2.064012 6.164478 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234068 5.023219 2.564152 4.019635 4.952565 5.059562 5.106415 5.476296 4.655572 6.202693 5.440639 6.807151 6.475369 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167944 9.313499 4.533036 5.945056 8.499756 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264463 7.761113 7.502677 8.922247 6.634883 9.941314 6.578371 6.298251 6.188316 5.886643 5.827622 5.268929 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861212 8.500936 10.185526 4.191199 6.458019 9.561696 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786638 2.970082 7.781950 8.507186 8.517962 9.616710 7.854024 10.436482 7.780056 7.699029 7.553849 7.466730 7.392150 5.984187 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915145 8.082509 9.973106 3.897946 6.003204 9.234968 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144923 8.087521 9.391335 7.238183 10.320382 6.875809 7.196428 6.457786 6.793916 6.411879 5.570051 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203796 8.473480 3.778234 5.328537 8.064409 4.521229 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463841 7.038337 7.180086 7.919626 6.887129 8.596495 7.207097 6.762758 7.398446 6.963493 7.280113 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692977 7.353384 4.060119 4.591697 6.731025 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728255 6.036209 5.882087 6.990867 5.403995 7.913517 5.810955 5.102437 5.930194 5.235718 5.655459 3.835869 5.129470 3.645827 5.801254 2.537298 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855291 5.030363 5.480074 6.822006 2.928039 3.658964 6.502691 3.465139 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720084 5.306793 5.579121 6.185967 5.471098 6.859289 5.846092 5.583470 6.293252 6.047132 6.387339 3.220822 4.506192 2.641259 4.609482 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044020 6.120387 11.121682 10.426437 4.005385 2.676880 7.758946 5.106593 3.978566 7.560042 8.683291 8.796381 6.121419 6.481266 10.118221 7.967550 10.213389 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851286 8.481095 5.395502 8.332808 8.791421 6.221416 10.207642 10.662015 10.715639 8.635036 8.011191 6.964389 0.000000 8.389595 6.832036 11.691113 10.674150 3.692455 2.750680 8.173341 5.268054 4.021000 7.741344 9.327385 9.377418 6.269337 6.966679 10.762787 8.863253 10.666516 3.947775 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643883 8.005598 8.424347 5.714325 8.329496 9.535268 6.120032 10.880721 11.420408 11.213462 9.650625 8.923565 7.901693 1.768414 0.000000 7.230854 5.131325 10.119847 9.225601 2.434505 3.313930 6.642233 4.084420 4.363127 6.407773 7.966490 7.850561 4.876127 5.365369 9.458028 7.524518 9.142273 2.860967 2.801678 4.118959 2.115801 5.449079 1.088696 5.950337 6.511804 7.319102 7.780866 8.134451 4.668831 7.058814 7.932920 4.747101 9.697528 10.037779 9.921036 8.251161 7.747011 6.511483 1.789067 1.774683 0.000000 4.417111 6.250743 8.723196 7.089994 3.844025 4.607545 5.662006 3.022416 3.833279 4.362783 6.185411 6.667834 3.922143 5.392892 7.175142 6.508714 7.518685 3.066144 3.033817 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994372 4.520770 7.437235 4.052909 7.142221 8.174789 7.218747 7.597570 6.373255 6.135849 6.305476 5.798425 5.471132 0.000000 5.368601 7.189147 9.731081 8.946921 6.150665 3.998346 7.169403 4.773801 2.745386 6.372147 6.450433 7.592081 6.043784 6.775411 7.199573 5.904305 8.829213 4.956757 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949187 7.074635 8.032463 6.786108 6.663765 8.020090 7.739436 6.812360 5.164703 5.662294 6.175989 6.600784 6.494545 4.301900 0.000000 4.324677 7.612862 8.581886 6.850069 6.093552 6.724049 6.311701 4.714859 5.644696 4.887402 6.198834 6.942010 5.228144 6.562254 6.691280 6.846305 7.442057 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373686 4.750802 7.894967 5.513044 6.486984 7.780861 6.489029 7.909338 6.558522 6.868285 8.637673 8.240220 7.880301 2.471967 4.963366 0.000000 5.295458 8.407011 9.607107 8.760088 7.764652 6.329412 7.697383 5.996365 4.977017 6.746078 6.466419 7.837769 6.967994 7.744417 6.718758 6.278828 8.766718 6.556678 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081225 7.226788 8.462474 7.752531 5.956529 7.619747 7.064149 7.162625 5.395537 6.454270 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791731 8.592288 9.039695 7.753906 7.744669 7.399221 7.311105 5.974517 6.082192 6.093830 6.340037 7.528473 6.630297 7.652287 6.447167 6.739285 8.094510 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253616 6.201641 8.396137 7.230477 5.854412 7.491402 6.399201 7.704746 6.105152 7.015362 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982743 8.327572 7.102752 0.000000 7.142254 6.804393 11.075425 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734969 0.000000 3.199213 3.258696 6.742782 5.592443 2.275909 4.577168 3.290582 0.000000 6.431038 6.948470 10.674019 9.661682 4.625239 1.404520 7.481196 4.340925 0.000000 1.851564 3.293841 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940026 3.309002 3.276948 6.362404 8.193771 2.419780 4.298645 7.631881 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697582 1.458099 4.434686 8.336699 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405988 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715159 6.739995 1.382108 2.569830 6.688955 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818467 9.449824 3.735911 5.692532 8.750977 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357388 4.709824 6.351999 7.606896 3.191687 4.352911 7.128446 3.663746 1.537148 2.560012 4.179797 3.469868 2.515956 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062045 2.501804 5.631325 9.645190 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544177 3.891554 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495057 7.041084 5.535114 6.880628 0.000000 5.252072 5.022020 9.098609 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403792 6.744859 3.769562 4.738045 7.733189 6.091390 8.022446 1.486745 0.000000 5.220731 5.959457 9.487289 8.381733 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519617 7.166642 4.535732 5.556003 7.670856 6.184225 8.420213 2.675332 1.440424 0.000000 6.543699 5.723898 10.210005 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546442 7.840250 4.903176 5.682842 8.908092 7.057887 9.179959 2.525234 1.374049 2.216952 0.000000 4.469156 6.311524 9.013506 7.817073 4.538433 3.579911 6.077766 3.295540 2.404764 5.024876 5.970051 6.819932 4.573600 5.682764 6.915023 5.832705 7.938922 3.398000 2.650950 1.480003 3.675092 0.000000 7.552812 5.876730 10.772845 9.878511 3.135404 2.412267 7.300118 4.473483 3.634803 6.958478 8.373321 8.444186 5.492171 6.066793 9.817871 7.837903 9.786676 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673362 7.189800 4.522815 4.597104 5.801264 3.273793 3.562717 4.528584 5.889672 6.618232 4.281287 5.612048 6.763166 6.112931 7.522813 3.532608 3.253399 2.508115 4.449106 1.404131 5.814320 0.000000 4.733824 6.992739 9.268105 8.283520 5.790964 4.267863 6.685659 4.300943 2.945820 5.724523 6.058867 7.168466 5.509291 6.412563 6.787593 5.769311 8.296373 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423328 0.000000 4.081798 7.234607 8.599113 7.063114 5.752782 5.886602 6.173286 4.258705 4.729149 4.826863 5.902894 6.780893 5.011705 6.280257 6.482456 6.322114 7.485408 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685868 7.717204 9.193781 8.168437 6.792047 5.634491 7.006104 5.087367 4.285788 5.958341 6.067704 7.314285 6.089845 7.000490 6.504164 5.987529 8.257425 5.607045 5.009210 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369364 7.829831 8.863297 7.574275 6.778522 6.324325 6.768406 5.071960 5.023386 5.548290 5.990970 7.128091 5.873136 6.942145 6.346560 6.261147 7.861098 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653509 6.685444 5.665860 3.177958 4.520974 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174509 3.797604 5.620631 2.071269 2.577692 2.814805 3.837848 2.715355 4.876056 2.893596 3.491155 3.759561 4.233592 4.349199 0.000000 2.442739 4.161076 4.574155 2.682731 4.770202 7.807770 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441124 5.625336 6.039664 6.901556 5.555597 7.639079 4.804057 6.313785 4.933249 6.407358 5.771258 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460513 8.958192 2.078015 4.927952 8.714880 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074630 7.113356 7.621573 8.082100 7.425747 8.555027 7.381457 7.736828 7.650230 7.989327 7.948571 4.878907 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223537 6.100997 5.234071 5.023216 2.564144 4.019629 4.952568 5.059550 5.106431 5.476277 4.655585 6.202723 5.440664 6.807189 6.475406 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313542 4.533036 5.945066 8.499793 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761139 7.502702 8.922284 6.634896 9.941356 6.578341 6.298298 6.188271 5.886681 5.827610 5.268946 5.001356 4.040965 6.660081 0.000000 3.774482 5.659901 2.824186 3.861210 8.500949 10.185566 4.191199 6.458029 9.561729 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781965 8.507210 8.517985 9.616745 7.854036 10.436522 7.780029 7.699072 7.553812 7.466766 7.392144 5.984201 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915147 8.082508 9.973135 3.897945 6.003210 9.234996 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366662 8.144938 8.087540 9.391358 7.238199 10.320405 6.875785 7.196479 6.457758 6.793968 6.411890 5.570066 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128436 4.179315 5.053665 7.203828 8.473527 3.778237 5.328551 8.064442 4.521231 2.167101 2.858639 5.048274 4.087727 2.729771 1.096631 4.038302 6.463868 7.038370 7.180110 7.919673 6.887134 8.596553 7.207069 6.762782 7.398404 6.963501 7.280089 4.836309 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581531 5.223766 5.457534 6.693006 7.353435 4.060120 4.591711 6.731062 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728281 6.036242 5.882113 6.990916 5.403999 7.913575 5.810922 5.102462 5.930144 5.235723 5.655426 3.835879 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480109 6.822047 2.928040 3.658979 6.502719 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720113 5.306825 5.579142 6.186010 5.471102 6.859343 5.846069 5.583490 6.293219 6.047139 6.387320 3.220828 4.506195 2.641256 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044032 6.120383 11.121691 10.426428 4.005372 2.676886 7.758942 5.106581 3.978569 7.560032 8.683317 8.796391 6.121401 6.481259 10.118253 7.967596 10.213391 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395492 8.332789 8.791436 6.221382 10.207683 10.662051 10.715660 8.635089 8.011247 6.964433 0.000000 8.389615 6.832067 11.691137 10.674157 3.692468 2.750671 8.173358 5.268063 4.020995 7.741352 9.327420 9.377445 6.269345 6.966700 10.762822 8.863306 10.666534 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252443 6.690386 7.643891 8.005597 8.424351 5.714333 8.329494 9.535302 6.120029 10.880761 11.420449 11.213487 9.650684 8.923621 7.901749 1.768414 0.000000 7.230873 5.131359 10.119870 9.225600 2.434497 3.313930 6.642246 4.084421 4.363127 6.407774 7.966529 7.850588 4.876124 5.365388 9.458067 7.524580 9.142288 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780874 8.134456 4.668836 7.058799 7.932957 4.747077 9.697573 10.037825 9.921061 8.251231 7.747078 6.511550 1.789067 1.774684 0.000000 4.417064 6.250720 8.723156 7.089961 3.844015 4.607551 5.661974 3.022394 3.833287 4.362749 6.185367 6.667796 3.922123 5.392866 7.175093 6.508673 7.518648 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994346 4.520740 7.437198 4.052904 7.142170 8.174741 7.218696 7.597530 6.373212 6.135816 6.305472 5.798440 5.471123 0.000000 5.368666 7.189161 9.731139 8.946988 6.150678 3.998339 7.169448 4.773828 2.745374 6.372196 6.450495 7.592135 6.043816 6.775439 7.199646 5.904358 8.829275 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404154 1.084873 3.877859 2.156806 3.404426 3.949218 7.074688 8.032510 6.786138 6.663843 8.020161 7.739512 6.812411 5.164760 5.662335 6.175990 6.600777 6.494557 4.301900 0.000000 4.324626 7.612843 8.581847 6.850053 6.093551 6.724052 6.311680 4.714853 5.644699 4.887386 6.198778 6.941973 5.228141 6.562238 6.691213 6.846245 7.442026 5.266349 5.314084 4.655317 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373675 4.750799 7.894928 5.513065 6.486907 7.780794 6.488967 7.909276 6.558451 6.868236 8.637669 8.240232 7.880296 2.471966 4.963365 0.000000 5.295523 8.407023 9.607169 8.760172 7.764668 6.329406 7.697432 5.996393 4.977008 6.746137 6.466472 7.837822 6.968033 7.744446 6.718823 6.278855 8.766787 6.556695 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403386 1.085622 2.157133 5.081256 7.226859 8.462515 7.752575 5.956593 7.619807 7.064228 7.162648 5.395558 6.454288 8.551800 8.830818 8.630211 4.964877 2.481110 4.302582 0.000000 4.791742 8.592286 9.039710 7.753956 7.744679 7.399219 7.311126 5.974532 6.082190 6.093862 6.340032 7.528484 6.630323 7.652298 6.447159 6.739257 8.094537 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253629 6.201692 8.396138 7.230518 5.854389 7.491389 6.399210 7.704713 6.105108 7.015337 9.563237 9.499364 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9768,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309833 0.000000 4.638647 5.243724 0.000000 3.597637 5.028259 2.267295 0.000000 5.388950 3.982710 8.327566 7.102766 0.000000 7.142228 6.804383 11.075400 10.126924 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772607 7.734955 0.000000 3.199205 3.258696 6.742776 5.592439 2.275910 4.577166 3.290578 0.000000 6.431013 6.948467 10.673997 9.661663 4.625241 1.404520 7.481182 4.340920 0.000000 1.851564 3.293842 4.473808 3.037353 4.290477 7.110008 1.460853 2.571359 6.691814 0.000000 1.897130 3.940028 3.309006 3.276945 6.362389 8.193732 2.419779 4.298633 7.631848 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130991 8.697556 1.458099 4.434679 8.336676 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781079 5.944650 2.111065 1.433586 5.772224 1.561894 3.779811 3.463975 0.000000 3.304531 1.214220 4.758654 4.116506 3.715141 6.739986 1.382108 2.569829 6.688948 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818456 9.449779 3.735911 5.692522 8.750939 3.948463 1.533089 2.600640 5.193117 4.756979 0.000000 2.806444 3.733981 4.357393 4.709822 6.351964 7.606841 3.191686 4.352895 7.128404 3.663744 1.537148 2.560012 4.179792 3.469866 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229204 10.062024 2.501803 5.631319 9.645169 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891536 7.984819 6.810817 1.235257 3.643650 4.453904 1.363587 3.730520 3.818781 5.627475 5.682821 2.443544 3.495047 7.041069 5.535082 6.880623 0.000000 5.252058 5.022009 9.098594 8.000444 2.379786 2.218736 5.666348 2.420077 2.275991 4.966741 6.403767 6.744842 3.769561 4.738036 7.733163 6.091351 8.022434 1.486745 0.000000 5.220712 5.959454 9.487273 8.381718 3.720823 2.171061 6.267810 3.112662 1.317485 5.405231 6.519593 7.166625 4.535727 5.555997 7.670829 6.184195 8.420196 2.675330 1.440424 0.000000 6.543679 5.723882 10.209984 9.227130 2.964082 1.344400 6.762604 3.643949 2.248747 6.214947 7.546407 7.840227 4.903178 5.682831 8.908054 7.057832 9.179943 2.525236 1.374048 2.216952 0.000000 4.469139 6.311526 9.013493 7.817050 4.538429 3.579912 6.077754 3.295530 2.404765 5.024859 5.970037 6.819919 4.573588 5.682759 6.915007 5.832695 7.938905 3.397996 2.650949 1.480003 3.675091 0.000000 7.552792 5.876704 10.772822 9.878511 3.135408 2.412268 7.300107 4.473483 3.634803 6.958478 8.373281 8.444159 5.492175 6.066779 9.817829 7.837838 9.786660 3.235516 2.631024 3.696266 1.486243 5.137487 0.000000 4.131803 6.451569 8.673385 7.189809 4.522818 4.597101 5.801279 3.273799 3.562713 4.528596 5.889702 6.618254 4.281291 5.612061 6.763199 6.112962 7.522831 3.532613 3.253402 2.508115 4.449106 1.404131 5.814319 0.000000 4.733769 6.992727 9.268056 8.283459 5.790951 4.267869 6.685619 4.300916 2.945829 5.724476 6.058818 7.168421 5.509259 6.412537 6.787537 5.769274 8.296320 4.593936 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081828 7.234623 8.599137 7.063113 5.752780 5.886601 6.173295 4.258704 4.729147 4.826865 5.902932 6.780916 5.011699 6.280266 6.482501 6.322160 7.485423 4.779624 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685814 7.717194 9.193731 8.168365 6.792033 5.634496 7.006061 5.087339 4.285797 5.958288 6.067662 7.314241 6.089808 7.000464 6.504115 5.987510 8.257367 5.607029 5.009205 3.777657 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369350 7.829834 8.863282 7.574231 6.778512 6.324327 6.768387 5.071942 5.023389 5.548258 5.990972 7.128080 5.873110 6.942135 6.346563 6.261170 7.861073 5.686772 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708975 3.653522 6.685433 5.665844 3.177959 4.520970 3.488245 1.012987 4.038153 2.729836 3.870202 4.361978 2.101444 2.978356 5.174491 3.797591 5.620618 2.071269 2.577691 2.814799 3.837845 2.715345 4.876054 2.893607 3.491124 3.759565 4.233562 4.349184 0.000000 2.442738 4.161076 4.574156 2.682731 4.770225 7.807770 2.160940 3.325235 7.352925 1.087480 3.446194 3.056288 2.278106 2.956528 4.375692 4.591220 3.318431 4.441134 5.625340 6.039656 6.901563 5.555576 7.639092 4.804061 6.313733 4.933237 6.407294 5.771210 3.571731 0.000000 3.664896 2.970978 2.505408 3.245172 6.460492 8.958162 2.078015 4.927945 8.714857 3.368519 2.188505 1.092690 4.011142 2.763951 3.128963 2.568132 2.177005 6.074613 7.113335 7.621556 8.082071 7.425737 8.554990 7.381481 7.736790 7.650257 7.989293 7.948568 4.878901 4.024764 0.000000 3.850384 3.087932 6.180971 4.746269 2.436237 6.206814 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091821 2.223539 6.100999 5.234067 5.023221 2.564154 4.019636 4.952565 5.059565 5.106413 5.476300 4.655573 6.202688 5.440638 6.807145 6.475365 2.945741 2.511766 4.744191 0.000000 3.010241 6.055932 4.250999 4.477280 8.167942 9.313490 4.533036 5.945054 8.499748 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264461 7.761108 7.502672 8.922239 6.634880 9.941306 6.578378 6.298241 6.188326 5.886635 5.827624 5.268926 5.001359 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861211 8.500933 10.185517 4.191199 6.458017 9.561689 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970082 7.781946 8.507181 8.517956 9.616702 7.854021 10.436472 7.780062 7.699019 7.553858 7.466723 7.392152 5.984184 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082509 9.973100 3.897946 6.003202 9.234963 3.939042 2.181422 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366654 8.144920 8.087518 9.391331 7.238181 10.320376 6.875816 7.196418 6.457795 6.793907 6.411879 5.570048 4.089043 3.599503 6.159135 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203788 8.473467 3.778234 5.328534 8.064398 4.521229 2.167101 2.858638 5.048268 4.087724 2.729771 1.096631 4.038303 6.463834 7.038328 7.180078 7.919613 6.887124 8.596480 7.207100 6.762748 7.398452 6.963486 7.280114 4.836297 5.400484 2.499362 6.057357 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223772 5.457530 6.692971 7.353371 4.060119 4.591694 6.731014 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728248 6.036199 5.882079 6.990855 5.403990 7.913504 5.810958 5.102426 5.930201 5.235711 5.655462 3.835865 5.129470 3.645827 5.801253 2.537298 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480066 6.821994 2.928038 3.658960 6.502681 3.465139 2.193253 2.753127 3.570380 2.769768 3.481866 1.092793 4.278681 4.720077 5.306784 5.579113 6.185955 5.471094 6.859276 5.846095 5.583461 6.293257 6.047127 6.387340 3.220819 4.506192 2.641258 4.609481 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044015 6.120378 11.121673 10.426433 4.005385 2.676880 7.758941 5.106593 3.978567 7.560040 8.683280 8.796372 6.121419 6.481261 10.118210 7.967534 10.213382 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479172 7.903460 7.851285 8.481094 5.395501 8.332809 8.791409 6.221419 10.207629 10.662001 10.715630 8.635018 8.011175 6.964373 0.000000 8.389593 6.832029 11.691109 10.674152 3.692457 2.750680 8.173339 5.268054 4.021000 7.741345 9.327379 9.377413 6.269338 6.966675 10.762781 8.863242 10.666514 3.947776 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690389 7.643883 8.005598 8.424347 5.714325 8.329500 9.535260 6.120037 10.880714 11.420400 11.213459 9.650611 8.923552 7.901681 1.768414 0.000000 7.230852 5.131317 10.119842 9.225602 2.434505 3.313930 6.642230 4.084420 4.363127 6.407774 7.966484 7.850556 4.876127 5.365365 9.458022 7.524506 9.142270 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950337 6.511803 7.319102 7.780864 8.134451 4.668831 7.058816 7.932912 4.747105 9.697520 10.037771 9.921031 8.251148 7.746999 6.511471 1.789067 1.774683 0.000000 4.417123 6.250748 8.723207 7.090007 3.844029 4.607544 5.662015 3.022421 3.833278 4.362794 6.185421 6.667845 3.922150 5.392899 7.175154 6.508721 7.518697 3.066148 3.033818 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994378 4.520781 7.437244 4.052913 7.142232 8.174800 7.218759 7.597577 6.373261 6.135855 6.305477 5.798425 5.471133 0.000000 5.368589 7.189139 9.731067 8.946909 6.150662 3.998348 7.169393 4.773795 2.745389 6.372137 6.450418 7.592068 6.043777 6.775403 7.199556 5.904288 8.829200 4.956754 3.974886 2.693358 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949179 7.074626 8.032449 6.786102 6.663749 8.020074 7.739420 6.812343 5.164685 5.662279 6.175988 6.600785 6.494544 4.301900 0.000000 4.324690 7.612868 8.581900 6.850081 6.093554 6.724049 6.311710 4.714861 5.644695 4.887411 6.198847 6.942022 5.228147 6.562260 6.691296 6.846317 7.442070 5.266354 5.314087 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373689 4.750810 7.894978 5.513045 6.487001 7.780877 6.489046 7.909350 6.558533 6.868294 8.637674 8.240221 7.880301 2.471967 4.963366 0.000000 5.295446 8.407005 9.607094 8.760075 7.764650 6.329414 7.697373 5.996359 4.977019 6.746068 6.466407 7.837757 6.967987 7.744409 6.718744 6.278817 8.766705 6.556675 5.909131 4.644165 6.780487 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081218 7.226778 8.462463 7.752523 5.956515 7.619734 7.064135 7.162614 5.395526 6.454262 8.551799 8.830823 8.630198 4.964877 2.481111 4.302582 0.000000 4.791730 8.592288 9.039695 7.753904 7.744668 7.399221 7.311104 5.974514 6.082193 6.093827 6.340039 7.528474 6.630294 7.652287 6.447170 6.739289 8.094509 6.678885 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253614 6.201637 8.396138 7.230472 5.854416 7.491406 6.399202 7.704750 6.105157 7.015365 9.563239 9.499360 9.193078 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8141;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726360 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638646 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982744 8.327572 7.102752 0.000000 7.142254 6.804391 11.075424 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258696 6.742782 5.592444 2.275910 4.577168 3.290582 0.000000 6.431039 6.948469 10.674019 9.661683 4.625239 1.404520 7.481196 4.340925 0.000000 1.851564 3.293842 4.473808 3.037355 4.290468 7.110016 1.460854 2.571362 6.691827 0.000000 1.897130 3.940026 3.309001 3.276949 6.362405 8.193771 2.419780 4.298645 7.631880 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697581 1.458099 4.434686 8.336698 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405989 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715159 6.739994 1.382108 2.569830 6.688954 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818467 9.449823 3.735911 5.692532 8.750977 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357387 4.709824 6.351999 7.606895 3.191688 4.352911 7.128445 3.663746 1.537148 2.560012 4.179797 3.469869 2.515957 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062045 2.501804 5.631325 9.645191 3.259796 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544177 3.891553 7.984828 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495057 7.041085 5.535114 6.880628 0.000000 5.252073 5.022019 9.098609 8.000450 2.379785 2.218736 5.666357 2.420079 2.275991 4.966745 6.403792 6.744859 3.769562 4.738045 7.733189 6.091390 8.022446 1.486745 0.000000 5.220732 5.959456 9.487290 8.381735 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519617 7.166642 4.535732 5.556002 7.670856 6.184224 8.420213 2.675332 1.440424 0.000000 6.543699 5.723897 10.210004 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546442 7.840249 4.903176 5.682841 8.908092 7.057886 9.179959 2.525234 1.374049 2.216952 0.000000 4.469157 6.311523 9.013507 7.817075 4.538434 3.579911 6.077767 3.295540 2.404764 5.024877 5.970051 6.819932 4.573601 5.682764 6.915024 5.832704 7.938923 3.398001 2.650951 1.480003 3.675092 0.000000 7.552812 5.876728 10.772844 9.878511 3.135404 2.412267 7.300118 4.473483 3.634803 6.958478 8.373321 8.444185 5.492170 6.066792 9.817871 7.837902 9.786675 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673362 7.189802 4.522816 4.597104 5.801265 3.273793 3.562718 4.528585 5.889672 6.618232 4.281288 5.612048 6.763166 6.112929 7.522814 3.532609 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733826 6.992739 9.268106 8.283523 5.790965 4.267863 6.685661 4.300944 2.945820 5.724525 6.058868 7.168467 5.509293 6.412563 6.787595 5.769310 8.296375 4.593952 3.789049 2.495667 4.639917 1.403886 6.107633 2.423329 0.000000 4.081798 7.234607 8.599115 7.063117 5.752782 5.886602 6.173287 4.258705 4.729149 4.826865 5.902894 6.780894 5.011706 6.280257 6.482455 6.322112 7.485410 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685871 7.717204 9.193783 8.168441 6.792048 5.634491 7.006105 5.087368 4.285788 5.958344 6.067705 7.314286 6.089847 7.000490 6.504165 5.987528 8.257427 5.607045 5.009211 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369365 7.829831 8.863299 7.574279 6.778522 6.324325 6.768408 5.071960 5.023386 5.548292 5.990970 7.128092 5.873138 6.942146 6.346560 6.261146 7.861101 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653508 6.685444 5.665860 3.177958 4.520974 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174509 3.797604 5.620631 2.071269 2.577692 2.814805 3.837848 2.715355 4.876055 2.893595 3.491156 3.759561 4.233593 4.349199 0.000000 2.442739 4.161076 4.574155 2.682732 4.770202 7.807771 2.160940 3.325236 7.352934 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591222 3.318431 4.441124 5.625337 6.039665 6.901556 5.555599 7.639078 4.804059 6.313788 4.933251 6.407362 5.771261 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460512 8.958190 2.078015 4.927952 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074630 7.113356 7.621573 8.082099 7.425747 8.555025 7.381457 7.736829 7.650230 7.989328 7.948571 4.878906 4.024764 0.000000 3.850384 3.087931 6.180968 4.746262 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100997 5.234072 5.023216 2.564144 4.019629 4.952569 5.059550 5.106433 5.476276 4.655586 6.202724 5.440666 6.807191 6.475408 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313542 4.533036 5.945066 8.499793 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761139 7.502703 8.922284 6.634896 9.941356 6.578340 6.298299 6.188270 5.886682 5.827610 5.268946 5.001356 4.040965 6.660081 0.000000 3.774482 5.659901 2.824185 3.861210 8.500949 10.185565 4.191199 6.458029 9.561729 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781965 8.507210 8.517984 9.616745 7.854036 10.436521 7.780029 7.699073 7.553811 7.466767 7.392144 5.984201 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915148 8.082508 9.973135 3.897945 6.003210 9.234997 3.939039 2.181423 2.864346 5.371652 5.100158 1.091261 3.476098 2.611984 7.366662 8.144939 8.087541 9.391358 7.238199 10.320405 6.875785 7.196481 6.457758 6.793970 6.411892 5.570066 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179315 5.053665 7.203829 8.473526 3.778237 5.328551 8.064440 4.521232 2.167101 2.858639 5.048274 4.087727 2.729771 1.096631 4.038302 6.463868 7.038369 7.180109 7.919672 6.887133 8.596553 7.207067 6.762782 7.398403 6.963501 7.280087 4.836309 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581532 5.223766 5.457534 6.693007 7.353434 4.060120 4.591711 6.731061 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728281 6.036242 5.882112 6.990915 5.403998 7.913575 5.810920 5.102461 5.930141 5.235722 5.655424 3.835879 5.129471 3.645827 5.801258 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480110 6.822046 2.928041 3.658979 6.502718 3.465143 2.193253 2.753126 3.570387 2.769771 3.481866 1.092793 4.278680 4.720114 5.306824 5.579141 6.186010 5.471101 6.859342 5.846068 5.583489 6.293217 6.047138 6.387319 3.220828 4.506195 2.641256 4.609488 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044031 6.120379 11.121687 10.426425 4.005371 2.676886 7.758939 5.106579 3.978569 7.560030 8.683315 8.796388 6.121399 6.481255 10.118251 7.967594 10.213388 4.007652 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903456 7.851285 8.481092 5.395491 8.332787 8.791432 6.221379 10.207681 10.662049 10.715658 8.635086 8.011245 6.964431 0.000000 8.389616 6.832066 11.691137 10.674158 3.692469 2.750670 8.173359 5.268064 4.020994 7.741353 9.327421 9.377445 6.269346 6.966700 10.762823 8.863306 10.666535 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005597 8.424351 5.714333 8.329495 9.535301 6.120030 10.880761 11.420449 11.213488 9.650684 8.923621 7.901749 1.768414 0.000000 7.230873 5.131358 10.119869 9.225600 2.434496 3.313930 6.642245 4.084421 4.363127 6.407773 7.966529 7.850587 4.876123 5.365387 9.458067 7.524581 9.142287 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511813 7.319100 7.780874 8.134456 4.668836 7.058798 7.932956 4.747076 9.697573 10.037825 9.921061 8.251232 7.747079 6.511550 1.789067 1.774684 0.000000 4.417063 6.250719 8.723156 7.089962 3.844015 4.607552 5.661974 3.022393 3.833288 4.362750 6.185366 6.667796 3.922123 5.392866 7.175092 6.508672 7.518648 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994345 4.520741 7.437198 4.052905 7.142169 8.174740 7.218696 7.597529 6.373209 6.135815 6.305472 5.798441 5.471122 0.000000 5.368668 7.189161 9.731141 8.946991 6.150679 3.998338 7.169450 4.773829 2.745373 6.372199 6.450497 7.592136 6.043818 6.775440 7.199647 5.904358 8.829277 4.956774 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949219 7.074691 8.032510 6.786140 6.663845 8.020162 7.739514 6.812410 5.164760 5.662335 6.175990 6.600777 6.494558 4.301900 0.000000 4.324625 7.612843 8.581848 6.850056 6.093551 6.724052 6.311680 4.714852 5.644700 4.887387 6.198777 6.941973 5.228142 6.562238 6.691212 6.846243 7.442028 5.266349 5.314084 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373674 4.750802 7.894928 5.513066 6.486905 7.780793 6.488967 7.909274 6.558448 6.868235 8.637669 8.240233 7.880296 2.471966 4.963365 0.000000 5.295526 8.407024 9.607171 8.760176 7.764668 6.329406 7.697434 5.996394 4.977008 6.746139 6.466473 7.837824 6.968035 7.744447 6.718825 6.278855 8.766790 6.556695 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081257 7.226862 8.462516 7.752577 5.956595 7.619808 7.064231 7.162647 5.395557 6.454287 8.551800 8.830818 8.630212 4.964877 2.481110 4.302582 0.000000 4.791744 8.592286 9.039712 7.753960 7.744680 7.399219 7.311127 5.974532 6.082190 6.093864 6.340032 7.528485 6.630324 7.652299 6.447160 6.739255 8.094539 6.678896 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253630 6.201695 8.396138 7.230520 5.854389 7.491390 6.399212 7.704712 6.105106 7.015336 9.563237 9.499365 9.193084 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388950 3.982716 8.327567 7.102764 0.000000 7.142232 6.804386 11.075405 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199206 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431016 6.948470 10.674001 9.661666 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193739 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697561 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739988 1.382108 2.569829 6.688950 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449787 3.735911 5.692523 8.750946 3.948462 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733981 4.357392 4.709822 6.351970 7.606852 3.191686 4.352898 7.128413 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891540 7.984821 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535088 6.880624 0.000000 5.252060 5.022012 9.098597 8.000444 2.379786 2.218736 5.666350 2.420078 2.275991 4.966741 6.403772 6.744845 3.769561 4.738039 7.733168 6.091359 8.022436 1.486745 0.000000 5.220715 5.959456 9.487277 8.381720 3.720823 2.171061 6.267812 3.112663 1.317485 5.405233 6.519597 7.166628 4.535728 5.555999 7.670834 6.184201 8.420199 2.675331 1.440424 0.000000 6.543682 5.723886 10.209988 9.227130 2.964081 1.344400 6.762606 3.643949 2.248747 6.214947 7.546413 7.840231 4.903178 5.682834 8.908061 7.057843 9.179946 2.525235 1.374048 2.216952 0.000000 4.469141 6.311527 9.013495 7.817053 4.538430 3.579912 6.077756 3.295532 2.404765 5.024861 5.970039 6.819921 4.573590 5.682760 6.915010 5.832698 7.938907 3.397997 2.650950 1.480003 3.675091 0.000000 7.552795 5.876710 10.772826 9.878511 3.135407 2.412268 7.300109 4.473483 3.634803 6.958478 8.373289 8.444164 5.492174 6.066782 9.817836 7.837851 9.786663 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131797 6.451566 8.673379 7.189805 4.522817 4.597102 5.801275 3.273798 3.562714 4.528592 5.889696 6.618249 4.281289 5.612058 6.763192 6.112957 7.522826 3.532612 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733779 6.992731 9.268066 8.283469 5.790954 4.267867 6.685627 4.300922 2.945827 5.724485 6.058828 7.168430 5.509266 6.412543 6.787548 5.769283 8.296330 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081821 7.234619 8.599130 7.063109 5.752780 5.886601 6.173292 4.258704 4.729147 4.826863 5.902924 6.780910 5.011699 6.280263 6.482491 6.322152 7.485418 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685824 7.717198 9.193741 8.168377 6.792036 5.634495 7.006069 5.087345 4.285795 5.958298 6.067671 7.314250 6.089815 7.000469 6.504125 5.987516 8.257377 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369352 7.829834 8.863284 7.574236 6.778513 6.324326 6.768390 5.071946 5.023388 5.548263 5.990971 7.128081 5.873115 6.942137 6.346562 6.261166 7.861076 5.686774 5.348662 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685435 5.665846 3.177959 4.520971 3.488246 1.012987 4.038154 2.729837 3.870204 4.361980 2.101444 2.978355 5.174494 3.797594 5.620620 2.071269 2.577691 2.814801 3.837846 2.715347 4.876054 2.893604 3.491131 3.759563 4.233568 4.349186 0.000000 2.442738 4.161076 4.574155 2.682731 4.770221 7.807769 2.160940 3.325235 7.352925 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441132 5.625339 6.039657 6.901561 5.555579 7.639089 4.804058 6.313742 4.933236 6.407304 5.771217 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460496 8.958168 2.078015 4.927946 8.714862 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074616 7.113340 7.621560 8.082077 7.425739 8.554998 7.381476 7.736799 7.650251 7.989301 7.948569 4.878902 4.024764 0.000000 3.850384 3.087932 6.180970 4.746268 2.436234 6.206812 2.763912 2.064012 6.164479 2.234019 4.739846 4.208508 1.091821 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952566 5.059562 5.106416 5.476296 4.655573 6.202694 5.440641 6.807153 6.475372 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167945 9.313499 4.533036 5.945056 8.499756 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761114 7.502677 8.922247 6.634883 9.941315 6.578370 6.298252 6.188315 5.886644 5.827621 5.268930 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824195 3.861211 8.500936 10.185526 4.191199 6.458019 9.561696 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786638 2.970081 7.781950 8.507186 8.517962 9.616710 7.854024 10.436481 7.780055 7.699030 7.553848 7.466731 7.392150 5.984187 5.161349 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082508 9.973106 3.897946 6.003204 9.234969 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366655 8.144923 8.087521 9.391335 7.238184 10.320382 6.875809 7.196430 6.457786 6.793919 6.411880 5.570051 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179321 5.053664 7.203796 8.473479 3.778235 5.328537 8.064407 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463841 7.038337 7.180085 7.919625 6.887128 8.596495 7.207095 6.762757 7.398444 6.963491 7.280111 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692978 7.353384 4.060119 4.591697 6.731024 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728255 6.036208 5.882086 6.990867 5.403993 7.913517 5.810952 5.102436 5.930191 5.235716 5.655457 3.835868 5.129470 3.645827 5.801254 2.537299 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480074 6.822005 2.928039 3.658964 6.502690 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720084 5.306792 5.579120 6.185966 5.471097 6.859289 5.846091 5.583469 6.293250 6.047131 6.387337 3.220822 4.506192 2.641258 4.609483 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044019 6.120383 11.121680 10.426435 4.005384 2.676880 7.758944 5.106592 3.978566 7.560041 8.683290 8.796379 6.121418 6.481264 10.118220 7.967549 10.213387 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395501 8.332807 8.791418 6.221414 10.207641 10.662013 10.715638 8.635035 8.011191 6.964387 0.000000 8.389595 6.832036 11.691113 10.674151 3.692456 2.750680 8.173341 5.268054 4.021000 7.741344 9.327385 9.377418 6.269338 6.966679 10.762787 8.863253 10.666516 3.947775 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714325 8.329496 9.535267 6.120033 10.880721 11.420408 11.213462 9.650625 8.923565 7.901693 1.768414 0.000000 7.230854 5.131324 10.119846 9.225601 2.434504 3.313930 6.642232 4.084420 4.363127 6.407773 7.966491 7.850561 4.876126 5.365369 9.458028 7.524518 9.142272 2.860966 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668832 7.058813 7.932920 4.747100 9.697528 10.037779 9.921035 8.251162 7.747012 6.511484 1.789067 1.774683 0.000000 4.417110 6.250742 8.723196 7.089995 3.844026 4.607546 5.662006 3.022415 3.833280 4.362783 6.185409 6.667834 3.922143 5.392891 7.175141 6.508712 7.518685 3.066144 3.033817 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994371 4.520770 7.437234 4.052909 7.142219 8.174787 7.218746 7.597568 6.373252 6.135847 6.305477 5.798426 5.471132 0.000000 5.368604 7.189146 9.731082 8.946924 6.150666 3.998346 7.169405 4.773802 2.745386 6.372149 6.450434 7.592082 6.043786 6.775411 7.199574 5.904305 8.829215 4.956758 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404426 3.949188 7.074637 8.032463 6.786110 6.663767 8.020092 7.739438 6.812359 5.164703 5.662293 6.175989 6.600784 6.494546 4.301900 0.000000 4.324676 7.612862 8.581887 6.850071 6.093553 6.724050 6.311702 4.714858 5.644696 4.887403 6.198832 6.942010 5.228144 6.562254 6.691278 6.846302 7.442058 5.266352 5.314087 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373685 4.750804 7.894966 5.513046 6.486982 7.780859 6.489028 7.909335 6.558518 6.868283 8.637673 8.240222 7.880301 2.471967 4.963366 0.000000 5.295461 8.407011 9.607110 8.760092 7.764653 6.329412 7.697385 5.996366 4.977017 6.746081 6.466420 7.837771 6.967996 7.744418 6.718760 6.278827 8.766721 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157132 5.081226 7.226792 8.462474 7.752533 5.956530 7.619749 7.064152 7.162623 5.395536 6.454270 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791732 8.592288 9.039697 7.753910 7.744670 7.399221 7.311107 5.974517 6.082193 6.093832 6.340037 7.528475 6.630299 7.652288 6.447167 6.739283 8.094512 6.678887 6.417581 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253616 6.201645 8.396137 7.230479 5.854411 7.491402 6.399202 7.704744 6.105149 7.015361 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8774,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1462;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243728 0.000000 3.597646 5.028257 2.267295 0.000000 5.388949 3.982752 8.327573 7.102748 0.000000 7.142258 6.804397 11.075431 10.126939 4.248997 0.000000 2.634602 2.377793 3.561928 2.762412 4.772614 7.734972 0.000000 3.199214 3.258696 6.742783 5.592444 2.275909 4.577169 3.290583 0.000000 6.431042 6.948474 10.674025 9.661685 4.625239 1.404520 7.481199 4.340926 0.000000 1.851564 3.293841 4.473807 3.037354 4.290466 7.110017 1.460853 2.571363 6.691828 0.000000 1.897131 3.940026 3.309001 3.276950 6.362408 8.193779 2.419780 4.298647 7.631888 2.744691 0.000000 2.766846 3.215560 2.382164 2.402594 6.131005 8.697588 1.458099 4.434688 8.336704 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405987 2.781076 5.944650 2.111065 1.433585 5.772228 1.561894 3.779814 3.463976 0.000000 3.304527 1.214221 4.758656 4.116504 3.715164 6.739998 1.382108 2.569830 6.688958 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177049 3.505782 7.818470 9.449833 3.735911 5.692535 8.750986 3.948461 1.533089 2.600640 5.193119 4.756978 0.000000 2.806444 3.733980 4.357387 4.709825 6.352007 7.606909 3.191688 4.352915 7.128456 3.663746 1.537148 2.560012 4.179798 3.469869 2.515956 0.000000 3.602787 4.516615 1.256072 1.258200 7.229203 10.062049 2.501803 5.631326 9.645195 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544177 3.891559 7.984830 6.810812 1.235257 3.643650 4.453912 1.363587 3.730521 3.818778 5.627497 5.682836 2.443543 3.495061 7.041088 5.535121 6.880629 0.000000 5.252074 5.022025 9.098612 8.000449 2.379785 2.218736 5.666360 2.420079 2.275991 4.966744 6.403798 6.744863 3.769562 4.738048 7.733195 6.091400 8.022448 1.486745 0.000000 5.220734 5.959460 9.487293 8.381735 3.720824 2.171061 6.267824 3.112668 1.317485 5.405243 6.519623 7.166646 4.535733 5.556005 7.670862 6.184234 8.420216 2.675332 1.440424 0.000000 6.543702 5.723903 10.210010 9.227135 2.964078 1.344400 6.762618 3.643949 2.248746 6.214950 7.546450 7.840255 4.903176 5.682845 8.908100 7.057899 9.179962 2.525234 1.374049 2.216952 0.000000 4.469159 6.311526 9.013510 7.817077 4.538434 3.579911 6.077770 3.295543 2.404764 5.024879 5.970055 6.819936 4.573603 5.682767 6.915028 5.832711 7.938926 3.398001 2.650951 1.480003 3.675092 0.000000 7.552815 5.876737 10.772851 9.878511 3.135404 2.412267 7.300121 4.473482 3.634802 6.958478 8.373330 8.444191 5.492169 6.066797 9.817880 7.837916 9.786679 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131768 6.451549 8.673355 7.189795 4.522813 4.597105 5.801260 3.273792 3.562719 4.528580 5.889666 6.618226 4.281285 5.612044 6.763159 6.112926 7.522807 3.532606 3.253398 2.508116 4.449106 1.404131 5.814319 0.000000 4.733837 6.992746 9.268117 8.283534 5.790967 4.267862 6.685670 4.300950 2.945817 5.724533 6.058881 7.168479 5.509300 6.412571 6.787608 5.769324 8.296386 4.593955 3.789050 2.495667 4.639917 1.403886 6.107633 2.423328 0.000000 4.081791 7.234604 8.599106 7.063110 5.752780 5.886603 6.173282 4.258705 4.729150 4.826861 5.902886 6.780888 5.011705 6.280254 6.482446 6.322106 7.485403 4.779624 4.618600 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685881 7.717211 9.193793 8.168453 6.792050 5.634490 7.006115 5.087374 4.285787 5.958352 6.067716 7.314297 6.089854 7.000498 6.504177 5.987539 8.257438 5.607048 5.009212 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369368 7.829833 8.863299 7.574283 6.778523 6.324324 6.768411 5.071964 5.023386 5.548295 5.990972 7.128094 5.873141 6.942148 6.346561 6.261147 7.861103 5.686783 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708997 3.653507 6.685446 5.665862 3.177958 4.520975 3.488253 1.012986 4.038160 2.729850 3.870221 4.361990 2.101445 2.978350 5.174513 3.797607 5.620633 2.071269 2.577693 2.814806 3.837848 2.715358 4.876055 2.893594 3.491164 3.759561 4.233601 4.349204 0.000000 2.442738 4.161077 4.574154 2.682730 4.770197 7.807769 2.160940 3.325236 7.352933 1.087481 3.446193 3.056286 2.278106 2.956528 4.375688 4.591222 3.318430 4.441121 5.625334 6.039664 6.901553 5.555599 7.639075 4.804053 6.313795 4.933247 6.407370 5.771265 3.571747 0.000000 3.664896 2.970979 2.505408 3.245170 6.460518 8.958200 2.078015 4.927954 8.714887 3.368519 2.188506 1.092690 4.011143 2.763952 3.128965 2.568132 2.177004 6.074635 7.113362 7.621579 8.082108 7.425751 8.555035 7.381452 7.736841 7.650225 7.989338 7.948573 4.878909 4.024763 0.000000 3.850384 3.087931 6.180966 4.746259 2.436215 6.206801 2.763909 2.064010 6.164478 2.234017 4.739845 4.208504 1.091820 2.223537 6.100997 5.234072 5.023215 2.564142 4.019627 4.952569 5.059547 5.106434 5.476272 4.655585 6.202730 5.440667 6.807198 6.475413 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250990 4.477285 8.167959 9.313552 4.533036 5.945069 8.499802 4.531818 2.174707 3.548650 5.693023 5.411881 1.094254 2.720184 3.958402 7.264482 7.761145 7.502709 8.922292 6.634901 9.941365 6.578333 6.298312 6.188261 5.886694 5.827609 5.268950 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824184 3.861212 8.500953 10.185576 4.191199 6.458031 9.561738 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781969 8.507217 8.517991 9.616754 7.854041 10.436532 7.780023 7.699087 7.553803 7.466779 7.392145 5.984204 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982548 2.915150 8.082509 9.973142 3.897945 6.003212 9.235003 3.939038 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366663 8.144942 8.087545 9.391363 7.238202 10.320411 6.875778 7.196493 6.457749 6.793983 6.411893 5.570070 4.089037 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179314 5.053666 7.203838 8.473541 3.778237 5.328555 8.064453 4.521232 2.167101 2.858639 5.048276 4.087728 2.729770 1.096631 4.038302 6.463877 7.038380 7.180119 7.919686 6.887139 8.596569 7.207064 6.762796 7.398396 6.963511 7.280088 4.836312 5.400485 2.499363 6.057362 3.005473 2.549831 3.757161 0.000000 2.964073 4.581531 5.223765 5.457535 6.693014 7.353449 4.060120 4.591715 6.731074 4.223504 2.183084 3.519104 4.713212 4.277445 2.784024 1.094014 4.756720 5.728288 6.036252 5.882122 6.990929 5.404005 7.913590 5.810917 5.102476 5.930135 5.235733 5.655424 3.835883 5.129471 3.645827 5.801259 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480120 6.822060 2.928041 3.658983 6.502730 3.465143 2.193253 2.753126 3.570389 2.769771 3.481866 1.092793 4.278680 4.720122 5.306835 5.579151 6.186023 5.471108 6.859357 5.846066 5.583502 6.293213 6.047148 6.387320 3.220831 4.506195 2.641256 4.609489 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044034 6.120386 11.121696 10.426426 4.005370 2.676887 7.758942 5.106578 3.978569 7.560030 8.683325 8.796396 6.121398 6.481259 10.118262 7.967609 10.213394 4.007651 3.337702 4.238830 2.131388 5.692589 1.094062 6.542037 6.479174 7.903456 7.851285 8.481093 5.395489 8.332785 8.791443 6.221374 10.207693 10.662062 10.715666 8.635104 8.011262 6.964446 0.000000 8.389618 6.832075 11.691143 10.674156 3.692469 2.750670 8.173362 5.268064 4.020994 7.741353 9.327429 9.377451 6.269346 6.966705 10.762830 8.863319 10.666538 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252445 6.690385 7.643893 8.005596 8.424351 5.714334 8.329491 9.535311 6.120027 10.880770 11.420459 11.213492 9.650699 8.923635 7.901764 1.768414 0.000000 7.230876 5.131368 10.119876 9.225599 2.434496 3.313930 6.642249 4.084420 4.363127 6.407773 7.966537 7.850594 4.876122 5.365393 9.458076 7.524594 9.142291 2.860965 2.801680 4.118960 2.115801 5.449082 1.088696 5.950332 6.511815 7.319100 7.780876 8.134456 4.668836 7.058795 7.932967 4.747071 9.697582 10.037835 9.921066 8.251248 7.747093 6.511566 1.789067 1.774684 0.000000 4.417050 6.250712 8.723141 7.089947 3.844009 4.607553 5.661963 3.022387 3.833290 4.362737 6.185354 6.667784 3.922114 5.392857 7.175080 6.508664 7.518634 3.066124 3.033809 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401970 2.994339 4.520726 7.437187 4.052899 7.142157 8.174728 7.218682 7.597521 6.373202 6.135809 6.305470 5.798442 5.471120 0.000000 5.368683 7.189172 9.731158 8.947006 6.150683 3.998336 7.169463 4.773837 2.745370 6.372210 6.450516 7.592153 6.043827 6.775451 7.199668 5.904379 8.829294 4.956778 3.974896 2.693357 4.567795 2.154076 5.980819 3.404154 1.084873 3.877859 2.156806 3.404426 3.949229 7.074701 8.032528 6.786147 6.663866 8.020184 7.739533 6.812433 5.164783 5.662355 6.175992 6.600776 6.494561 4.301900 0.000000 4.324611 7.612836 8.581831 6.850042 6.093548 6.724053 6.311670 4.714850 5.644701 4.887378 6.198763 6.941960 5.228138 6.562231 6.691195 6.846231 7.442012 5.266346 5.314083 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373672 4.750792 7.894915 5.513065 6.486887 7.780776 6.488949 7.909261 6.558436 6.868226 8.637668 8.240234 7.880294 2.471966 4.963365 0.000000 5.295541 8.407033 9.607188 8.760194 7.764672 6.329404 7.697447 5.996402 4.977006 6.746152 6.466490 7.837840 6.968044 7.744458 6.718844 6.278871 8.766807 6.556700 5.909140 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081266 7.226875 8.462532 7.752586 5.956614 7.619827 7.064250 7.162663 5.395573 6.454301 8.551801 8.830817 8.630214 4.964877 2.481110 4.302582 0.000000 4.791746 8.592287 9.039712 7.753964 7.744681 7.399218 7.311130 5.974537 6.082189 6.093868 6.340032 7.528487 6.630328 7.652301 6.447159 6.739254 8.094541 6.678897 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253634 6.201700 8.396139 7.230526 5.854387 7.491388 6.399212 7.704710 6.105104 7.015336 9.563237 9.499364 9.193084 4.297363 4.301960 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0015,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0922,2.7992;1.6216,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4557,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.3369;-1.0652,5.0204,-.917; 0.2726365 0.1133970 0.0914602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028258 2.267295 0.000000 5.388950 3.982716 8.327567 7.102763 0.000000 7.142231 6.804388 11.075405 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199206 3.258696 6.742776 5.592439 2.275910 4.577167 3.290578 0.000000 6.431015 6.948471 10.674001 9.661664 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473807 3.037352 4.290476 7.110009 1.460853 2.571359 6.691815 0.000000 1.897130 3.940027 3.309006 3.276946 6.362391 8.193739 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697561 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739989 1.382108 2.569829 6.688951 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505778 7.818458 9.449787 3.735911 5.692523 8.750945 3.948463 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357393 4.709822 6.351970 7.606852 3.191686 4.352898 7.128414 3.663744 1.537148 2.560011 4.179793 3.469867 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631319 9.645172 3.259794 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544171 3.891540 7.984821 6.810815 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627478 5.682824 2.443544 3.495049 7.041072 5.535088 6.880624 0.000000 5.252060 5.022013 9.098597 8.000443 2.379786 2.218736 5.666350 2.420077 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091359 8.022436 1.486745 0.000000 5.220714 5.959457 9.487276 8.381718 3.720823 2.171061 6.267812 3.112663 1.317485 5.405232 6.519597 7.166628 4.535727 5.555999 7.670834 6.184202 8.420198 2.675331 1.440424 0.000000 6.543682 5.723888 10.209989 9.227130 2.964082 1.344400 6.762607 3.643949 2.248747 6.214947 7.546413 7.840232 4.903178 5.682835 8.908061 7.057843 9.179946 2.525235 1.374048 2.216952 0.000000 4.469140 6.311528 9.013494 7.817050 4.538430 3.579912 6.077755 3.295531 2.404765 5.024860 5.970039 6.819921 4.573589 5.682760 6.915010 5.832699 7.938906 3.397996 2.650949 1.480003 3.675091 0.000000 7.552795 5.876712 10.772827 9.878511 3.135407 2.412268 7.300110 4.473483 3.634803 6.958478 8.373289 8.444165 5.492175 6.066783 9.817836 7.837850 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131797 6.451566 8.673378 7.189803 4.522817 4.597102 5.801275 3.273798 3.562714 4.528591 5.889697 6.618249 4.281288 5.612058 6.763193 6.112958 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733777 6.992732 9.268064 8.283466 5.790953 4.267868 6.685625 4.300920 2.945827 5.724482 6.058827 7.168429 5.509264 6.412543 6.787547 5.769283 8.296327 4.593938 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081822 7.234620 8.599129 7.063107 5.752779 5.886601 6.173291 4.258704 4.729147 4.826861 5.902925 6.780910 5.011698 6.280263 6.482492 6.322154 7.485416 4.779623 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685821 7.717198 9.193738 8.168373 6.792035 5.634495 7.006067 5.087343 4.285795 5.958295 6.067670 7.314248 6.089813 7.000468 6.504123 5.987516 8.257374 5.607031 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369350 7.829834 8.863282 7.574232 6.778513 6.324326 6.768388 5.071945 5.023388 5.548260 5.990971 7.128080 5.873113 6.942136 6.346561 6.261168 7.861074 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685435 5.665845 3.177959 4.520971 3.488246 1.012986 4.038154 2.729837 3.870204 4.361980 2.101444 2.978356 5.174494 3.797594 5.620619 2.071269 2.577691 2.814800 3.837846 2.715347 4.876054 2.893605 3.491130 3.759564 4.233567 4.349186 0.000000 2.442738 4.161076 4.574155 2.682730 4.770221 7.807769 2.160940 3.325235 7.352924 1.087480 3.446193 3.056287 2.278106 2.956528 4.375691 4.591220 3.318430 4.441132 5.625338 6.039655 6.901560 5.555576 7.639090 4.804056 6.313738 4.933233 6.407300 5.771213 3.571732 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958170 2.078015 4.927946 8.714863 3.368519 2.188505 1.092690 4.011143 2.763951 3.128963 2.568132 2.177005 6.074617 7.113341 7.621561 8.082078 7.425740 8.554999 7.381476 7.736799 7.650251 7.989300 7.948568 4.878903 4.024764 0.000000 3.850384 3.087932 6.180969 4.746267 2.436234 6.206812 2.763912 2.064012 6.164478 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234068 5.023219 2.564152 4.019635 4.952565 5.059563 5.106415 5.476297 4.655572 6.202692 5.440639 6.807151 6.475369 2.945741 2.511766 4.744190 0.000000 3.010240 6.055932 4.250999 4.477280 8.167944 9.313498 4.533036 5.945056 8.499756 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264463 7.761113 7.502677 8.922247 6.634883 9.941314 6.578371 6.298250 6.188316 5.886643 5.827622 5.268929 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861212 8.500936 10.185526 4.191199 6.458019 9.561696 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786638 2.970082 7.781950 8.507186 8.517962 9.616710 7.854024 10.436481 7.780056 7.699029 7.553849 7.466730 7.392150 5.984187 5.161350 3.016840 6.774014 1.774276 0.000000 2.938697 5.908080 2.982555 2.915145 8.082509 9.973105 3.897946 6.003204 9.234968 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144923 8.087521 9.391335 7.238183 10.320382 6.875809 7.196427 6.457787 6.793916 6.411879 5.570051 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203795 8.473480 3.778234 5.328537 8.064408 4.521229 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463840 7.038337 7.180086 7.919625 6.887129 8.596494 7.207097 6.762758 7.398446 6.963492 7.280113 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223772 5.457531 6.692977 7.353384 4.060119 4.591697 6.731025 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728254 6.036208 5.882087 6.990867 5.403995 7.913517 5.810955 5.102436 5.930194 5.235718 5.655459 3.835869 5.129470 3.645827 5.801254 2.537298 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855291 5.030363 5.480073 6.822006 2.928039 3.658964 6.502691 3.465139 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720084 5.306792 5.579121 6.185966 5.471098 6.859289 5.846092 5.583470 6.293252 6.047132 6.387339 3.220822 4.506192 2.641259 4.609482 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044020 6.120387 11.121683 10.426437 4.005385 2.676880 7.758946 5.106593 3.978566 7.560042 8.683291 8.796381 6.121420 6.481267 10.118221 7.967550 10.213389 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851286 8.481095 5.395502 8.332809 8.791421 6.221416 10.207641 10.662014 10.715639 8.635036 8.011191 6.964388 0.000000 8.389594 6.832036 11.691113 10.674150 3.692455 2.750680 8.173341 5.268053 4.021000 7.741344 9.327385 9.377418 6.269337 6.966679 10.762786 8.863253 10.666516 3.947775 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643882 8.005598 8.424347 5.714325 8.329496 9.535268 6.120032 10.880720 11.420408 11.213462 9.650625 8.923564 7.901693 1.768414 0.000000 7.230854 5.131325 10.119847 9.225601 2.434505 3.313930 6.642232 4.084420 4.363127 6.407773 7.966490 7.850561 4.876127 5.365369 9.458028 7.524517 9.142273 2.860967 2.801678 4.118959 2.115801 5.449079 1.088696 5.950337 6.511804 7.319102 7.780865 8.134451 4.668831 7.058814 7.932920 4.747101 9.697527 10.037778 9.921035 8.251160 7.747011 6.511483 1.789067 1.774683 0.000000 4.417112 6.250743 8.723196 7.089994 3.844026 4.607545 5.662006 3.022417 3.833279 4.362783 6.185411 6.667835 3.922144 5.392892 7.175143 6.508714 7.518685 3.066144 3.033817 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994372 4.520770 7.437235 4.052909 7.142221 8.174789 7.218747 7.597570 6.373255 6.135849 6.305477 5.798425 5.471132 0.000000 5.368600 7.189147 9.731080 8.946920 6.150665 3.998346 7.169403 4.773801 2.745387 6.372146 6.450432 7.592080 6.043784 6.775410 7.199572 5.904304 8.829213 4.956757 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949186 7.074634 8.032462 6.786108 6.663765 8.020090 7.739435 6.812359 5.164702 5.662293 6.175989 6.600785 6.494545 4.301900 0.000000 4.324677 7.612863 8.581886 6.850069 6.093552 6.724049 6.311701 4.714859 5.644696 4.887403 6.198834 6.942011 5.228144 6.562254 6.691280 6.846305 7.442057 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373686 4.750802 7.894967 5.513044 6.486985 7.780861 6.489030 7.909338 6.558522 6.868286 8.637673 8.240220 7.880301 2.471967 4.963366 0.000000 5.295457 8.407010 9.607106 8.760087 7.764652 6.329412 7.697382 5.996365 4.977018 6.746078 6.466418 7.837768 6.967994 7.744416 6.718757 6.278827 8.766717 6.556678 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081225 7.226787 8.462473 7.752530 5.956528 7.619747 7.064149 7.162624 5.395536 6.454270 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791730 8.592288 9.039694 7.753906 7.744669 7.399221 7.311105 5.974517 6.082193 6.093829 6.340037 7.528473 6.630297 7.652287 6.447167 6.739285 8.094509 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253616 6.201640 8.396136 7.230477 5.854411 7.491402 6.399201 7.704746 6.105152 7.015362 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982744 8.327572 7.102752 0.000000 7.142254 6.804393 11.075425 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734969 0.000000 3.199213 3.258696 6.742782 5.592443 2.275909 4.577168 3.290582 0.000000 6.431038 6.948471 10.674020 9.661682 4.625239 1.404520 7.481196 4.340925 0.000000 1.851564 3.293841 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940026 3.309002 3.276948 6.362405 8.193771 2.419780 4.298645 7.631881 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697582 1.458099 4.434686 8.336699 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405988 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715159 6.739995 1.382108 2.569830 6.688955 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818468 9.449824 3.735911 5.692532 8.750978 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357388 4.709824 6.351999 7.606896 3.191687 4.352911 7.128446 3.663746 1.537148 2.560012 4.179797 3.469868 2.515956 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062045 2.501804 5.631325 9.645190 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544177 3.891554 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495058 7.041084 5.535114 6.880628 0.000000 5.252072 5.022020 9.098609 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403792 6.744859 3.769562 4.738045 7.733189 6.091390 8.022446 1.486745 0.000000 5.220731 5.959457 9.487290 8.381733 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519617 7.166642 4.535732 5.556003 7.670857 6.184225 8.420213 2.675332 1.440424 0.000000 6.543699 5.723898 10.210005 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546442 7.840250 4.903176 5.682842 8.908092 7.057887 9.179959 2.525234 1.374049 2.216952 0.000000 4.469156 6.311524 9.013507 7.817073 4.538433 3.579911 6.077767 3.295540 2.404764 5.024876 5.970051 6.819932 4.573600 5.682764 6.915024 5.832705 7.938922 3.398000 2.650950 1.480003 3.675092 0.000000 7.552812 5.876730 10.772845 9.878511 3.135404 2.412267 7.300119 4.473483 3.634803 6.958478 8.373322 8.444186 5.492171 6.066793 9.817871 7.837903 9.786676 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673361 7.189800 4.522815 4.597104 5.801264 3.273793 3.562717 4.528584 5.889672 6.618232 4.281287 5.612048 6.763166 6.112930 7.522813 3.532608 3.253399 2.508115 4.449106 1.404131 5.814320 0.000000 4.733825 6.992739 9.268106 8.283521 5.790964 4.267863 6.685660 4.300943 2.945820 5.724523 6.058868 7.168467 5.509292 6.412563 6.787594 5.769311 8.296374 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423328 0.000000 4.081798 7.234607 8.599113 7.063114 5.752782 5.886602 6.173286 4.258705 4.729149 4.826863 5.902894 6.780893 5.011705 6.280257 6.482456 6.322114 7.485408 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685869 7.717204 9.193782 8.168438 6.792047 5.634491 7.006104 5.087367 4.285788 5.958342 6.067705 7.314285 6.089846 7.000490 6.504164 5.987530 8.257425 5.607045 5.009210 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369364 7.829831 8.863297 7.574276 6.778522 6.324325 6.768407 5.071960 5.023386 5.548290 5.990970 7.128091 5.873136 6.942145 6.346560 6.261148 7.861099 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653509 6.685444 5.665860 3.177958 4.520974 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174510 3.797604 5.620631 2.071269 2.577692 2.814805 3.837848 2.715355 4.876056 2.893596 3.491155 3.759561 4.233593 4.349199 0.000000 2.442739 4.161076 4.574155 2.682731 4.770202 7.807770 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441123 5.625336 6.039664 6.901556 5.555597 7.639079 4.804057 6.313785 4.933249 6.407359 5.771258 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460513 8.958192 2.078015 4.927952 8.714880 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074630 7.113356 7.621574 8.082100 7.425747 8.555027 7.381457 7.736829 7.650230 7.989328 7.948571 4.878907 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223537 6.100997 5.234071 5.023216 2.564144 4.019629 4.952568 5.059550 5.106431 5.476277 4.655585 6.202723 5.440664 6.807190 6.475406 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313542 4.533036 5.945066 8.499793 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761139 7.502703 8.922284 6.634896 9.941356 6.578341 6.298298 6.188271 5.886681 5.827610 5.268946 5.001356 4.040965 6.660081 0.000000 3.774482 5.659901 2.824186 3.861210 8.500949 10.185566 4.191199 6.458029 9.561729 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781965 8.507210 8.517985 9.616745 7.854036 10.436522 7.780029 7.699073 7.553812 7.466767 7.392145 5.984201 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915148 8.082508 9.973135 3.897945 6.003210 9.234997 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366662 8.144939 8.087540 9.391358 7.238199 10.320406 6.875785 7.196480 6.457757 6.793969 6.411890 5.570066 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128436 4.179315 5.053665 7.203828 8.473527 3.778237 5.328551 8.064442 4.521231 2.167101 2.858639 5.048274 4.087727 2.729771 1.096631 4.038302 6.463868 7.038370 7.180110 7.919673 6.887134 8.596553 7.207069 6.762783 7.398404 6.963502 7.280089 4.836309 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581531 5.223766 5.457534 6.693006 7.353435 4.060120 4.591711 6.731063 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728281 6.036243 5.882113 6.990916 5.403999 7.913575 5.810922 5.102463 5.930144 5.235724 5.655426 3.835879 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480109 6.822047 2.928040 3.658979 6.502720 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720113 5.306825 5.579142 6.186011 5.471102 6.859343 5.846069 5.583490 6.293219 6.047139 6.387320 3.220828 4.506195 2.641256 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044032 6.120383 11.121691 10.426428 4.005372 2.676886 7.758941 5.106581 3.978569 7.560032 8.683317 8.796391 6.121401 6.481259 10.118253 7.967596 10.213391 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395492 8.332789 8.791436 6.221381 10.207683 10.662051 10.715660 8.635089 8.011247 6.964433 0.000000 8.389615 6.832067 11.691137 10.674157 3.692468 2.750671 8.173359 5.268063 4.020994 7.741352 9.327421 9.377445 6.269345 6.966700 10.762823 8.863306 10.666535 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252443 6.690386 7.643891 8.005597 8.424351 5.714333 8.329494 9.535302 6.120029 10.880761 11.420450 11.213487 9.650684 8.923621 7.901749 1.768414 0.000000 7.230873 5.131359 10.119870 9.225600 2.434497 3.313930 6.642246 4.084421 4.363127 6.407774 7.966529 7.850588 4.876124 5.365388 9.458067 7.524580 9.142288 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319100 7.780874 8.134456 4.668836 7.058799 7.932957 4.747077 9.697573 10.037825 9.921061 8.251231 7.747078 6.511550 1.789067 1.774684 0.000000 4.417064 6.250719 8.723155 7.089961 3.844015 4.607551 5.661974 3.022394 3.833287 4.362749 6.185366 6.667796 3.922123 5.392866 7.175093 6.508673 7.518648 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994346 4.520739 7.437198 4.052904 7.142170 8.174741 7.218696 7.597530 6.373211 6.135816 6.305472 5.798440 5.471123 0.000000 5.368666 7.189162 9.731140 8.946989 6.150678 3.998338 7.169449 4.773829 2.745374 6.372197 6.450496 7.592135 6.043817 6.775439 7.199646 5.904358 8.829275 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404154 1.084873 3.877859 2.156806 3.404426 3.949218 7.074688 8.032510 6.786138 6.663844 8.020162 7.739512 6.812412 5.164761 5.662336 6.175990 6.600777 6.494558 4.301900 0.000000 4.324625 7.612843 8.581847 6.850053 6.093551 6.724052 6.311679 4.714853 5.644699 4.887386 6.198778 6.941973 5.228141 6.562237 6.691213 6.846244 7.442026 5.266349 5.314084 4.655317 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373675 4.750799 7.894928 5.513065 6.486906 7.780794 6.488967 7.909276 6.558450 6.868236 8.637669 8.240232 7.880296 2.471966 4.963365 0.000000 5.295524 8.407024 9.607170 8.760173 7.764668 6.329406 7.697432 5.996394 4.977008 6.746137 6.466472 7.837823 6.968033 7.744447 6.718824 6.278856 8.766788 6.556695 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403386 1.085622 2.157133 5.081256 7.226859 8.462516 7.752575 5.956594 7.619808 7.064229 7.162649 5.395559 6.454288 8.551800 8.830818 8.630211 4.964877 2.481110 4.302582 0.000000 4.791743 8.592286 9.039711 7.753956 7.744679 7.399219 7.311126 5.974532 6.082190 6.093862 6.340032 7.528484 6.630323 7.652298 6.447159 6.739257 8.094537 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253630 6.201692 8.396138 7.230518 5.854390 7.491390 6.399210 7.704713 6.105108 7.015338 9.563237 9.499364 9.193084 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9768,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309833 0.000000 4.638647 5.243724 0.000000 3.597637 5.028259 2.267295 0.000000 5.388950 3.982709 8.327566 7.102766 0.000000 7.142228 6.804382 11.075400 10.126924 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772607 7.734955 0.000000 3.199205 3.258696 6.742776 5.592439 2.275910 4.577166 3.290578 0.000000 6.431012 6.948467 10.673997 9.661663 4.625241 1.404520 7.481182 4.340920 0.000000 1.851564 3.293842 4.473808 3.037353 4.290477 7.110008 1.460853 2.571359 6.691814 0.000000 1.897130 3.940028 3.309006 3.276945 6.362389 8.193731 2.419779 4.298633 7.631847 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130991 8.697555 1.458099 4.434679 8.336676 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781079 5.944650 2.111065 1.433586 5.772224 1.561894 3.779811 3.463975 0.000000 3.304531 1.214220 4.758654 4.116506 3.715141 6.739986 1.382108 2.569829 6.688948 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818456 9.449779 3.735911 5.692522 8.750939 3.948463 1.533089 2.600640 5.193117 4.756979 0.000000 2.806444 3.733981 4.357393 4.709822 6.351963 7.606840 3.191686 4.352895 7.128404 3.663744 1.537148 2.560012 4.179792 3.469866 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229204 10.062024 2.501803 5.631319 9.645169 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891536 7.984819 6.810817 1.235257 3.643650 4.453904 1.363587 3.730520 3.818781 5.627475 5.682821 2.443544 3.495047 7.041069 5.535082 6.880623 0.000000 5.252058 5.022009 9.098594 8.000444 2.379786 2.218736 5.666348 2.420077 2.275991 4.966741 6.403767 6.744842 3.769561 4.738036 7.733163 6.091351 8.022434 1.486745 0.000000 5.220712 5.959454 9.487273 8.381718 3.720823 2.171061 6.267810 3.112662 1.317485 5.405231 6.519592 7.166625 4.535727 5.555997 7.670829 6.184194 8.420196 2.675330 1.440424 0.000000 6.543679 5.723882 10.209984 9.227130 2.964082 1.344400 6.762604 3.643949 2.248747 6.214947 7.546406 7.840227 4.903178 5.682831 8.908054 7.057832 9.179943 2.525236 1.374048 2.216952 0.000000 4.469139 6.311526 9.013492 7.817050 4.538429 3.579912 6.077754 3.295530 2.404765 5.024859 5.970036 6.819918 4.573587 5.682759 6.915007 5.832695 7.938904 3.397996 2.650949 1.480003 3.675091 0.000000 7.552792 5.876704 10.772822 9.878511 3.135408 2.412268 7.300107 4.473483 3.634803 6.958478 8.373281 8.444159 5.492175 6.066779 9.817828 7.837838 9.786660 3.235516 2.631024 3.696266 1.486243 5.137487 0.000000 4.131803 6.451569 8.673385 7.189809 4.522818 4.597101 5.801279 3.273799 3.562713 4.528596 5.889702 6.618254 4.281291 5.612061 6.763200 6.112962 7.522831 3.532613 3.253402 2.508115 4.449106 1.404131 5.814319 0.000000 4.733769 6.992727 9.268056 8.283458 5.790951 4.267869 6.685618 4.300916 2.945829 5.724476 6.058818 7.168421 5.509259 6.412537 6.787537 5.769273 8.296319 4.593936 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081828 7.234623 8.599137 7.063113 5.752780 5.886601 6.173295 4.258704 4.729147 4.826865 5.902932 6.780916 5.011699 6.280266 6.482501 6.322160 7.485423 4.779624 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685813 7.717194 9.193730 8.168364 6.792033 5.634496 7.006060 5.087339 4.285797 5.958288 6.067662 7.314240 6.089808 7.000463 6.504114 5.987509 8.257366 5.607029 5.009205 3.777657 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369349 7.829833 8.863282 7.574230 6.778512 6.324327 6.768386 5.071942 5.023389 5.548258 5.990971 7.128079 5.873110 6.942135 6.346563 6.261169 7.861073 5.686772 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708975 3.653522 6.685433 5.665843 3.177959 4.520970 3.488245 1.012987 4.038153 2.729836 3.870202 4.361978 2.101443 2.978356 5.174491 3.797591 5.620618 2.071269 2.577691 2.814799 3.837845 2.715345 4.876054 2.893607 3.491124 3.759565 4.233562 4.349183 0.000000 2.442738 4.161076 4.574156 2.682731 4.770225 7.807770 2.160940 3.325235 7.352925 1.087480 3.446194 3.056288 2.278106 2.956528 4.375692 4.591220 3.318431 4.441134 5.625340 6.039656 6.901563 5.555576 7.639092 4.804061 6.313732 4.933237 6.407293 5.771210 3.571731 0.000000 3.664896 2.970978 2.505408 3.245172 6.460492 8.958161 2.078015 4.927945 8.714856 3.368519 2.188506 1.092690 4.011142 2.763951 3.128963 2.568132 2.177005 6.074613 7.113335 7.621556 8.082070 7.425737 8.554990 7.381481 7.736790 7.650257 7.989293 7.948568 4.878901 4.024764 0.000000 3.850384 3.087932 6.180971 4.746269 2.436237 6.206814 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091821 2.223539 6.100999 5.234067 5.023221 2.564154 4.019636 4.952565 5.059565 5.106413 5.476300 4.655573 6.202688 5.440638 6.807145 6.475365 2.945741 2.511766 4.744191 0.000000 3.010241 6.055932 4.250999 4.477280 8.167942 9.313490 4.533036 5.945054 8.499748 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264460 7.761108 7.502672 8.922239 6.634880 9.941306 6.578378 6.298240 6.188326 5.886635 5.827624 5.268926 5.001359 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861211 8.500933 10.185517 4.191199 6.458017 9.561688 4.711184 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970082 7.781946 8.507181 8.517956 9.616702 7.854021 10.436472 7.780062 7.699019 7.553858 7.466722 7.392151 5.984184 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082509 9.973100 3.897946 6.003202 9.234963 3.939042 2.181422 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366654 8.144920 8.087517 9.391331 7.238181 10.320376 6.875816 7.196418 6.457795 6.793907 6.411879 5.570048 4.089044 3.599503 6.159135 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203788 8.473466 3.778234 5.328534 8.064397 4.521229 2.167101 2.858638 5.048268 4.087724 2.729771 1.096631 4.038304 6.463834 7.038328 7.180078 7.919613 6.887124 8.596480 7.207100 6.762747 7.398452 6.963485 7.280114 4.836297 5.400484 2.499362 6.057357 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223772 5.457530 6.692971 7.353371 4.060119 4.591694 6.731013 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728248 6.036199 5.882078 6.990855 5.403990 7.913503 5.810958 5.102426 5.930201 5.235711 5.655461 3.835865 5.129470 3.645827 5.801253 2.537299 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855291 5.030363 5.480066 6.821994 2.928038 3.658960 6.502681 3.465139 2.193253 2.753127 3.570380 2.769768 3.481866 1.092793 4.278681 4.720076 5.306783 5.579113 6.185955 5.471093 6.859275 5.846095 5.583461 6.293257 6.047126 6.387339 3.220819 4.506192 2.641258 4.609481 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044015 6.120378 11.121673 10.426433 4.005385 2.676880 7.758941 5.106593 3.978567 7.560040 8.683280 8.796372 6.121419 6.481261 10.118210 7.967534 10.213382 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479172 7.903460 7.851285 8.481094 5.395501 8.332809 8.791409 6.221419 10.207629 10.662001 10.715630 8.635018 8.011175 6.964373 0.000000 8.389593 6.832029 11.691109 10.674152 3.692457 2.750680 8.173339 5.268054 4.021000 7.741345 9.327379 9.377413 6.269338 6.966675 10.762780 8.863241 10.666514 3.947776 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690389 7.643883 8.005598 8.424347 5.714325 8.329500 9.535260 6.120037 10.880713 11.420400 11.213459 9.650611 8.923552 7.901680 1.768414 0.000000 7.230852 5.131317 10.119842 9.225602 2.434505 3.313930 6.642230 4.084420 4.363127 6.407774 7.966483 7.850556 4.876127 5.365365 9.458021 7.524506 9.142270 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950337 6.511802 7.319102 7.780864 8.134451 4.668831 7.058816 7.932912 4.747105 9.697520 10.037770 9.921031 8.251147 7.746999 6.511471 1.789067 1.774683 0.000000 4.417123 6.250748 8.723208 7.090007 3.844029 4.607544 5.662016 3.022421 3.833277 4.362794 6.185421 6.667845 3.922151 5.392899 7.175154 6.508721 7.518697 3.066148 3.033818 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994378 4.520781 7.437244 4.052914 7.142232 8.174800 7.218759 7.597577 6.373261 6.135855 6.305477 5.798425 5.471133 0.000000 5.368589 7.189139 9.731066 8.946908 6.150662 3.998348 7.169392 4.773795 2.745390 6.372137 6.450417 7.592067 6.043777 6.775402 7.199556 5.904288 8.829200 4.956754 3.974886 2.693358 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949179 7.074626 8.032448 6.786102 6.663748 8.020073 7.739420 6.812342 5.164685 5.662279 6.175988 6.600785 6.494543 4.301900 0.000000 4.324690 7.612868 8.581900 6.850081 6.093554 6.724049 6.311710 4.714861 5.644695 4.887411 6.198847 6.942022 5.228147 6.562260 6.691296 6.846317 7.442070 5.266354 5.314087 4.655317 6.549655 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373689 4.750810 7.894978 5.513045 6.487001 7.780877 6.489046 7.909350 6.558533 6.868295 8.637674 8.240221 7.880302 2.471967 4.963366 0.000000 5.295446 8.407005 9.607093 8.760074 7.764649 6.329414 7.697372 5.996358 4.977020 6.746068 6.466406 7.837757 6.967986 7.744409 6.718743 6.278817 8.766704 6.556675 5.909131 4.644165 6.780487 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081218 7.226777 8.462462 7.752523 5.956514 7.619733 7.064134 7.162613 5.395526 6.454261 8.551799 8.830823 8.630198 4.964877 2.481111 4.302582 0.000000 4.791730 8.592288 9.039695 7.753904 7.744668 7.399221 7.311104 5.974513 6.082193 6.093827 6.340039 7.528473 6.630294 7.652286 6.447170 6.739288 8.094509 6.678885 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253613 6.201636 8.396137 7.230472 5.854416 7.491405 6.399202 7.704750 6.105157 7.015365 9.563239 9.499360 9.193078 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8141;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726360 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638646 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982744 8.327572 7.102752 0.000000 7.142254 6.804391 11.075424 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258696 6.742782 5.592444 2.275910 4.577168 3.290582 0.000000 6.431039 6.948469 10.674019 9.661683 4.625239 1.404520 7.481196 4.340925 0.000000 1.851564 3.293842 4.473808 3.037355 4.290468 7.110016 1.460854 2.571362 6.691827 0.000000 1.897130 3.940026 3.309001 3.276949 6.362405 8.193771 2.419780 4.298645 7.631881 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697581 1.458099 4.434686 8.336698 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405989 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715159 6.739994 1.382108 2.569830 6.688954 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818468 9.449824 3.735911 5.692532 8.750978 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357387 4.709824 6.351999 7.606895 3.191688 4.352911 7.128445 3.663746 1.537148 2.560012 4.179797 3.469869 2.515957 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062045 2.501804 5.631325 9.645191 3.259796 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544177 3.891553 7.984828 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495057 7.041085 5.535114 6.880628 0.000000 5.252073 5.022019 9.098609 8.000450 2.379785 2.218736 5.666357 2.420079 2.275991 4.966745 6.403792 6.744859 3.769562 4.738045 7.733189 6.091390 8.022446 1.486745 0.000000 5.220732 5.959456 9.487290 8.381735 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519617 7.166642 4.535732 5.556002 7.670857 6.184224 8.420213 2.675332 1.440424 0.000000 6.543699 5.723897 10.210004 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546442 7.840249 4.903176 5.682841 8.908092 7.057886 9.179959 2.525234 1.374049 2.216952 0.000000 4.469157 6.311524 9.013507 7.817076 4.538434 3.579911 6.077767 3.295540 2.404764 5.024877 5.970051 6.819932 4.573601 5.682765 6.915024 5.832704 7.938923 3.398001 2.650951 1.480003 3.675092 0.000000 7.552812 5.876728 10.772844 9.878511 3.135404 2.412267 7.300118 4.473482 3.634802 6.958478 8.373321 8.444185 5.492170 6.066792 9.817871 7.837902 9.786675 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673362 7.189802 4.522815 4.597104 5.801265 3.273793 3.562718 4.528585 5.889672 6.618232 4.281288 5.612048 6.763166 6.112929 7.522814 3.532608 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733827 6.992739 9.268107 8.283524 5.790965 4.267863 6.685661 4.300944 2.945820 5.724525 6.058868 7.168467 5.509293 6.412563 6.787595 5.769311 8.296376 4.593952 3.789049 2.495667 4.639917 1.403886 6.107633 2.423329 0.000000 4.081798 7.234607 8.599115 7.063117 5.752782 5.886602 6.173287 4.258705 4.729149 4.826865 5.902894 6.780894 5.011706 6.280257 6.482455 6.322113 7.485410 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685871 7.717204 9.193783 8.168441 6.792048 5.634491 7.006106 5.087368 4.285788 5.958344 6.067705 7.314286 6.089847 7.000491 6.504166 5.987529 8.257427 5.607046 5.009211 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369366 7.829831 8.863299 7.574279 6.778522 6.324325 6.768408 5.071960 5.023386 5.548292 5.990971 7.128092 5.873138 6.942146 6.346561 6.261146 7.861101 5.686782 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653508 6.685444 5.665860 3.177958 4.520974 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174510 3.797604 5.620631 2.071269 2.577692 2.814805 3.837847 2.715355 4.876055 2.893595 3.491156 3.759561 4.233593 4.349199 0.000000 2.442739 4.161076 4.574155 2.682732 4.770202 7.807771 2.160940 3.325236 7.352934 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591222 3.318431 4.441124 5.625337 6.039665 6.901556 5.555599 7.639078 4.804059 6.313788 4.933251 6.407362 5.771261 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460513 8.958190 2.078015 4.927952 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074630 7.113356 7.621573 8.082099 7.425747 8.555025 7.381457 7.736829 7.650230 7.989328 7.948572 4.878906 4.024764 0.000000 3.850384 3.087931 6.180968 4.746262 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100997 5.234072 5.023216 2.564144 4.019629 4.952569 5.059550 5.106433 5.476276 4.655586 6.202724 5.440666 6.807191 6.475408 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313542 4.533036 5.945066 8.499793 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761139 7.502703 8.922284 6.634896 9.941356 6.578340 6.298299 6.188270 5.886682 5.827610 5.268946 5.001356 4.040965 6.660081 0.000000 3.774482 5.659901 2.824185 3.861210 8.500949 10.185565 4.191199 6.458029 9.561729 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781965 8.507210 8.517985 9.616745 7.854036 10.436521 7.780029 7.699073 7.553811 7.466767 7.392145 5.984201 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915148 8.082508 9.973135 3.897945 6.003210 9.234997 3.939039 2.181423 2.864346 5.371652 5.100158 1.091261 3.476098 2.611984 7.366662 8.144939 8.087541 9.391358 7.238199 10.320405 6.875785 7.196481 6.457758 6.793971 6.411892 5.570066 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179315 5.053665 7.203829 8.473526 3.778237 5.328551 8.064440 4.521232 2.167101 2.858639 5.048274 4.087727 2.729771 1.096631 4.038302 6.463869 7.038369 7.180109 7.919672 6.887133 8.596553 7.207067 6.762782 7.398403 6.963501 7.280088 4.836309 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581532 5.223766 5.457534 6.693007 7.353434 4.060120 4.591711 6.731061 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728281 6.036242 5.882112 6.990915 5.403998 7.913575 5.810920 5.102462 5.930142 5.235722 5.655424 3.835879 5.129471 3.645827 5.801258 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480110 6.822046 2.928041 3.658979 6.502718 3.465143 2.193253 2.753126 3.570387 2.769771 3.481866 1.092793 4.278680 4.720114 5.306824 5.579141 6.186010 5.471101 6.859342 5.846068 5.583489 6.293218 6.047139 6.387319 3.220828 4.506195 2.641256 4.609488 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044031 6.120379 11.121687 10.426425 4.005371 2.676886 7.758939 5.106579 3.978569 7.560030 8.683315 8.796388 6.121399 6.481255 10.118251 7.967594 10.213388 4.007652 3.337702 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903456 7.851285 8.481092 5.395491 8.332787 8.791432 6.221379 10.207681 10.662049 10.715658 8.635086 8.011245 6.964430 0.000000 8.389616 6.832066 11.691137 10.674158 3.692469 2.750670 8.173359 5.268064 4.020994 7.741353 9.327421 9.377445 6.269346 6.966700 10.762823 8.863306 10.666535 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005597 8.424351 5.714333 8.329495 9.535301 6.120030 10.880762 11.420450 11.213488 9.650684 8.923621 7.901749 1.768414 0.000000 7.230873 5.131358 10.119869 9.225600 2.434496 3.313930 6.642245 4.084421 4.363127 6.407773 7.966529 7.850587 4.876123 5.365387 9.458067 7.524581 9.142287 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511813 7.319100 7.780874 8.134456 4.668836 7.058798 7.932956 4.747076 9.697573 10.037825 9.921061 8.251232 7.747079 6.511551 1.789067 1.774684 0.000000 4.417063 6.250719 8.723156 7.089962 3.844015 4.607552 5.661974 3.022393 3.833288 4.362750 6.185366 6.667796 3.922123 5.392866 7.175092 6.508672 7.518648 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994345 4.520740 7.437197 4.052905 7.142169 8.174740 7.218696 7.597529 6.373209 6.135815 6.305472 5.798441 5.471122 0.000000 5.368668 7.189161 9.731141 8.946991 6.150679 3.998338 7.169450 4.773830 2.745373 6.372199 6.450497 7.592136 6.043818 6.775440 7.199648 5.904358 8.829277 4.956774 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949220 7.074691 8.032510 6.786140 6.663845 8.020163 7.739514 6.812411 5.164760 5.662335 6.175990 6.600777 6.494558 4.301900 0.000000 4.324625 7.612843 8.581848 6.850056 6.093551 6.724052 6.311680 4.714852 5.644700 4.887387 6.198777 6.941973 5.228142 6.562238 6.691212 6.846243 7.442028 5.266349 5.314084 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373674 4.750802 7.894928 5.513066 6.486905 7.780794 6.488967 7.909274 6.558448 6.868235 8.637669 8.240234 7.880296 2.471966 4.963365 0.000000 5.295526 8.407024 9.607172 8.760176 7.764669 6.329406 7.697434 5.996394 4.977008 6.746139 6.466474 7.837824 6.968035 7.744448 6.718826 6.278855 8.766790 6.556695 5.909139 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081257 7.226862 8.462517 7.752577 5.956595 7.619809 7.064231 7.162648 5.395558 6.454287 8.551800 8.830818 8.630212 4.964877 2.481110 4.302582 0.000000 4.791744 8.592286 9.039713 7.753960 7.744680 7.399219 7.311128 5.974533 6.082190 6.093864 6.340032 7.528486 6.630324 7.652299 6.447160 6.739256 8.094540 6.678896 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253630 6.201695 8.396139 7.230520 5.854390 7.491390 6.399212 7.704712 6.105106 7.015336 9.563237 9.499365 9.193084 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243724 0.000000 3.597638 5.028259 2.267295 0.000000 5.388950 3.982716 8.327567 7.102763 0.000000 7.142232 6.804386 11.075405 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199206 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431016 6.948469 10.674001 9.661666 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193739 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697561 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739988 1.382108 2.569829 6.688950 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449787 3.735911 5.692523 8.750946 3.948462 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733981 4.357392 4.709822 6.351970 7.606852 3.191686 4.352898 7.128413 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891540 7.984821 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535088 6.880624 0.000000 5.252060 5.022012 9.098597 8.000444 2.379786 2.218736 5.666350 2.420078 2.275991 4.966741 6.403772 6.744845 3.769561 4.738039 7.733168 6.091359 8.022436 1.486745 0.000000 5.220715 5.959456 9.487277 8.381720 3.720824 2.171061 6.267812 3.112663 1.317485 5.405233 6.519597 7.166628 4.535728 5.555998 7.670834 6.184201 8.420199 2.675331 1.440424 0.000000 6.543682 5.723886 10.209988 9.227130 2.964081 1.344400 6.762606 3.643949 2.248747 6.214947 7.546413 7.840231 4.903178 5.682834 8.908061 7.057843 9.179946 2.525235 1.374048 2.216952 0.000000 4.469141 6.311527 9.013495 7.817053 4.538430 3.579912 6.077756 3.295532 2.404765 5.024861 5.970039 6.819921 4.573590 5.682760 6.915010 5.832698 7.938907 3.397997 2.650950 1.480003 3.675091 0.000000 7.552795 5.876710 10.772827 9.878511 3.135407 2.412268 7.300109 4.473483 3.634803 6.958478 8.373289 8.444164 5.492174 6.066782 9.817836 7.837851 9.786663 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131796 6.451565 8.673379 7.189805 4.522817 4.597102 5.801275 3.273798 3.562714 4.528592 5.889695 6.618249 4.281289 5.612058 6.763192 6.112956 7.522826 3.532612 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733779 6.992731 9.268066 8.283469 5.790954 4.267867 6.685627 4.300922 2.945827 5.724485 6.058828 7.168430 5.509265 6.412543 6.787548 5.769283 8.296330 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081821 7.234619 8.599130 7.063109 5.752780 5.886601 6.173292 4.258704 4.729147 4.826863 5.902924 6.780910 5.011699 6.280263 6.482491 6.322152 7.485418 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685823 7.717197 9.193741 8.168377 6.792036 5.634495 7.006069 5.087344 4.285795 5.958298 6.067671 7.314249 6.089815 7.000469 6.504124 5.987515 8.257377 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369351 7.829833 8.863284 7.574236 6.778513 6.324326 6.768389 5.071946 5.023388 5.548263 5.990971 7.128081 5.873114 6.942137 6.346562 6.261166 7.861076 5.686774 5.348662 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685435 5.665846 3.177959 4.520971 3.488246 1.012987 4.038154 2.729837 3.870204 4.361980 2.101444 2.978355 5.174494 3.797594 5.620620 2.071269 2.577691 2.814801 3.837846 2.715347 4.876054 2.893604 3.491131 3.759563 4.233568 4.349186 0.000000 2.442738 4.161076 4.574155 2.682731 4.770221 7.807769 2.160940 3.325235 7.352925 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441132 5.625339 6.039657 6.901561 5.555579 7.639089 4.804058 6.313741 4.933236 6.407304 5.771217 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460496 8.958168 2.078015 4.927946 8.714862 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074616 7.113340 7.621560 8.082077 7.425739 8.554998 7.381475 7.736799 7.650250 7.989301 7.948568 4.878902 4.024764 0.000000 3.850384 3.087932 6.180970 4.746268 2.436234 6.206812 2.763912 2.064012 6.164479 2.234019 4.739846 4.208508 1.091821 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952566 5.059562 5.106416 5.476296 4.655573 6.202694 5.440641 6.807153 6.475372 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477280 8.167945 9.313499 4.533036 5.945056 8.499756 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761114 7.502677 8.922247 6.634883 9.941315 6.578370 6.298252 6.188315 5.886644 5.827621 5.268930 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861211 8.500936 10.185526 4.191199 6.458019 9.561696 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786638 2.970082 7.781950 8.507186 8.517962 9.616710 7.854024 10.436481 7.780055 7.699030 7.553848 7.466731 7.392150 5.984187 5.161349 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082508 9.973106 3.897946 6.003204 9.234969 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366655 8.144923 8.087521 9.391336 7.238184 10.320382 6.875809 7.196429 6.457786 6.793919 6.411880 5.570051 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179321 5.053664 7.203796 8.473479 3.778235 5.328537 8.064407 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463841 7.038337 7.180085 7.919625 6.887127 8.596495 7.207095 6.762757 7.398443 6.963491 7.280111 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692978 7.353384 4.060119 4.591697 6.731024 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728255 6.036208 5.882086 6.990867 5.403993 7.913517 5.810952 5.102435 5.930191 5.235716 5.655456 3.835868 5.129470 3.645827 5.801254 2.537299 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480074 6.822005 2.928039 3.658964 6.502690 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720084 5.306792 5.579120 6.185966 5.471097 6.859289 5.846090 5.583469 6.293250 6.047131 6.387337 3.220822 4.506192 2.641258 4.609483 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044019 6.120384 11.121680 10.426435 4.005384 2.676880 7.758944 5.106592 3.978566 7.560041 8.683290 8.796379 6.121418 6.481264 10.118221 7.967549 10.213387 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395501 8.332807 8.791418 6.221414 10.207641 10.662013 10.715638 8.635035 8.011191 6.964387 0.000000 8.389595 6.832035 11.691113 10.674151 3.692456 2.750680 8.173341 5.268054 4.021000 7.741344 9.327385 9.377418 6.269337 6.966679 10.762787 8.863253 10.666516 3.947775 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714325 8.329496 9.535267 6.120033 10.880721 11.420408 11.213462 9.650625 8.923565 7.901693 1.768414 0.000000 7.230854 5.131324 10.119846 9.225601 2.434504 3.313930 6.642232 4.084420 4.363127 6.407773 7.966491 7.850561 4.876126 5.365369 9.458028 7.524518 9.142272 2.860966 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668832 7.058813 7.932920 4.747100 9.697528 10.037779 9.921035 8.251162 7.747012 6.511484 1.789067 1.774683 0.000000 4.417110 6.250742 8.723196 7.089995 3.844026 4.607546 5.662006 3.022415 3.833280 4.362783 6.185409 6.667834 3.922143 5.392891 7.175141 6.508712 7.518685 3.066144 3.033817 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994371 4.520770 7.437234 4.052909 7.142219 8.174787 7.218746 7.597568 6.373252 6.135847 6.305477 5.798426 5.471132 0.000000 5.368604 7.189146 9.731082 8.946923 6.150666 3.998346 7.169405 4.773802 2.745386 6.372149 6.450434 7.592082 6.043785 6.775411 7.199574 5.904304 8.829215 4.956758 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404426 3.949188 7.074637 8.032463 6.786110 6.663767 8.020092 7.739438 6.812359 5.164702 5.662293 6.175989 6.600784 6.494546 4.301900 0.000000 4.324676 7.612862 8.581887 6.850071 6.093553 6.724050 6.311702 4.714858 5.644696 4.887403 6.198832 6.942010 5.228144 6.562254 6.691278 6.846302 7.442058 5.266352 5.314087 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373685 4.750804 7.894966 5.513046 6.486982 7.780859 6.489028 7.909335 6.558518 6.868283 8.637673 8.240222 7.880301 2.471967 4.963366 0.000000 5.295461 8.407010 9.607109 8.760092 7.764653 6.329412 7.697385 5.996366 4.977017 6.746081 6.466420 7.837770 6.967996 7.744417 6.718760 6.278827 8.766721 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157132 5.081226 7.226792 8.462474 7.752533 5.956530 7.619749 7.064152 7.162623 5.395535 6.454269 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791732 8.592288 9.039697 7.753910 7.744670 7.399221 7.311107 5.974517 6.082193 6.093832 6.340037 7.528474 6.630299 7.652288 6.447167 6.739283 8.094512 6.678887 6.417581 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253616 6.201645 8.396137 7.230479 5.854411 7.491402 6.399202 7.704744 6.105149 7.015361 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8774,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1462;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243728 0.000000 3.597646 5.028257 2.267295 0.000000 5.388949 3.982752 8.327574 7.102748 0.000000 7.142258 6.804397 11.075431 10.126939 4.248997 0.000000 2.634602 2.377793 3.561928 2.762412 4.772614 7.734972 0.000000 3.199214 3.258696 6.742783 5.592444 2.275909 4.577169 3.290583 0.000000 6.431042 6.948474 10.674025 9.661685 4.625239 1.404520 7.481199 4.340926 0.000000 1.851564 3.293841 4.473807 3.037354 4.290466 7.110017 1.460853 2.571363 6.691828 0.000000 1.897131 3.940026 3.309001 3.276950 6.362408 8.193779 2.419780 4.298647 7.631888 2.744691 0.000000 2.766846 3.215560 2.382164 2.402594 6.131005 8.697588 1.458099 4.434688 8.336704 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405987 2.781076 5.944650 2.111065 1.433585 5.772229 1.561894 3.779814 3.463976 0.000000 3.304527 1.214221 4.758656 4.116504 3.715164 6.739998 1.382108 2.569830 6.688958 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177049 3.505782 7.818470 9.449833 3.735911 5.692535 8.750986 3.948461 1.533089 2.600640 5.193119 4.756978 0.000000 2.806444 3.733980 4.357387 4.709825 6.352007 7.606908 3.191688 4.352915 7.128456 3.663746 1.537148 2.560012 4.179798 3.469869 2.515956 0.000000 3.602787 4.516615 1.256072 1.258200 7.229203 10.062049 2.501803 5.631326 9.645195 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544178 3.891559 7.984830 6.810812 1.235257 3.643650 4.453912 1.363587 3.730521 3.818778 5.627497 5.682836 2.443543 3.495061 7.041088 5.535121 6.880629 0.000000 5.252074 5.022025 9.098612 8.000449 2.379785 2.218736 5.666360 2.420079 2.275991 4.966744 6.403798 6.744863 3.769562 4.738048 7.733195 6.091400 8.022448 1.486745 0.000000 5.220734 5.959460 9.487293 8.381735 3.720824 2.171061 6.267824 3.112668 1.317485 5.405243 6.519623 7.166646 4.535733 5.556005 7.670862 6.184234 8.420216 2.675332 1.440424 0.000000 6.543702 5.723903 10.210010 9.227135 2.964078 1.344400 6.762618 3.643949 2.248746 6.214950 7.546450 7.840255 4.903176 5.682845 8.908100 7.057899 9.179962 2.525234 1.374049 2.216952 0.000000 4.469159 6.311526 9.013510 7.817077 4.538434 3.579911 6.077770 3.295543 2.404764 5.024879 5.970055 6.819936 4.573603 5.682767 6.915028 5.832711 7.938926 3.398001 2.650951 1.480003 3.675092 0.000000 7.552815 5.876737 10.772851 9.878511 3.135404 2.412267 7.300121 4.473482 3.634802 6.958478 8.373329 8.444191 5.492169 6.066797 9.817879 7.837916 9.786679 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131768 6.451549 8.673355 7.189795 4.522813 4.597105 5.801260 3.273792 3.562719 4.528580 5.889666 6.618227 4.281285 5.612044 6.763159 6.112926 7.522807 3.532606 3.253398 2.508116 4.449106 1.404131 5.814319 0.000000 4.733837 6.992746 9.268118 8.283534 5.790967 4.267862 6.685670 4.300950 2.945817 5.724533 6.058881 7.168479 5.509300 6.412571 6.787608 5.769325 8.296386 4.593955 3.789050 2.495667 4.639917 1.403886 6.107633 2.423328 0.000000 4.081791 7.234604 8.599106 7.063111 5.752780 5.886603 6.173282 4.258706 4.729150 4.826861 5.902887 6.780888 5.011705 6.280254 6.482447 6.322107 7.485403 4.779624 4.618600 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685881 7.717211 9.193793 8.168453 6.792050 5.634490 7.006115 5.087374 4.285786 5.958353 6.067717 7.314297 6.089854 7.000498 6.504178 5.987540 8.257438 5.607048 5.009212 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369368 7.829833 8.863300 7.574283 6.778523 6.324324 6.768411 5.071964 5.023386 5.548295 5.990972 7.128094 5.873141 6.942148 6.346561 6.261148 7.861103 5.686783 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708997 3.653507 6.685446 5.665862 3.177958 4.520975 3.488253 1.012986 4.038160 2.729850 3.870221 4.361990 2.101445 2.978350 5.174513 3.797607 5.620633 2.071269 2.577693 2.814806 3.837847 2.715358 4.876055 2.893594 3.491164 3.759561 4.233601 4.349204 0.000000 2.442738 4.161077 4.574154 2.682730 4.770197 7.807769 2.160940 3.325236 7.352933 1.087481 3.446193 3.056286 2.278106 2.956528 4.375688 4.591222 3.318430 4.441121 5.625334 6.039664 6.901553 5.555599 7.639075 4.804053 6.313795 4.933247 6.407370 5.771265 3.571747 0.000000 3.664896 2.970979 2.505408 3.245170 6.460518 8.958200 2.078015 4.927954 8.714887 3.368519 2.188506 1.092690 4.011143 2.763952 3.128965 2.568132 2.177004 6.074635 7.113362 7.621579 8.082108 7.425751 8.555035 7.381453 7.736841 7.650225 7.989339 7.948574 4.878909 4.024763 0.000000 3.850384 3.087931 6.180966 4.746259 2.436215 6.206801 2.763909 2.064010 6.164478 2.234017 4.739845 4.208504 1.091820 2.223537 6.100997 5.234072 5.023215 2.564142 4.019627 4.952569 5.059547 5.106434 5.476272 4.655585 6.202730 5.440666 6.807198 6.475413 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250990 4.477285 8.167959 9.313552 4.533036 5.945069 8.499802 4.531818 2.174707 3.548650 5.693023 5.411881 1.094254 2.720184 3.958402 7.264482 7.761145 7.502709 8.922292 6.634901 9.941365 6.578334 6.298312 6.188261 5.886694 5.827610 5.268950 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824184 3.861212 8.500953 10.185576 4.191199 6.458031 9.561738 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781969 8.507217 8.517991 9.616754 7.854041 10.436532 7.780023 7.699087 7.553803 7.466779 7.392145 5.984204 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982548 2.915150 8.082509 9.973142 3.897945 6.003212 9.235003 3.939038 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366663 8.144942 8.087545 9.391363 7.238203 10.320411 6.875778 7.196493 6.457749 6.793983 6.411893 5.570070 4.089037 3.599505 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179314 5.053666 7.203838 8.473541 3.778237 5.328555 8.064453 4.521232 2.167101 2.858639 5.048276 4.087728 2.729770 1.096631 4.038302 6.463877 7.038380 7.180119 7.919686 6.887140 8.596569 7.207064 6.762796 7.398397 6.963512 7.280088 4.836312 5.400485 2.499363 6.057362 3.005473 2.549831 3.757161 0.000000 2.964073 4.581531 5.223765 5.457535 6.693014 7.353449 4.060120 4.591715 6.731074 4.223504 2.183084 3.519104 4.713212 4.277445 2.784024 1.094014 4.756720 5.728288 6.036252 5.882122 6.990929 5.404005 7.913589 5.810917 5.102476 5.930136 5.235733 5.655425 3.835883 5.129471 3.645827 5.801258 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480120 6.822060 2.928041 3.658983 6.502730 3.465143 2.193253 2.753126 3.570389 2.769771 3.481866 1.092793 4.278680 4.720122 5.306835 5.579151 6.186023 5.471108 6.859357 5.846066 5.583503 6.293214 6.047148 6.387321 3.220831 4.506195 2.641256 4.609489 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044034 6.120386 11.121695 10.426426 4.005370 2.676887 7.758942 5.106577 3.978569 7.560030 8.683325 8.796396 6.121397 6.481259 10.118262 7.967609 10.213393 4.007651 3.337702 4.238830 2.131388 5.692589 1.094062 6.542037 6.479174 7.903456 7.851285 8.481093 5.395489 8.332785 8.791443 6.221374 10.207692 10.662061 10.715665 8.635104 8.011261 6.964446 0.000000 8.389618 6.832075 11.691143 10.674156 3.692469 2.750670 8.173362 5.268064 4.020994 7.741353 9.327429 9.377451 6.269346 6.966705 10.762830 8.863319 10.666538 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252445 6.690385 7.643893 8.005596 8.424351 5.714334 8.329491 9.535311 6.120027 10.880770 11.420459 11.213492 9.650699 8.923635 7.901763 1.768414 0.000000 7.230876 5.131368 10.119876 9.225599 2.434496 3.313930 6.642249 4.084420 4.363127 6.407773 7.966537 7.850594 4.876122 5.365393 9.458076 7.524594 9.142291 2.860965 2.801680 4.118960 2.115801 5.449082 1.088696 5.950332 6.511815 7.319100 7.780876 8.134456 4.668836 7.058795 7.932966 4.747072 9.697582 10.037835 9.921066 8.251248 7.747093 6.511565 1.789067 1.774684 0.000000 4.417050 6.250712 8.723141 7.089947 3.844009 4.607553 5.661963 3.022387 3.833290 4.362737 6.185354 6.667784 3.922114 5.392857 7.175080 6.508664 7.518634 3.066124 3.033808 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401970 2.994339 4.520726 7.437187 4.052899 7.142157 8.174728 7.218682 7.597521 6.373203 6.135809 6.305470 5.798442 5.471120 0.000000 5.368683 7.189172 9.731158 8.947006 6.150683 3.998336 7.169463 4.773837 2.745370 6.372210 6.450516 7.592153 6.043827 6.775451 7.199668 5.904379 8.829294 4.956778 3.974896 2.693357 4.567795 2.154076 5.980819 3.404154 1.084873 3.877859 2.156806 3.404426 3.949229 7.074701 8.032529 6.786147 6.663866 8.020184 7.739533 6.812433 5.164783 5.662355 6.175992 6.600776 6.494561 4.301900 0.000000 4.324611 7.612836 8.581832 6.850042 6.093548 6.724053 6.311670 4.714850 5.644701 4.887378 6.198763 6.941960 5.228138 6.562231 6.691195 6.846231 7.442013 5.266346 5.314083 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373672 4.750792 7.894916 5.513065 6.486888 7.780777 6.488949 7.909262 6.558436 6.868226 8.637668 8.240234 7.880294 2.471966 4.963365 0.000000 5.295541 8.407033 9.607188 8.760194 7.764672 6.329404 7.697447 5.996403 4.977006 6.746152 6.466491 7.837840 6.968044 7.744458 6.718845 6.278871 8.766807 6.556700 5.909140 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081267 7.226875 8.462532 7.752586 5.956615 7.619828 7.064250 7.162664 5.395574 6.454301 8.551801 8.830817 8.630214 4.964877 2.481110 4.302582 0.000000 4.791746 8.592287 9.039713 7.753965 7.744681 7.399218 7.311130 5.974537 6.082189 6.093868 6.340033 7.528487 6.630328 7.652301 6.447159 6.739255 8.094541 6.678897 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253634 6.201700 8.396140 7.230525 5.854387 7.491389 6.399212 7.704711 6.105104 7.015336 9.563237 9.499364 9.193084 4.297363 4.301960 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0015,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0922,2.7992;1.6216,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4557,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.3369;-1.0652,5.0204,-.917; 0.2726365 0.1133970 0.0914602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028258 2.267295 0.000000 5.388950 3.982716 8.327567 7.102763 0.000000 7.142231 6.804388 11.075405 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199206 3.258696 6.742776 5.592439 2.275910 4.577167 3.290578 0.000000 6.431015 6.948471 10.674001 9.661664 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473807 3.037352 4.290476 7.110009 1.460853 2.571359 6.691815 0.000000 1.897130 3.940027 3.309006 3.276946 6.362391 8.193739 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697561 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739989 1.382108 2.569829 6.688951 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449787 3.735911 5.692523 8.750945 3.948463 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357393 4.709822 6.351970 7.606852 3.191686 4.352898 7.128414 3.663744 1.537148 2.560011 4.179793 3.469867 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631319 9.645172 3.259794 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544171 3.891540 7.984821 6.810815 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535088 6.880624 0.000000 5.252060 5.022013 9.098597 8.000443 2.379786 2.218736 5.666350 2.420077 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091359 8.022436 1.486745 0.000000 5.220714 5.959457 9.487276 8.381718 3.720823 2.171061 6.267812 3.112663 1.317485 5.405232 6.519597 7.166628 4.535727 5.555999 7.670834 6.184202 8.420198 2.675331 1.440424 0.000000 6.543682 5.723888 10.209989 9.227130 2.964081 1.344400 6.762607 3.643949 2.248747 6.214947 7.546413 7.840232 4.903178 5.682835 8.908061 7.057843 9.179946 2.525235 1.374048 2.216952 0.000000 4.469140 6.311527 9.013494 7.817050 4.538430 3.579912 6.077755 3.295531 2.404765 5.024860 5.970039 6.819921 4.573589 5.682760 6.915010 5.832699 7.938906 3.397996 2.650949 1.480003 3.675091 0.000000 7.552795 5.876712 10.772827 9.878511 3.135407 2.412268 7.300110 4.473483 3.634803 6.958478 8.373289 8.444165 5.492175 6.066783 9.817836 7.837851 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131797 6.451566 8.673378 7.189803 4.522817 4.597102 5.801275 3.273798 3.562714 4.528591 5.889696 6.618249 4.281288 5.612058 6.763193 6.112958 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733777 6.992732 9.268064 8.283466 5.790953 4.267868 6.685625 4.300920 2.945827 5.724482 6.058827 7.168429 5.509264 6.412543 6.787547 5.769283 8.296328 4.593938 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081821 7.234620 8.599129 7.063106 5.752779 5.886601 6.173291 4.258704 4.729147 4.826861 5.902924 6.780910 5.011698 6.280263 6.482492 6.322154 7.485416 4.779623 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685821 7.717197 9.193738 8.168373 6.792035 5.634495 7.006067 5.087343 4.285795 5.958295 6.067670 7.314248 6.089813 7.000468 6.504123 5.987516 8.257374 5.607031 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369350 7.829833 8.863282 7.574232 6.778513 6.324326 6.768388 5.071945 5.023388 5.548260 5.990971 7.128080 5.873113 6.942136 6.346561 6.261168 7.861073 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685435 5.665845 3.177959 4.520971 3.488246 1.012986 4.038154 2.729837 3.870204 4.361980 2.101444 2.978356 5.174494 3.797594 5.620619 2.071269 2.577691 2.814800 3.837846 2.715347 4.876054 2.893605 3.491130 3.759564 4.233567 4.349186 0.000000 2.442738 4.161076 4.574155 2.682730 4.770221 7.807769 2.160940 3.325235 7.352924 1.087480 3.446193 3.056287 2.278106 2.956528 4.375691 4.591220 3.318430 4.441132 5.625338 6.039655 6.901560 5.555576 7.639090 4.804056 6.313738 4.933233 6.407301 5.771213 3.571732 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958170 2.078015 4.927946 8.714863 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568132 2.177005 6.074617 7.113341 7.621561 8.082078 7.425740 8.554999 7.381476 7.736799 7.650251 7.989300 7.948568 4.878903 4.024764 0.000000 3.850384 3.087932 6.180969 4.746267 2.436234 6.206812 2.763912 2.064012 6.164478 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234068 5.023219 2.564152 4.019635 4.952565 5.059563 5.106415 5.476296 4.655572 6.202693 5.440639 6.807151 6.475369 2.945741 2.511766 4.744190 0.000000 3.010240 6.055932 4.250999 4.477280 8.167944 9.313499 4.533036 5.945056 8.499756 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264463 7.761113 7.502677 8.922247 6.634883 9.941314 6.578371 6.298250 6.188316 5.886643 5.827621 5.268929 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861212 8.500936 10.185526 4.191199 6.458019 9.561696 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786638 2.970082 7.781950 8.507186 8.517962 9.616710 7.854024 10.436481 7.780056 7.699029 7.553849 7.466730 7.392149 5.984187 5.161350 3.016840 6.774014 1.774276 0.000000 2.938697 5.908080 2.982555 2.915145 8.082509 9.973106 3.897946 6.003204 9.234968 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144923 8.087521 9.391335 7.238183 10.320382 6.875809 7.196427 6.457786 6.793916 6.411879 5.570051 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203795 8.473480 3.778234 5.328537 8.064409 4.521229 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463841 7.038337 7.180086 7.919625 6.887129 8.596495 7.207096 6.762758 7.398446 6.963492 7.280112 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223772 5.457531 6.692977 7.353384 4.060119 4.591697 6.731025 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728254 6.036208 5.882087 6.990867 5.403995 7.913517 5.810955 5.102436 5.930194 5.235717 5.655459 3.835869 5.129470 3.645827 5.801254 2.537298 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855291 5.030363 5.480074 6.822006 2.928039 3.658964 6.502691 3.465139 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720084 5.306793 5.579121 6.185966 5.471098 6.859289 5.846092 5.583469 6.293252 6.047132 6.387338 3.220822 4.506192 2.641259 4.609482 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044020 6.120387 11.121683 10.426437 4.005385 2.676880 7.758946 5.106593 3.978566 7.560042 8.683291 8.796382 6.121420 6.481267 10.118222 7.967550 10.213389 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851286 8.481095 5.395502 8.332809 8.791421 6.221416 10.207642 10.662015 10.715639 8.635036 8.011192 6.964389 0.000000 8.389594 6.832036 11.691113 10.674150 3.692455 2.750680 8.173341 5.268053 4.021000 7.741344 9.327385 9.377418 6.269337 6.966679 10.762787 8.863253 10.666516 3.947775 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643882 8.005598 8.424347 5.714325 8.329495 9.535268 6.120032 10.880720 11.420408 11.213462 9.650625 8.923565 7.901693 1.768414 0.000000 7.230854 5.131325 10.119847 9.225601 2.434505 3.313930 6.642232 4.084420 4.363127 6.407773 7.966490 7.850561 4.876127 5.365369 9.458028 7.524517 9.142273 2.860967 2.801678 4.118959 2.115801 5.449079 1.088696 5.950337 6.511804 7.319102 7.780865 8.134451 4.668831 7.058814 7.932920 4.747101 9.697527 10.037779 9.921035 8.251161 7.747011 6.511483 1.789067 1.774683 0.000000 4.417112 6.250743 8.723196 7.089994 3.844026 4.607545 5.662006 3.022416 3.833279 4.362783 6.185411 6.667835 3.922144 5.392892 7.175142 6.508714 7.518685 3.066144 3.033817 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994372 4.520770 7.437235 4.052909 7.142221 8.174789 7.218747 7.597570 6.373255 6.135849 6.305477 5.798425 5.471132 0.000000 5.368601 7.189146 9.731080 8.946920 6.150665 3.998346 7.169403 4.773801 2.745387 6.372146 6.450432 7.592080 6.043784 6.775410 7.199572 5.904304 8.829213 4.956757 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949186 7.074634 8.032462 6.786108 6.663765 8.020090 7.739435 6.812359 5.164702 5.662293 6.175989 6.600785 6.494545 4.301900 0.000000 4.324677 7.612862 8.581886 6.850069 6.093552 6.724049 6.311701 4.714859 5.644696 4.887402 6.198834 6.942010 5.228144 6.562254 6.691280 6.846305 7.442057 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373686 4.750802 7.894967 5.513044 6.486984 7.780861 6.489030 7.909338 6.558521 6.868285 8.637673 8.240220 7.880301 2.471967 4.963366 0.000000 5.295457 8.407010 9.607106 8.760087 7.764652 6.329412 7.697382 5.996365 4.977018 6.746078 6.466418 7.837768 6.967994 7.744416 6.718757 6.278827 8.766717 6.556678 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081225 7.226787 8.462473 7.752531 5.956528 7.619746 7.064149 7.162624 5.395536 6.454270 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791730 8.592288 9.039694 7.753906 7.744669 7.399221 7.311105 5.974516 6.082193 6.093829 6.340037 7.528473 6.630297 7.652287 6.447166 6.739285 8.094509 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253616 6.201641 8.396136 7.230477 5.854411 7.491401 6.399201 7.704746 6.105152 7.015362 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982744 8.327572 7.102752 0.000000 7.142254 6.804393 11.075425 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734969 0.000000 3.199213 3.258696 6.742782 5.592443 2.275909 4.577168 3.290582 0.000000 6.431038 6.948471 10.674019 9.661682 4.625239 1.404520 7.481196 4.340925 0.000000 1.851564 3.293842 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940026 3.309002 3.276948 6.362404 8.193771 2.419780 4.298645 7.631881 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697582 1.458099 4.434686 8.336699 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405988 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715159 6.739995 1.382108 2.569830 6.688955 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818467 9.449824 3.735911 5.692532 8.750978 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357388 4.709824 6.351999 7.606896 3.191687 4.352911 7.128446 3.663746 1.537148 2.560011 4.179797 3.469868 2.515956 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062045 2.501804 5.631325 9.645190 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544177 3.891554 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495057 7.041084 5.535114 6.880628 0.000000 5.252072 5.022020 9.098609 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403792 6.744859 3.769562 4.738045 7.733189 6.091390 8.022446 1.486745 0.000000 5.220731 5.959457 9.487290 8.381733 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519617 7.166642 4.535732 5.556003 7.670856 6.184225 8.420213 2.675332 1.440424 0.000000 6.543699 5.723898 10.210005 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546442 7.840250 4.903176 5.682842 8.908092 7.057887 9.179959 2.525234 1.374049 2.216952 0.000000 4.469156 6.311524 9.013507 7.817073 4.538433 3.579911 6.077767 3.295540 2.404764 5.024876 5.970051 6.819932 4.573600 5.682764 6.915024 5.832705 7.938922 3.398000 2.650950 1.480003 3.675092 0.000000 7.552812 5.876730 10.772845 9.878511 3.135404 2.412267 7.300118 4.473483 3.634803 6.958478 8.373321 8.444186 5.492171 6.066793 9.817871 7.837903 9.786676 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673362 7.189800 4.522815 4.597104 5.801264 3.273793 3.562717 4.528584 5.889672 6.618232 4.281287 5.612048 6.763166 6.112931 7.522813 3.532608 3.253399 2.508115 4.449106 1.404131 5.814320 0.000000 4.733825 6.992739 9.268105 8.283521 5.790964 4.267863 6.685660 4.300943 2.945820 5.724523 6.058868 7.168466 5.509292 6.412563 6.787594 5.769311 8.296374 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423328 0.000000 4.081798 7.234607 8.599114 7.063114 5.752782 5.886602 6.173286 4.258705 4.729149 4.826863 5.902894 6.780893 5.011705 6.280257 6.482456 6.322114 7.485408 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685869 7.717205 9.193782 8.168438 6.792047 5.634491 7.006104 5.087367 4.285788 5.958341 6.067705 7.314285 6.089846 7.000490 6.504164 5.987530 8.257425 5.607045 5.009210 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369364 7.829831 8.863297 7.574276 6.778522 6.324325 6.768407 5.071960 5.023386 5.548290 5.990970 7.128091 5.873136 6.942145 6.346560 6.261148 7.861099 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653509 6.685444 5.665860 3.177958 4.520974 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174509 3.797604 5.620631 2.071269 2.577692 2.814805 3.837848 2.715355 4.876055 2.893596 3.491155 3.759561 4.233593 4.349199 0.000000 2.442739 4.161076 4.574155 2.682731 4.770202 7.807770 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441123 5.625336 6.039664 6.901556 5.555597 7.639079 4.804057 6.313785 4.933249 6.407358 5.771258 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460513 8.958192 2.078015 4.927952 8.714880 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074630 7.113356 7.621573 8.082100 7.425747 8.555027 7.381457 7.736829 7.650230 7.989328 7.948571 4.878907 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223537 6.100997 5.234071 5.023216 2.564144 4.019629 4.952568 5.059550 5.106431 5.476277 4.655585 6.202723 5.440664 6.807189 6.475406 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313542 4.533036 5.945066 8.499793 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761139 7.502703 8.922284 6.634896 9.941356 6.578341 6.298298 6.188272 5.886681 5.827610 5.268946 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824186 3.861210 8.500949 10.185566 4.191199 6.458029 9.561729 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781965 8.507210 8.517985 9.616745 7.854036 10.436522 7.780029 7.699073 7.553812 7.466767 7.392145 5.984201 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915148 8.082508 9.973135 3.897945 6.003210 9.234996 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366662 8.144938 8.087540 9.391358 7.238199 10.320405 6.875785 7.196479 6.457758 6.793969 6.411890 5.570066 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128436 4.179315 5.053665 7.203828 8.473527 3.778236 5.328551 8.064442 4.521231 2.167101 2.858639 5.048274 4.087727 2.729771 1.096631 4.038302 6.463868 7.038370 7.180110 7.919673 6.887134 8.596553 7.207069 6.762783 7.398404 6.963502 7.280089 4.836309 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581531 5.223766 5.457534 6.693006 7.353435 4.060120 4.591711 6.731062 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728281 6.036242 5.882113 6.990916 5.403999 7.913575 5.810922 5.102463 5.930144 5.235724 5.655427 3.835879 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480109 6.822047 2.928040 3.658978 6.502720 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720113 5.306825 5.579142 6.186011 5.471103 6.859343 5.846069 5.583490 6.293219 6.047140 6.387320 3.220828 4.506195 2.641256 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044032 6.120383 11.121690 10.426428 4.005372 2.676886 7.758941 5.106581 3.978569 7.560032 8.683317 8.796391 6.121401 6.481259 10.118253 7.967596 10.213391 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395492 8.332789 8.791436 6.221381 10.207683 10.662051 10.715660 8.635088 8.011247 6.964433 0.000000 8.389615 6.832067 11.691137 10.674157 3.692468 2.750671 8.173359 5.268063 4.020995 7.741352 9.327421 9.377445 6.269345 6.966700 10.762822 8.863306 10.666535 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252443 6.690386 7.643891 8.005597 8.424351 5.714333 8.329494 9.535302 6.120029 10.880761 11.420449 11.213487 9.650684 8.923621 7.901749 1.768414 0.000000 7.230873 5.131359 10.119870 9.225600 2.434497 3.313930 6.642246 4.084421 4.363127 6.407774 7.966529 7.850588 4.876124 5.365388 9.458067 7.524580 9.142288 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319100 7.780874 8.134456 4.668836 7.058799 7.932957 4.747077 9.697573 10.037825 9.921061 8.251231 7.747078 6.511550 1.789067 1.774684 0.000000 4.417064 6.250720 8.723155 7.089961 3.844015 4.607551 5.661974 3.022394 3.833287 4.362749 6.185366 6.667796 3.922123 5.392866 7.175093 6.508673 7.518648 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994346 4.520739 7.437198 4.052904 7.142170 8.174741 7.218696 7.597530 6.373212 6.135816 6.305472 5.798440 5.471123 0.000000 5.368666 7.189162 9.731140 8.946988 6.150678 3.998338 7.169449 4.773828 2.745374 6.372197 6.450496 7.592135 6.043817 6.775439 7.199646 5.904358 8.829275 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404154 1.084873 3.877859 2.156806 3.404426 3.949218 7.074688 8.032510 6.786138 6.663844 8.020162 7.739512 6.812411 5.164761 5.662336 6.175990 6.600777 6.494558 4.301900 0.000000 4.324626 7.612843 8.581847 6.850053 6.093551 6.724052 6.311680 4.714853 5.644699 4.887386 6.198778 6.941973 5.228141 6.562238 6.691213 6.846245 7.442026 5.266349 5.314084 4.655317 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373675 4.750799 7.894928 5.513064 6.486907 7.780795 6.488967 7.909276 6.558451 6.868237 8.637669 8.240232 7.880296 2.471966 4.963365 0.000000 5.295523 8.407024 9.607170 8.760172 7.764668 6.329406 7.697432 5.996394 4.977008 6.746137 6.466472 7.837823 6.968033 7.744447 6.718824 6.278856 8.766788 6.556695 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403386 1.085622 2.157133 5.081256 7.226859 8.462516 7.752575 5.956594 7.619808 7.064228 7.162649 5.395559 6.454288 8.551800 8.830818 8.630211 4.964877 2.481110 4.302582 0.000000 4.791743 8.592286 9.039711 7.753956 7.744679 7.399219 7.311126 5.974532 6.082190 6.093862 6.340032 7.528484 6.630323 7.652298 6.447160 6.739257 8.094537 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253630 6.201692 8.396138 7.230518 5.854390 7.491390 6.399210 7.704714 6.105109 7.015338 9.563237 9.499364 9.193084 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9768,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309833 0.000000 4.638647 5.243724 0.000000 3.597637 5.028259 2.267295 0.000000 5.388950 3.982709 8.327566 7.102766 0.000000 7.142228 6.804383 11.075400 10.126924 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772607 7.734955 0.000000 3.199205 3.258696 6.742776 5.592439 2.275910 4.577166 3.290578 0.000000 6.431013 6.948467 10.673997 9.661663 4.625241 1.404520 7.481182 4.340920 0.000000 1.851564 3.293842 4.473808 3.037353 4.290477 7.110008 1.460853 2.571359 6.691814 0.000000 1.897130 3.940028 3.309006 3.276945 6.362389 8.193732 2.419779 4.298633 7.631848 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130991 8.697556 1.458099 4.434679 8.336676 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781079 5.944650 2.111065 1.433586 5.772224 1.561894 3.779811 3.463975 0.000000 3.304531 1.214220 4.758654 4.116506 3.715141 6.739986 1.382108 2.569829 6.688948 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818456 9.449779 3.735911 5.692522 8.750939 3.948463 1.533089 2.600640 5.193117 4.756979 0.000000 2.806444 3.733981 4.357393 4.709822 6.351964 7.606841 3.191686 4.352895 7.128404 3.663744 1.537148 2.560012 4.179792 3.469866 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062024 2.501803 5.631319 9.645169 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891536 7.984819 6.810817 1.235257 3.643650 4.453904 1.363587 3.730520 3.818781 5.627475 5.682821 2.443544 3.495047 7.041069 5.535082 6.880623 0.000000 5.252058 5.022009 9.098594 8.000444 2.379786 2.218736 5.666348 2.420077 2.275991 4.966741 6.403767 6.744842 3.769561 4.738036 7.733163 6.091351 8.022434 1.486745 0.000000 5.220712 5.959454 9.487273 8.381718 3.720823 2.171061 6.267810 3.112662 1.317485 5.405231 6.519593 7.166625 4.535727 5.555997 7.670829 6.184195 8.420196 2.675330 1.440424 0.000000 6.543679 5.723882 10.209984 9.227130 2.964082 1.344400 6.762604 3.643949 2.248747 6.214947 7.546407 7.840227 4.903178 5.682831 8.908054 7.057832 9.179943 2.525236 1.374048 2.216952 0.000000 4.469139 6.311526 9.013492 7.817050 4.538429 3.579912 6.077754 3.295530 2.404765 5.024859 5.970036 6.819918 4.573587 5.682759 6.915007 5.832695 7.938904 3.397996 2.650949 1.480003 3.675091 0.000000 7.552792 5.876704 10.772822 9.878511 3.135408 2.412268 7.300107 4.473483 3.634803 6.958478 8.373281 8.444159 5.492175 6.066779 9.817829 7.837838 9.786660 3.235516 2.631024 3.696266 1.486243 5.137487 0.000000 4.131803 6.451569 8.673384 7.189809 4.522818 4.597101 5.801279 3.273799 3.562713 4.528596 5.889702 6.618254 4.281291 5.612061 6.763199 6.112962 7.522831 3.532613 3.253402 2.508115 4.449106 1.404131 5.814319 0.000000 4.733769 6.992727 9.268056 8.283458 5.790951 4.267869 6.685619 4.300916 2.945829 5.724476 6.058818 7.168421 5.509259 6.412537 6.787537 5.769273 8.296320 4.593936 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081828 7.234623 8.599136 7.063113 5.752780 5.886601 6.173295 4.258704 4.729147 4.826865 5.902931 6.780916 5.011699 6.280266 6.482500 6.322160 7.485423 4.779624 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685813 7.717193 9.193730 8.168365 6.792033 5.634496 7.006060 5.087339 4.285797 5.958288 6.067662 7.314240 6.089808 7.000463 6.504114 5.987509 8.257367 5.607029 5.009205 3.777657 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369349 7.829833 8.863282 7.574231 6.778512 6.324327 6.768386 5.071942 5.023389 5.548258 5.990971 7.128079 5.873110 6.942135 6.346562 6.261169 7.861073 5.686772 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708975 3.653522 6.685433 5.665843 3.177959 4.520970 3.488245 1.012987 4.038153 2.729836 3.870202 4.361978 2.101443 2.978356 5.174491 3.797591 5.620618 2.071269 2.577691 2.814799 3.837845 2.715345 4.876054 2.893607 3.491124 3.759565 4.233562 4.349183 0.000000 2.442738 4.161076 4.574156 2.682731 4.770225 7.807770 2.160940 3.325235 7.352925 1.087480 3.446194 3.056288 2.278106 2.956528 4.375692 4.591220 3.318431 4.441134 5.625340 6.039656 6.901563 5.555576 7.639092 4.804061 6.313733 4.933237 6.407294 5.771210 3.571731 0.000000 3.664896 2.970978 2.505408 3.245172 6.460492 8.958162 2.078015 4.927945 8.714857 3.368519 2.188506 1.092690 4.011142 2.763951 3.128963 2.568132 2.177005 6.074613 7.113335 7.621556 8.082071 7.425737 8.554990 7.381480 7.736790 7.650256 7.989293 7.948568 4.878901 4.024764 0.000000 3.850384 3.087932 6.180971 4.746269 2.436237 6.206814 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091821 2.223539 6.100999 5.234067 5.023221 2.564154 4.019636 4.952565 5.059565 5.106414 5.476300 4.655573 6.202688 5.440638 6.807145 6.475365 2.945741 2.511766 4.744191 0.000000 3.010241 6.055932 4.250999 4.477279 8.167942 9.313490 4.533036 5.945054 8.499748 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264461 7.761108 7.502672 8.922239 6.634880 9.941306 6.578377 6.298240 6.188325 5.886635 5.827624 5.268926 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861211 8.500933 10.185517 4.191199 6.458017 9.561689 4.711184 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970082 7.781946 8.507181 8.517956 9.616702 7.854021 10.436472 7.780062 7.699019 7.553857 7.466722 7.392151 5.984184 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082508 9.973100 3.897946 6.003202 9.234963 3.939042 2.181422 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366654 8.144920 8.087518 9.391331 7.238181 10.320377 6.875816 7.196418 6.457795 6.793907 6.411879 5.570048 4.089043 3.599503 6.159135 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203788 8.473467 3.778234 5.328534 8.064398 4.521229 2.167101 2.858638 5.048268 4.087724 2.729771 1.096631 4.038303 6.463834 7.038328 7.180078 7.919613 6.887124 8.596481 7.207100 6.762747 7.398452 6.963485 7.280114 4.836297 5.400484 2.499362 6.057357 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223772 5.457530 6.692971 7.353371 4.060119 4.591694 6.731014 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728248 6.036199 5.882078 6.990855 5.403990 7.913504 5.810958 5.102426 5.930200 5.235710 5.655461 3.835865 5.129470 3.645827 5.801253 2.537299 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855291 5.030363 5.480066 6.821994 2.928038 3.658961 6.502681 3.465139 2.193253 2.753127 3.570380 2.769768 3.481866 1.092793 4.278681 4.720077 5.306784 5.579113 6.185955 5.471093 6.859276 5.846095 5.583461 6.293257 6.047126 6.387339 3.220820 4.506192 2.641258 4.609481 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044015 6.120378 11.121674 10.426434 4.005385 2.676880 7.758941 5.106593 3.978566 7.560040 8.683281 8.796373 6.121419 6.481261 10.118211 7.967535 10.213382 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479172 7.903460 7.851285 8.481094 5.395501 8.332809 8.791409 6.221419 10.207630 10.662002 10.715631 8.635019 8.011175 6.964373 0.000000 8.389593 6.832029 11.691109 10.674152 3.692457 2.750680 8.173339 5.268054 4.021000 7.741345 9.327379 9.377413 6.269338 6.966675 10.762781 8.863242 10.666514 3.947776 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690389 7.643883 8.005598 8.424347 5.714325 8.329500 9.535260 6.120036 10.880714 11.420400 11.213459 9.650612 8.923552 7.901681 1.768414 0.000000 7.230852 5.131317 10.119842 9.225602 2.434505 3.313930 6.642230 4.084420 4.363127 6.407774 7.966484 7.850556 4.876127 5.365365 9.458022 7.524507 9.142270 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950337 6.511802 7.319102 7.780864 8.134451 4.668831 7.058816 7.932912 4.747105 9.697520 10.037771 9.921031 8.251148 7.747000 6.511471 1.789067 1.774683 0.000000 4.417123 6.250748 8.723207 7.090007 3.844029 4.607544 5.662015 3.022421 3.833277 4.362794 6.185421 6.667845 3.922150 5.392899 7.175153 6.508721 7.518697 3.066148 3.033818 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994378 4.520781 7.437244 4.052914 7.142231 8.174800 7.218759 7.597577 6.373261 6.135855 6.305477 5.798425 5.471133 0.000000 5.368589 7.189139 9.731066 8.946909 6.150662 3.998348 7.169392 4.773795 2.745389 6.372137 6.450418 7.592067 6.043777 6.775402 7.199556 5.904288 8.829200 4.956754 3.974886 2.693358 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949179 7.074626 8.032448 6.786102 6.663748 8.020073 7.739420 6.812342 5.164685 5.662279 6.175988 6.600785 6.494543 4.301900 0.000000 4.324689 7.612868 8.581900 6.850081 6.093554 6.724049 6.311710 4.714861 5.644695 4.887411 6.198847 6.942022 5.228147 6.562260 6.691295 6.846316 7.442070 5.266354 5.314087 4.655317 6.549655 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373689 4.750810 7.894978 5.513045 6.487000 7.780876 6.489045 7.909349 6.558533 6.868294 8.637674 8.240221 7.880302 2.471967 4.963366 0.000000 5.295446 8.407004 9.607093 8.760074 7.764649 6.329414 7.697372 5.996358 4.977020 6.746068 6.466406 7.837757 6.967986 7.744409 6.718743 6.278816 8.766705 6.556675 5.909131 4.644165 6.780487 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081218 7.226778 8.462462 7.752523 5.956514 7.619733 7.064134 7.162613 5.395525 6.454261 8.551799 8.830823 8.630198 4.964877 2.481111 4.302582 0.000000 4.791730 8.592288 9.039695 7.753904 7.744668 7.399221 7.311104 5.974513 6.082193 6.093827 6.340038 7.528473 6.630294 7.652286 6.447169 6.739288 8.094509 6.678885 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253613 6.201637 8.396137 7.230472 5.854415 7.491405 6.399202 7.704749 6.105156 7.015364 9.563239 9.499360 9.193078 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8141;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726360 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638646 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982743 8.327572 7.102752 0.000000 7.142254 6.804391 11.075424 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258696 6.742782 5.592444 2.275910 4.577168 3.290582 0.000000 6.431039 6.948469 10.674019 9.661683 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293842 4.473808 3.037355 4.290468 7.110016 1.460854 2.571362 6.691827 0.000000 1.897130 3.940026 3.309001 3.276949 6.362404 8.193770 2.419780 4.298645 7.631880 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697581 1.458099 4.434686 8.336698 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405989 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715159 6.739994 1.382108 2.569830 6.688954 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818467 9.449823 3.735911 5.692532 8.750977 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357387 4.709824 6.351999 7.606895 3.191688 4.352911 7.128444 3.663746 1.537148 2.560012 4.179797 3.469868 2.515957 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062045 2.501804 5.631325 9.645191 3.259796 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544177 3.891553 7.984828 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495057 7.041085 5.535114 6.880628 0.000000 5.252072 5.022019 9.098609 8.000450 2.379785 2.218736 5.666357 2.420079 2.275991 4.966745 6.403792 6.744859 3.769562 4.738045 7.733189 6.091390 8.022446 1.486745 0.000000 5.220732 5.959456 9.487290 8.381735 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519617 7.166642 4.535732 5.556002 7.670856 6.184224 8.420213 2.675332 1.440424 0.000000 6.543699 5.723897 10.210004 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546442 7.840249 4.903176 5.682841 8.908092 7.057886 9.179959 2.525234 1.374049 2.216952 0.000000 4.469157 6.311524 9.013507 7.817075 4.538434 3.579911 6.077767 3.295540 2.404764 5.024877 5.970051 6.819932 4.573601 5.682765 6.915024 5.832704 7.938923 3.398001 2.650951 1.480003 3.675092 0.000000 7.552812 5.876728 10.772844 9.878511 3.135404 2.412267 7.300118 4.473483 3.634802 6.958478 8.373321 8.444184 5.492170 6.066792 9.817871 7.837902 9.786675 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673362 7.189802 4.522815 4.597104 5.801265 3.273793 3.562718 4.528585 5.889672 6.618232 4.281288 5.612048 6.763166 6.112929 7.522815 3.532609 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733826 6.992739 9.268106 8.283523 5.790965 4.267863 6.685661 4.300944 2.945820 5.724525 6.058868 7.168467 5.509293 6.412563 6.787595 5.769310 8.296375 4.593952 3.789049 2.495667 4.639917 1.403886 6.107633 2.423329 0.000000 4.081798 7.234607 8.599115 7.063117 5.752782 5.886602 6.173287 4.258705 4.729149 4.826865 5.902894 6.780894 5.011706 6.280257 6.482456 6.322113 7.485410 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685871 7.717204 9.193783 8.168441 6.792048 5.634491 7.006105 5.087368 4.285788 5.958343 6.067705 7.314286 6.089847 7.000491 6.504165 5.987529 8.257427 5.607045 5.009211 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369366 7.829831 8.863299 7.574279 6.778522 6.324325 6.768408 5.071960 5.023386 5.548292 5.990971 7.128092 5.873138 6.942146 6.346561 6.261147 7.861101 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653508 6.685444 5.665860 3.177958 4.520974 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174509 3.797604 5.620631 2.071269 2.577692 2.814805 3.837847 2.715355 4.876055 2.893595 3.491156 3.759561 4.233593 4.349199 0.000000 2.442739 4.161076 4.574156 2.682732 4.770202 7.807771 2.160940 3.325236 7.352934 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591222 3.318431 4.441124 5.625337 6.039665 6.901556 5.555599 7.639078 4.804059 6.313788 4.933251 6.407361 5.771261 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460512 8.958190 2.078015 4.927952 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074629 7.113355 7.621573 8.082099 7.425747 8.555025 7.381457 7.736829 7.650231 7.989328 7.948572 4.878906 4.024764 0.000000 3.850384 3.087931 6.180968 4.746262 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100997 5.234071 5.023216 2.564144 4.019629 4.952569 5.059550 5.106433 5.476276 4.655586 6.202724 5.440665 6.807191 6.475407 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313542 4.533036 5.945066 8.499793 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761139 7.502703 8.922284 6.634896 9.941356 6.578340 6.298299 6.188271 5.886682 5.827610 5.268946 5.001356 4.040965 6.660081 0.000000 3.774482 5.659901 2.824185 3.861210 8.500949 10.185565 4.191199 6.458029 9.561729 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781965 8.507210 8.517984 9.616745 7.854036 10.436521 7.780029 7.699073 7.553812 7.466767 7.392145 5.984201 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915148 8.082508 9.973135 3.897945 6.003210 9.234997 3.939039 2.181423 2.864346 5.371652 5.100158 1.091261 3.476098 2.611984 7.366662 8.144938 8.087541 9.391358 7.238199 10.320405 6.875786 7.196481 6.457758 6.793970 6.411892 5.570066 4.089038 3.599505 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179315 5.053665 7.203829 8.473525 3.778237 5.328551 8.064440 4.521232 2.167101 2.858639 5.048274 4.087727 2.729771 1.096631 4.038302 6.463868 7.038369 7.180108 7.919672 6.887133 8.596552 7.207067 6.762782 7.398403 6.963501 7.280088 4.836309 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581532 5.223766 5.457534 6.693006 7.353434 4.060120 4.591711 6.731061 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728281 6.036242 5.882112 6.990915 5.403998 7.913575 5.810920 5.102462 5.930142 5.235722 5.655425 3.835879 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480110 6.822045 2.928041 3.658979 6.502718 3.465143 2.193253 2.753126 3.570387 2.769771 3.481866 1.092793 4.278680 4.720113 5.306824 5.579141 6.186009 5.471101 6.859342 5.846068 5.583489 6.293218 6.047139 6.387319 3.220828 4.506195 2.641256 4.609488 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044031 6.120379 11.121687 10.426425 4.005371 2.676886 7.758939 5.106579 3.978569 7.560030 8.683315 8.796388 6.121399 6.481255 10.118251 7.967593 10.213388 4.007652 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903456 7.851285 8.481092 5.395491 8.332787 8.791432 6.221380 10.207681 10.662049 10.715658 8.635086 8.011245 6.964430 0.000000 8.389616 6.832066 11.691137 10.674158 3.692469 2.750670 8.173359 5.268064 4.020994 7.741353 9.327420 9.377444 6.269346 6.966700 10.762822 8.863306 10.666535 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005597 8.424351 5.714333 8.329495 9.535301 6.120030 10.880761 11.420449 11.213487 9.650683 8.923621 7.901748 1.768414 0.000000 7.230873 5.131358 10.119869 9.225600 2.434497 3.313930 6.642245 4.084421 4.363127 6.407773 7.966529 7.850587 4.876123 5.365387 9.458067 7.524580 9.142287 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511813 7.319100 7.780874 8.134456 4.668836 7.058798 7.932956 4.747076 9.697573 10.037825 9.921061 8.251231 7.747078 6.511550 1.789067 1.774684 0.000000 4.417063 6.250719 8.723156 7.089963 3.844015 4.607552 5.661974 3.022394 3.833288 4.362750 6.185366 6.667796 3.922123 5.392866 7.175093 6.508672 7.518649 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994346 4.520741 7.437198 4.052905 7.142169 8.174741 7.218696 7.597529 6.373210 6.135815 6.305472 5.798441 5.471122 0.000000 5.368668 7.189161 9.731141 8.946991 6.150679 3.998338 7.169450 4.773829 2.745373 6.372198 6.450497 7.592136 6.043818 6.775440 7.199647 5.904358 8.829277 4.956774 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949219 7.074691 8.032510 6.786140 6.663845 8.020162 7.739513 6.812410 5.164760 5.662335 6.175990 6.600777 6.494558 4.301900 0.000000 4.324626 7.612843 8.581849 6.850056 6.093551 6.724052 6.311681 4.714852 5.644700 4.887388 6.198778 6.941974 5.228142 6.562238 6.691212 6.846243 7.442028 5.266349 5.314084 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373675 4.750802 7.894928 5.513066 6.486906 7.780794 6.488967 7.909275 6.558449 6.868235 8.637669 8.240233 7.880296 2.471966 4.963365 0.000000 5.295525 8.407024 9.607171 8.760176 7.764668 6.329406 7.697434 5.996394 4.977008 6.746139 6.466473 7.837824 6.968035 7.744447 6.718825 6.278855 8.766790 6.556695 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081257 7.226862 8.462516 7.752576 5.956595 7.619808 7.064231 7.162648 5.395558 6.454287 8.551800 8.830818 8.630212 4.964877 2.481110 4.302582 0.000000 4.791744 8.592286 9.039713 7.753960 7.744680 7.399219 7.311127 5.974532 6.082190 6.093864 6.340033 7.528486 6.630324 7.652299 6.447160 6.739256 8.094540 6.678896 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253630 6.201695 8.396139 7.230519 5.854390 7.491390 6.399212 7.704713 6.105107 7.015337 9.563237 9.499365 9.193084 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388949 3.982716 8.327567 7.102763 0.000000 7.142232 6.804386 11.075405 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199206 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431017 6.948469 10.674001 9.661666 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193739 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697561 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772225 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739988 1.382108 2.569829 6.688950 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449788 3.735911 5.692523 8.750946 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357392 4.709822 6.351970 7.606852 3.191686 4.352898 7.128413 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891540 7.984821 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535089 6.880624 0.000000 5.252060 5.022012 9.098597 8.000444 2.379786 2.218736 5.666350 2.420078 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091359 8.022436 1.486745 0.000000 5.220715 5.959456 9.487277 8.381720 3.720824 2.171061 6.267812 3.112663 1.317485 5.405233 6.519597 7.166628 4.535728 5.555998 7.670834 6.184202 8.420199 2.675331 1.440424 0.000000 6.543682 5.723886 10.209989 9.227130 2.964081 1.344400 6.762606 3.643949 2.248747 6.214947 7.546413 7.840232 4.903178 5.682834 8.908061 7.057843 9.179947 2.525235 1.374048 2.216952 0.000000 4.469141 6.311527 9.013495 7.817053 4.538430 3.579912 6.077756 3.295532 2.404765 5.024861 5.970039 6.819921 4.573590 5.682760 6.915010 5.832698 7.938907 3.397997 2.650950 1.480003 3.675091 0.000000 7.552795 5.876710 10.772827 9.878511 3.135407 2.412268 7.300109 4.473483 3.634803 6.958478 8.373289 8.444165 5.492174 6.066782 9.817837 7.837851 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131796 6.451565 8.673379 7.189805 4.522817 4.597102 5.801275 3.273798 3.562714 4.528592 5.889695 6.618248 4.281289 5.612058 6.763192 6.112956 7.522826 3.532612 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733779 6.992731 9.268066 8.283469 5.790954 4.267867 6.685627 4.300922 2.945827 5.724485 6.058828 7.168430 5.509266 6.412543 6.787548 5.769283 8.296330 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081821 7.234619 8.599130 7.063109 5.752780 5.886601 6.173292 4.258704 4.729147 4.826863 5.902923 6.780910 5.011699 6.280263 6.482490 6.322151 7.485417 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685824 7.717197 9.193741 8.168377 6.792036 5.634495 7.006069 5.087345 4.285795 5.958298 6.067671 7.314250 6.089815 7.000469 6.504124 5.987515 8.257378 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369351 7.829833 8.863284 7.574236 6.778514 6.324326 6.768390 5.071946 5.023388 5.548263 5.990971 7.128081 5.873115 6.942137 6.346561 6.261166 7.861076 5.686774 5.348662 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653520 6.685436 5.665846 3.177959 4.520971 3.488246 1.012987 4.038154 2.729837 3.870205 4.361980 2.101444 2.978355 5.174495 3.797594 5.620620 2.071269 2.577691 2.814801 3.837846 2.715347 4.876054 2.893604 3.491131 3.759563 4.233568 4.349186 0.000000 2.442738 4.161076 4.574155 2.682731 4.770220 7.807769 2.160940 3.325235 7.352925 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441132 5.625339 6.039657 6.901561 5.555579 7.639089 4.804058 6.313742 4.933236 6.407305 5.771217 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958168 2.078015 4.927946 8.714862 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074617 7.113340 7.621560 8.082077 7.425739 8.554998 7.381475 7.736799 7.650250 7.989301 7.948568 4.878902 4.024764 0.000000 3.850384 3.087932 6.180970 4.746268 2.436234 6.206812 2.763912 2.064012 6.164479 2.234019 4.739846 4.208508 1.091821 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952566 5.059562 5.106416 5.476296 4.655573 6.202695 5.440641 6.807153 6.475372 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477279 8.167945 9.313500 4.533036 5.945056 8.499757 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761114 7.502677 8.922248 6.634883 9.941315 6.578369 6.298252 6.188314 5.886644 5.827621 5.268930 5.001357 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861211 8.500936 10.185526 4.191199 6.458019 9.561696 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786638 2.970082 7.781950 8.507186 8.517962 9.616711 7.854024 10.436482 7.780055 7.699030 7.553847 7.466731 7.392149 5.984187 5.161349 3.016840 6.774014 1.774276 0.000000 2.938696 5.908079 2.982555 2.915144 8.082508 9.973106 3.897946 6.003204 9.234969 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144924 8.087522 9.391336 7.238184 10.320382 6.875809 7.196430 6.457786 6.793919 6.411880 5.570051 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179321 5.053664 7.203796 8.473480 3.778235 5.328537 8.064408 4.521230 2.167101 2.858638 5.048270 4.087724 2.729771 1.096631 4.038303 6.463841 7.038337 7.180085 7.919626 6.887127 8.596495 7.207094 6.762757 7.398443 6.963491 7.280110 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692978 7.353384 4.060119 4.591698 6.731024 4.223502 2.183084 3.519104 4.713207 4.277445 2.784023 1.094014 4.756720 5.728255 6.036208 5.882086 6.990867 5.403993 7.913518 5.810952 5.102435 5.930190 5.235716 5.655456 3.835869 5.129470 3.645827 5.801254 2.537299 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480074 6.822005 2.928039 3.658964 6.502690 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720084 5.306792 5.579120 6.185966 5.471097 6.859289 5.846090 5.583469 6.293250 6.047131 6.387337 3.220822 4.506192 2.641258 4.609483 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044020 6.120384 11.121680 10.426435 4.005384 2.676880 7.758944 5.106592 3.978566 7.560041 8.683290 8.796380 6.121418 6.481264 10.118221 7.967549 10.213387 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395501 8.332807 8.791419 6.221414 10.207642 10.662014 10.715638 8.635036 8.011192 6.964388 0.000000 8.389595 6.832036 11.691113 10.674151 3.692456 2.750680 8.173341 5.268054 4.021000 7.741344 9.327386 9.377418 6.269337 6.966679 10.762787 8.863254 10.666516 3.947775 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714325 8.329496 9.535268 6.120033 10.880721 11.420409 11.213462 9.650626 8.923565 7.901694 1.768414 0.000000 7.230855 5.131324 10.119846 9.225601 2.434504 3.313930 6.642232 4.084420 4.363127 6.407773 7.966491 7.850561 4.876126 5.365369 9.458029 7.524519 9.142273 2.860966 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668832 7.058813 7.932920 4.747100 9.697529 10.037779 9.921036 8.251162 7.747013 6.511484 1.789067 1.774683 0.000000 4.417110 6.250742 8.723195 7.089995 3.844026 4.607546 5.662005 3.022415 3.833280 4.362783 6.185409 6.667833 3.922143 5.392891 7.175140 6.508711 7.518685 3.066144 3.033817 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994370 4.520770 7.437234 4.052910 7.142218 8.174787 7.218745 7.597567 6.373251 6.135847 6.305477 5.798426 5.471132 0.000000 5.368604 7.189146 9.731083 8.946924 6.150666 3.998346 7.169405 4.773802 2.745386 6.372149 6.450434 7.592082 6.043786 6.775411 7.199575 5.904304 8.829215 4.956758 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404426 3.949188 7.074638 8.032463 6.786110 6.663768 8.020092 7.739439 6.812359 5.164703 5.662293 6.175989 6.600784 6.494546 4.301900 0.000000 4.324675 7.612862 8.581887 6.850071 6.093553 6.724050 6.311701 4.714858 5.644696 4.887403 6.198832 6.942010 5.228144 6.562254 6.691277 6.846302 7.442058 5.266352 5.314087 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373685 4.750804 7.894966 5.513046 6.486981 7.780859 6.489028 7.909335 6.558517 6.868283 8.637673 8.240222 7.880301 2.471967 4.963366 0.000000 5.295461 8.407010 9.607110 8.760092 7.764653 6.329412 7.697385 5.996366 4.977017 6.746081 6.466420 7.837771 6.967996 7.744417 6.718760 6.278827 8.766721 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157132 5.081226 7.226792 8.462474 7.752533 5.956530 7.619749 7.064153 7.162623 5.395535 6.454269 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791731 8.592288 9.039697 7.753911 7.744670 7.399221 7.311107 5.974517 6.082193 6.093832 6.340037 7.528474 6.630299 7.652288 6.447167 6.739283 8.094512 6.678887 6.417581 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253616 6.201645 8.396137 7.230480 5.854410 7.491401 6.399202 7.704743 6.105149 7.015360 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8774,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243728 0.000000 3.597646 5.028257 2.267295 0.000000 5.388949 3.982752 8.327573 7.102749 0.000000 7.142257 6.804397 11.075431 10.126938 4.248997 0.000000 2.634602 2.377793 3.561928 2.762412 4.772614 7.734972 0.000000 3.199214 3.258696 6.742783 5.592444 2.275909 4.577169 3.290583 0.000000 6.431042 6.948474 10.674024 9.661685 4.625239 1.404520 7.481199 4.340926 0.000000 1.851564 3.293841 4.473807 3.037354 4.290466 7.110017 1.460853 2.571363 6.691828 0.000000 1.897130 3.940026 3.309001 3.276950 6.362408 8.193779 2.419780 4.298647 7.631888 2.744691 0.000000 2.766846 3.215560 2.382164 2.402594 6.131005 8.697588 1.458099 4.434688 8.336704 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405987 2.781076 5.944650 2.111065 1.433585 5.772228 1.561894 3.779814 3.463976 0.000000 3.304527 1.214221 4.758656 4.116504 3.715164 6.739998 1.382108 2.569830 6.688958 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177049 3.505782 7.818470 9.449832 3.735911 5.692535 8.750985 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357387 4.709825 6.352006 7.606908 3.191688 4.352915 7.128456 3.663746 1.537148 2.560012 4.179798 3.469869 2.515956 0.000000 3.602787 4.516615 1.256072 1.258200 7.229203 10.062049 2.501803 5.631325 9.645194 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544177 3.891559 7.984830 6.810812 1.235257 3.643650 4.453912 1.363587 3.730521 3.818779 5.627497 5.682836 2.443543 3.495060 7.041088 5.535121 6.880629 0.000000 5.252074 5.022025 9.098612 8.000449 2.379785 2.218736 5.666359 2.420079 2.275991 4.966744 6.403798 6.744863 3.769562 4.738048 7.733194 6.091399 8.022448 1.486745 0.000000 5.220734 5.959460 9.487293 8.381735 3.720824 2.171061 6.267824 3.112668 1.317485 5.405243 6.519623 7.166646 4.535733 5.556005 7.670862 6.184233 8.420216 2.675332 1.440424 0.000000 6.543702 5.723903 10.210010 9.227135 2.964078 1.344400 6.762618 3.643949 2.248746 6.214950 7.546449 7.840255 4.903176 5.682845 8.908099 7.057898 9.179962 2.525234 1.374049 2.216952 0.000000 4.469159 6.311526 9.013510 7.817077 4.538434 3.579911 6.077770 3.295543 2.404764 5.024878 5.970055 6.819936 4.573603 5.682767 6.915028 5.832711 7.938925 3.398001 2.650951 1.480003 3.675092 0.000000 7.552815 5.876736 10.772850 9.878511 3.135404 2.412267 7.300121 4.473482 3.634802 6.958478 8.373329 8.444191 5.492169 6.066796 9.817879 7.837915 9.786679 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131769 6.451549 8.673355 7.189795 4.522813 4.597105 5.801260 3.273792 3.562719 4.528580 5.889667 6.618227 4.281285 5.612044 6.763160 6.112926 7.522808 3.532606 3.253398 2.508116 4.449106 1.404131 5.814319 0.000000 4.733837 6.992746 9.268117 8.283533 5.790967 4.267862 6.685670 4.300950 2.945817 5.724533 6.058881 7.168478 5.509299 6.412571 6.787607 5.769324 8.296386 4.593955 3.789050 2.495667 4.639917 1.403886 6.107633 2.423328 0.000000 4.081792 7.234604 8.599107 7.063111 5.752780 5.886603 6.173282 4.258706 4.729150 4.826861 5.902887 6.780888 5.011705 6.280254 6.482447 6.322107 7.485403 4.779624 4.618600 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685881 7.717211 9.193793 8.168452 6.792050 5.634490 7.006114 5.087374 4.285787 5.958352 6.067716 7.314297 6.089854 7.000498 6.504177 5.987540 8.257438 5.607048 5.009212 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369368 7.829833 8.863299 7.574283 6.778523 6.324325 6.768411 5.071964 5.023386 5.548295 5.990972 7.128094 5.873141 6.942148 6.346562 6.261148 7.861103 5.686783 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708997 3.653507 6.685446 5.665862 3.177958 4.520975 3.488253 1.012986 4.038160 2.729850 3.870220 4.361990 2.101445 2.978350 5.174513 3.797607 5.620633 2.071269 2.577693 2.814806 3.837847 2.715358 4.876055 2.893594 3.491163 3.759561 4.233601 4.349204 0.000000 2.442738 4.161077 4.574154 2.682730 4.770197 7.807769 2.160940 3.325236 7.352933 1.087481 3.446193 3.056286 2.278106 2.956529 4.375688 4.591222 3.318430 4.441121 5.625334 6.039664 6.901553 5.555599 7.639075 4.804053 6.313795 4.933247 6.407370 5.771265 3.571747 0.000000 3.664896 2.970979 2.505408 3.245170 6.460518 8.958200 2.078015 4.927954 8.714887 3.368519 2.188506 1.092690 4.011143 2.763952 3.128965 2.568132 2.177004 6.074634 7.113362 7.621579 8.082107 7.425751 8.555035 7.381453 7.736841 7.650225 7.989338 7.948574 4.878908 4.024763 0.000000 3.850384 3.087931 6.180967 4.746260 2.436215 6.206802 2.763909 2.064010 6.164478 2.234017 4.739845 4.208504 1.091820 2.223537 6.100997 5.234072 5.023215 2.564142 4.019627 4.952569 5.059547 5.106434 5.476272 4.655585 6.202730 5.440666 6.807198 6.475412 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250990 4.477285 8.167959 9.313551 4.533036 5.945069 8.499802 4.531818 2.174707 3.548650 5.693023 5.411881 1.094254 2.720184 3.958402 7.264482 7.761144 7.502709 8.922292 6.634901 9.941365 6.578334 6.298312 6.188262 5.886694 5.827610 5.268950 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824184 3.861212 8.500953 10.185575 4.191199 6.458031 9.561738 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781969 8.507216 8.517991 9.616754 7.854041 10.436531 7.780023 7.699086 7.553803 7.466779 7.392145 5.984204 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982548 2.915150 8.082509 9.973141 3.897945 6.003212 9.235002 3.939038 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366663 8.144942 8.087545 9.391363 7.238202 10.320411 6.875778 7.196493 6.457749 6.793982 6.411893 5.570070 4.089038 3.599505 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179314 5.053666 7.203837 8.473540 3.778237 5.328554 8.064453 4.521232 2.167101 2.858639 5.048275 4.087728 2.729770 1.096631 4.038302 6.463876 7.038380 7.180118 7.919685 6.887139 8.596568 7.207064 6.762796 7.398397 6.963512 7.280089 4.836312 5.400485 2.499363 6.057362 3.005473 2.549831 3.757161 0.000000 2.964073 4.581531 5.223765 5.457535 6.693014 7.353448 4.060120 4.591714 6.731074 4.223504 2.183084 3.519104 4.713212 4.277445 2.784023 1.094014 4.756720 5.728288 6.036252 5.882122 6.990928 5.404005 7.913589 5.810917 5.102476 5.930136 5.235733 5.655425 3.835883 5.129471 3.645827 5.801258 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480119 6.822059 2.928041 3.658983 6.502730 3.465143 2.193253 2.753126 3.570389 2.769771 3.481866 1.092793 4.278680 4.720122 5.306835 5.579151 6.186023 5.471108 6.859356 5.846066 5.583502 6.293214 6.047148 6.387321 3.220831 4.506195 2.641256 4.609489 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044034 6.120386 11.121695 10.426426 4.005370 2.676887 7.758942 5.106578 3.978569 7.560030 8.683324 8.796395 6.121398 6.481259 10.118261 7.967608 10.213393 4.007651 3.337702 4.238830 2.131388 5.692589 1.094062 6.542037 6.479174 7.903456 7.851285 8.481093 5.395489 8.332785 8.791443 6.221375 10.207692 10.662061 10.715665 8.635103 8.011260 6.964445 0.000000 8.389618 6.832075 11.691142 10.674156 3.692469 2.750670 8.173362 5.268064 4.020994 7.741353 9.327428 9.377450 6.269346 6.966705 10.762830 8.863319 10.666538 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252445 6.690385 7.643893 8.005596 8.424351 5.714334 8.329491 9.535310 6.120027 10.880769 11.420459 11.213492 9.650698 8.923634 7.901763 1.768414 0.000000 7.230875 5.131367 10.119875 9.225599 2.434496 3.313930 6.642249 4.084420 4.363127 6.407773 7.966537 7.850594 4.876122 5.365392 9.458075 7.524593 9.142291 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950332 6.511814 7.319100 7.780876 8.134456 4.668836 7.058795 7.932966 4.747072 9.697582 10.037835 9.921066 8.251247 7.747092 6.511564 1.789067 1.774684 0.000000 4.417051 6.250713 8.723142 7.089948 3.844009 4.607553 5.661963 3.022388 3.833290 4.362737 6.185355 6.667784 3.922115 5.392858 7.175080 6.508664 7.518635 3.066124 3.033809 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401970 2.994340 4.520727 7.437188 4.052899 7.142158 8.174729 7.218682 7.597521 6.373203 6.135809 6.305471 5.798442 5.471120 0.000000 5.368683 7.189172 9.731158 8.947006 6.150683 3.998336 7.169463 4.773837 2.745370 6.372209 6.450515 7.592153 6.043826 6.775451 7.199667 5.904379 8.829293 4.956778 3.974896 2.693357 4.567795 2.154076 5.980819 3.404154 1.084873 3.877859 2.156806 3.404426 3.949229 7.074700 8.032528 6.786146 6.663865 8.020183 7.739532 6.812432 5.164783 5.662354 6.175992 6.600776 6.494561 4.301900 0.000000 4.324612 7.612836 8.581832 6.850042 6.093548 6.724053 6.311671 4.714850 5.644701 4.887378 6.198764 6.941961 5.228138 6.562231 6.691196 6.846232 7.442013 5.266346 5.314083 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373672 4.750792 7.894916 5.513064 6.486889 7.780778 6.488950 7.909262 6.558437 6.868226 8.637668 8.240234 7.880294 2.471966 4.963365 0.000000 5.295540 8.407033 9.607187 8.760193 7.764672 6.329404 7.697447 5.996402 4.977006 6.746151 6.466490 7.837839 6.968044 7.744457 6.718844 6.278871 8.766806 6.556699 5.909140 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081266 7.226874 8.462532 7.752585 5.956614 7.619827 7.064249 7.162664 5.395573 6.454301 8.551801 8.830817 8.630214 4.964877 2.481110 4.302582 0.000000 4.791746 8.592287 9.039713 7.753964 7.744680 7.399218 7.311130 5.974537 6.082189 6.093868 6.340033 7.528487 6.630328 7.652301 6.447159 6.739255 8.094541 6.678897 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253634 6.201699 8.396140 7.230525 5.854388 7.491389 6.399212 7.704711 6.105105 7.015337 9.563237 9.499364 9.193084 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0015,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0922,2.7992;1.6216,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4557,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.3369;-1.0652,5.0204,-.917; 0.2726365 0.1133970 0.0914602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388950 3.982716 8.327567 7.102763 0.000000 7.142231 6.804388 11.075406 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199207 3.258696 6.742777 5.592439 2.275910 4.577167 3.290579 0.000000 6.431016 6.948471 10.674001 9.661665 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473807 3.037352 4.290475 7.110009 1.460853 2.571359 6.691815 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193739 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697562 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739989 1.382108 2.569829 6.688951 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449787 3.735911 5.692523 8.750946 3.948463 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357393 4.709822 6.351970 7.606853 3.191686 4.352898 7.128414 3.663744 1.537148 2.560011 4.179793 3.469867 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631319 9.645172 3.259794 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544171 3.891540 7.984821 6.810815 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535088 6.880624 0.000000 5.252060 5.022013 9.098597 8.000443 2.379786 2.218736 5.666350 2.420077 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091360 8.022436 1.486745 0.000000 5.220714 5.959457 9.487276 8.381718 3.720823 2.171061 6.267812 3.112663 1.317485 5.405232 6.519597 7.166628 4.535727 5.555999 7.670834 6.184202 8.420198 2.675331 1.440424 0.000000 6.543682 5.723888 10.209989 9.227130 2.964081 1.344400 6.762607 3.643949 2.248747 6.214947 7.546414 7.840232 4.903178 5.682835 8.908061 7.057844 9.179947 2.525235 1.374048 2.216952 0.000000 4.469140 6.311527 9.013494 7.817051 4.538430 3.579912 6.077755 3.295531 2.404765 5.024860 5.970039 6.819921 4.573589 5.682760 6.915010 5.832699 7.938906 3.397996 2.650949 1.480003 3.675091 0.000000 7.552795 5.876712 10.772828 9.878511 3.135407 2.412268 7.300110 4.473483 3.634803 6.958478 8.373289 8.444165 5.492175 6.066783 9.817837 7.837851 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131796 6.451566 8.673378 7.189803 4.522817 4.597102 5.801274 3.273798 3.562714 4.528591 5.889696 6.618248 4.281288 5.612058 6.763193 6.112958 7.522825 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733777 6.992731 9.268065 8.283466 5.790953 4.267868 6.685626 4.300921 2.945827 5.724483 6.058827 7.168429 5.509264 6.412543 6.787547 5.769283 8.296328 4.593938 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081821 7.234620 8.599129 7.063106 5.752780 5.886601 6.173291 4.258704 4.729147 4.826861 5.902924 6.780909 5.011698 6.280263 6.482491 6.322153 7.485416 4.779624 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685821 7.717197 9.193739 8.168373 6.792035 5.634495 7.006067 5.087344 4.285795 5.958295 6.067670 7.314248 6.089814 7.000468 6.504123 5.987516 8.257375 5.607031 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369350 7.829833 8.863282 7.574233 6.778513 6.324326 6.768388 5.071945 5.023388 5.548260 5.990970 7.128080 5.873113 6.942136 6.346561 6.261167 7.861074 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685435 5.665845 3.177959 4.520971 3.488246 1.012986 4.038154 2.729837 3.870205 4.361980 2.101444 2.978356 5.174494 3.797595 5.620619 2.071269 2.577691 2.814800 3.837846 2.715347 4.876054 2.893605 3.491130 3.759563 4.233567 4.349186 0.000000 2.442738 4.161076 4.574155 2.682730 4.770221 7.807769 2.160940 3.325235 7.352924 1.087480 3.446193 3.056287 2.278106 2.956528 4.375691 4.591220 3.318430 4.441132 5.625338 6.039655 6.901560 5.555577 7.639089 4.804056 6.313739 4.933234 6.407301 5.771214 3.571732 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958170 2.078015 4.927946 8.714863 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568132 2.177005 6.074617 7.113341 7.621561 8.082078 7.425740 8.555000 7.381476 7.736799 7.650250 7.989300 7.948568 4.878903 4.024764 0.000000 3.850384 3.087932 6.180969 4.746267 2.436234 6.206812 2.763912 2.064012 6.164478 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234068 5.023219 2.564152 4.019635 4.952565 5.059562 5.106415 5.476296 4.655572 6.202693 5.440640 6.807151 6.475370 2.945741 2.511766 4.744190 0.000000 3.010240 6.055932 4.250999 4.477280 8.167944 9.313499 4.533036 5.945056 8.499756 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264463 7.761113 7.502677 8.922247 6.634883 9.941315 6.578370 6.298250 6.188315 5.886643 5.827621 5.268929 5.001357 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861212 8.500936 10.185526 4.191199 6.458019 9.561696 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786638 2.970082 7.781950 8.507186 8.517962 9.616711 7.854024 10.436482 7.780056 7.699029 7.553848 7.466730 7.392149 5.984187 5.161350 3.016840 6.774014 1.774276 0.000000 2.938697 5.908080 2.982554 2.915145 8.082509 9.973106 3.897946 6.003204 9.234969 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144923 8.087521 9.391336 7.238183 10.320382 6.875809 7.196428 6.457786 6.793916 6.411879 5.570051 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203796 8.473481 3.778234 5.328537 8.064409 4.521229 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463841 7.038337 7.180086 7.919626 6.887129 8.596495 7.207096 6.762758 7.398445 6.963492 7.280112 4.836301 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223772 5.457531 6.692978 7.353385 4.060119 4.591697 6.731025 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728255 6.036209 5.882087 6.990867 5.403995 7.913518 5.810954 5.102436 5.930193 5.235717 5.655458 3.835869 5.129470 3.645827 5.801254 2.537298 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855291 5.030363 5.480074 6.822006 2.928039 3.658964 6.502691 3.465140 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720084 5.306793 5.579121 6.185967 5.471098 6.859289 5.846092 5.583469 6.293252 6.047132 6.387338 3.220822 4.506192 2.641259 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044020 6.120387 11.121683 10.426437 4.005385 2.676880 7.758946 5.106593 3.978566 7.560042 8.683292 8.796382 6.121420 6.481267 10.118222 7.967551 10.213389 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851286 8.481095 5.395502 8.332809 8.791422 6.221416 10.207642 10.662015 10.715640 8.635037 8.011192 6.964389 0.000000 8.389594 6.832036 11.691113 10.674150 3.692455 2.750680 8.173341 5.268053 4.021000 7.741344 9.327385 9.377418 6.269337 6.966679 10.762787 8.863254 10.666516 3.947775 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643882 8.005598 8.424347 5.714325 8.329495 9.535268 6.120032 10.880721 11.420408 11.213462 9.650625 8.923565 7.901694 1.768414 0.000000 7.230854 5.131325 10.119847 9.225601 2.434504 3.313930 6.642233 4.084420 4.363127 6.407773 7.966491 7.850561 4.876127 5.365369 9.458028 7.524518 9.142273 2.860967 2.801678 4.118959 2.115801 5.449079 1.088696 5.950337 6.511804 7.319102 7.780865 8.134451 4.668831 7.058814 7.932920 4.747101 9.697528 10.037779 9.921036 8.251161 7.747012 6.511484 1.789067 1.774683 0.000000 4.417111 6.250742 8.723195 7.089993 3.844026 4.607545 5.662006 3.022416 3.833279 4.362783 6.185411 6.667834 3.922143 5.392892 7.175142 6.508713 7.518685 3.066144 3.033817 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994372 4.520770 7.437235 4.052909 7.142220 8.174789 7.218747 7.597569 6.373254 6.135849 6.305477 5.798425 5.471132 0.000000 5.368601 7.189146 9.731081 8.946921 6.150665 3.998346 7.169403 4.773801 2.745386 6.372147 6.450433 7.592081 6.043784 6.775411 7.199572 5.904304 8.829213 4.956757 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949186 7.074635 8.032462 6.786108 6.663765 8.020090 7.739436 6.812359 5.164703 5.662293 6.175989 6.600784 6.494545 4.301900 0.000000 4.324676 7.612862 8.581886 6.850068 6.093552 6.724049 6.311701 4.714859 5.644696 4.887402 6.198833 6.942010 5.228144 6.562254 6.691279 6.846304 7.442056 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373686 4.750802 7.894967 5.513045 6.486983 7.780860 6.489029 7.909337 6.558521 6.868285 8.637673 8.240220 7.880301 2.471967 4.963366 0.000000 5.295458 8.407010 9.607107 8.760088 7.764652 6.329412 7.697382 5.996365 4.977017 6.746078 6.466418 7.837769 6.967994 7.744416 6.718758 6.278827 8.766718 6.556678 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081225 7.226788 8.462473 7.752531 5.956528 7.619747 7.064149 7.162623 5.395536 6.454269 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791730 8.592287 9.039694 7.753906 7.744670 7.399221 7.311105 5.974517 6.082192 6.093830 6.340036 7.528473 6.630297 7.652287 6.447166 6.739284 8.094509 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253616 6.201641 8.396136 7.230477 5.854410 7.491401 6.399201 7.704745 6.105151 7.015361 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982743 8.327572 7.102752 0.000000 7.142253 6.804393 11.075425 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734969 0.000000 3.199213 3.258696 6.742782 5.592443 2.275910 4.577168 3.290582 0.000000 6.431038 6.948471 10.674019 9.661682 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293842 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940026 3.309002 3.276948 6.362404 8.193771 2.419780 4.298645 7.631881 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697582 1.458099 4.434686 8.336699 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405988 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715159 6.739995 1.382108 2.569830 6.688955 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818467 9.449823 3.735911 5.692532 8.750977 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357388 4.709824 6.351998 7.606896 3.191687 4.352911 7.128445 3.663746 1.537148 2.560011 4.179797 3.469868 2.515956 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062045 2.501804 5.631325 9.645190 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544177 3.891554 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495057 7.041084 5.535113 6.880628 0.000000 5.252072 5.022020 9.098609 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403792 6.744859 3.769562 4.738045 7.733189 6.091390 8.022446 1.486745 0.000000 5.220731 5.959457 9.487289 8.381733 3.720824 2.171061 6.267821 3.112667 1.317485 5.405241 6.519617 7.166642 4.535732 5.556003 7.670856 6.184225 8.420213 2.675332 1.440424 0.000000 6.543699 5.723898 10.210005 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546442 7.840250 4.903176 5.682842 8.908092 7.057886 9.179959 2.525234 1.374049 2.216952 0.000000 4.469156 6.311524 9.013506 7.817073 4.538433 3.579911 6.077766 3.295540 2.404764 5.024876 5.970051 6.819932 4.573600 5.682764 6.915024 5.832705 7.938922 3.398000 2.650950 1.480003 3.675092 0.000000 7.552812 5.876730 10.772845 9.878511 3.135404 2.412267 7.300118 4.473483 3.634803 6.958478 8.373321 8.444185 5.492171 6.066793 9.817871 7.837902 9.786676 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673362 7.189800 4.522815 4.597104 5.801264 3.273793 3.562717 4.528584 5.889673 6.618232 4.281287 5.612048 6.763167 6.112931 7.522813 3.532608 3.253399 2.508115 4.449106 1.404131 5.814320 0.000000 4.733824 6.992739 9.268105 8.283520 5.790964 4.267863 6.685659 4.300943 2.945820 5.724523 6.058867 7.168466 5.509291 6.412563 6.787593 5.769311 8.296373 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423328 0.000000 4.081798 7.234607 8.599114 7.063114 5.752782 5.886602 6.173286 4.258705 4.729149 4.826863 5.902895 6.780894 5.011705 6.280257 6.482456 6.322115 7.485409 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685868 7.717205 9.193781 8.168437 6.792047 5.634491 7.006104 5.087367 4.285788 5.958341 6.067704 7.314285 6.089845 7.000490 6.504164 5.987530 8.257425 5.607045 5.009210 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369364 7.829831 8.863297 7.574275 6.778521 6.324325 6.768407 5.071960 5.023386 5.548290 5.990971 7.128091 5.873136 6.942145 6.346560 6.261148 7.861099 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653509 6.685444 5.665860 3.177958 4.520974 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174509 3.797604 5.620630 2.071269 2.577692 2.814805 3.837848 2.715355 4.876055 2.893596 3.491155 3.759561 4.233592 4.349199 0.000000 2.442739 4.161076 4.574155 2.682731 4.770202 7.807770 2.160940 3.325236 7.352933 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441124 5.625336 6.039664 6.901556 5.555597 7.639079 4.804057 6.313785 4.933249 6.407358 5.771258 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460513 8.958192 2.078015 4.927952 8.714880 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074630 7.113356 7.621573 8.082100 7.425747 8.555026 7.381458 7.736828 7.650231 7.989327 7.948571 4.878907 4.024763 0.000000 3.850384 3.087931 6.180967 4.746262 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100997 5.234071 5.023216 2.564144 4.019629 4.952568 5.059550 5.106431 5.476277 4.655585 6.202722 5.440664 6.807189 6.475405 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313542 4.533036 5.945066 8.499793 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761138 7.502702 8.922284 6.634896 9.941355 6.578341 6.298298 6.188272 5.886681 5.827611 5.268946 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824186 3.861210 8.500949 10.185565 4.191199 6.458029 9.561729 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781965 8.507210 8.517984 9.616745 7.854036 10.436521 7.780030 7.699072 7.553812 7.466766 7.392145 5.984200 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915148 8.082508 9.973135 3.897945 6.003210 9.234996 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366662 8.144938 8.087540 9.391358 7.238199 10.320405 6.875785 7.196479 6.457758 6.793968 6.411890 5.570066 4.089038 3.599504 6.159130 1.775809 1.770823 0.000000 3.789868 4.128436 4.179315 5.053665 7.203828 8.473526 3.778236 5.328550 8.064441 4.521231 2.167101 2.858638 5.048274 4.087727 2.729771 1.096631 4.038302 6.463868 7.038369 7.180109 7.919672 6.887134 8.596552 7.207069 6.762783 7.398405 6.963502 7.280090 4.836309 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581531 5.223766 5.457534 6.693006 7.353434 4.060120 4.591711 6.731062 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728281 6.036242 5.882113 6.990915 5.403999 7.913575 5.810922 5.102463 5.930145 5.235724 5.655427 3.835879 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037183 2.849528 4.855286 5.030365 5.480109 6.822047 2.928040 3.658978 6.502719 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720113 5.306824 5.579142 6.186010 5.471102 6.859342 5.846069 5.583490 6.293219 6.047140 6.387320 3.220828 4.506195 2.641256 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044032 6.120383 11.121690 10.426428 4.005372 2.676886 7.758941 5.106581 3.978569 7.560032 8.683317 8.796391 6.121401 6.481259 10.118253 7.967595 10.213391 4.007653 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395492 8.332789 8.791436 6.221382 10.207682 10.662051 10.715659 8.635088 8.011246 6.964432 0.000000 8.389615 6.832066 11.691136 10.674157 3.692468 2.750671 8.173358 5.268063 4.020995 7.741352 9.327420 9.377444 6.269345 6.966700 10.762822 8.863305 10.666534 3.947785 3.297256 4.235477 2.129223 5.667162 1.095091 6.252443 6.690386 7.643891 8.005597 8.424351 5.714333 8.329494 9.535301 6.120029 10.880761 11.420449 11.213487 9.650683 8.923620 7.901748 1.768414 0.000000 7.230872 5.131359 10.119870 9.225600 2.434497 3.313930 6.642246 4.084421 4.363127 6.407774 7.966528 7.850587 4.876124 5.365388 9.458067 7.524579 9.142288 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780874 8.134456 4.668836 7.058799 7.932957 4.747077 9.697572 10.037824 9.921061 8.251230 7.747077 6.511549 1.789067 1.774684 0.000000 4.417064 6.250720 8.723156 7.089961 3.844015 4.607551 5.661974 3.022394 3.833287 4.362750 6.185367 6.667797 3.922123 5.392867 7.175094 6.508674 7.518648 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994347 4.520740 7.437199 4.052904 7.142171 8.174742 7.218697 7.597530 6.373212 6.135817 6.305472 5.798440 5.471123 0.000000 5.368666 7.189162 9.731139 8.946988 6.150678 3.998339 7.169448 4.773828 2.745374 6.372196 6.450495 7.592135 6.043816 6.775439 7.199645 5.904358 8.829275 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404154 1.084873 3.877859 2.156806 3.404426 3.949218 7.074688 8.032510 6.786138 6.663843 8.020161 7.739511 6.812411 5.164760 5.662335 6.175990 6.600777 6.494557 4.301900 0.000000 4.324626 7.612843 8.581847 6.850053 6.093551 6.724052 6.311680 4.714853 5.644699 4.887387 6.198779 6.941973 5.228141 6.562238 6.691214 6.846245 7.442026 5.266349 5.314084 4.655317 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373675 4.750799 7.894928 5.513064 6.486908 7.780795 6.488968 7.909277 6.558452 6.868237 8.637669 8.240232 7.880296 2.471966 4.963365 0.000000 5.295523 8.407024 9.607169 8.760171 7.764668 6.329406 7.697432 5.996393 4.977008 6.746136 6.466472 7.837822 6.968033 7.744446 6.718823 6.278856 8.766787 6.556695 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403386 1.085622 2.157133 5.081256 7.226858 8.462516 7.752574 5.956593 7.619807 7.064228 7.162648 5.395559 6.454288 8.551800 8.830818 8.630211 4.964877 2.481110 4.302582 0.000000 4.791743 8.592286 9.039711 7.753955 7.744679 7.399219 7.311126 5.974532 6.082190 6.093862 6.340032 7.528484 6.630323 7.652298 6.447160 6.739257 8.094537 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253630 6.201691 8.396138 7.230517 5.854390 7.491390 6.399210 7.704714 6.105109 7.015338 9.563237 9.499364 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309833 0.000000 4.638647 5.243724 0.000000 3.597637 5.028259 2.267295 0.000000 5.388950 3.982710 8.327566 7.102766 0.000000 7.142228 6.804383 11.075400 10.126924 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772607 7.734955 0.000000 3.199206 3.258696 6.742776 5.592439 2.275910 4.577166 3.290578 0.000000 6.431013 6.948467 10.673997 9.661664 4.625241 1.404520 7.481182 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290477 7.110008 1.460853 2.571359 6.691815 0.000000 1.897130 3.940028 3.309006 3.276945 6.362389 8.193732 2.419779 4.298634 7.631848 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130991 8.697556 1.458099 4.434679 8.336676 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781079 5.944650 2.111065 1.433586 5.772224 1.561894 3.779811 3.463975 0.000000 3.304530 1.214220 4.758654 4.116506 3.715142 6.739986 1.382108 2.569829 6.688948 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818456 9.449780 3.735911 5.692522 8.750939 3.948463 1.533089 2.600640 5.193117 4.756979 0.000000 2.806444 3.733981 4.357393 4.709822 6.351964 7.606841 3.191686 4.352895 7.128404 3.663744 1.537148 2.560012 4.179792 3.469866 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062024 2.501803 5.631319 9.645169 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544171 3.891536 7.984819 6.810816 1.235257 3.643650 4.453904 1.363587 3.730520 3.818781 5.627476 5.682821 2.443544 3.495047 7.041069 5.535083 6.880623 0.000000 5.252058 5.022009 9.098595 8.000444 2.379786 2.218736 5.666348 2.420077 2.275991 4.966741 6.403767 6.744842 3.769561 4.738036 7.733164 6.091352 8.022434 1.486745 0.000000 5.220712 5.959454 9.487273 8.381718 3.720823 2.171061 6.267810 3.112662 1.317485 5.405232 6.519593 7.166625 4.535727 5.555997 7.670830 6.184195 8.420196 2.675331 1.440424 0.000000 6.543679 5.723882 10.209984 9.227130 2.964082 1.344400 6.762604 3.643949 2.248747 6.214947 7.546407 7.840227 4.903178 5.682831 8.908055 7.057833 9.179944 2.525236 1.374048 2.216952 0.000000 4.469139 6.311526 9.013493 7.817050 4.538430 3.579912 6.077754 3.295530 2.404765 5.024859 5.970036 6.819918 4.573588 5.682759 6.915007 5.832695 7.938905 3.397996 2.650949 1.480003 3.675091 0.000000 7.552792 5.876705 10.772822 9.878511 3.135408 2.412268 7.300107 4.473483 3.634803 6.958478 8.373282 8.444159 5.492175 6.066779 9.817829 7.837839 9.786661 3.235516 2.631024 3.696266 1.486243 5.137487 0.000000 4.131803 6.451569 8.673384 7.189809 4.522818 4.597101 5.801279 3.273799 3.562713 4.528596 5.889701 6.618253 4.281291 5.612061 6.763199 6.112961 7.522831 3.532613 3.253402 2.508115 4.449106 1.404131 5.814319 0.000000 4.733770 6.992727 9.268056 8.283459 5.790951 4.267869 6.685619 4.300916 2.945829 5.724477 6.058818 7.168421 5.509259 6.412537 6.787537 5.769274 8.296320 4.593936 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081828 7.234622 8.599136 7.063112 5.752780 5.886601 6.173295 4.258704 4.729147 4.826865 5.902931 6.780915 5.011699 6.280266 6.482499 6.322159 7.485422 4.779624 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685814 7.717193 9.193731 8.168365 6.792033 5.634496 7.006061 5.087339 4.285797 5.958289 6.067662 7.314241 6.089808 7.000463 6.504115 5.987509 8.257367 5.607029 5.009205 3.777657 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369349 7.829833 8.863282 7.574231 6.778512 6.324327 6.768386 5.071942 5.023389 5.548258 5.990971 7.128079 5.873110 6.942135 6.346562 6.261168 7.861073 5.686772 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708975 3.653522 6.685434 5.665844 3.177959 4.520970 3.488245 1.012987 4.038153 2.729836 3.870202 4.361979 2.101444 2.978356 5.174492 3.797591 5.620618 2.071269 2.577691 2.814799 3.837845 2.715345 4.876054 2.893607 3.491124 3.759564 4.233562 4.349183 0.000000 2.442738 4.161076 4.574156 2.682731 4.770224 7.807770 2.160940 3.325235 7.352925 1.087480 3.446194 3.056288 2.278106 2.956528 4.375692 4.591220 3.318431 4.441134 5.625340 6.039657 6.901562 5.555577 7.639092 4.804061 6.313733 4.933237 6.407294 5.771211 3.571731 0.000000 3.664896 2.970978 2.505408 3.245172 6.460493 8.958162 2.078015 4.927945 8.714857 3.368519 2.188506 1.092690 4.011142 2.763951 3.128963 2.568132 2.177005 6.074613 7.113336 7.621556 8.082071 7.425737 8.554991 7.381480 7.736790 7.650256 7.989293 7.948568 4.878901 4.024764 0.000000 3.850384 3.087932 6.180970 4.746269 2.436237 6.206814 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091821 2.223539 6.100999 5.234067 5.023221 2.564154 4.019636 4.952565 5.059565 5.106414 5.476299 4.655573 6.202688 5.440639 6.807146 6.475366 2.945741 2.511766 4.744191 0.000000 3.010241 6.055932 4.250999 4.477279 8.167942 9.313491 4.533036 5.945054 8.499749 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264461 7.761109 7.502672 8.922240 6.634880 9.941307 6.578376 6.298241 6.188324 5.886635 5.827623 5.268927 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861211 8.500933 10.185518 4.191199 6.458017 9.561689 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970082 7.781947 8.507181 8.517957 9.616703 7.854021 10.436473 7.780062 7.699019 7.553856 7.466722 7.392150 5.984184 5.161350 3.016840 6.774014 1.774276 0.000000 2.938696 5.908080 2.982555 2.915144 8.082508 9.973100 3.897946 6.003203 9.234964 3.939042 2.181422 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366654 8.144921 8.087518 9.391331 7.238181 10.320377 6.875815 7.196419 6.457794 6.793908 6.411879 5.570048 4.089043 3.599503 6.159135 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203789 8.473468 3.778234 5.328534 8.064398 4.521229 2.167101 2.858638 5.048268 4.087724 2.729771 1.096631 4.038303 6.463835 7.038329 7.180078 7.919614 6.887124 8.596482 7.207099 6.762748 7.398451 6.963485 7.280113 4.836297 5.400484 2.499362 6.057357 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223772 5.457530 6.692971 7.353372 4.060119 4.591694 6.731014 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728249 6.036200 5.882079 6.990856 5.403990 7.913505 5.810957 5.102426 5.930199 5.235710 5.655460 3.835865 5.129470 3.645827 5.801253 2.537299 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855291 5.030363 5.480066 6.821995 2.928038 3.658961 6.502682 3.465139 2.193253 2.753127 3.570380 2.769768 3.481866 1.092793 4.278681 4.720077 5.306784 5.579113 6.185956 5.471093 6.859277 5.846094 5.583461 6.293256 6.047126 6.387338 3.220820 4.506192 2.641258 4.609481 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044016 6.120379 11.121674 10.426434 4.005385 2.676880 7.758941 5.106593 3.978566 7.560040 8.683282 8.796373 6.121419 6.481261 10.118211 7.967536 10.213383 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479172 7.903460 7.851285 8.481094 5.395501 8.332809 8.791410 6.221418 10.207631 10.662003 10.715631 8.635020 8.011177 6.964374 0.000000 8.389593 6.832030 11.691109 10.674152 3.692457 2.750680 8.173339 5.268054 4.021000 7.741345 9.327379 9.377414 6.269338 6.966676 10.762781 8.863243 10.666514 3.947776 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690389 7.643883 8.005598 8.424347 5.714325 8.329500 9.535261 6.120036 10.880714 11.420401 11.213459 9.650613 8.923553 7.901682 1.768414 0.000000 7.230852 5.131318 10.119842 9.225602 2.434505 3.313930 6.642230 4.084420 4.363127 6.407774 7.966484 7.850556 4.876127 5.365365 9.458022 7.524507 9.142270 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950337 6.511803 7.319102 7.780864 8.134451 4.668831 7.058816 7.932913 4.747105 9.697521 10.037771 9.921032 8.251149 7.747001 6.511472 1.789067 1.774683 0.000000 4.417122 6.250748 8.723207 7.090006 3.844029 4.607544 5.662015 3.022421 3.833278 4.362793 6.185420 6.667844 3.922150 5.392898 7.175152 6.508720 7.518696 3.066148 3.033818 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994377 4.520781 7.437243 4.052914 7.142230 8.174799 7.218758 7.597576 6.373260 6.135854 6.305477 5.798425 5.471133 0.000000 5.368590 7.189139 9.731067 8.946909 6.150662 3.998348 7.169393 4.773795 2.745389 6.372138 6.450418 7.592068 6.043777 6.775402 7.199557 5.904288 8.829201 4.956754 3.974886 2.693358 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949179 7.074627 8.032449 6.786103 6.663749 8.020074 7.739421 6.812343 5.164685 5.662279 6.175988 6.600785 6.494544 4.301900 0.000000 4.324688 7.612868 8.581899 6.850080 6.093554 6.724049 6.311709 4.714860 5.644695 4.887410 6.198845 6.942021 5.228147 6.562260 6.691294 6.846315 7.442069 5.266354 5.314087 4.655317 6.549655 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373689 4.750810 7.894977 5.513045 6.486999 7.780875 6.489044 7.909348 6.558531 6.868293 8.637674 8.240221 7.880302 2.471967 4.963366 0.000000 5.295447 8.407004 9.607094 8.760075 7.764650 6.329413 7.697373 5.996359 4.977019 6.746069 6.466406 7.837757 6.967987 7.744409 6.718744 6.278816 8.766705 6.556675 5.909131 4.644165 6.780487 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081218 7.226779 8.462462 7.752524 5.956514 7.619734 7.064135 7.162613 5.395525 6.454261 8.551799 8.830823 8.630198 4.964877 2.481111 4.302582 0.000000 4.791730 8.592288 9.039695 7.753904 7.744669 7.399221 7.311104 5.974514 6.082193 6.093827 6.340038 7.528473 6.630294 7.652286 6.447169 6.739287 8.094509 6.678885 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253613 6.201637 8.396137 7.230473 5.854415 7.491404 6.399202 7.704748 6.105155 7.015363 9.563239 9.499360 9.193078 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8141;5.985,-.5307,.1769;4.6995,-.1141,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726360 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638646 5.243727 0.000000 3.597644 5.028258 2.267295 0.000000 5.388949 3.982743 8.327572 7.102753 0.000000 7.142254 6.804391 11.075424 10.126937 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258696 6.742782 5.592444 2.275910 4.577168 3.290582 0.000000 6.431038 6.948469 10.674019 9.661683 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293842 4.473808 3.037355 4.290468 7.110016 1.460854 2.571362 6.691827 0.000000 1.897130 3.940026 3.309002 3.276949 6.362404 8.193770 2.419780 4.298645 7.631880 2.744691 0.000000 2.766846 3.215559 2.382164 2.402593 6.131002 8.697581 1.458099 4.434686 8.336698 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405989 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463976 0.000000 3.304528 1.214221 4.758656 4.116505 3.715159 6.739994 1.382108 2.569830 6.688954 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177051 3.505780 7.818467 9.449823 3.735911 5.692532 8.750977 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357387 4.709824 6.351998 7.606894 3.191688 4.352911 7.128444 3.663746 1.537148 2.560012 4.179797 3.469868 2.515957 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062045 2.501804 5.631325 9.645190 3.259796 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544177 3.891553 7.984828 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627493 5.682833 2.443543 3.495057 7.041084 5.535113 6.880628 0.000000 5.252072 5.022019 9.098609 8.000450 2.379785 2.218736 5.666357 2.420079 2.275991 4.966745 6.403792 6.744859 3.769562 4.738045 7.733189 6.091389 8.022446 1.486745 0.000000 5.220732 5.959456 9.487289 8.381734 3.720824 2.171061 6.267821 3.112667 1.317485 5.405242 6.519616 7.166642 4.535732 5.556002 7.670856 6.184224 8.420213 2.675332 1.440424 0.000000 6.543699 5.723896 10.210004 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546441 7.840249 4.903176 5.682841 8.908091 7.057885 9.179959 2.525234 1.374049 2.216952 0.000000 4.469156 6.311524 9.013507 7.817075 4.538434 3.579911 6.077767 3.295540 2.404764 5.024877 5.970051 6.819932 4.573601 5.682765 6.915024 5.832704 7.938923 3.398001 2.650951 1.480003 3.675092 0.000000 7.552812 5.876728 10.772844 9.878511 3.135404 2.412267 7.300117 4.473483 3.634802 6.958478 8.373320 8.444184 5.492170 6.066792 9.817870 7.837901 9.786675 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673363 7.189802 4.522816 4.597104 5.801265 3.273793 3.562718 4.528586 5.889673 6.618233 4.281288 5.612048 6.763167 6.112930 7.522815 3.532609 3.253399 2.508116 4.449106 1.404131 5.814320 0.000000 4.733826 6.992739 9.268106 8.283523 5.790965 4.267863 6.685660 4.300943 2.945820 5.724525 6.058868 7.168467 5.509292 6.412563 6.787594 5.769310 8.296375 4.593951 3.789049 2.495667 4.639917 1.403886 6.107633 2.423329 0.000000 4.081799 7.234607 8.599115 7.063117 5.752782 5.886602 6.173287 4.258705 4.729149 4.826865 5.902895 6.780894 5.011706 6.280257 6.482456 6.322113 7.485411 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685870 7.717204 9.193782 8.168440 6.792048 5.634491 7.006105 5.087367 4.285788 5.958343 6.067705 7.314286 6.089846 7.000490 6.504165 5.987529 8.257427 5.607045 5.009211 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369366 7.829831 8.863299 7.574279 6.778522 6.324325 6.768408 5.071960 5.023386 5.548291 5.990971 7.128092 5.873137 6.942146 6.346561 6.261147 7.861101 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708994 3.653509 6.685444 5.665860 3.177958 4.520974 3.488251 1.012986 4.038159 2.729848 3.870217 4.361988 2.101445 2.978351 5.174509 3.797603 5.620631 2.071269 2.577692 2.814805 3.837847 2.715355 4.876055 2.893596 3.491156 3.759561 4.233593 4.349199 0.000000 2.442739 4.161076 4.574156 2.682732 4.770202 7.807771 2.160940 3.325236 7.352934 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591222 3.318431 4.441124 5.625337 6.039665 6.901556 5.555599 7.639079 4.804059 6.313787 4.933251 6.407361 5.771261 3.571745 0.000000 3.664896 2.970978 2.505408 3.245171 6.460512 8.958190 2.078015 4.927952 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074629 7.113355 7.621572 8.082098 7.425747 8.555024 7.381457 7.736828 7.650231 7.989328 7.948572 4.878906 4.024764 0.000000 3.850384 3.087931 6.180968 4.746263 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023217 2.564144 4.019629 4.952569 5.059550 5.106432 5.476277 4.655586 6.202724 5.440665 6.807191 6.475407 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250992 4.477283 8.167956 9.313541 4.533036 5.945066 8.499793 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264479 7.761138 7.502702 8.922283 6.634896 9.941355 6.578341 6.298298 6.188271 5.886682 5.827611 5.268946 5.001356 4.040965 6.660081 0.000000 3.774482 5.659901 2.824185 3.861210 8.500949 10.185564 4.191199 6.458029 9.561728 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970078 7.781965 8.507209 8.517984 9.616744 7.854036 10.436520 7.780029 7.699073 7.553812 7.466767 7.392145 5.984200 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982550 2.915148 8.082508 9.973134 3.897945 6.003210 9.234996 3.939039 2.181423 2.864346 5.371652 5.100158 1.091261 3.476098 2.611984 7.366661 8.144938 8.087540 9.391357 7.238199 10.320405 6.875786 7.196480 6.457759 6.793970 6.411892 5.570066 4.089038 3.599505 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179315 5.053665 7.203828 8.473525 3.778237 5.328551 8.064440 4.521232 2.167101 2.858639 5.048274 4.087727 2.729771 1.096631 4.038302 6.463868 7.038369 7.180108 7.919671 6.887133 8.596551 7.207068 6.762781 7.398404 6.963501 7.280088 4.836308 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581532 5.223766 5.457534 6.693006 7.353433 4.060120 4.591711 6.731060 4.223503 2.183084 3.519104 4.713211 4.277445 2.784024 1.094014 4.756720 5.728280 6.036241 5.882111 6.990914 5.403998 7.913574 5.810920 5.102461 5.930143 5.235722 5.655425 3.835879 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480109 6.822045 2.928041 3.658978 6.502718 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720113 5.306824 5.579141 6.186009 5.471101 6.859341 5.846068 5.583489 6.293218 6.047139 6.387319 3.220828 4.506195 2.641256 4.609488 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044030 6.120379 11.121687 10.426426 4.005371 2.676886 7.758939 5.106580 3.978569 7.560031 8.683315 8.796388 6.121399 6.481256 10.118251 7.967593 10.213388 4.007652 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903456 7.851285 8.481093 5.395491 8.332788 8.791432 6.221380 10.207681 10.662048 10.715657 8.635085 8.011244 6.964430 0.000000 8.389615 6.832065 11.691136 10.674158 3.692469 2.750670 8.173359 5.268064 4.020994 7.741353 9.327420 9.377444 6.269346 6.966700 10.762822 8.863305 10.666535 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252444 6.690386 7.643892 8.005597 8.424351 5.714333 8.329495 9.535300 6.120030 10.880761 11.420449 11.213487 9.650682 8.923620 7.901748 1.768414 0.000000 7.230872 5.131358 10.119869 9.225600 2.434497 3.313930 6.642245 4.084421 4.363127 6.407773 7.966528 7.850587 4.876123 5.365387 9.458067 7.524579 9.142287 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950333 6.511813 7.319101 7.780874 8.134456 4.668836 7.058799 7.932956 4.747077 9.697573 10.037824 9.921060 8.251230 7.747078 6.511549 1.789067 1.774684 0.000000 4.417064 6.250720 8.723157 7.089963 3.844015 4.607552 5.661975 3.022394 3.833287 4.362750 6.185366 6.667797 3.922123 5.392867 7.175093 6.508673 7.518649 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994346 4.520741 7.437198 4.052905 7.142170 8.174741 7.218697 7.597529 6.373210 6.135815 6.305472 5.798441 5.471123 0.000000 5.368667 7.189161 9.731140 8.946990 6.150679 3.998338 7.169449 4.773829 2.745374 6.372198 6.450496 7.592135 6.043817 6.775439 7.199646 5.904357 8.829276 4.956774 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949219 7.074690 8.032509 6.786139 6.663844 8.020161 7.739512 6.812410 5.164759 5.662334 6.175990 6.600777 6.494558 4.301900 0.000000 4.324626 7.612843 8.581849 6.850056 6.093551 6.724052 6.311681 4.714852 5.644700 4.887388 6.198778 6.941974 5.228142 6.562238 6.691213 6.846244 7.442028 5.266349 5.314084 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373675 4.750802 7.894929 5.513066 6.486907 7.780795 6.488968 7.909275 6.558449 6.868236 8.637669 8.240233 7.880296 2.471966 4.963365 0.000000 5.295525 8.407024 9.607171 8.760175 7.764668 6.329406 7.697433 5.996394 4.977008 6.746138 6.466473 7.837823 6.968034 7.744447 6.718825 6.278855 8.766789 6.556695 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081257 7.226861 8.462516 7.752576 5.956594 7.619808 7.064230 7.162647 5.395557 6.454287 8.551800 8.830818 8.630211 4.964877 2.481110 4.302582 0.000000 4.791744 8.592286 9.039713 7.753959 7.744680 7.399219 7.311127 5.974532 6.082190 6.093864 6.340033 7.528486 6.630324 7.652299 6.447160 6.739256 8.094539 6.678896 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253630 6.201694 8.396139 7.230519 5.854390 7.491391 6.399212 7.704713 6.105107 7.015337 9.563237 9.499364 9.193084 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388949 3.982716 8.327567 7.102763 0.000000 7.142232 6.804386 11.075405 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199207 3.258696 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431017 6.948469 10.674002 9.661666 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193740 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697561 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772225 1.561893 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739988 1.382108 2.569829 6.688950 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449788 3.735911 5.692524 8.750946 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357392 4.709822 6.351971 7.606853 3.191686 4.352898 7.128413 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891540 7.984821 6.810816 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535089 6.880624 0.000000 5.252060 5.022012 9.098598 8.000444 2.379786 2.218736 5.666350 2.420078 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091360 8.022436 1.486745 0.000000 5.220715 5.959456 9.487277 8.381720 3.720824 2.171061 6.267812 3.112663 1.317485 5.405233 6.519598 7.166628 4.535728 5.555998 7.670835 6.184202 8.420199 2.675331 1.440424 0.000000 6.543682 5.723886 10.209989 9.227130 2.964081 1.344400 6.762607 3.643949 2.248747 6.214947 7.546414 7.840232 4.903178 5.682834 8.908062 7.057844 9.179947 2.525235 1.374048 2.216952 0.000000 4.469141 6.311526 9.013495 7.817053 4.538430 3.579912 6.077756 3.295532 2.404765 5.024862 5.970039 6.819921 4.573590 5.682760 6.915010 5.832698 7.938907 3.397997 2.650950 1.480003 3.675092 0.000000 7.552795 5.876711 10.772827 9.878511 3.135407 2.412268 7.300109 4.473483 3.634803 6.958478 8.373289 8.444165 5.492174 6.066782 9.817837 7.837852 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131796 6.451565 8.673379 7.189805 4.522817 4.597102 5.801275 3.273798 3.562714 4.528592 5.889695 6.618248 4.281289 5.612058 6.763191 6.112956 7.522825 3.532612 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733780 6.992731 9.268067 8.283470 5.790954 4.267867 6.685628 4.300922 2.945827 5.724485 6.058829 7.168431 5.509266 6.412543 6.787549 5.769283 8.296330 4.593939 3.789044 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081821 7.234619 8.599130 7.063109 5.752780 5.886601 6.173292 4.258704 4.729147 4.826863 5.902923 6.780909 5.011699 6.280263 6.482490 6.322151 7.485417 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685824 7.717197 9.193741 8.168378 6.792036 5.634495 7.006069 5.087345 4.285795 5.958298 6.067671 7.314250 6.089816 7.000469 6.504125 5.987515 8.257378 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369351 7.829833 8.863284 7.574237 6.778514 6.324326 6.768390 5.071946 5.023388 5.548263 5.990970 7.128081 5.873115 6.942137 6.346561 6.261165 7.861076 5.686774 5.348662 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708978 3.653520 6.685436 5.665846 3.177959 4.520971 3.488247 1.012987 4.038154 2.729837 3.870205 4.361980 2.101444 2.978355 5.174495 3.797594 5.620620 2.071269 2.577691 2.814801 3.837846 2.715347 4.876055 2.893604 3.491131 3.759563 4.233568 4.349186 0.000000 2.442738 4.161076 4.574155 2.682731 4.770220 7.807769 2.160940 3.325235 7.352925 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441132 5.625339 6.039657 6.901561 5.555579 7.639089 4.804058 6.313742 4.933236 6.407305 5.771218 3.571733 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958169 2.078015 4.927946 8.714862 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074617 7.113340 7.621560 8.082077 7.425739 8.554999 7.381475 7.736799 7.650250 7.989301 7.948568 4.878902 4.024764 0.000000 3.850384 3.087932 6.180970 4.746268 2.436234 6.206812 2.763912 2.064012 6.164479 2.234019 4.739846 4.208508 1.091821 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952566 5.059562 5.106417 5.476295 4.655574 6.202695 5.440642 6.807154 6.475372 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250999 4.477279 8.167945 9.313500 4.533036 5.945056 8.499757 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761114 7.502678 8.922248 6.634883 9.941316 6.578369 6.298252 6.188313 5.886644 5.827620 5.268930 5.001357 4.040964 6.660081 0.000000 3.774482 5.659901 2.824195 3.861211 8.500936 10.185527 4.191199 6.458019 9.561697 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786638 2.970081 7.781950 8.507187 8.517962 9.616711 7.854024 10.436482 7.780054 7.699030 7.553847 7.466731 7.392149 5.984187 5.161349 3.016840 6.774013 1.774276 0.000000 2.938696 5.908079 2.982555 2.915144 8.082508 9.973107 3.897946 6.003204 9.234969 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144924 8.087522 9.391336 7.238184 10.320382 6.875808 7.196430 6.457786 6.793919 6.411880 5.570051 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179321 5.053664 7.203797 8.473480 3.778235 5.328538 8.064408 4.521230 2.167101 2.858638 5.048270 4.087724 2.729771 1.096631 4.038303 6.463841 7.038337 7.180086 7.919626 6.887127 8.596496 7.207094 6.762757 7.398442 6.963491 7.280110 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223771 5.457531 6.692978 7.353385 4.060119 4.591698 6.731025 4.223502 2.183084 3.519104 4.713207 4.277445 2.784023 1.094014 4.756720 5.728255 6.036209 5.882087 6.990868 5.403993 7.913519 5.810951 5.102436 5.930190 5.235715 5.655455 3.835869 5.129470 3.645827 5.801254 2.537299 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030363 5.480075 6.822006 2.928039 3.658965 6.502690 3.465140 2.193253 2.753127 3.570382 2.769769 3.481866 1.092793 4.278681 4.720085 5.306793 5.579120 6.185967 5.471097 6.859290 5.846090 5.583469 6.293249 6.047131 6.387336 3.220822 4.506192 2.641258 4.609483 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044020 6.120384 11.121681 10.426435 4.005384 2.676880 7.758945 5.106592 3.978566 7.560041 8.683291 8.796380 6.121418 6.481264 10.118222 7.967550 10.213387 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851285 8.481094 5.395501 8.332807 8.791419 6.221414 10.207643 10.662015 10.715639 8.635036 8.011193 6.964389 0.000000 8.389595 6.832036 11.691113 10.674150 3.692456 2.750680 8.173341 5.268054 4.021000 7.741344 9.327386 9.377418 6.269337 6.966679 10.762788 8.863254 10.666517 3.947775 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714325 8.329496 9.535268 6.120032 10.880722 11.420409 11.213463 9.650626 8.923566 7.901695 1.768414 0.000000 7.230855 5.131325 10.119847 9.225601 2.434504 3.313930 6.642232 4.084420 4.363127 6.407773 7.966491 7.850561 4.876126 5.365369 9.458029 7.524520 9.142273 2.860966 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668832 7.058813 7.932920 4.747100 9.697529 10.037780 9.921036 8.251163 7.747014 6.511485 1.789067 1.774683 0.000000 4.417109 6.250741 8.723195 7.089994 3.844026 4.607546 5.662005 3.022415 3.833280 4.362783 6.185408 6.667833 3.922143 5.392891 7.175140 6.508711 7.518685 3.066144 3.033817 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994370 4.520770 7.437233 4.052910 7.142218 8.174786 7.218745 7.597567 6.373251 6.135847 6.305477 5.798427 5.471132 0.000000 5.368605 7.189146 9.731083 8.946924 6.150666 3.998345 7.169405 4.773803 2.745386 6.372150 6.450435 7.592083 6.043786 6.775411 7.199575 5.904305 8.829216 4.956758 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404426 3.949188 7.074638 8.032463 6.786110 6.663769 8.020093 7.739440 6.812360 5.164703 5.662293 6.175989 6.600784 6.494546 4.301900 0.000000 4.324675 7.612862 8.581886 6.850071 6.093553 6.724050 6.311701 4.714858 5.644696 4.887403 6.198831 6.942009 5.228144 6.562254 6.691277 6.846301 7.442057 5.266352 5.314087 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373685 4.750804 7.894966 5.513047 6.486980 7.780858 6.489027 7.909334 6.558516 6.868282 8.637673 8.240222 7.880301 2.471967 4.963366 0.000000 5.295462 8.407010 9.607110 8.760093 7.764653 6.329412 7.697385 5.996366 4.977017 6.746082 6.466420 7.837771 6.967996 7.744418 6.718761 6.278827 8.766722 6.556679 5.909133 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157132 5.081226 7.226793 8.462474 7.752534 5.956531 7.619749 7.064153 7.162623 5.395535 6.454269 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791731 8.592287 9.039697 7.753911 7.744671 7.399221 7.311107 5.974517 6.082192 6.093833 6.340036 7.528474 6.630299 7.652288 6.447166 6.739282 8.094512 6.678887 6.417581 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253616 6.201645 8.396137 7.230480 5.854409 7.491401 6.399202 7.704743 6.105148 7.015360 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0586,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8774,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5909,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638645 5.243728 0.000000 3.597645 5.028257 2.267295 0.000000 5.388949 3.982751 8.327573 7.102749 0.000000 7.142257 6.804397 11.075430 10.126938 4.248997 0.000000 2.634602 2.377793 3.561928 2.762412 4.772614 7.734972 0.000000 3.199214 3.258696 6.742783 5.592444 2.275909 4.577169 3.290583 0.000000 6.431042 6.948474 10.674024 9.661685 4.625239 1.404520 7.481198 4.340926 0.000000 1.851564 3.293841 4.473807 3.037354 4.290467 7.110017 1.460853 2.571363 6.691828 0.000000 1.897130 3.940026 3.309001 3.276950 6.362408 8.193778 2.419780 4.298647 7.631887 2.744691 0.000000 2.766846 3.215560 2.382164 2.402594 6.131005 8.697587 1.458099 4.434687 8.336704 2.490914 1.578789 0.000000 2.943054 2.578177 5.641191 4.405987 2.781076 5.944650 2.111065 1.433585 5.772228 1.561894 3.779813 3.463976 0.000000 3.304527 1.214221 4.758656 4.116504 3.715163 6.739998 1.382108 2.569830 6.688957 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177050 3.505781 7.818470 9.449831 3.735911 5.692534 8.750985 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357387 4.709825 6.352006 7.606907 3.191688 4.352914 7.128455 3.663746 1.537148 2.560012 4.179798 3.469868 2.515956 0.000000 3.602787 4.516615 1.256072 1.258200 7.229203 10.062049 2.501803 5.631325 9.645194 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544177 3.891558 7.984829 6.810812 1.235257 3.643650 4.453912 1.363587 3.730521 3.818779 5.627496 5.682836 2.443543 3.495060 7.041087 5.535120 6.880629 0.000000 5.252074 5.022024 9.098612 8.000449 2.379785 2.218736 5.666359 2.420079 2.275991 4.966744 6.403797 6.744863 3.769562 4.738048 7.733194 6.091398 8.022448 1.486745 0.000000 5.220734 5.959460 9.487293 8.381735 3.720824 2.171061 6.267824 3.112668 1.317485 5.405243 6.519622 7.166646 4.535733 5.556005 7.670862 6.184233 8.420216 2.675332 1.440424 0.000000 6.543702 5.723903 10.210009 9.227135 2.964078 1.344400 6.762618 3.643949 2.248746 6.214950 7.546449 7.840255 4.903176 5.682845 8.908099 7.057897 9.179962 2.525234 1.374049 2.216952 0.000000 4.469159 6.311526 9.013509 7.817077 4.538434 3.579911 6.077769 3.295542 2.404764 5.024878 5.970055 6.819935 4.573602 5.682767 6.915028 5.832710 7.938925 3.398001 2.650951 1.480003 3.675092 0.000000 7.552814 5.876736 10.772850 9.878511 3.135404 2.412267 7.300121 4.473482 3.634802 6.958478 8.373328 8.444190 5.492170 6.066796 9.817878 7.837914 9.786679 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131769 6.451549 8.673356 7.189795 4.522813 4.597105 5.801260 3.273792 3.562719 4.528580 5.889667 6.618227 4.281285 5.612045 6.763160 6.112927 7.522808 3.532606 3.253398 2.508116 4.449106 1.404131 5.814319 0.000000 4.733836 6.992746 9.268116 8.283532 5.790967 4.267862 6.685669 4.300949 2.945818 5.724532 6.058880 7.168477 5.509299 6.412570 6.787606 5.769323 8.296385 4.593954 3.789050 2.495667 4.639917 1.403886 6.107633 2.423328 0.000000 4.081792 7.234605 8.599107 7.063111 5.752780 5.886603 6.173282 4.258706 4.729150 4.826861 5.902888 6.780889 5.011705 6.280254 6.482448 6.322108 7.485403 4.779624 4.618600 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685880 7.717211 9.193792 8.168451 6.792050 5.634490 7.006114 5.087374 4.285787 5.958351 6.067716 7.314296 6.089853 7.000497 6.504176 5.987539 8.257437 5.607048 5.009212 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369368 7.829833 8.863299 7.574282 6.778522 6.324325 6.768411 5.071964 5.023386 5.548295 5.990972 7.128094 5.873141 6.942148 6.346562 6.261148 7.861103 5.686783 5.348665 4.282893 6.469735 2.803620 7.916506 2.420093 2.419039 1.397192 1.396848 0.000000 2.708997 3.653507 6.685446 5.665862 3.177958 4.520975 3.488252 1.012986 4.038160 2.729849 3.870220 4.361990 2.101445 2.978350 5.174513 3.797607 5.620633 2.071269 2.577693 2.814806 3.837847 2.715358 4.876055 2.893594 3.491163 3.759561 4.233600 4.349203 0.000000 2.442738 4.161077 4.574154 2.682730 4.770198 7.807769 2.160940 3.325236 7.352933 1.087481 3.446193 3.056286 2.278106 2.956529 4.375688 4.591221 3.318430 4.441121 5.625334 6.039664 6.901553 5.555599 7.639076 4.804053 6.313794 4.933247 6.407369 5.771264 3.571746 0.000000 3.664896 2.970979 2.505408 3.245170 6.460517 8.958199 2.078015 4.927954 8.714886 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177004 6.074634 7.113362 7.621578 8.082107 7.425751 8.555034 7.381453 7.736840 7.650226 7.989338 7.948574 4.878908 4.024763 0.000000 3.850384 3.087931 6.180967 4.746260 2.436216 6.206802 2.763909 2.064010 6.164478 2.234017 4.739845 4.208504 1.091820 2.223537 6.100997 5.234072 5.023215 2.564142 4.019628 4.952569 5.059547 5.106434 5.476273 4.655584 6.202729 5.440666 6.807197 6.475412 2.945743 2.511764 4.744187 0.000000 3.010241 6.055930 4.250991 4.477285 8.167959 9.313551 4.533036 5.945068 8.499801 4.531818 2.174707 3.548650 5.693023 5.411881 1.094254 2.720184 3.958402 7.264482 7.761144 7.502708 8.922291 6.634900 9.941364 6.578335 6.298311 6.188263 5.886693 5.827610 5.268949 5.001355 4.040965 6.660080 0.000000 3.774482 5.659901 2.824184 3.861212 8.500953 10.185575 4.191199 6.458031 9.561737 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781969 8.507216 8.517991 9.616753 7.854040 10.436530 7.780024 7.699085 7.553804 7.466778 7.392146 5.984204 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982548 2.915150 8.082509 9.973141 3.897945 6.003211 9.235002 3.939038 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366663 8.144941 8.087544 9.391362 7.238202 10.320410 6.875779 7.196492 6.457750 6.793981 6.411893 5.570069 4.089038 3.599505 6.159130 1.775809 1.770823 0.000000 3.789868 4.128437 4.179314 5.053666 7.203837 8.473539 3.778237 5.328554 8.064452 4.521232 2.167101 2.858639 5.048275 4.087728 2.729770 1.096631 4.038302 6.463875 7.038379 7.180118 7.919684 6.887139 8.596566 7.207065 6.762795 7.398398 6.963511 7.280089 4.836312 5.400485 2.499363 6.057362 3.005473 2.549831 3.757161 0.000000 2.964073 4.581531 5.223765 5.457535 6.693013 7.353447 4.060120 4.591714 6.731073 4.223504 2.183084 3.519104 4.713212 4.277445 2.784023 1.094014 4.756720 5.728287 6.036251 5.882121 6.990927 5.404005 7.913587 5.810918 5.102475 5.930137 5.235733 5.655426 3.835882 5.129471 3.645827 5.801258 2.537299 3.187615 3.766934 1.771938 0.000000 3.037184 2.849528 4.855286 5.030365 5.480118 6.822058 2.928041 3.658982 6.502729 3.465143 2.193253 2.753126 3.570389 2.769771 3.481866 1.092793 4.278680 4.720121 5.306834 5.579150 6.186022 5.471108 6.859355 5.846066 5.583502 6.293215 6.047148 6.387321 3.220831 4.506195 2.641256 4.609489 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044034 6.120386 11.121695 10.426427 4.005371 2.676887 7.758942 5.106578 3.978569 7.560031 8.683324 8.796395 6.121398 6.481260 10.118260 7.967607 10.213393 4.007651 3.337702 4.238830 2.131388 5.692589 1.094062 6.542037 6.479174 7.903456 7.851285 8.481093 5.395490 8.332785 8.791442 6.221375 10.207691 10.662060 10.715665 8.635102 8.011259 6.964444 0.000000 8.389618 6.832074 11.691142 10.674156 3.692469 2.750670 8.173362 5.268064 4.020994 7.741353 9.327427 9.377450 6.269346 6.966705 10.762829 8.863317 10.666537 3.947786 3.297257 4.235477 2.129223 5.667162 1.095091 6.252444 6.690385 7.643892 8.005596 8.424351 5.714333 8.329491 9.535309 6.120027 10.880769 11.420458 11.213491 9.650697 8.923633 7.901761 1.768414 0.000000 7.230875 5.131367 10.119875 9.225599 2.434497 3.313930 6.642248 4.084420 4.363127 6.407773 7.966536 7.850593 4.876123 5.365392 9.458074 7.524592 9.142291 2.860965 2.801679 4.118960 2.115801 5.449082 1.088696 5.950332 6.511814 7.319100 7.780876 8.134456 4.668836 7.058795 7.932965 4.747072 9.697581 10.037834 9.921065 8.251245 7.747091 6.511563 1.789067 1.774684 0.000000 4.417052 6.250713 8.723143 7.089949 3.844010 4.607553 5.661964 3.022388 3.833290 4.362738 6.185356 6.667785 3.922115 5.392858 7.175081 6.508665 7.518636 3.066125 3.033809 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401970 2.994340 4.520728 7.437188 4.052899 7.142159 8.174730 7.218683 7.597522 6.373204 6.135810 6.305471 5.798442 5.471120 0.000000 5.368681 7.189172 9.731156 8.947004 6.150682 3.998336 7.169462 4.773836 2.745370 6.372209 6.450514 7.592151 6.043826 6.775450 7.199665 5.904377 8.829292 4.956778 3.974896 2.693357 4.567795 2.154076 5.980819 3.404154 1.084873 3.877859 2.156806 3.404426 3.949228 7.074699 8.032527 6.786146 6.663864 8.020182 7.739530 6.812431 5.164781 5.662353 6.175992 6.600776 6.494561 4.301900 0.000000 4.324613 7.612837 8.581833 6.850043 6.093548 6.724053 6.311671 4.714851 5.644701 4.887379 6.198765 6.941962 5.228138 6.562231 6.691197 6.846233 7.442014 5.266347 5.314083 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373673 4.750792 7.894917 5.513064 6.486890 7.780779 6.488951 7.909264 6.558438 6.868227 8.637668 8.240234 7.880294 2.471966 4.963365 0.000000 5.295539 8.407032 9.607186 8.760191 7.764671 6.329404 7.697446 5.996402 4.977006 6.746150 6.466489 7.837838 6.968043 7.744457 6.718842 6.278870 8.766805 6.556699 5.909140 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403385 1.085622 2.157133 5.081266 7.226873 8.462531 7.752584 5.956613 7.619826 7.064247 7.162663 5.395573 6.454300 8.551801 8.830818 8.630214 4.964877 2.481110 4.302582 0.000000 4.791746 8.592287 9.039713 7.753963 7.744680 7.399218 7.311130 5.974536 6.082189 6.093867 6.340033 7.528487 6.630328 7.652301 6.447160 6.739256 8.094541 6.678897 6.417584 5.368536 7.553697 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253634 6.201699 8.396140 7.230524 5.854388 7.491389 6.399212 7.704712 6.105106 7.015337 9.563237 9.499364 9.193084 4.297363 4.301961 2.486132 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2722;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0478,3.1433;1.7686,1.0921,2.7992;1.6216,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4557,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.3369;-1.0652,5.0204,-.917; 0.2726365 0.1133970 0.0914602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6005;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638647 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388950 3.982716 8.327567 7.102763 0.000000 7.142232 6.804388 11.075406 10.126925 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734959 0.000000 3.199207 3.258696 6.742777 5.592439 2.275910 4.577167 3.290579 0.000000 6.431016 6.948471 10.674002 9.661665 4.625240 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473807 3.037352 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940027 3.309006 3.276946 6.362392 8.193740 2.419779 4.298635 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697562 1.458099 4.434680 8.336681 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779812 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739989 1.382108 2.569829 6.688951 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177058 3.505777 7.818458 9.449788 3.735911 5.692524 8.750946 3.948463 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357393 4.709822 6.351970 7.606853 3.191686 4.352898 7.128414 3.663744 1.537148 2.560012 4.179793 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631319 9.645172 3.259794 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544171 3.891540 7.984821 6.810815 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041072 5.535089 6.880624 0.000000 5.252060 5.022013 9.098598 8.000444 2.379786 2.218736 5.666350 2.420077 2.275991 4.966741 6.403772 6.744846 3.769561 4.738039 7.733168 6.091360 8.022436 1.486745 0.000000 5.220714 5.959457 9.487276 8.381719 3.720823 2.171061 6.267812 3.112663 1.317485 5.405232 6.519598 7.166628 4.535727 5.555999 7.670834 6.184203 8.420199 2.675331 1.440424 0.000000 6.543682 5.723888 10.209989 9.227130 2.964081 1.344400 6.762607 3.643949 2.248747 6.214947 7.546414 7.840232 4.903178 5.682835 8.908062 7.057844 9.179947 2.525235 1.374048 2.216952 0.000000 4.469140 6.311527 9.013494 7.817051 4.538430 3.579912 6.077755 3.295532 2.404765 5.024860 5.970039 6.819921 4.573589 5.682760 6.915010 5.832699 7.938906 3.397996 2.650949 1.480003 3.675091 0.000000 7.552795 5.876712 10.772828 9.878511 3.135407 2.412268 7.300110 4.473483 3.634803 6.958478 8.373290 8.444166 5.492175 6.066783 9.817837 7.837852 9.786664 3.235515 2.631024 3.696266 1.486243 5.137487 0.000000 4.131796 6.451566 8.673378 7.189803 4.522817 4.597102 5.801274 3.273798 3.562714 4.528591 5.889696 6.618248 4.281288 5.612058 6.763192 6.112957 7.522824 3.532611 3.253401 2.508115 4.449106 1.404131 5.814319 0.000000 4.733778 6.992731 9.268065 8.283467 5.790953 4.267868 6.685626 4.300921 2.945827 5.724483 6.058828 7.168429 5.509264 6.412543 6.787547 5.769283 8.296328 4.593938 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081821 7.234619 8.599129 7.063106 5.752780 5.886601 6.173291 4.258704 4.729147 4.826861 5.902923 6.780909 5.011698 6.280263 6.482491 6.322153 7.485416 4.779624 4.618601 3.785499 5.822764 2.426206 7.201539 1.394558 2.793004 0.000000 4.685822 7.717197 9.193739 8.168374 6.792035 5.634495 7.006067 5.087344 4.285795 5.958296 6.067670 7.314248 6.089814 7.000468 6.504123 5.987516 8.257375 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369350 7.829833 8.863282 7.574233 6.778513 6.324326 6.768388 5.071945 5.023388 5.548261 5.990970 7.128080 5.873113 6.942136 6.346561 6.261167 7.861074 5.686773 5.348662 4.282893 6.469734 2.803620 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685436 5.665845 3.177959 4.520971 3.488246 1.012986 4.038154 2.729837 3.870205 4.361980 2.101444 2.978356 5.174495 3.797595 5.620619 2.071269 2.577691 2.814800 3.837846 2.715347 4.876055 2.893604 3.491130 3.759563 4.233567 4.349186 0.000000 2.442738 4.161076 4.574154 2.682730 4.770221 7.807769 2.160940 3.325235 7.352924 1.087480 3.446193 3.056287 2.278106 2.956528 4.375691 4.591220 3.318430 4.441132 5.625338 6.039656 6.901560 5.555577 7.639089 4.804056 6.313739 4.933234 6.407302 5.771214 3.571732 0.000000 3.664896 2.970979 2.505408 3.245172 6.460497 8.958170 2.078015 4.927946 8.714863 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568132 2.177005 6.074617 7.113341 7.621561 8.082079 7.425740 8.555000 7.381476 7.736799 7.650250 7.989300 7.948568 4.878903 4.024764 0.000000 3.850384 3.087932 6.180969 4.746267 2.436234 6.206812 2.763912 2.064012 6.164478 2.234019 4.739846 4.208507 1.091820 2.223539 6.100999 5.234068 5.023219 2.564152 4.019634 4.952565 5.059562 5.106415 5.476296 4.655572 6.202693 5.440640 6.807152 6.475370 2.945741 2.511766 4.744190 0.000000 3.010240 6.055932 4.250999 4.477280 8.167945 9.313500 4.533036 5.945056 8.499756 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264464 7.761114 7.502677 8.922248 6.634883 9.941315 6.578370 6.298251 6.188315 5.886643 5.827620 5.268930 5.001357 4.040964 6.660081 0.000000 3.774482 5.659901 2.824196 3.861212 8.500936 10.185527 4.191199 6.458019 9.561697 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786638 2.970082 7.781950 8.507187 8.517962 9.616711 7.854024 10.436482 7.780055 7.699029 7.553847 7.466730 7.392149 5.984187 5.161350 3.016840 6.774014 1.774276 0.000000 2.938697 5.908080 2.982554 2.915144 8.082509 9.973106 3.897946 6.003204 9.234969 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144924 8.087521 9.391336 7.238183 10.320382 6.875809 7.196428 6.457786 6.793917 6.411879 5.570051 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179321 5.053664 7.203796 8.473481 3.778234 5.328537 8.064409 4.521229 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463841 7.038338 7.180087 7.919627 6.887128 8.596496 7.207096 6.762758 7.398444 6.963492 7.280111 4.836301 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581534 5.223772 5.457531 6.692978 7.353385 4.060119 4.591698 6.731026 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728255 6.036209 5.882087 6.990868 5.403995 7.913519 5.810954 5.102436 5.930192 5.235717 5.655458 3.835869 5.129470 3.645827 5.801254 2.537298 3.187613 3.766933 1.771938 0.000000 3.037183 2.849530 4.855291 5.030363 5.480074 6.822007 2.928039 3.658964 6.502692 3.465140 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720084 5.306793 5.579121 6.185967 5.471098 6.859290 5.846091 5.583470 6.293251 6.047131 6.387337 3.220823 4.506192 2.641259 4.609483 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044021 6.120387 11.121683 10.426437 4.005385 2.676880 7.758947 5.106593 3.978566 7.560042 8.683292 8.796382 6.121420 6.481267 10.118223 7.967552 10.213390 4.007664 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479173 7.903460 7.851286 8.481095 5.395502 8.332808 8.791422 6.221416 10.207643 10.662016 10.715640 8.635038 8.011193 6.964390 0.000000 8.389595 6.832037 11.691113 10.674150 3.692455 2.750680 8.173341 5.268053 4.021000 7.741344 9.327386 9.377418 6.269337 6.966679 10.762787 8.863254 10.666516 3.947775 3.297250 4.235476 2.129223 5.667159 1.095092 6.252434 6.690388 7.643883 8.005597 8.424347 5.714325 8.329495 9.535269 6.120032 10.880721 11.420409 11.213462 9.650626 8.923566 7.901694 1.768414 0.000000 7.230855 5.131325 10.119847 9.225601 2.434504 3.313930 6.642233 4.084420 4.363127 6.407773 7.966491 7.850561 4.876127 5.365370 9.458029 7.524519 9.142273 2.860967 2.801678 4.118959 2.115801 5.449079 1.088696 5.950337 6.511804 7.319102 7.780866 8.134451 4.668831 7.058813 7.932921 4.747101 9.697528 10.037780 9.921036 8.251162 7.747013 6.511484 1.789067 1.774683 0.000000 4.417110 6.250742 8.723195 7.089993 3.844026 4.607545 5.662005 3.022416 3.833279 4.362783 6.185410 6.667834 3.922143 5.392891 7.175141 6.508713 7.518684 3.066144 3.033817 2.723573 4.229554 2.160701 5.450131 1.085069 3.408167 2.151644 3.879257 3.401971 2.994371 4.520769 7.437234 4.052909 7.142219 8.174788 7.218746 7.597569 6.373254 6.135848 6.305477 5.798425 5.471132 0.000000 5.368602 7.189146 9.731081 8.946921 6.150665 3.998346 7.169403 4.773801 2.745386 6.372147 6.450433 7.592081 6.043784 6.775411 7.199573 5.904305 8.829214 4.956757 3.974887 2.693357 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949187 7.074635 8.032463 6.786108 6.663766 8.020091 7.739437 6.812360 5.164703 5.662293 6.175989 6.600784 6.494545 4.301900 0.000000 4.324676 7.612862 8.581885 6.850068 6.093552 6.724049 6.311701 4.714859 5.644696 4.887402 6.198832 6.942009 5.228144 6.562254 6.691278 6.846303 7.442056 5.266352 5.314086 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373686 4.750802 7.894966 5.513045 6.486982 7.780859 6.489028 7.909336 6.558520 6.868284 8.637673 8.240220 7.880301 2.471967 4.963366 0.000000 5.295459 8.407010 9.607107 8.760088 7.764653 6.329412 7.697383 5.996365 4.977017 6.746079 6.466419 7.837769 6.967994 7.744416 6.718758 6.278827 8.766718 6.556678 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081225 7.226789 8.462473 7.752531 5.956528 7.619747 7.064150 7.162623 5.395536 6.454269 8.551800 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791730 8.592287 9.039694 7.753907 7.744670 7.399221 7.311105 5.974517 6.082192 6.093830 6.340036 7.528473 6.630298 7.652287 6.447166 6.739284 8.094509 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253616 6.201642 8.396136 7.230478 5.854410 7.491401 6.399201 7.704744 6.105150 7.015361 9.563239 9.499360 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1854,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133975 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.2539,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638646 5.243727 0.000000 3.597643 5.028258 2.267295 0.000000 5.388949 3.982742 8.327571 7.102753 0.000000 7.142253 6.804393 11.075424 10.126936 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199213 3.258696 6.742781 5.592443 2.275910 4.577168 3.290582 0.000000 6.431037 6.948471 10.674019 9.661681 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293842 4.473808 3.037354 4.290468 7.110016 1.460854 2.571362 6.691826 0.000000 1.897130 3.940026 3.309002 3.276948 6.362404 8.193770 2.419780 4.298644 7.631880 2.744691 0.000000 2.766845 3.215559 2.382164 2.402593 6.131002 8.697581 1.458099 4.434686 8.336698 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781076 5.944650 2.111065 1.433586 5.772228 1.561894 3.779813 3.463975 0.000000 3.304528 1.214221 4.758655 4.116505 3.715159 6.739995 1.382108 2.569830 6.688955 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177052 3.505779 7.818467 9.449822 3.735911 5.692532 8.750976 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733979 4.357388 4.709824 6.351997 7.606894 3.191687 4.352910 7.128444 3.663746 1.537148 2.560012 4.179796 3.469868 2.515956 0.000000 3.602786 4.516614 1.256072 1.258200 7.229203 10.062044 2.501804 5.631324 9.645190 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544176 3.891553 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627492 5.682833 2.443543 3.495057 7.041084 5.535112 6.880628 0.000000 5.252072 5.022020 9.098608 8.000449 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403791 6.744859 3.769562 4.738045 7.733188 6.091389 8.022445 1.486745 0.000000 5.220730 5.959457 9.487289 8.381733 3.720824 2.171061 6.267821 3.112667 1.317485 5.405241 6.519616 7.166641 4.535732 5.556003 7.670855 6.184224 8.420212 2.675332 1.440424 0.000000 6.543698 5.723898 10.210004 9.227135 2.964078 1.344400 6.762615 3.643949 2.248746 6.214950 7.546441 7.840249 4.903176 5.682842 8.908091 7.057885 9.179959 2.525234 1.374049 2.216952 0.000000 4.469155 6.311524 9.013506 7.817072 4.538433 3.579911 6.077766 3.295540 2.404764 5.024875 5.970051 6.819932 4.573600 5.682765 6.915023 5.832705 7.938922 3.398000 2.650950 1.480003 3.675092 0.000000 7.552811 5.876729 10.772845 9.878512 3.135404 2.412267 7.300118 4.473483 3.634803 6.958478 8.373320 8.444185 5.492171 6.066793 9.817870 7.837900 9.786676 3.235514 2.631025 3.696266 1.486243 5.137488 0.000000 4.131775 6.451552 8.673362 7.189800 4.522815 4.597104 5.801264 3.273793 3.562717 4.528584 5.889673 6.618232 4.281287 5.612048 6.763167 6.112931 7.522813 3.532608 3.253399 2.508115 4.449106 1.404131 5.814320 0.000000 4.733823 6.992739 9.268105 8.283519 5.790964 4.267863 6.685659 4.300942 2.945820 5.724522 6.058866 7.168466 5.509291 6.412563 6.787592 5.769311 8.296372 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423328 0.000000 4.081799 7.234608 8.599114 7.063113 5.752782 5.886602 6.173286 4.258705 4.729149 4.826863 5.902895 6.780894 5.011705 6.280257 6.482457 6.322115 7.485409 4.779625 4.618601 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685868 7.717205 9.193781 8.168435 6.792047 5.634491 7.006103 5.087367 4.285789 5.958340 6.067704 7.314284 6.089845 7.000490 6.504163 5.987530 8.257424 5.607045 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369364 7.829832 8.863297 7.574274 6.778521 6.324325 6.768406 5.071960 5.023386 5.548289 5.990971 7.128091 5.873136 6.942145 6.346561 6.261149 7.861098 5.686782 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708993 3.653509 6.685444 5.665859 3.177958 4.520974 3.488251 1.012986 4.038159 2.729847 3.870216 4.361988 2.101444 2.978351 5.174509 3.797603 5.620630 2.071269 2.577692 2.814805 3.837848 2.715355 4.876055 2.893596 3.491155 3.759562 4.233592 4.349199 0.000000 2.442739 4.161076 4.574155 2.682731 4.770203 7.807770 2.160940 3.325236 7.352932 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441124 5.625336 6.039664 6.901556 5.555596 7.639079 4.804057 6.313784 4.933248 6.407357 5.771257 3.571744 0.000000 3.664896 2.970978 2.505408 3.245171 6.460512 8.958191 2.078015 4.927952 8.714880 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074629 7.113356 7.621573 8.082099 7.425747 8.555026 7.381458 7.736828 7.650231 7.989327 7.948571 4.878906 4.024763 0.000000 3.850384 3.087931 6.180967 4.746263 2.436219 6.206804 2.763909 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223537 6.100998 5.234071 5.023216 2.564144 4.019629 4.952568 5.059551 5.106431 5.476278 4.655584 6.202722 5.440663 6.807188 6.475405 2.945743 2.511765 4.744187 0.000000 3.010241 6.055930 4.250993 4.477283 8.167956 9.313540 4.533036 5.945066 8.499792 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264478 7.761137 7.502701 8.922282 6.634896 9.941354 6.578342 6.298297 6.188273 5.886680 5.827611 5.268945 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824187 3.861210 8.500948 10.185564 4.191199 6.458028 9.561728 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781964 8.507209 8.517984 9.616744 7.854036 10.436520 7.780030 7.699071 7.553813 7.466766 7.392145 5.984200 5.161346 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982551 2.915147 8.082508 9.973134 3.897945 6.003210 9.234995 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366661 8.144938 8.087540 9.391357 7.238198 10.320404 6.875786 7.196478 6.457758 6.793967 6.411890 5.570066 4.089039 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128436 4.179316 5.053665 7.203826 8.473525 3.778236 5.328550 8.064440 4.521231 2.167101 2.858638 5.048273 4.087727 2.729771 1.096631 4.038302 6.463867 7.038368 7.180109 7.919670 6.887134 8.596550 7.207069 6.762782 7.398406 6.963502 7.280090 4.836308 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581531 5.223767 5.457534 6.693005 7.353433 4.060120 4.591710 6.731061 4.223503 2.183084 3.519104 4.713210 4.277445 2.784024 1.094014 4.756720 5.728279 6.036241 5.882112 6.990914 5.403999 7.913572 5.810923 5.102462 5.930146 5.235724 5.655428 3.835878 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037183 2.849527 4.855287 5.030365 5.480107 6.822045 2.928040 3.658977 6.502718 3.465142 2.193253 2.753126 3.570386 2.769770 3.481866 1.092793 4.278680 4.720112 5.306823 5.579141 6.186008 5.471102 6.859340 5.846069 5.583490 6.293220 6.047140 6.387321 3.220827 4.506194 2.641256 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044033 6.120385 11.121692 10.426430 4.005373 2.676885 7.758943 5.106582 3.978568 7.560034 8.683318 8.796392 6.121403 6.481261 10.118253 7.967595 10.213393 4.007654 3.337703 4.238830 2.131388 5.692589 1.094062 6.542038 6.479173 7.903457 7.851285 8.481093 5.395493 8.332791 8.791437 6.221384 10.207682 10.662051 10.715660 8.635088 8.011246 6.964432 0.000000 8.389613 6.832065 11.691135 10.674155 3.692466 2.750672 8.173357 5.268062 4.020995 7.741351 9.327418 9.377443 6.269344 6.966698 10.762820 8.863303 10.666533 3.947784 3.297256 4.235477 2.129223 5.667161 1.095091 6.252442 6.690386 7.643890 8.005596 8.424350 5.714332 8.329492 9.535299 6.120028 10.880759 11.420447 11.213485 9.650681 8.923618 7.901746 1.768414 0.000000 7.230871 5.131357 10.119868 9.225600 2.434498 3.313930 6.642245 4.084421 4.363127 6.407773 7.966526 7.850586 4.876123 5.365387 9.458065 7.524576 9.142287 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950334 6.511812 7.319101 7.780874 8.134456 4.668836 7.058800 7.932955 4.747078 9.697570 10.037822 9.921059 8.251226 7.747074 6.511545 1.789067 1.774684 0.000000 4.417065 6.250720 8.723156 7.089961 3.844015 4.607551 5.661975 3.022395 3.833287 4.362750 6.185367 6.667797 3.922123 5.392867 7.175094 6.508674 7.518648 3.066130 3.033811 2.723574 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994347 4.520740 7.437199 4.052904 7.142172 8.174742 7.218698 7.597531 6.373213 6.135817 6.305473 5.798438 5.471124 0.000000 5.368664 7.189162 9.731139 8.946986 6.150678 3.998339 7.169448 4.773828 2.745374 6.372195 6.450494 7.592134 6.043816 6.775439 7.199644 5.904357 8.829274 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404154 1.084873 3.877859 2.156806 3.404426 3.949218 7.074687 8.032509 6.786138 6.663841 8.020160 7.739509 6.812410 5.164759 5.662335 6.175990 6.600778 6.494557 4.301900 0.000000 4.324627 7.612843 8.581848 6.850053 6.093551 6.724052 6.311680 4.714853 5.644699 4.887387 6.198780 6.941974 5.228141 6.562238 6.691215 6.846247 7.442027 5.266349 5.314085 4.655317 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373676 4.750799 7.894929 5.513064 6.486910 7.780797 6.488969 7.909278 6.558453 6.868238 8.637669 8.240231 7.880297 2.471966 4.963365 0.000000 5.295522 8.407024 9.607169 8.760170 7.764668 6.329406 7.697431 5.996393 4.977009 6.746136 6.466471 7.837821 6.968032 7.744446 6.718822 6.278856 8.766786 6.556694 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081256 7.226857 8.462515 7.752574 5.956592 7.619806 7.064226 7.162649 5.395559 6.454288 8.551800 8.830819 8.630211 4.964877 2.481110 4.302582 0.000000 4.791743 8.592286 9.039711 7.753954 7.744679 7.399219 7.311126 5.974532 6.082190 6.093861 6.340033 7.528484 6.630322 7.652298 6.447160 6.739259 8.094536 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253630 6.201690 8.396138 7.230517 5.854391 7.491391 6.399210 7.704715 6.105111 7.015339 9.563238 9.499363 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2723;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133971 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7403,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309833 0.000000 4.638647 5.243724 0.000000 3.597639 5.028258 2.267295 0.000000 5.388950 3.982712 8.327567 7.102765 0.000000 7.142231 6.804382 11.075402 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772607 7.734956 0.000000 3.199206 3.258696 6.742776 5.592440 2.275910 4.577167 3.290578 0.000000 6.431015 6.948466 10.673998 9.661666 4.625241 1.404520 7.481183 4.340921 0.000000 1.851564 3.293842 4.473808 3.037354 4.290476 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940028 3.309005 3.276946 6.362390 8.193736 2.419779 4.298634 7.631850 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130992 8.697558 1.458099 4.434680 8.336677 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214220 4.758654 4.116506 3.715143 6.739986 1.382108 2.569828 6.688948 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415521 3.177057 3.505777 7.818457 9.449784 3.735911 5.692523 8.750942 3.948463 1.533089 2.600640 5.193118 4.756979 0.000000 2.806444 3.733982 4.357392 4.709822 6.351967 7.606846 3.191686 4.352896 7.128406 3.663744 1.537148 2.560011 4.179792 3.469867 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062026 2.501803 5.631320 9.645171 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891537 7.984820 6.810817 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627477 5.682822 2.443544 3.495047 7.041071 5.535085 6.880624 0.000000 5.252060 5.022009 9.098596 8.000445 2.379786 2.218736 5.666349 2.420077 2.275991 4.966742 6.403769 6.744843 3.769561 4.738037 7.733166 6.091355 8.022435 1.486745 0.000000 5.220714 5.959453 9.487274 8.381720 3.720824 2.171061 6.267810 3.112662 1.317485 5.405232 6.519594 7.166625 4.535727 5.555996 7.670831 6.184196 8.420198 2.675331 1.440424 0.000000 6.543682 5.723883 10.209986 9.227131 2.964082 1.344400 6.762605 3.643949 2.248747 6.214947 7.546411 7.840229 4.903179 5.682832 8.908059 7.057838 9.179945 2.525236 1.374048 2.216952 0.000000 4.469140 6.311523 9.013492 7.817053 4.538430 3.579912 6.077754 3.295530 2.404765 5.024860 5.970036 6.819918 4.573588 5.682757 6.915007 5.832692 7.938905 3.397996 2.650950 1.480003 3.675092 0.000000 7.552795 5.876707 10.772825 9.878512 3.135408 2.412268 7.300108 4.473484 3.634803 6.958479 8.373286 8.444162 5.492175 6.066781 9.817834 7.837846 9.786663 3.235516 2.631024 3.696266 1.486243 5.137488 0.000000 4.131800 6.451567 8.673383 7.189811 4.522819 4.597101 5.801278 3.273799 3.562713 4.528596 5.889698 6.618252 4.281292 5.612060 6.763195 6.112957 7.522830 3.532613 3.253402 2.508115 4.449106 1.404131 5.814320 0.000000 4.733772 6.992723 9.268057 8.283464 5.790952 4.267869 6.685619 4.300917 2.945829 5.724479 6.058818 7.168421 5.509260 6.412536 6.787539 5.769271 8.296322 4.593936 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081824 7.234621 8.599135 7.063116 5.752782 5.886600 6.173295 4.258704 4.729146 4.826866 5.902926 6.780913 5.011701 6.280265 6.482494 6.322153 7.485422 4.779625 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685816 7.717190 9.193732 8.168371 6.792034 5.634496 7.006061 5.087340 4.285796 5.958292 6.067661 7.314240 6.089810 7.000462 6.504114 5.987504 8.257369 5.607030 5.009205 3.777657 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369349 7.829830 8.863281 7.574236 6.778513 6.324327 6.768387 5.071943 5.023388 5.548261 5.990967 7.128078 5.873112 6.942134 6.346558 6.261161 7.861074 5.686773 5.348662 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708977 3.653521 6.685434 5.665846 3.177959 4.520971 3.488246 1.012987 4.038153 2.729837 3.870203 4.361979 2.101444 2.978355 5.174493 3.797593 5.620619 2.071269 2.577691 2.814799 3.837846 2.715344 4.876055 2.893605 3.491124 3.759563 4.233562 4.349182 0.000000 2.442738 4.161076 4.574156 2.682732 4.770222 7.807771 2.160940 3.325236 7.352926 1.087480 3.446194 3.056288 2.278106 2.956528 4.375692 4.591221 3.318432 4.441133 5.625340 6.039658 6.901562 5.555579 7.639091 4.804063 6.313738 4.933241 6.407300 5.771216 3.571732 0.000000 3.664896 2.970978 2.505408 3.245171 6.460494 8.958164 2.078015 4.927945 8.714857 3.368519 2.188506 1.092690 4.011142 2.763951 3.128964 2.568132 2.177005 6.074614 7.113337 7.621556 8.082073 7.425735 8.554994 7.381478 7.736789 7.650253 7.989291 7.948565 4.878901 4.024764 0.000000 3.850384 3.087931 6.180971 4.746269 2.436235 6.206813 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234068 5.023221 2.564153 4.019635 4.952566 5.059564 5.106415 5.476298 4.655576 6.202690 5.440643 6.807149 6.475370 2.945741 2.511766 4.744190 0.000000 3.010241 6.055932 4.250998 4.477280 8.167943 9.313495 4.533036 5.945055 8.499752 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264462 7.761111 7.502674 8.922245 6.634879 9.941312 6.578372 6.298242 6.188317 5.886634 5.827618 5.268928 5.001358 4.040964 6.660081 0.000000 3.774482 5.659902 2.824194 3.861211 8.500934 10.185522 4.191199 6.458018 9.561692 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781948 8.507184 8.517958 9.616707 7.854020 10.436478 7.780058 7.699020 7.553851 7.466721 7.392146 5.984186 5.161350 3.016840 6.774014 1.774277 0.000000 2.938696 5.908080 2.982554 2.915145 8.082508 9.973104 3.897946 6.003203 9.234966 3.939041 2.181422 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366655 8.144922 8.087519 9.391334 7.238181 10.320380 6.875813 7.196421 6.457790 6.793910 6.411877 5.570050 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128436 4.179320 5.053664 7.203792 8.473472 3.778234 5.328536 8.064400 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463837 7.038332 7.180079 7.919619 6.887121 8.596489 7.207095 6.762744 7.398444 6.963479 7.280106 4.836299 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581535 5.223770 5.457531 6.692975 7.353378 4.060119 4.591696 6.731017 4.223502 2.183084 3.519104 4.713207 4.277445 2.784023 1.094014 4.756720 5.728252 6.036204 5.882080 6.990862 5.403987 7.913513 5.810952 5.102423 5.930191 5.235704 5.655451 3.835867 5.129470 3.645827 5.801254 2.537298 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030364 5.480070 6.821998 2.928039 3.658962 6.502683 3.465139 2.193253 2.753127 3.570381 2.769769 3.481866 1.092793 4.278681 4.720080 5.306787 5.579114 6.185960 5.471090 6.859284 5.846090 5.583457 6.293250 6.047120 6.387332 3.220820 4.506192 2.641258 4.609482 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044014 6.120372 11.121670 10.426429 4.005380 2.676883 7.758936 5.106589 3.978568 7.560035 8.683281 8.796369 6.121413 6.481255 10.118211 7.967537 10.213378 4.007660 3.337705 4.238831 2.131388 5.692590 1.094062 6.542041 6.479171 7.903459 7.851284 8.481093 5.395498 8.332803 8.791406 6.221411 10.207632 10.662003 10.715630 8.635021 8.011180 6.964375 0.000000 8.389599 6.832036 11.691116 10.674158 3.692464 2.750676 8.173345 5.268059 4.020998 7.741350 9.327386 9.377420 6.269344 6.966682 10.762788 8.863251 10.666521 3.947781 3.297253 4.235476 2.129223 5.667161 1.095091 6.252438 6.690389 7.643886 8.005598 8.424349 5.714329 8.329504 9.535268 6.120041 10.880721 11.420408 11.213465 9.650621 8.923561 7.901690 1.768414 0.000000 7.230857 5.131325 10.119848 9.225604 2.434502 3.313930 6.642234 4.084422 4.363127 6.407775 7.966492 7.850562 4.876128 5.365370 9.458030 7.524519 9.142274 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950336 6.511804 7.319101 7.780866 8.134451 4.668835 7.058815 7.932920 4.747102 9.697530 10.037781 9.921037 8.251162 7.747013 6.511484 1.789067 1.774684 0.000000 4.417118 6.250747 8.723205 7.090006 3.844030 4.607544 5.662014 3.022420 3.833277 4.362792 6.185416 6.667842 3.922150 5.392898 7.175148 6.508716 7.518695 3.066148 3.033818 2.723573 4.229554 2.160701 5.450132 1.085069 3.408168 2.151644 3.879257 3.401971 2.994374 4.520781 7.437241 4.052916 7.142225 8.174795 7.218754 7.597572 6.373255 6.135851 6.305476 5.798430 5.471131 0.000000 5.368594 7.189135 9.731068 8.946915 6.150662 3.998348 7.169394 4.773796 2.745389 6.372141 6.450420 7.592069 6.043778 6.775401 7.199560 5.904287 8.829203 4.956754 3.974886 2.693358 4.567793 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949180 7.074631 8.032448 6.786104 6.663753 8.020077 7.739426 6.812341 5.164685 5.662276 6.175987 6.600783 6.494545 4.301900 0.000000 4.324683 7.612867 8.581897 6.850083 6.093556 6.724049 6.311709 4.714861 5.644695 4.887411 6.198839 6.942018 5.228149 6.562259 6.691286 6.846307 7.442068 5.266355 5.314087 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373687 4.750813 7.894974 5.513050 6.486989 7.780868 6.489038 7.909341 6.558522 6.868287 8.637672 8.240225 7.880300 2.471967 4.963366 0.000000 5.295450 8.407001 9.607095 8.760082 7.764651 6.329413 7.697374 5.996360 4.977019 6.746072 6.466406 7.837758 6.967989 7.744408 6.718745 6.278811 8.766709 6.556676 5.909132 4.644165 6.780488 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081219 7.226785 8.462460 7.752527 5.956515 7.619733 7.064139 7.162607 5.395519 6.454255 8.551798 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791729 8.592285 9.039694 7.753910 7.744670 7.399221 7.311104 5.974514 6.082193 6.093830 6.340034 7.528472 6.630297 7.652286 6.447164 6.739279 8.094510 6.678886 6.417581 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253613 6.201643 8.396134 7.230477 5.854407 7.491399 6.399200 7.704740 6.105145 7.015356 9.563237 9.499362 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3235;3.0808,-.0479,3.1433;1.7686,1.0921,2.7993;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726361 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.254,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638646 5.243727 0.000000 3.597642 5.028259 2.267295 0.000000 5.388949 3.982740 8.327571 7.102754 0.000000 7.142250 6.804393 11.075423 10.126935 4.248997 0.000000 2.634602 2.377793 3.561928 2.762413 4.772612 7.734968 0.000000 3.199212 3.258696 6.742781 5.592443 2.275910 4.577168 3.290582 0.000000 6.431035 6.948471 10.674018 9.661679 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293842 4.473808 3.037353 4.290469 7.110015 1.460854 2.571362 6.691825 0.000000 1.897130 3.940025 3.309003 3.276947 6.362402 8.193767 2.419780 4.298643 7.631878 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.131001 8.697580 1.458099 4.434685 8.336697 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781076 5.944650 2.111065 1.433586 5.772228 1.561893 3.779813 3.463975 0.000000 3.304528 1.214221 4.758655 4.116506 3.715157 6.739995 1.382108 2.569830 6.688955 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177053 3.505778 7.818466 9.449819 3.735911 5.692531 8.750974 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733979 4.357389 4.709823 6.351994 7.606891 3.191687 4.352909 7.128443 3.663745 1.537148 2.560012 4.179796 3.469867 2.515956 0.000000 3.602786 4.516615 1.256072 1.258200 7.229203 10.062043 2.501803 5.631324 9.645188 3.259795 2.630318 1.563573 4.501083 3.815832 2.882144 3.898999 0.000000 4.544176 3.891552 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627491 5.682832 2.443543 3.495057 7.041083 5.535110 6.880628 0.000000 5.252070 5.022020 9.098608 8.000448 2.379785 2.218736 5.666357 2.420079 2.275991 4.966744 6.403790 6.744858 3.769562 4.738045 7.733186 6.091386 8.022445 1.486745 0.000000 5.220729 5.959458 9.487289 8.381731 3.720824 2.171061 6.267821 3.112667 1.317485 5.405241 6.519615 7.166641 4.535732 5.556003 7.670854 6.184223 8.420211 2.675332 1.440424 0.000000 6.543696 5.723897 10.210003 9.227134 2.964079 1.344400 6.762614 3.643949 2.248746 6.214949 7.546438 7.840248 4.903177 5.682841 8.908088 7.057881 9.179958 2.525234 1.374049 2.216952 0.000000 4.469154 6.311526 9.013506 7.817070 4.538433 3.579911 6.077767 3.295540 2.404764 5.024875 5.970051 6.819932 4.573599 5.682765 6.915023 5.832706 7.938921 3.398000 2.650950 1.480003 3.675092 0.000000 7.552809 5.876727 10.772843 9.878511 3.135404 2.412267 7.300117 4.473482 3.634803 6.958478 8.373316 8.444183 5.492171 6.066791 9.817866 7.837895 9.786674 3.235514 2.631024 3.696266 1.486243 5.137488 0.000000 4.131776 6.451553 8.673363 7.189798 4.522815 4.597104 5.801265 3.273793 3.562718 4.528584 5.889674 6.618233 4.281286 5.612048 6.763169 6.112934 7.522813 3.532608 3.253399 2.508116 4.449106 1.404131 5.814319 0.000000 4.733821 6.992741 9.268104 8.283515 5.790964 4.267863 6.685659 4.300942 2.945820 5.724521 6.058866 7.168465 5.509291 6.412564 6.787591 5.769312 8.296371 4.593951 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081800 7.234608 8.599115 7.063110 5.752781 5.886603 6.173286 4.258705 4.729149 4.826862 5.902897 6.780895 5.011704 6.280257 6.482460 6.322119 7.485408 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685866 7.717207 9.193780 8.168431 6.792047 5.634491 7.006103 5.087366 4.285789 5.958338 6.067704 7.314284 6.089844 7.000490 6.504163 5.987533 8.257422 5.607044 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369364 7.829833 8.863297 7.574269 6.778521 6.324325 6.768406 5.071959 5.023386 5.548287 5.990973 7.128092 5.873134 6.942146 6.346562 6.261153 7.861097 5.686781 5.348665 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708991 3.653510 6.685443 5.665857 3.177958 4.520974 3.488251 1.012986 4.038159 2.729846 3.870215 4.361987 2.101444 2.978352 5.174507 3.797603 5.620629 2.071269 2.577692 2.814805 3.837847 2.715355 4.876055 2.893596 3.491155 3.759561 4.233592 4.349199 0.000000 2.442739 4.161077 4.574155 2.682731 4.770205 7.807770 2.160940 3.325236 7.352931 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441124 5.625336 6.039663 6.901556 5.555594 7.639080 4.804055 6.313781 4.933245 6.407353 5.771253 3.571743 0.000000 3.664896 2.970978 2.505408 3.245171 6.460511 8.958190 2.078015 4.927951 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074628 7.113355 7.621573 8.082098 7.425748 8.555023 7.381459 7.736829 7.650233 7.989328 7.948573 4.878906 4.024763 0.000000 3.850384 3.087931 6.180967 4.746263 2.436221 6.206805 2.763910 2.064010 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023217 2.564145 4.019630 4.952568 5.059551 5.106430 5.476279 4.655582 6.202721 5.440660 6.807186 6.475402 2.945743 2.511765 4.744188 0.000000 3.010241 6.055930 4.250994 4.477281 8.167955 9.313536 4.533036 5.945065 8.499789 4.531819 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264477 7.761135 7.502700 8.922279 6.634896 9.941350 6.578344 6.298295 6.188277 5.886681 5.827614 5.268944 5.001356 4.040964 6.660081 0.000000 3.774482 5.659900 2.824188 3.861209 8.500947 10.185561 4.191199 6.458027 9.561726 4.711182 2.160433 2.832055 5.879590 5.183865 1.094032 2.786639 2.970079 7.781963 8.507207 8.517982 9.616740 7.854036 10.436516 7.780032 7.699071 7.553816 7.466766 7.392147 5.984198 5.161347 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982551 2.915145 8.082508 9.973131 3.897945 6.003209 9.234993 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611984 7.366661 8.144936 8.087538 9.391355 7.238197 10.320402 6.875787 7.196476 6.457760 6.793965 6.411890 5.570064 4.089039 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128435 4.179317 5.053665 7.203824 8.473521 3.778236 5.328549 8.064439 4.521231 2.167101 2.858639 5.048273 4.087726 2.729771 1.096631 4.038302 6.463865 7.038366 7.180108 7.919666 6.887135 8.596545 7.207072 6.762784 7.398410 6.963506 7.280095 4.836308 5.400485 2.499363 6.057360 3.005473 2.549831 3.757162 0.000000 2.964073 4.581531 5.223768 5.457533 6.693002 7.353428 4.060120 4.591709 6.731058 4.223503 2.183084 3.519104 4.713210 4.277444 2.784024 1.094014 4.756720 5.728277 6.036238 5.882110 6.990909 5.404000 7.913567 5.810926 5.102464 5.930151 5.235728 5.655434 3.835878 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037183 2.849527 4.855287 5.030364 5.480104 6.822042 2.928040 3.658977 6.502717 3.465142 2.193253 2.753126 3.570386 2.769769 3.481866 1.092793 4.278680 4.720109 5.306821 5.579141 6.186005 5.471104 6.859335 5.846072 5.583492 6.293224 6.047144 6.387325 3.220828 4.506194 2.641257 4.609486 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044034 6.120390 11.121695 10.426434 4.005377 2.676883 7.758948 5.106586 3.978567 7.560038 8.683318 8.796395 6.121408 6.481265 10.118253 7.967594 10.213396 4.007658 3.337705 4.238831 2.131388 5.692590 1.094062 6.542040 6.479174 7.903458 7.851286 8.481094 5.395497 8.332795 8.791440 6.221390 10.207681 10.662051 10.715661 8.635087 8.011243 6.964432 0.000000 8.389608 6.832059 11.691130 10.674151 3.692460 2.750675 8.173352 5.268058 4.020997 7.741347 9.327413 9.377438 6.269339 6.966693 10.762815 8.863297 10.666528 3.947780 3.297254 4.235476 2.129223 5.667160 1.095091 6.252440 6.690386 7.643888 8.005596 8.424349 5.714329 8.329489 9.535294 6.120024 10.880754 11.420441 11.213480 9.650674 8.923612 7.901740 1.768414 0.000000 7.230868 5.131351 10.119864 9.225599 2.434499 3.313930 6.642242 4.084420 4.363127 6.407772 7.966520 7.850581 4.876123 5.365383 9.458058 7.524567 9.142283 2.860966 2.801679 4.118960 2.115801 5.449082 1.088696 5.950335 6.511811 7.319101 7.780873 8.134455 4.668834 7.058800 7.932948 4.747080 9.697563 10.037815 9.921054 8.251217 7.747064 6.511536 1.789067 1.774684 0.000000 4.417067 6.250720 8.723157 7.089961 3.844015 4.607551 5.661975 3.022394 3.833287 4.362750 6.185369 6.667798 3.922122 5.392867 7.175097 6.508676 7.518649 3.066130 3.033811 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994348 4.520739 7.437200 4.052902 7.142175 8.174745 7.218700 7.597533 6.373215 6.135818 6.305473 5.798435 5.471125 0.000000 5.368661 7.189164 9.731138 8.946982 6.150678 3.998339 7.169448 4.773828 2.745374 6.372194 6.450493 7.592133 6.043816 6.775440 7.199641 5.904357 8.829272 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949218 7.074684 8.032510 6.786137 6.663838 8.020158 7.739506 6.812411 5.164759 5.662337 6.175991 6.600779 6.494555 4.301900 0.000000 4.324630 7.612843 8.581849 6.850050 6.093551 6.724052 6.311680 4.714852 5.644700 4.887386 6.198783 6.941975 5.228140 6.562238 6.691219 6.846251 7.442027 5.266349 5.314084 4.655317 6.549655 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373675 4.750796 7.894930 5.513060 6.486915 7.780801 6.488972 7.909282 6.558459 6.868242 8.637671 8.240228 7.880298 2.471967 4.963365 0.000000 5.295519 8.407027 9.607168 8.760164 7.764667 6.329406 7.697431 5.996392 4.977009 6.746133 6.466471 7.837821 6.968031 7.744447 6.718822 6.278859 8.766783 6.556694 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403385 1.085622 2.157133 5.081255 7.226853 8.462517 7.752572 5.956592 7.619806 7.064223 7.162653 5.395563 6.454292 8.551801 8.830819 8.630209 4.964877 2.481110 4.302582 0.000000 4.791743 8.592288 9.039711 7.753949 7.744679 7.399219 7.311125 5.974531 6.082190 6.093859 6.340035 7.528485 6.630321 7.652298 6.447163 6.739263 8.094535 6.678895 6.417584 5.368536 7.553696 3.889326 8.996674 3.403321 3.402761 2.156327 2.156504 1.085707 5.253629 6.201686 8.396140 7.230513 5.854396 7.491394 6.399211 7.704721 6.105117 7.015344 9.563239 9.499362 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638646 5.243725 0.000000 3.597639 5.028258 2.267295 0.000000 5.388950 3.982713 8.327567 7.102764 0.000000 7.142233 6.804382 11.075403 10.126926 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772607 7.734957 0.000000 3.199207 3.258696 6.742776 5.592440 2.275910 4.577167 3.290578 0.000000 6.431016 6.948464 10.673997 9.661666 4.625241 1.404520 7.481182 4.340920 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110009 1.460853 2.571359 6.691816 0.000000 1.897130 3.940028 3.309004 3.276946 6.362390 8.193737 2.419779 4.298635 7.631850 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130992 8.697559 1.458099 4.434680 8.336677 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715143 6.739986 1.382108 2.569828 6.688947 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177056 3.505778 7.818457 9.449785 3.735911 5.692523 8.750942 3.948463 1.533089 2.600640 5.193118 4.756979 0.000000 2.806444 3.733981 4.357391 4.709822 6.351968 7.606847 3.191686 4.352897 7.128406 3.663744 1.537148 2.560011 4.179792 3.469867 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062027 2.501803 5.631320 9.645170 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891537 7.984820 6.810816 1.235257 3.643650 4.453904 1.363587 3.730520 3.818781 5.627477 5.682822 2.443544 3.495047 7.041071 5.535086 6.880623 0.000000 5.252061 5.022008 9.098596 8.000445 2.379786 2.218736 5.666349 2.420077 2.275991 4.966742 6.403770 6.744844 3.769561 4.738036 7.733166 6.091355 8.022435 1.486745 0.000000 5.220714 5.959451 9.487273 8.381720 3.720824 2.171061 6.267809 3.112662 1.317485 5.405232 6.519593 7.166624 4.535727 5.555995 7.670831 6.184194 8.420197 2.675330 1.440424 0.000000 6.543683 5.723884 10.209987 9.227131 2.964081 1.344400 6.762606 3.643949 2.248747 6.214948 7.546412 7.840230 4.903179 5.682832 8.908060 7.057840 9.179946 2.525236 1.374048 2.216952 0.000000 4.469138 6.311521 9.013490 7.817052 4.538430 3.579912 6.077752 3.295529 2.404765 5.024860 5.970033 6.819916 4.573588 5.682756 6.915005 5.832689 7.938904 3.397996 2.650949 1.480003 3.675091 0.000000 7.552797 5.876710 10.772827 9.878513 3.135407 2.412267 7.300110 4.473485 3.634803 6.958479 8.373289 8.444165 5.492176 6.066782 9.817837 7.837850 9.786664 3.235516 2.631024 3.696265 1.486243 5.137487 0.000000 4.131799 6.451567 8.673382 7.189812 4.522821 4.597100 5.801279 3.273800 3.562712 4.528597 5.889696 6.618251 4.281293 5.612060 6.763193 6.112954 7.522830 3.532614 3.253402 2.508115 4.449106 1.404131 5.814319 0.000000 4.733771 6.992718 9.268053 8.283463 5.790951 4.267869 6.685617 4.300915 2.945829 5.724478 6.058814 7.168418 5.509259 6.412532 6.787535 5.769265 8.296319 4.593935 3.789042 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081823 7.234620 8.599133 7.063117 5.752783 5.886600 6.173295 4.258704 4.729145 4.826867 5.902924 6.780912 5.011702 6.280265 6.482491 6.322148 7.485422 4.779626 4.618602 3.785499 5.822764 2.426206 7.201540 1.394558 2.793004 0.000000 4.685814 7.717185 9.193727 8.168370 6.792034 5.634496 7.006059 5.087338 4.285796 5.958291 6.067656 7.314236 6.089809 7.000459 6.504109 5.987496 8.257366 5.607029 5.009205 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369346 7.829828 8.863278 7.574236 6.778514 6.324326 6.768385 5.071943 5.023388 5.548261 5.990963 7.128075 5.873112 6.942132 6.346554 6.261155 7.861072 5.686773 5.348662 4.282893 6.469734 2.803619 7.916503 2.420093 2.419039 1.397192 1.396848 0.000000 2.708978 3.653520 6.685434 5.665846 3.177958 4.520971 3.488246 1.012986 4.038153 2.729837 3.870204 4.361979 2.101444 2.978355 5.174494 3.797592 5.620619 2.071269 2.577691 2.814798 3.837847 2.715342 4.876056 2.893604 3.491122 3.759562 4.233560 4.349181 0.000000 2.442738 4.161075 4.574156 2.682731 4.770221 7.807771 2.160940 3.325236 7.352926 1.087480 3.446194 3.056287 2.278106 2.956528 4.375692 4.591220 3.318431 4.441133 5.625340 6.039658 6.901562 5.555580 7.639091 4.804065 6.313738 4.933243 6.407301 5.771218 3.571733 0.000000 3.664896 2.970979 2.505408 3.245171 6.460495 8.958165 2.078015 4.927946 8.714857 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568133 2.177005 6.074615 7.113337 7.621555 8.082075 7.425733 8.554998 7.381477 7.736784 7.650252 7.989286 7.948561 4.878901 4.024764 0.000000 3.850384 3.087931 6.180971 4.746268 2.436234 6.206812 2.763913 2.064012 6.164479 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234068 5.023220 2.564153 4.019635 4.952566 5.059563 5.106416 5.476297 4.655579 6.202690 5.440646 6.807149 6.475371 2.945741 2.511766 4.744191 0.000000 3.010241 6.055932 4.250997 4.477281 8.167943 9.313497 4.533036 5.945055 8.499752 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958403 7.264463 7.761112 7.502673 8.922246 6.634877 9.941316 6.578369 6.298238 6.188313 5.886628 5.827612 5.268929 5.001358 4.040964 6.660081 0.000000 3.774482 5.659902 2.824193 3.861211 8.500934 10.185523 4.191199 6.458019 9.561691 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781948 8.507184 8.517957 9.616709 7.854017 10.436482 7.780056 7.699015 7.553848 7.466715 7.392141 5.984186 5.161350 3.016840 6.774014 1.774277 0.000000 2.938696 5.908080 2.982553 2.915145 8.082508 9.973105 3.897946 6.003203 9.234966 3.939041 2.181423 2.864346 5.371654 5.100159 1.091261 3.476098 2.611984 7.366655 8.144923 8.087519 9.391336 7.238180 10.320383 6.875811 7.196419 6.457788 6.793906 6.411874 5.570051 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179320 5.053665 7.203793 8.473474 3.778234 5.328536 8.064399 4.521229 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463838 7.038332 7.180077 7.919622 6.887117 8.596493 7.207092 6.762738 7.398440 6.963471 7.280099 4.836298 5.400484 2.499362 6.057358 3.005474 2.549832 3.757162 0.000000 2.964073 4.581534 5.223770 5.457531 6.692975 7.353379 4.060119 4.591696 6.731016 4.223502 2.183084 3.519104 4.713207 4.277445 2.784023 1.094014 4.756720 5.728252 6.036204 5.882079 6.990864 5.403983 7.913517 5.810948 5.102416 5.930186 5.235695 5.655444 3.835867 5.129470 3.645827 5.801254 2.537298 3.187614 3.766933 1.771938 0.000000 3.037183 2.849530 4.855290 5.030364 5.480071 6.822000 2.928039 3.658963 6.502682 3.465139 2.193253 2.753127 3.570381 2.769769 3.481866 1.092793 4.278681 4.720081 5.306788 5.579112 6.185963 5.471087 6.859288 5.846088 5.583450 6.293247 6.047113 6.387326 3.220820 4.506192 2.641259 4.609482 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044016 6.120373 11.121671 10.426428 4.005378 2.676883 7.758936 5.106588 3.978568 7.560035 8.683283 8.796371 6.121412 6.481255 10.118214 7.967541 10.213379 4.007659 3.337705 4.238830 2.131388 5.692589 1.094062 6.542040 6.479171 7.903458 7.851283 8.481092 5.395498 8.332802 8.791408 6.221408 10.207636 10.662006 10.715632 8.635025 8.011184 6.964378 0.000000 8.389601 6.832040 11.691119 10.674159 3.692466 2.750675 8.173348 5.268061 4.020997 7.741352 9.327390 9.377423 6.269345 6.966685 10.762791 8.863255 10.666523 3.947782 3.297254 4.235476 2.129223 5.667160 1.095091 6.252438 6.690388 7.643886 8.005598 8.424349 5.714330 8.329505 9.535272 6.120042 10.880724 11.420412 11.213468 9.650626 8.923566 7.901695 1.768414 0.000000 7.230860 5.131330 10.119852 9.225605 2.434501 3.313930 6.642237 4.084423 4.363127 6.407776 7.966497 7.850566 4.876129 5.365374 9.458035 7.524525 9.142277 2.860967 2.801678 4.118958 2.115801 5.449079 1.088696 5.950336 6.511804 7.319101 7.780866 8.134451 4.668837 7.058815 7.932926 4.747101 9.697535 10.037786 9.921041 8.251169 7.747020 6.511491 1.789067 1.774684 0.000000 4.417117 6.250749 8.723205 7.090007 3.844033 4.607543 5.662016 3.022422 3.833276 4.362794 6.185416 6.667843 3.922153 5.392900 7.175147 6.508715 7.518696 3.066150 3.033818 2.723572 4.229554 2.160701 5.450132 1.085069 3.408167 2.151644 3.879257 3.401971 2.994375 4.520783 7.437242 4.052920 7.142223 8.174794 7.218753 7.597571 6.373253 6.135850 6.305476 5.798430 5.471131 0.000000 5.368593 7.189128 9.731064 8.946913 6.150661 3.998348 7.169390 4.773794 2.745390 6.372139 6.450416 7.592065 6.043776 6.775396 7.199557 5.904281 8.829200 4.956753 3.974885 2.693358 4.567793 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949177 7.074631 8.032443 6.786103 6.663750 8.020072 7.739424 6.812334 5.164678 5.662269 6.175986 6.600783 6.494546 4.301900 0.000000 4.324682 7.612868 8.581897 6.850085 6.093558 6.724048 6.311710 4.714862 5.644693 4.887413 6.198838 6.942019 5.228151 6.562261 6.691284 6.846304 7.442069 5.266356 5.314088 4.655316 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373687 4.750817 7.894974 5.513054 6.486985 7.780865 6.489036 7.909337 6.558517 6.868284 8.637672 8.240225 7.880300 2.471967 4.963366 0.000000 5.295448 8.406994 9.607090 8.760081 7.764650 6.329414 7.697370 5.996358 4.977019 6.746071 6.466400 7.837753 6.967987 7.744404 6.718739 6.278803 8.766705 6.556675 5.909131 4.644165 6.780488 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081216 7.226785 8.462454 7.752527 5.956508 7.619726 7.064135 7.162597 5.395509 6.454246 8.551797 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791726 8.592282 9.039691 7.753911 7.744671 7.399220 7.311103 5.974514 6.082192 6.093830 6.340029 7.528469 6.630297 7.652284 6.447159 6.739272 8.094509 6.678886 6.417581 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253612 6.201646 8.396130 7.230479 5.854400 7.491393 6.399196 7.704732 6.105136 7.015350 9.563237 9.499362 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7447;4.8217,1.3598,1.923;4.4507,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726362 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0616,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.537,-2.2284;3.348,2.6273,2.1966;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.254,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638647 5.243726 0.000000 3.597642 5.028259 2.267295 0.000000 5.388949 3.982739 8.327571 7.102754 0.000000 7.142249 6.804393 11.075422 10.126934 4.248997 0.000000 2.634602 2.377793 3.561927 2.762413 4.772612 7.734967 0.000000 3.199211 3.258696 6.742781 5.592442 2.275910 4.577168 3.290582 0.000000 6.431033 6.948472 10.674017 9.661678 4.625239 1.404520 7.481195 4.340924 0.000000 1.851564 3.293842 4.473808 3.037353 4.290469 7.110014 1.460854 2.571362 6.691824 0.000000 1.897130 3.940026 3.309003 3.276947 6.362402 8.193766 2.419780 4.298643 7.631877 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.131001 8.697579 1.458099 4.434685 8.336697 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405988 2.781077 5.944650 2.111065 1.433586 5.772227 1.561894 3.779813 3.463975 0.000000 3.304528 1.214221 4.758655 4.116506 3.715157 6.739995 1.382108 2.569830 6.688955 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177054 3.505778 7.818466 9.449818 3.735911 5.692531 8.750973 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357389 4.709823 6.351994 7.606890 3.191688 4.352909 7.128443 3.663746 1.537148 2.560012 4.179797 3.469868 2.515956 0.000000 3.602786 4.516614 1.256072 1.258200 7.229203 10.062042 2.501803 5.631324 9.645187 3.259795 2.630318 1.563573 4.501082 3.815831 2.882144 3.898999 0.000000 4.544175 3.891552 7.984826 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627491 5.682832 2.443543 3.495056 7.041082 5.535110 6.880627 0.000000 5.252069 5.022020 9.098607 8.000448 2.379785 2.218736 5.666356 2.420078 2.275991 4.966743 6.403789 6.744857 3.769561 4.738045 7.733186 6.091386 8.022444 1.486745 0.000000 5.220728 5.959459 9.487288 8.381730 3.720823 2.171061 6.267820 3.112667 1.317485 5.405240 6.519615 7.166640 4.535731 5.556003 7.670853 6.184224 8.420211 2.675332 1.440424 0.000000 6.543695 5.723897 10.210002 9.227134 2.964079 1.344400 6.762614 3.643949 2.248747 6.214949 7.546437 7.840247 4.903177 5.682841 8.908086 7.057880 9.179957 2.525234 1.374048 2.216952 0.000000 4.469153 6.311527 9.013506 7.817068 4.538432 3.579911 6.077766 3.295539 2.404764 5.024873 5.970051 6.819931 4.573598 5.682765 6.915023 5.832708 7.938920 3.398000 2.650950 1.480003 3.675092 0.000000 7.552808 5.876727 10.772842 9.878511 3.135404 2.412267 7.300117 4.473482 3.634803 6.958477 8.373315 8.444182 5.492171 6.066791 9.817865 7.837894 9.786674 3.235514 2.631024 3.696266 1.486243 5.137488 0.000000 4.131778 6.451554 8.673364 7.189797 4.522814 4.597104 5.801265 3.273793 3.562717 4.528583 5.889677 6.618234 4.281286 5.612048 6.763171 6.112937 7.522813 3.532608 3.253399 2.508115 4.449106 1.404131 5.814319 0.000000 4.733818 6.992742 9.268102 8.283512 5.790963 4.267863 6.685657 4.300941 2.945820 5.724518 6.058865 7.168464 5.509289 6.412563 6.787589 5.769313 8.296368 4.593950 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081802 7.234609 8.599116 7.063109 5.752780 5.886602 6.173285 4.258705 4.729149 4.826861 5.902900 6.780896 5.011703 6.280257 6.482462 6.322123 7.485408 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685863 7.717207 9.193778 8.168426 6.792046 5.634491 7.006101 5.087365 4.285789 5.958335 6.067703 7.314283 6.089842 7.000489 6.504162 5.987534 8.257419 5.607043 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369363 7.829833 8.863296 7.574266 6.778520 6.324325 6.768405 5.071958 5.023386 5.548285 5.990973 7.128091 5.873132 6.942145 6.346563 6.261156 7.861095 5.686780 5.348664 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708990 3.653511 6.685443 5.665856 3.177958 4.520974 3.488251 1.012986 4.038158 2.729846 3.870215 4.361987 2.101444 2.978352 5.174507 3.797603 5.620629 2.071269 2.577692 2.814805 3.837847 2.715355 4.876055 2.893597 3.491153 3.759562 4.233591 4.349198 0.000000 2.442739 4.161077 4.574155 2.682730 4.770205 7.807769 2.160940 3.325236 7.352930 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318430 4.441125 5.625336 6.039661 6.901556 5.555592 7.639080 4.804054 6.313777 4.933243 6.407348 5.771249 3.571742 0.000000 3.664896 2.970978 2.505408 3.245171 6.460510 8.958189 2.078015 4.927951 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074628 7.113355 7.621573 8.082097 7.425748 8.555022 7.381460 7.736828 7.650234 7.989328 7.948573 4.878906 4.024763 0.000000 3.850384 3.087931 6.180967 4.746263 2.436222 6.206805 2.763910 2.064011 6.164478 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023216 2.564145 4.019630 4.952568 5.059552 5.106428 5.476280 4.655580 6.202718 5.440658 6.807183 6.475399 2.945743 2.511765 4.744188 0.000000 3.010241 6.055930 4.250995 4.477281 8.167955 9.313535 4.533036 5.945065 8.499788 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264476 7.761135 7.502699 8.922277 6.634896 9.941348 6.578347 6.298294 6.188281 5.886680 5.827616 5.268944 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824189 3.861209 8.500947 10.185559 4.191199 6.458027 9.561725 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781963 8.507206 8.517982 9.616739 7.854036 10.436514 7.780034 7.699070 7.553819 7.466765 7.392149 5.984198 5.161347 3.016841 6.774011 1.774277 0.000000 2.938696 5.908078 2.982552 2.915145 8.082508 9.973129 3.897945 6.003209 9.234992 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366660 8.144936 8.087537 9.391354 7.238197 10.320401 6.875788 7.196473 6.457762 6.793963 6.411890 5.570063 4.089039 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128436 4.179317 5.053664 7.203823 8.473521 3.778236 5.328549 8.064439 4.521231 2.167101 2.858638 5.048273 4.087726 2.729771 1.096631 4.038302 6.463864 7.038366 7.180108 7.919666 6.887137 8.596543 7.207075 6.762785 7.398414 6.963507 7.280098 4.836308 5.400485 2.499363 6.057361 3.005473 2.549831 3.757162 0.000000 2.964073 4.581532 5.223768 5.457532 6.693002 7.353427 4.060120 4.591709 6.731058 4.223503 2.183084 3.519104 4.713210 4.277445 2.784023 1.094014 4.756720 5.728277 6.036238 5.882111 6.990908 5.404003 7.913565 5.810930 5.102465 5.930156 5.235730 5.655438 3.835878 5.129471 3.645827 5.801257 2.537299 3.187615 3.766934 1.771938 0.000000 3.037183 2.849528 4.855287 5.030364 5.480104 6.822042 2.928041 3.658977 6.502717 3.465142 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720109 5.306821 5.579141 6.186004 5.471105 6.859334 5.846075 5.583493 6.293227 6.047145 6.387328 3.220828 4.506194 2.641257 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044032 6.120390 11.121695 10.426434 4.005378 2.676883 7.758948 5.106586 3.978567 7.560038 8.683317 8.796395 6.121408 6.481266 10.118252 7.967593 10.213396 4.007658 3.337705 4.238831 2.131388 5.692590 1.094062 6.542039 6.479174 7.903458 7.851286 8.481094 5.395496 8.332796 8.791439 6.221392 10.207679 10.662050 10.715660 8.635085 8.011241 6.964431 0.000000 8.389607 6.832058 11.691129 10.674151 3.692460 2.750675 8.173352 5.268058 4.020997 7.741346 9.327412 9.377437 6.269339 6.966693 10.762814 8.863296 10.666527 3.947779 3.297253 4.235476 2.129223 5.667160 1.095091 6.252439 6.690386 7.643888 8.005596 8.424349 5.714329 8.329489 9.535293 6.120024 10.880752 11.420440 11.213479 9.650673 8.923611 7.901738 1.768414 0.000000 7.230867 5.131350 10.119863 9.225599 2.434500 3.313930 6.642241 4.084419 4.363127 6.407772 7.966519 7.850580 4.876123 5.365382 9.458057 7.524565 9.142283 2.860966 2.801679 4.118960 2.115801 5.449081 1.088696 5.950335 6.511811 7.319101 7.780872 8.134455 4.668833 7.058801 7.932947 4.747081 9.697562 10.037813 9.921054 8.251215 7.747062 6.511534 1.789067 1.774684 0.000000 4.417070 6.250721 8.723159 7.089962 3.844014 4.607551 5.661976 3.022396 3.833287 4.362752 6.185372 6.667800 3.922123 5.392868 7.175100 6.508680 7.518651 3.066130 3.033811 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994350 4.520740 7.437202 4.052901 7.142178 8.174748 7.218703 7.597537 6.373220 6.135822 6.305473 5.798434 5.471125 0.000000 5.368657 7.189164 9.731135 8.946978 6.150677 3.998339 7.169445 4.773826 2.745375 6.372190 6.450490 7.592131 6.043814 6.775439 7.199638 5.904356 8.829268 4.956772 3.974893 2.693357 4.567794 2.154076 5.980818 3.404154 1.084873 3.877859 2.156806 3.404426 3.949216 7.074680 8.032508 6.786135 6.663835 8.020155 7.739502 6.812411 5.164759 5.662336 6.175991 6.600780 6.494555 4.301900 0.000000 4.324633 7.612844 8.581851 6.850050 6.093550 6.724052 6.311680 4.714853 5.644699 4.887386 6.198787 6.941977 5.228139 6.562238 6.691223 6.846256 7.442028 5.266348 5.314084 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373677 4.750795 7.894933 5.513058 6.486921 7.780805 6.488976 7.909287 6.558465 6.868246 8.637671 8.240227 7.880298 2.471967 4.963365 0.000000 5.295515 8.407026 9.607165 8.760159 7.764666 6.329406 7.697428 5.996391 4.977009 6.746129 6.466469 7.837818 6.968029 7.744445 6.718819 6.278859 8.766780 6.556693 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081254 7.226847 8.462515 7.752568 5.956589 7.619804 7.064219 7.162653 5.395564 6.454293 8.551802 8.830819 8.630209 4.964877 2.481110 4.302582 0.000000 4.791742 8.592288 9.039710 7.753945 7.744677 7.399219 7.311123 5.974530 6.082190 6.093856 6.340036 7.528484 6.630319 7.652297 6.447164 6.739266 8.094533 6.678894 6.417583 5.368536 7.553696 3.889326 8.996673 3.403321 3.402761 2.156327 2.156504 1.085707 5.253629 6.201681 8.396140 7.230510 5.854398 7.491395 6.399210 7.704724 6.105122 7.015346 9.563239 9.499362 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0032;4.0138,1.7073,1.2723;2.3194,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638646 5.243725 0.000000 3.597638 5.028258 2.267295 0.000000 5.388950 3.982713 8.327567 7.102764 0.000000 7.142233 6.804380 11.075402 10.126927 4.249000 0.000000 2.634602 2.377793 3.561927 2.762414 4.772607 7.734956 0.000000 3.199207 3.258695 6.742776 5.592440 2.275910 4.577167 3.290578 0.000000 6.431017 6.948462 10.673997 9.661667 4.625241 1.404520 7.481182 4.340920 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110010 1.460853 2.571360 6.691817 0.000000 1.897130 3.940027 3.309004 3.276946 6.362390 8.193736 2.419779 4.298634 7.631849 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130992 8.697558 1.458099 4.434680 8.336676 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715143 6.739985 1.382108 2.569828 6.688946 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177055 3.505778 7.818457 9.449785 3.735911 5.692523 8.750941 3.948463 1.533089 2.600640 5.193117 4.756979 0.000000 2.806444 3.733981 4.357391 4.709822 6.351967 7.606845 3.191686 4.352896 7.128403 3.663744 1.537148 2.560012 4.179792 3.469867 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062026 2.501803 5.631320 9.645170 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891537 7.984820 6.810817 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627477 5.682822 2.443544 3.495047 7.041071 5.535085 6.880624 0.000000 5.252061 5.022007 9.098595 8.000445 2.379786 2.218736 5.666348 2.420077 2.275991 4.966742 6.403769 6.744843 3.769561 4.738036 7.733166 6.091354 8.022435 1.486745 0.000000 5.220715 5.959449 9.487272 8.381721 3.720824 2.171061 6.267809 3.112662 1.317485 5.405233 6.519592 7.166624 4.535727 5.555994 7.670830 6.184192 8.420197 2.675330 1.440424 0.000000 6.543684 5.723882 10.209987 9.227131 2.964081 1.344400 6.762605 3.643950 2.248747 6.214948 7.546412 7.840230 4.903179 5.682832 8.908060 7.057839 9.179946 2.525236 1.374048 2.216952 0.000000 4.469139 6.311519 9.013490 7.817054 4.538431 3.579912 6.077752 3.295529 2.404765 5.024861 5.970032 6.819915 4.573588 5.682755 6.915003 5.832685 7.938904 3.397996 2.650950 1.480003 3.675092 0.000000 7.552798 5.876708 10.772827 9.878512 3.135407 2.412267 7.300109 4.473485 3.634803 6.958479 8.373289 8.444164 5.492176 6.066782 9.817837 7.837850 9.786664 3.235516 2.631024 3.696266 1.486243 5.137488 0.000000 4.131799 6.451566 8.673382 7.189814 4.522822 4.597101 5.801279 3.273800 3.562712 4.528598 5.889695 6.618251 4.281294 5.612061 6.763192 6.112951 7.522831 3.532615 3.253403 2.508115 4.449106 1.404131 5.814320 0.000000 4.733771 6.992715 9.268052 8.283464 5.790952 4.267869 6.685616 4.300915 2.945829 5.724479 6.058812 7.168416 5.509259 6.412531 6.787533 5.769260 8.296319 4.593936 3.789042 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081822 7.234619 8.599134 7.063119 5.752785 5.886600 6.173296 4.258704 4.729145 4.826869 5.902922 6.780912 5.011704 6.280266 6.482489 6.322145 7.485423 4.779627 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685814 7.717183 9.193726 8.168372 6.792035 5.634496 7.006058 5.087338 4.285796 5.958292 6.067654 7.314235 6.089809 7.000458 6.504107 5.987491 8.257366 5.607030 5.009205 3.777657 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369346 7.829826 8.863278 7.574239 6.778515 6.324326 6.768386 5.071943 5.023388 5.548263 5.990961 7.128074 5.873113 6.942132 6.346552 6.261151 7.861073 5.686774 5.348662 4.282893 6.469734 2.803619 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708978 3.653519 6.685434 5.665846 3.177959 4.520971 3.488246 1.012987 4.038153 2.729838 3.870203 4.361979 2.101444 2.978355 5.174493 3.797591 5.620619 2.071269 2.577691 2.814798 3.837847 2.715342 4.876057 2.893603 3.491121 3.759561 4.233559 4.349180 0.000000 2.442738 4.161076 4.574156 2.682731 4.770221 7.807772 2.160940 3.325236 7.352928 1.087480 3.446194 3.056288 2.278106 2.956528 4.375692 4.591221 3.318432 4.441133 5.625341 6.039660 6.901563 5.555582 7.639091 4.804068 6.313740 4.933247 6.407304 5.771222 3.571734 0.000000 3.664896 2.970979 2.505408 3.245171 6.460495 8.958163 2.078015 4.927945 8.714855 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568133 2.177005 6.074614 7.113336 7.621553 8.082074 7.425731 8.554997 7.381476 7.736782 7.650251 7.989283 7.948560 4.878901 4.024764 0.000000 3.850384 3.087932 6.180971 4.746268 2.436234 6.206813 2.763913 2.064012 6.164480 2.234019 4.739846 4.208508 1.091820 2.223539 6.100999 5.234067 5.023221 2.564153 4.019635 4.952566 5.059563 5.106418 5.476296 4.655581 6.202691 5.440649 6.807151 6.475374 2.945742 2.511766 4.744190 0.000000 3.010241 6.055932 4.250997 4.477281 8.167943 9.313497 4.533036 5.945055 8.499751 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958402 7.264462 7.761112 7.502672 8.922246 6.634875 9.941316 6.578367 6.298236 6.188310 5.886625 5.827609 5.268928 5.001359 4.040964 6.660081 0.000000 3.774482 5.659901 2.824193 3.861211 8.500934 10.185522 4.191199 6.458018 9.561690 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781948 8.507183 8.517956 9.616708 7.854016 10.436481 7.780054 7.699013 7.553846 7.466712 7.392139 5.984186 5.161350 3.016840 6.774014 1.774277 0.000000 2.938696 5.908079 2.982552 2.915145 8.082508 9.973105 3.897946 6.003203 9.234967 3.939042 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366655 8.144923 8.087519 9.391336 7.238180 10.320383 6.875811 7.196419 6.457788 6.793906 6.411874 5.570050 4.089043 3.599503 6.159135 1.775809 1.770824 0.000000 3.789868 4.128435 4.179320 5.053665 7.203792 8.473471 3.778234 5.328535 8.064396 4.521229 2.167101 2.858638 5.048268 4.087724 2.729771 1.096631 4.038303 6.463837 7.038330 7.180074 7.919620 6.887114 8.596493 7.207089 6.762733 7.398436 6.963465 7.280094 4.836297 5.400484 2.499362 6.057357 3.005474 2.549831 3.757162 0.000000 2.964073 4.581533 5.223770 5.457531 6.692974 7.353377 4.060119 4.591695 6.731014 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728251 6.036202 5.882076 6.990863 5.403979 7.913517 5.810944 5.102411 5.930181 5.235689 5.655438 3.835865 5.129470 3.645827 5.801253 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849529 4.855290 5.030363 5.480070 6.821998 2.928039 3.658962 6.502679 3.465139 2.193253 2.753127 3.570380 2.769768 3.481866 1.092793 4.278680 4.720080 5.306786 5.579109 6.185961 5.471083 6.859287 5.846085 5.583446 6.293243 6.047108 6.387322 3.220819 4.506192 2.641258 4.609482 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044016 6.120370 11.121670 10.426427 4.005377 2.676884 7.758935 5.106588 3.978568 7.560035 8.683282 8.796370 6.121411 6.481254 10.118214 7.967540 10.213378 4.007658 3.337704 4.238830 2.131388 5.692589 1.094062 6.542041 6.479171 7.903459 7.851283 8.481093 5.395498 8.332802 8.791407 6.221407 10.207636 10.662005 10.715632 8.635024 8.011184 6.964377 0.000000 8.389602 6.832040 11.691119 10.674159 3.692466 2.750675 8.173348 5.268061 4.020997 7.741352 9.327389 9.377423 6.269346 6.966685 10.762791 8.863254 10.666523 3.947783 3.297254 4.235476 2.129223 5.667161 1.095091 6.252438 6.690388 7.643887 8.005598 8.424349 5.714331 8.329506 9.535271 6.120042 10.880724 11.420412 11.213468 9.650625 8.923565 7.901694 1.768414 0.000000 7.230860 5.131330 10.119851 9.225604 2.434500 3.313929 6.642236 4.084424 4.363127 6.407776 7.966497 7.850566 4.876129 5.365373 9.458035 7.524525 9.142277 2.860967 2.801678 4.118958 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668837 7.058815 7.932925 4.747100 9.697535 10.037785 9.921041 8.251169 7.747019 6.511491 1.789067 1.774684 0.000000 4.417117 6.250749 8.723206 7.090010 3.844035 4.607543 5.662017 3.022422 3.833276 4.362795 6.185415 6.667843 3.922155 5.392901 7.175146 6.508713 7.518697 3.066151 3.033819 2.723572 4.229554 2.160701 5.450133 1.085069 3.408167 2.151644 3.879257 3.401971 2.994374 4.520786 7.437242 4.052923 7.142221 8.174793 7.218753 7.597569 6.373250 6.135848 6.305476 5.798431 5.471132 0.000000 5.368593 7.189125 9.731062 8.946913 6.150661 3.998348 7.169389 4.773794 2.745390 6.372140 6.450414 7.592063 6.043776 6.775394 7.199555 5.904276 8.829199 4.956753 3.974885 2.693358 4.567793 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949177 7.074633 8.032440 6.786103 6.663748 8.020069 7.739424 6.812329 5.164673 5.662264 6.175986 6.600783 6.494545 4.301900 0.000000 4.324680 7.612868 8.581898 6.850088 6.093560 6.724048 6.311712 4.714862 5.644693 4.887415 6.198836 6.942019 5.228153 6.562262 6.691282 6.846301 7.442071 5.266357 5.314088 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373686 4.750821 7.894974 5.513058 6.486982 7.780863 6.489036 7.909334 6.558512 6.868282 8.637672 8.240226 7.880301 2.471967 4.963366 0.000000 5.295448 8.406991 9.607088 8.760082 7.764650 6.329414 7.697370 5.996358 4.977019 6.746072 6.466398 7.837751 6.967987 7.744402 6.718737 6.278797 8.766704 6.556675 5.909131 4.644165 6.780487 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081216 7.226788 8.462451 7.752528 5.956505 7.619723 7.064135 7.162591 5.395503 6.454241 8.551797 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791726 8.592281 9.039691 7.753913 7.744672 7.399221 7.311104 5.974514 6.082192 6.093832 6.340027 7.528468 6.630298 7.652284 6.447156 6.739268 8.094509 6.678887 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253611 6.201650 8.396129 7.230482 5.854397 7.491390 6.399196 7.704727 6.105130 7.015346 9.563237 9.499362 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2326,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5725,1.7446;4.8217,1.3598,1.923;4.4507,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.1891,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726362 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.537,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.254,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638647 5.243726 0.000000 3.597642 5.028259 2.267295 0.000000 5.388949 3.982738 8.327570 7.102755 0.000000 7.142247 6.804392 11.075421 10.126934 4.248998 0.000000 2.634602 2.377793 3.561927 2.762413 4.772612 7.734967 0.000000 3.199211 3.258696 6.742781 5.592442 2.275910 4.577168 3.290581 0.000000 6.431032 6.948472 10.674017 9.661678 4.625240 1.404520 7.481194 4.340924 0.000000 1.851564 3.293842 4.473808 3.037354 4.290470 7.110014 1.460854 2.571361 6.691824 0.000000 1.897130 3.940026 3.309004 3.276947 6.362402 8.193764 2.419780 4.298643 7.631876 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.131000 8.697577 1.458099 4.434685 8.336696 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781077 5.944650 2.111065 1.433586 5.772227 1.561893 3.779813 3.463976 0.000000 3.304528 1.214221 4.758655 4.116506 3.715156 6.739994 1.382108 2.569830 6.688955 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177054 3.505777 7.818465 9.449815 3.735911 5.692530 8.750971 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357389 4.709823 6.351993 7.606887 3.191688 4.352909 7.128441 3.663746 1.537148 2.560012 4.179797 3.469868 2.515956 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062041 2.501803 5.631324 9.645187 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544175 3.891551 7.984826 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627490 5.682831 2.443543 3.495056 7.041082 5.535109 6.880627 0.000000 5.252069 5.022019 9.098607 8.000448 2.379785 2.218736 5.666356 2.420078 2.275991 4.966743 6.403788 6.744857 3.769562 4.738044 7.733184 6.091385 8.022444 1.486745 0.000000 5.220727 5.959458 9.487288 8.381730 3.720824 2.171061 6.267820 3.112667 1.317485 5.405239 6.519614 7.166640 4.535731 5.556003 7.670852 6.184222 8.420210 2.675332 1.440424 0.000000 6.543694 5.723896 10.210001 9.227133 2.964079 1.344400 6.762613 3.643949 2.248747 6.214949 7.546435 7.840246 4.903177 5.682840 8.908085 7.057877 9.179956 2.525234 1.374048 2.216952 0.000000 4.469153 6.311527 9.013506 7.817068 4.538432 3.579911 6.077765 3.295539 2.404764 5.024873 5.970050 6.819931 4.573598 5.682765 6.915022 5.832707 7.938920 3.398000 2.650950 1.480003 3.675092 0.000000 7.552807 5.876725 10.772840 9.878511 3.135405 2.412267 7.300116 4.473482 3.634803 6.958477 8.373313 8.444180 5.492171 6.066790 9.817863 7.837891 9.786673 3.235514 2.631024 3.696266 1.486243 5.137488 0.000000 4.131779 6.451555 8.673365 7.189798 4.522814 4.597104 5.801266 3.273794 3.562717 4.528584 5.889678 6.618235 4.281286 5.612049 6.763172 6.112938 7.522815 3.532608 3.253399 2.508116 4.449106 1.404131 5.814319 0.000000 4.733816 6.992741 9.268101 8.283509 5.790963 4.267864 6.685655 4.300940 2.945821 5.724516 6.058863 7.168462 5.509288 6.412562 6.787587 5.769311 8.296367 4.593949 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081803 7.234610 8.599117 7.063109 5.752780 5.886602 6.173286 4.258704 4.729149 4.826862 5.902901 6.780897 5.011703 6.280257 6.482464 6.322125 7.485409 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685861 7.717207 9.193777 8.168424 6.792045 5.634491 7.006099 5.087364 4.285789 5.958333 6.067701 7.314281 6.089840 7.000488 6.504160 5.987533 8.257417 5.607043 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369363 7.829834 8.863297 7.574265 6.778519 6.324325 6.768404 5.071957 5.023387 5.548284 5.990973 7.128091 5.873132 6.942145 6.346563 6.261157 7.861094 5.686780 5.348664 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708989 3.653512 6.685443 5.665856 3.177958 4.520973 3.488251 1.012986 4.038158 2.729845 3.870214 4.361987 2.101444 2.978352 5.174506 3.797603 5.620628 2.071269 2.577692 2.814804 3.837847 2.715355 4.876054 2.893598 3.491152 3.759562 4.233589 4.349198 0.000000 2.442739 4.161077 4.574155 2.682731 4.770206 7.807769 2.160940 3.325236 7.352930 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441125 5.625336 6.039661 6.901556 5.555592 7.639081 4.804054 6.313775 4.933243 6.407346 5.771247 3.571742 0.000000 3.664896 2.970978 2.505408 3.245171 6.460509 8.958187 2.078015 4.927951 8.714878 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074627 7.113353 7.621572 8.082095 7.425747 8.555020 7.381461 7.736827 7.650235 7.989326 7.948573 4.878906 4.024764 0.000000 3.850384 3.087931 6.180967 4.746264 2.436222 6.206805 2.763910 2.064011 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023217 2.564146 4.019630 4.952568 5.059553 5.106428 5.476281 4.655580 6.202717 5.440657 6.807182 6.475397 2.945743 2.511765 4.744188 0.000000 3.010241 6.055930 4.250996 4.477281 8.167954 9.313532 4.533036 5.945064 8.499786 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264476 7.761133 7.502698 8.922275 6.634895 9.941346 6.578348 6.298292 6.188283 5.886678 5.827617 5.268943 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824190 3.861209 8.500946 10.185557 4.191199 6.458027 9.561723 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781962 8.507205 8.517981 9.616737 7.854035 10.436512 7.780036 7.699067 7.553821 7.466764 7.392149 5.984198 5.161347 3.016841 6.774012 1.774277 0.000000 2.938696 5.908078 2.982553 2.915145 8.082508 9.973128 3.897945 6.003208 9.234990 3.939039 2.181423 2.864345 5.371652 5.100158 1.091261 3.476098 2.611984 7.366660 8.144935 8.087536 9.391352 7.238196 10.320399 6.875790 7.196470 6.457763 6.793960 6.411889 5.570063 4.089039 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128436 4.179317 5.053664 7.203822 8.473518 3.778236 5.328548 8.064437 4.521231 2.167101 2.858638 5.048273 4.087726 2.729771 1.096631 4.038302 6.463863 7.038364 7.180107 7.919663 6.887136 8.596540 7.207077 6.762784 7.398416 6.963507 7.280099 4.836308 5.400485 2.499362 6.057361 3.005474 2.549831 3.757162 0.000000 2.964073 4.581532 5.223768 5.457532 6.693001 7.353425 4.060120 4.591709 6.731056 4.223504 2.183084 3.519104 4.713211 4.277445 2.784023 1.094014 4.756720 5.728276 6.036236 5.882110 6.990906 5.404002 7.913562 5.810932 5.102464 5.930158 5.235730 5.655439 3.835878 5.129471 3.645827 5.801257 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849528 4.855288 5.030364 5.480102 6.822039 2.928041 3.658976 6.502715 3.465142 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720108 5.306819 5.579140 6.186001 5.471105 6.859331 5.846076 5.583492 6.293228 6.047144 6.387329 3.220828 4.506195 2.641257 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044031 6.120389 11.121693 10.426434 4.005378 2.676883 7.758947 5.106586 3.978567 7.560038 8.683315 8.796393 6.121409 6.481265 10.118249 7.967590 10.213395 4.007658 3.337705 4.238831 2.131388 5.692590 1.094062 6.542040 6.479174 7.903458 7.851286 8.481094 5.395497 8.332797 8.791437 6.221393 10.207677 10.662047 10.715658 8.635082 8.011238 6.964428 0.000000 8.389606 6.832056 11.691127 10.674151 3.692460 2.750676 8.173351 5.268057 4.020997 7.741346 9.327410 9.377435 6.269339 6.966692 10.762812 8.863293 10.666526 3.947779 3.297253 4.235476 2.129223 5.667160 1.095091 6.252439 6.690387 7.643888 8.005596 8.424349 5.714328 8.329489 9.535291 6.120025 10.880750 11.420438 11.213478 9.650670 8.923608 7.901735 1.768414 0.000000 7.230866 5.131347 10.119861 9.225599 2.434500 3.313930 6.642240 4.084419 4.363127 6.407772 7.966517 7.850579 4.876123 5.365381 9.458055 7.524562 9.142282 2.860966 2.801679 4.118960 2.115801 5.449081 1.088696 5.950335 6.511810 7.319101 7.780872 8.134455 4.668833 7.058802 7.932945 4.747083 9.697559 10.037811 9.921052 8.251211 7.747059 6.511531 1.789067 1.774684 0.000000 4.417072 6.250722 8.723162 7.089964 3.844015 4.607551 5.661978 3.022397 3.833286 4.362754 6.185375 6.667802 3.922124 5.392869 7.175103 6.508682 7.518653 3.066131 3.033812 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994351 4.520742 7.437204 4.052902 7.142181 8.174750 7.218705 7.597539 6.373222 6.135823 6.305474 5.798434 5.471126 0.000000 5.368654 7.189164 9.731133 8.946975 6.150677 3.998339 7.169443 4.773825 2.745375 6.372188 6.450487 7.592128 6.043812 6.775437 7.199635 5.904354 8.829266 4.956771 3.974893 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949214 7.074678 8.032506 6.786134 6.663831 8.020151 7.739499 6.812408 5.164756 5.662334 6.175991 6.600780 6.494554 4.301900 0.000000 4.324636 7.612845 8.581854 6.850051 6.093550 6.724052 6.311682 4.714853 5.644699 4.887387 6.198789 6.941979 5.228140 6.562239 6.691227 6.846259 7.442030 5.266348 5.314084 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373677 4.750795 7.894935 5.513057 6.486924 7.780808 6.488979 7.909290 6.558468 6.868248 8.637671 8.240227 7.880298 2.471967 4.963365 0.000000 5.295512 8.407026 9.607163 8.760155 7.764665 6.329407 7.697426 5.996389 4.977010 6.746126 6.466466 7.837816 6.968027 7.744444 6.718816 6.278858 8.766777 6.556692 5.909137 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403385 1.085622 2.157133 5.081252 7.226844 8.462513 7.752567 5.956586 7.619801 7.064215 7.162652 5.395563 6.454292 8.551801 8.830819 8.630208 4.964877 2.481110 4.302582 0.000000 4.791742 8.592288 9.039710 7.753943 7.744677 7.399219 7.311123 5.974529 6.082191 6.093855 6.340036 7.528484 6.630318 7.652297 6.447164 6.739268 8.094532 6.678894 6.417583 5.368536 7.553696 3.889326 8.996673 3.403321 3.402761 2.156327 2.156504 1.085707 5.253628 6.201679 8.396140 7.230508 5.854399 7.491396 6.399210 7.704726 6.105124 7.015347 9.563239 9.499362 9.193083 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638645 5.243726 0.000000 3.597638 5.028258 2.267295 0.000000 5.388950 3.982715 8.327567 7.102763 0.000000 7.142235 6.804382 11.075404 10.126927 4.249000 0.000000 2.634602 2.377793 3.561927 2.762413 4.772608 7.734957 0.000000 3.199207 3.258695 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431018 6.948462 10.673998 9.661667 4.625241 1.404520 7.481182 4.340920 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110010 1.460853 2.571360 6.691817 0.000000 1.897130 3.940027 3.309004 3.276946 6.362391 8.193739 2.419779 4.298635 7.631850 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697560 1.458099 4.434680 8.336677 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758655 4.116506 3.715144 6.739986 1.382108 2.569829 6.688946 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177055 3.505778 7.818458 9.449788 3.735911 5.692523 8.750943 3.948463 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733980 4.357391 4.709822 6.351969 7.606850 3.191686 4.352897 7.128406 3.663744 1.537148 2.560012 4.179792 3.469867 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631320 9.645171 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544172 3.891538 7.984820 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627478 5.682823 2.443544 3.495048 7.041072 5.535087 6.880624 0.000000 5.252062 5.022008 9.098596 8.000445 2.379786 2.218736 5.666349 2.420077 2.275991 4.966742 6.403771 6.744844 3.769561 4.738037 7.733168 6.091357 8.022436 1.486745 0.000000 5.220715 5.959449 9.487273 8.381721 3.720824 2.171061 6.267810 3.112662 1.317485 5.405233 6.519593 7.166624 4.535727 5.555994 7.670831 6.184193 8.420197 2.675330 1.440424 0.000000 6.543685 5.723884 10.209989 9.227131 2.964081 1.344400 6.762606 3.643950 2.248747 6.214948 7.546414 7.840232 4.903178 5.682833 8.908063 7.057843 9.179947 2.525235 1.374048 2.216952 0.000000 4.469139 6.311518 9.013490 7.817054 4.538431 3.579912 6.077752 3.295529 2.404765 5.024861 5.970032 6.819915 4.573588 5.682755 6.915003 5.832685 7.938904 3.397996 2.650950 1.480003 3.675091 0.000000 7.552800 5.876712 10.772829 9.878513 3.135406 2.412267 7.300111 4.473485 3.634803 6.958480 8.373293 8.444167 5.492176 6.066784 9.817841 7.837855 9.786666 3.235516 2.631024 3.696266 1.486243 5.137487 0.000000 4.131796 6.451565 8.673380 7.189812 4.522823 4.597100 5.801278 3.273800 3.562712 4.528598 5.889693 6.618249 4.281294 5.612060 6.763189 6.112949 7.522829 3.532615 3.253402 2.508115 4.449106 1.404131 5.814320 0.000000 4.733773 6.992714 9.268053 8.283465 5.790952 4.267869 6.685617 4.300915 2.945829 5.724480 6.058813 7.168417 5.509260 6.412531 6.787535 5.769260 8.296320 4.593936 3.789042 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081819 7.234618 8.599131 7.063118 5.752785 5.886600 6.173295 4.258704 4.729145 4.826869 5.902919 6.780910 5.011704 6.280265 6.482485 6.322141 7.485421 4.779627 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685815 7.717181 9.193726 8.168374 6.792035 5.634496 7.006059 5.087339 4.285796 5.958294 6.067653 7.314235 6.089810 7.000457 6.504108 5.987490 8.257367 5.607030 5.009205 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369345 7.829825 8.863276 7.574239 6.778516 6.324326 6.768386 5.071943 5.023388 5.548263 5.990959 7.128073 5.873114 6.942131 6.346549 6.261147 7.861073 5.686774 5.348662 4.282893 6.469734 2.803619 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708979 3.653518 6.685435 5.665847 3.177958 4.520972 3.488246 1.012986 4.038153 2.729838 3.870204 4.361980 2.101444 2.978354 5.174494 3.797592 5.620620 2.071269 2.577691 2.814798 3.837847 2.715341 4.876058 2.893603 3.491122 3.759561 4.233559 4.349180 0.000000 2.442738 4.161076 4.574155 2.682731 4.770220 7.807772 2.160940 3.325236 7.352928 1.087480 3.446194 3.056287 2.278106 2.956528 4.375692 4.591220 3.318431 4.441133 5.625341 6.039660 6.901562 5.555583 7.639090 4.804068 6.313742 4.933247 6.407306 5.771224 3.571734 0.000000 3.664896 2.970979 2.505408 3.245171 6.460496 8.958166 2.078015 4.927946 8.714857 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568133 2.177005 6.074616 7.113338 7.621555 8.082077 7.425731 8.555001 7.381475 7.736782 7.650249 7.989283 7.948558 4.878901 4.024764 0.000000 3.850384 3.087931 6.180971 4.746268 2.436233 6.206812 2.763912 2.064012 6.164480 2.234019 4.739845 4.208508 1.091820 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952566 5.059562 5.106418 5.476295 4.655582 6.202692 5.440650 6.807152 6.475376 2.945742 2.511766 4.744190 0.000000 3.010241 6.055931 4.250996 4.477281 8.167944 9.313500 4.533036 5.945056 8.499754 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958402 7.264463 7.761114 7.502674 8.922250 6.634875 9.941320 6.578364 6.298237 6.188306 5.886625 5.827605 5.268930 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824192 3.861212 8.500935 10.185526 4.191199 6.458019 9.561692 4.711183 2.160433 2.832056 5.879589 5.183866 1.094032 2.786639 2.970081 7.781949 8.507185 8.517957 9.616712 7.854015 10.436486 7.780052 7.699014 7.553842 7.466712 7.392136 5.984187 5.161350 3.016840 6.774013 1.774277 0.000000 2.938696 5.908079 2.982552 2.915146 8.082508 9.973108 3.897946 6.003204 9.234968 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611984 7.366656 8.144924 8.087520 9.391338 7.238180 10.320386 6.875809 7.196421 6.457785 6.793907 6.411873 5.570052 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179320 5.053665 7.203795 8.473476 3.778235 5.328536 8.064399 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463839 7.038333 7.180076 7.919625 6.887113 8.596499 7.207087 6.762733 7.398432 6.963464 7.280091 4.836298 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581533 5.223770 5.457531 6.692977 7.353382 4.060119 4.591696 6.731017 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728253 6.036206 5.882078 6.990868 5.403978 7.913523 5.810941 5.102411 5.930176 5.235687 5.655433 3.835866 5.129470 3.645827 5.801253 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849529 4.855290 5.030364 5.480073 6.822002 2.928039 3.658963 6.502682 3.465139 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278681 4.720082 5.306789 5.579111 6.185966 5.471083 6.859293 5.846083 5.583446 6.293240 6.047106 6.387319 3.220820 4.506192 2.641258 4.609482 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044020 6.120375 11.121675 10.426429 4.005377 2.676883 7.758938 5.106589 3.978568 7.560037 8.683288 8.796374 6.121412 6.481257 10.118220 7.967548 10.213382 4.007659 3.337705 4.238830 2.131388 5.692590 1.094062 6.542041 6.479171 7.903459 7.851283 8.481093 5.395500 8.332803 8.791413 6.221406 10.207642 10.662012 10.715637 8.635033 8.011192 6.964385 0.000000 8.389603 6.832043 11.691121 10.674158 3.692465 2.750675 8.173349 5.268061 4.020997 7.741352 9.327392 9.377425 6.269345 6.966686 10.762794 8.863259 10.666524 3.947782 3.297254 4.235476 2.129223 5.667160 1.095091 6.252438 6.690388 7.643886 8.005598 8.424349 5.714331 8.329504 9.535275 6.120040 10.880727 11.420415 11.213469 9.650631 8.923570 7.901699 1.768414 0.000000 7.230862 5.131333 10.119854 9.225604 2.434500 3.313929 6.642238 4.084424 4.363127 6.407777 7.966500 7.850569 4.876129 5.365375 9.458038 7.524531 9.142279 2.860967 2.801678 4.118958 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668838 7.058814 7.932929 4.747099 9.697539 10.037790 9.921043 8.251175 7.747025 6.511497 1.789067 1.774684 0.000000 4.417113 6.250749 8.723203 7.090007 3.844035 4.607543 5.662015 3.022421 3.833276 4.362793 6.185412 6.667841 3.922154 5.392900 7.175142 6.508710 7.518694 3.066151 3.033819 2.723572 4.229554 2.160701 5.450132 1.085069 3.408167 2.151644 3.879257 3.401971 2.994373 4.520784 7.437240 4.052924 7.142218 8.174789 7.218749 7.597567 6.373247 6.135847 6.305476 5.798430 5.471132 0.000000 5.368596 7.189124 9.731064 8.946916 6.150661 3.998348 7.169390 4.773794 2.745390 6.372142 6.450416 7.592065 6.043777 6.775394 7.199558 5.904278 8.829201 4.956753 3.974885 2.693358 4.567793 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949178 7.074635 8.032441 6.786104 6.663752 8.020072 7.739427 6.812330 5.164675 5.662266 6.175986 6.600783 6.494545 4.301900 0.000000 4.324676 7.612867 8.581894 6.850086 6.093560 6.724048 6.311710 4.714862 5.644693 4.887414 6.198831 6.942016 5.228153 6.562261 6.691276 6.846296 7.442067 5.266357 5.314088 4.655316 6.549654 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373685 4.750820 7.894971 5.513060 6.486975 7.780858 6.489030 7.909329 6.558507 6.868278 8.637672 8.240225 7.880301 2.471967 4.963366 0.000000 5.295450 8.406990 9.607090 8.760085 7.764651 6.329413 7.697371 5.996359 4.977019 6.746075 6.466398 7.837752 6.967988 7.744402 6.718738 6.278796 8.766706 6.556675 5.909131 4.644165 6.780487 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081216 7.226791 8.462451 7.752530 5.956506 7.619724 7.064137 7.162589 5.395501 6.454240 8.551797 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791725 8.592279 9.039689 7.753914 7.744673 7.399220 7.311104 5.974515 6.082192 6.093833 6.340024 7.528467 6.630299 7.652283 6.447153 6.739263 8.094509 6.678887 6.417582 5.368536 7.553695 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253611 6.201652 8.396127 7.230484 5.854392 7.491386 6.399194 7.704723 6.105125 7.015342 9.563237 9.499362 9.193079 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3598,1.923;4.4507,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.537,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.254,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309829 0.000000 4.638647 5.243726 0.000000 3.597642 5.028259 2.267295 0.000000 5.388949 3.982737 8.327570 7.102755 0.000000 7.142247 6.804393 11.075421 10.126933 4.248998 0.000000 2.634602 2.377793 3.561927 2.762413 4.772612 7.734966 0.000000 3.199211 3.258696 6.742780 5.592442 2.275910 4.577168 3.290581 0.000000 6.431031 6.948472 10.674016 9.661677 4.625240 1.404520 7.481194 4.340924 0.000000 1.851564 3.293842 4.473808 3.037353 4.290470 7.110013 1.460854 2.571361 6.691823 0.000000 1.897130 3.940026 3.309004 3.276947 6.362401 8.193763 2.419780 4.298642 7.631875 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.131000 8.697577 1.458099 4.434685 8.336695 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781077 5.944650 2.111065 1.433586 5.772227 1.561893 3.779813 3.463975 0.000000 3.304528 1.214221 4.758655 4.116506 3.715156 6.739994 1.382108 2.569830 6.688955 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177055 3.505777 7.818465 9.449815 3.735911 5.692530 8.750970 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357390 4.709823 6.351992 7.606886 3.191688 4.352909 7.128440 3.663746 1.537148 2.560012 4.179796 3.469868 2.515956 0.000000 3.602786 4.516614 1.256072 1.258200 7.229203 10.062041 2.501803 5.631323 9.645186 3.259795 2.630318 1.563573 4.501082 3.815831 2.882144 3.898999 0.000000 4.544175 3.891551 7.984826 6.810814 1.235257 3.643650 4.453909 1.363587 3.730521 3.818779 5.627490 5.682831 2.443543 3.495056 7.041081 5.535108 6.880627 0.000000 5.252068 5.022019 9.098606 8.000447 2.379785 2.218736 5.666356 2.420078 2.275991 4.966743 6.403788 6.744856 3.769561 4.738044 7.733184 6.091384 8.022443 1.486745 0.000000 5.220726 5.959458 9.487287 8.381729 3.720823 2.171061 6.267819 3.112666 1.317485 5.405239 6.519613 7.166639 4.535731 5.556002 7.670852 6.184222 8.420209 2.675332 1.440424 0.000000 6.543693 5.723896 10.210001 9.227133 2.964079 1.344400 6.762613 3.643949 2.248747 6.214949 7.546435 7.840246 4.903177 5.682840 8.908084 7.057877 9.179956 2.525234 1.374048 2.216952 0.000000 4.469152 6.311526 9.013505 7.817066 4.538432 3.579911 6.077765 3.295538 2.404764 5.024871 5.970050 6.819930 4.573597 5.682764 6.915022 5.832707 7.938918 3.397999 2.650950 1.480003 3.675092 0.000000 7.552806 5.876726 10.772840 9.878511 3.135405 2.412267 7.300116 4.473482 3.634803 6.958478 8.373313 8.444180 5.492171 6.066791 9.817862 7.837890 9.786673 3.235514 2.631024 3.696266 1.486243 5.137488 0.000000 4.131780 6.451555 8.673366 7.189798 4.522814 4.597104 5.801266 3.273794 3.562717 4.528584 5.889679 6.618236 4.281286 5.612050 6.763173 6.112940 7.522815 3.532608 3.253399 2.508115 4.449106 1.404131 5.814319 0.000000 4.733813 6.992740 9.268098 8.283506 5.790962 4.267864 6.685653 4.300938 2.945821 5.724514 6.058860 7.168460 5.509286 6.412560 6.787585 5.769309 8.296364 4.593948 3.789047 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081804 7.234610 8.599117 7.063108 5.752780 5.886602 6.173286 4.258705 4.729149 4.826861 5.902902 6.780897 5.011702 6.280258 6.482465 6.322127 7.485409 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685858 7.717205 9.193774 8.168420 6.792044 5.634492 7.006097 5.087362 4.285790 5.958330 6.067699 7.314278 6.089838 7.000486 6.504157 5.987532 8.257414 5.607042 5.009209 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369362 7.829833 8.863295 7.574262 6.778519 6.324325 6.768403 5.071957 5.023387 5.548282 5.990973 7.128089 5.873130 6.942144 6.346563 6.261157 7.861092 5.686779 5.348664 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708989 3.653512 6.685442 5.665855 3.177958 4.520973 3.488250 1.012986 4.038158 2.729845 3.870214 4.361986 2.101444 2.978352 5.174506 3.797603 5.620628 2.071269 2.577692 2.814804 3.837847 2.715354 4.876054 2.893598 3.491151 3.759563 4.233588 4.349197 0.000000 2.442739 4.161077 4.574155 2.682730 4.770207 7.807769 2.160940 3.325236 7.352929 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318430 4.441125 5.625336 6.039661 6.901556 5.555590 7.639081 4.804054 6.313773 4.933242 6.407343 5.771245 3.571741 0.000000 3.664896 2.970978 2.505408 3.245171 6.460509 8.958187 2.078015 4.927951 8.714877 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074627 7.113353 7.621572 8.082095 7.425747 8.555020 7.381462 7.736825 7.650236 7.989324 7.948572 4.878906 4.024763 0.000000 3.850384 3.087931 6.180967 4.746264 2.436223 6.206805 2.763910 2.064011 6.164478 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023217 2.564146 4.019630 4.952567 5.059553 5.106427 5.476282 4.655580 6.202715 5.440656 6.807180 6.475396 2.945743 2.511765 4.744188 0.000000 3.010241 6.055931 4.250996 4.477280 8.167954 9.313531 4.533036 5.945064 8.499784 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264475 7.761133 7.502697 8.922275 6.634895 9.941345 6.578350 6.298289 6.188284 5.886675 5.827616 5.268942 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824190 3.861209 8.500946 10.185556 4.191199 6.458027 9.561722 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781962 8.507205 8.517980 9.616737 7.854035 10.436511 7.780037 7.699065 7.553822 7.466761 7.392148 5.984198 5.161347 3.016841 6.774012 1.774277 0.000000 2.938696 5.908078 2.982553 2.915144 8.082508 9.973127 3.897945 6.003208 9.234989 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366660 8.144934 8.087535 9.391352 7.238195 10.320399 6.875791 7.196468 6.457764 6.793957 6.411888 5.570062 4.089039 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128436 4.179317 5.053664 7.203821 8.473517 3.778236 5.328548 8.064436 4.521231 2.167101 2.858638 5.048273 4.087726 2.729771 1.096631 4.038302 6.463863 7.038363 7.180107 7.919662 6.887136 8.596539 7.207078 6.762782 7.398417 6.963506 7.280099 4.836308 5.400485 2.499362 6.057361 3.005474 2.549831 3.757162 0.000000 2.964073 4.581532 5.223769 5.457532 6.693000 7.353424 4.060120 4.591709 6.731056 4.223504 2.183084 3.519104 4.713211 4.277445 2.784023 1.094014 4.756720 5.728276 6.036236 5.882109 6.990905 5.404002 7.913561 5.810933 5.102462 5.930160 5.235729 5.655440 3.835878 5.129471 3.645827 5.801257 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849528 4.855288 5.030364 5.480102 6.822038 2.928041 3.658976 6.502715 3.465142 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720107 5.306819 5.579140 6.186001 5.471105 6.859330 5.846077 5.583490 6.293230 6.047143 6.387329 3.220828 4.506194 2.641257 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044031 6.120390 11.121694 10.426435 4.005379 2.676882 7.758948 5.106587 3.978567 7.560038 8.683315 8.796394 6.121410 6.481266 10.118249 7.967589 10.213396 4.007659 3.337705 4.238831 2.131388 5.692590 1.094062 6.542040 6.479174 7.903458 7.851286 8.481094 5.395497 8.332798 8.791438 6.221394 10.207676 10.662047 10.715658 8.635081 8.011237 6.964427 0.000000 8.389606 6.832056 11.691127 10.674151 3.692459 2.750676 8.173350 5.268057 4.020998 7.741346 9.327409 9.377435 6.269339 6.966691 10.762811 8.863292 10.666526 3.947779 3.297253 4.235476 2.129223 5.667160 1.095091 6.252439 6.690387 7.643887 8.005596 8.424348 5.714328 8.329490 9.535290 6.120025 10.880749 11.420437 11.213477 9.650669 8.923607 7.901734 1.768414 0.000000 7.230865 5.131347 10.119861 9.225600 2.434501 3.313930 6.642241 4.084420 4.363128 6.407772 7.966516 7.850578 4.876123 5.365381 9.458054 7.524561 9.142282 2.860966 2.801679 4.118960 2.115801 5.449081 1.088696 5.950335 6.511810 7.319101 7.780872 8.134455 4.668833 7.058803 7.932945 4.747084 9.697558 10.037810 9.921052 8.251210 7.747058 6.511529 1.789067 1.774683 0.000000 4.417075 6.250724 8.723164 7.089965 3.844016 4.607550 5.661980 3.022398 3.833286 4.362755 6.185377 6.667804 3.922126 5.392871 7.175105 6.508684 7.518655 3.066132 3.033812 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994353 4.520743 7.437206 4.052902 7.142183 8.174753 7.218707 7.597541 6.373224 6.135825 6.305474 5.798433 5.471126 0.000000 5.368650 7.189162 9.731129 8.946971 6.150676 3.998340 7.169440 4.773823 2.745376 6.372185 6.450484 7.592125 6.043810 6.775435 7.199631 5.904351 8.829262 4.956770 3.974893 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949212 7.074674 8.032503 6.786132 6.663827 8.020148 7.739495 6.812405 5.164753 5.662331 6.175991 6.600780 6.494554 4.301900 0.000000 4.324638 7.612846 8.581855 6.850052 6.093550 6.724052 6.311683 4.714853 5.644699 4.887388 6.198792 6.941981 5.228140 6.562240 6.691229 6.846261 7.442031 5.266349 5.314085 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373678 4.750796 7.894936 5.513057 6.486927 7.780811 6.488981 7.909293 6.558471 6.868250 8.637671 8.240226 7.880298 2.471967 4.963365 0.000000 5.295508 8.407024 9.607159 8.760150 7.764664 6.329407 7.697422 5.996387 4.977010 6.746123 6.466463 7.837812 6.968024 7.744442 6.718811 6.278855 8.766772 6.556691 5.909137 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081250 7.226840 8.462510 7.752564 5.956582 7.619797 7.064211 7.162650 5.395561 6.454290 8.551801 8.830820 8.630208 4.964877 2.481110 4.302582 0.000000 4.791741 8.592287 9.039708 7.753940 7.744676 7.399219 7.311121 5.974529 6.082191 6.093853 6.340035 7.528483 6.630316 7.652296 6.447164 6.739268 8.094530 6.678893 6.417583 5.368536 7.553696 3.889326 8.996673 3.403321 3.402761 2.156327 2.156504 1.085707 5.253627 6.201676 8.396139 7.230506 5.854399 7.491395 6.399209 7.704726 6.105125 7.015348 9.563239 9.499361 9.193082 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133972 0.0914604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8808;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638645 5.243725 0.000000 3.597639 5.028258 2.267295 0.000000 5.388950 3.982716 8.327567 7.102763 0.000000 7.142236 6.804381 11.075404 10.126928 4.248999 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199207 3.258695 6.742777 5.592440 2.275910 4.577167 3.290579 0.000000 6.431019 6.948462 10.673998 9.661668 4.625241 1.404520 7.481183 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290475 7.110011 1.460853 2.571360 6.691818 0.000000 1.897130 3.940027 3.309004 3.276946 6.362391 8.193740 2.419779 4.298635 7.631851 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697560 1.458099 4.434680 8.336678 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758655 4.116506 3.715145 6.739986 1.382108 2.569829 6.688946 2.089032 3.270794 2.578025 1.562484 0.000000 2.790893 5.415520 3.177055 3.505778 7.818458 9.449789 3.735911 5.692524 8.750944 3.948463 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733980 4.357391 4.709822 6.351970 7.606850 3.191686 4.352897 7.128406 3.663744 1.537148 2.560011 4.179792 3.469866 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062028 2.501803 5.631320 9.645172 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544173 3.891538 7.984821 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627478 5.682823 2.443544 3.495048 7.041072 5.535087 6.880624 0.000000 5.252062 5.022008 9.098597 8.000446 2.379786 2.218736 5.666349 2.420078 2.275991 4.966742 6.403771 6.744845 3.769561 4.738036 7.733168 6.091357 8.022436 1.486745 0.000000 5.220716 5.959449 9.487273 8.381722 3.720824 2.171061 6.267810 3.112662 1.317485 5.405234 6.519594 7.166625 4.535727 5.555994 7.670832 6.184194 8.420198 2.675331 1.440424 0.000000 6.543686 5.723884 10.209989 9.227132 2.964081 1.344400 6.762607 3.643950 2.248746 6.214948 7.546415 7.840232 4.903178 5.682833 8.908063 7.057844 9.179947 2.525235 1.374048 2.216952 0.000000 4.469140 6.311518 9.013490 7.817055 4.538432 3.579912 6.077753 3.295529 2.404765 5.024862 5.970032 6.819916 4.573589 5.682755 6.915004 5.832684 7.938905 3.397997 2.650950 1.480003 3.675092 0.000000 7.552800 5.876711 10.772829 9.878513 3.135406 2.412267 7.300111 4.473485 3.634803 6.958480 8.373293 8.444167 5.492175 6.066783 9.817841 7.837856 9.786666 3.235516 2.631024 3.696266 1.486243 5.137488 0.000000 4.131795 6.451564 8.673380 7.189812 4.522823 4.597101 5.801278 3.273799 3.562712 4.528598 5.889691 6.618249 4.281294 5.612059 6.763188 6.112947 7.522829 3.532615 3.253402 2.508115 4.449107 1.404131 5.814320 0.000000 4.733775 6.992715 9.268055 8.283468 5.790953 4.267869 6.685619 4.300916 2.945829 5.724483 6.058815 7.168419 5.509261 6.412532 6.787537 5.769261 8.296322 4.593937 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081818 7.234618 8.599131 7.063119 5.752786 5.886600 6.173295 4.258704 4.729145 4.826869 5.902917 6.780909 5.011704 6.280265 6.482484 6.322139 7.485421 4.779627 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685818 7.717182 9.193729 8.168377 6.792036 5.634496 7.006061 5.087340 4.285796 5.958296 6.067655 7.314237 6.089812 7.000459 6.504109 5.987490 8.257370 5.607031 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369346 7.829825 8.863278 7.574241 6.778516 6.324326 6.768387 5.071944 5.023388 5.548265 5.990959 7.128074 5.873115 6.942132 6.346549 6.261146 7.861074 5.686775 5.348663 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708980 3.653518 6.685435 5.665847 3.177959 4.520972 3.488246 1.012986 4.038153 2.729839 3.870204 4.361980 2.101444 2.978354 5.174495 3.797592 5.620620 2.071269 2.577691 2.814798 3.837848 2.715342 4.876058 2.893602 3.491123 3.759560 4.233561 4.349181 0.000000 2.442738 4.161076 4.574156 2.682731 4.770219 7.807772 2.160940 3.325236 7.352929 1.087481 3.446194 3.056288 2.278106 2.956528 4.375692 4.591221 3.318431 4.441133 5.625341 6.039660 6.901562 5.555584 7.639090 4.804068 6.313745 4.933249 6.407310 5.771226 3.571735 0.000000 3.664896 2.970979 2.505408 3.245171 6.460496 8.958166 2.078015 4.927946 8.714857 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568133 2.177005 6.074616 7.113338 7.621555 8.082077 7.425731 8.555001 7.381474 7.736783 7.650248 7.989284 7.948558 4.878901 4.024764 0.000000 3.850384 3.087931 6.180971 4.746268 2.436232 6.206812 2.763912 2.064012 6.164480 2.234019 4.739845 4.208508 1.091820 2.223539 6.100999 5.234068 5.023220 2.564152 4.019635 4.952567 5.059562 5.106419 5.476294 4.655583 6.202694 5.440652 6.807155 6.475378 2.945742 2.511766 4.744190 0.000000 3.010241 6.055931 4.250996 4.477281 8.167944 9.313502 4.533036 5.945056 8.499755 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958402 7.264464 7.761114 7.502675 8.922250 6.634875 9.941321 6.578363 6.298239 6.188304 5.886627 5.827605 5.268930 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824192 3.861211 8.500935 10.185526 4.191199 6.458019 9.561693 4.711183 2.160433 2.832055 5.879589 5.183865 1.094032 2.786639 2.970081 7.781949 8.507186 8.517958 9.616712 7.854016 10.436486 7.780050 7.699015 7.553840 7.466713 7.392136 5.984187 5.161350 3.016840 6.774013 1.774277 0.000000 2.938696 5.908079 2.982552 2.915145 8.082508 9.973109 3.897946 6.003204 9.234970 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611983 7.366656 8.144925 8.087521 9.391338 7.238181 10.320386 6.875808 7.196423 6.457784 6.793910 6.411874 5.570052 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179320 5.053665 7.203796 8.473477 3.778235 5.328536 8.064399 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463839 7.038334 7.180076 7.919625 6.887113 8.596500 7.207085 6.762733 7.398430 6.963464 7.280089 4.836298 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581533 5.223770 5.457531 6.692977 7.353383 4.060119 4.591696 6.731017 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728253 6.036206 5.882078 6.990868 5.403978 7.913523 5.810939 5.102411 5.930173 5.235687 5.655432 3.835866 5.129470 3.645827 5.801253 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849528 4.855289 5.030363 5.480074 6.822002 2.928039 3.658963 6.502682 3.465139 2.193253 2.753126 3.570381 2.769768 3.481866 1.092793 4.278680 4.720082 5.306789 5.579111 6.185966 5.471083 6.859294 5.846081 5.583446 6.293239 6.047107 6.387318 3.220819 4.506192 2.641258 4.609482 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044020 6.120375 11.121675 10.426430 4.005377 2.676883 7.758938 5.106590 3.978568 7.560037 8.683289 8.796375 6.121412 6.481257 10.118221 7.967549 10.213382 4.007659 3.337705 4.238830 2.131388 5.692590 1.094062 6.542041 6.479171 7.903459 7.851283 8.481093 5.395500 8.332803 8.791413 6.221406 10.207644 10.662013 10.715638 8.635034 8.011193 6.964386 0.000000 8.389603 6.832042 11.691120 10.674158 3.692464 2.750675 8.173348 5.268061 4.020997 7.741351 9.327392 9.377425 6.269344 6.966686 10.762794 8.863260 10.666524 3.947782 3.297254 4.235476 2.129223 5.667161 1.095091 6.252438 6.690388 7.643887 8.005598 8.424349 5.714331 8.329503 9.535275 6.120039 10.880728 11.420415 11.213470 9.650631 8.923570 7.901700 1.768414 0.000000 7.230862 5.131333 10.119854 9.225604 2.434500 3.313929 6.642237 4.084424 4.363127 6.407776 7.966500 7.850568 4.876128 5.365375 9.458038 7.524531 9.142278 2.860967 2.801678 4.118958 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668837 7.058813 7.932929 4.747098 9.697539 10.037789 9.921043 8.251175 7.747025 6.511497 1.789067 1.774684 0.000000 4.417111 6.250747 8.723202 7.090006 3.844035 4.607544 5.662014 3.022420 3.833277 4.362792 6.185410 6.667839 3.922153 5.392899 7.175140 6.508708 7.518693 3.066150 3.033819 2.723573 4.229554 2.160701 5.450133 1.085069 3.408167 2.151644 3.879257 3.401971 2.994372 4.520783 7.437238 4.052924 7.142215 8.174787 7.218747 7.597564 6.373244 6.135844 6.305476 5.798431 5.471132 0.000000 5.368599 7.189125 9.731067 8.946919 6.150662 3.998348 7.169393 4.773796 2.745389 6.372144 6.450419 7.592067 6.043778 6.775396 7.199561 5.904280 8.829204 4.956754 3.974886 2.693358 4.567793 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949179 7.074638 8.032443 6.786106 6.663755 8.020075 7.739431 6.812332 5.164677 5.662267 6.175986 6.600783 6.494546 4.301900 0.000000 4.324674 7.612866 8.581893 6.850085 6.093561 6.724048 6.311709 4.714861 5.644694 4.887413 6.198829 6.942014 5.228153 6.562260 6.691273 6.846293 7.442066 5.266357 5.314088 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373684 4.750821 7.894969 5.513061 6.486972 7.780855 6.489028 7.909326 6.558503 6.868276 8.637673 8.240225 7.880301 2.471967 4.963366 0.000000 5.295454 8.406991 9.607093 8.760089 7.764652 6.329413 7.697373 5.996360 4.977019 6.746078 6.466401 7.837754 6.967990 7.744404 6.718741 6.278797 8.766709 6.556676 5.909132 4.644165 6.780487 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081218 7.226795 8.462453 7.752532 5.956509 7.619726 7.064141 7.162590 5.395502 6.454241 8.551797 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791726 8.592279 9.039691 7.753917 7.744673 7.399220 7.311105 5.974515 6.082192 6.093835 6.340024 7.528468 6.630300 7.652284 6.447153 6.739262 8.094510 6.678888 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253611 6.201655 8.396127 7.230486 5.854391 7.491386 6.399195 7.704721 6.105123 7.015341 9.563237 9.499362 9.193080 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3598,1.923;4.4507,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726362 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.537,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.254,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309829 0.000000 4.638647 5.243726 0.000000 3.597641 5.028259 2.267295 0.000000 5.388949 3.982736 8.327570 7.102756 0.000000 7.142246 6.804392 11.075420 10.126933 4.248998 0.000000 2.634602 2.377793 3.561927 2.762413 4.772611 7.734966 0.000000 3.199210 3.258696 6.742780 5.592442 2.275910 4.577168 3.290581 0.000000 6.431031 6.948472 10.674015 9.661676 4.625240 1.404520 7.481193 4.340924 0.000000 1.851564 3.293842 4.473808 3.037354 4.290470 7.110013 1.460854 2.571361 6.691823 0.000000 1.897130 3.940026 3.309004 3.276946 6.362401 8.193762 2.419780 4.298642 7.631873 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.131000 8.697576 1.458099 4.434685 8.336694 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781077 5.944650 2.111065 1.433586 5.772227 1.561893 3.779813 3.463975 0.000000 3.304528 1.214221 4.758655 4.116506 3.715155 6.739994 1.382108 2.569830 6.688954 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177055 3.505777 7.818465 9.449813 3.735911 5.692530 8.750969 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357390 4.709823 6.351991 7.606884 3.191688 4.352908 7.128438 3.663746 1.537148 2.560012 4.179796 3.469868 2.515956 0.000000 3.602786 4.516614 1.256072 1.258200 7.229203 10.062040 2.501803 5.631323 9.645185 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544175 3.891550 7.984825 6.810814 1.235257 3.643650 4.453909 1.363587 3.730521 3.818780 5.627489 5.682831 2.443543 3.495055 7.041081 5.535107 6.880627 0.000000 5.252068 5.022019 9.098606 8.000447 2.379785 2.218736 5.666356 2.420078 2.275991 4.966743 6.403787 6.744855 3.769561 4.738044 7.733183 6.091382 8.022443 1.486745 0.000000 5.220726 5.959458 9.487287 8.381728 3.720824 2.171061 6.267819 3.112666 1.317485 5.405239 6.519612 7.166639 4.535731 5.556002 7.670850 6.184220 8.420209 2.675332 1.440424 0.000000 6.543693 5.723895 10.210000 9.227133 2.964079 1.344400 6.762613 3.643949 2.248747 6.214949 7.546433 7.840245 4.903177 5.682840 8.908083 7.057875 9.179955 2.525235 1.374048 2.216952 0.000000 4.469151 6.311526 9.013505 7.817066 4.538432 3.579911 6.077764 3.295538 2.404764 5.024871 5.970049 6.819930 4.573597 5.682764 6.915021 5.832706 7.938918 3.397999 2.650950 1.480003 3.675092 0.000000 7.552805 5.876724 10.772839 9.878511 3.135405 2.412267 7.300116 4.473482 3.634803 6.958478 8.373311 8.444179 5.492171 6.066790 9.817860 7.837888 9.786672 3.235514 2.631024 3.696266 1.486243 5.137488 0.000000 4.131781 6.451556 8.673367 7.189798 4.522815 4.597104 5.801267 3.273794 3.562717 4.528585 5.889680 6.618236 4.281286 5.612050 6.763174 6.112940 7.522816 3.532609 3.253399 2.508115 4.449106 1.404131 5.814319 0.000000 4.733812 6.992740 9.268097 8.283504 5.790961 4.267864 6.685652 4.300938 2.945822 5.724512 6.058858 7.168458 5.509285 6.412559 6.787583 5.769308 8.296362 4.593948 3.789047 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081805 7.234611 8.599118 7.063109 5.752780 5.886602 6.173287 4.258704 4.729149 4.826862 5.902904 6.780898 5.011702 6.280258 6.482467 6.322128 7.485410 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685856 7.717205 9.193773 8.168418 6.792044 5.634492 7.006095 5.087361 4.285790 5.958329 6.067697 7.314277 6.089837 7.000486 6.504155 5.987530 8.257412 5.607041 5.009209 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369361 7.829833 8.863295 7.574261 6.778519 6.324325 6.768402 5.071956 5.023387 5.548281 5.990972 7.128089 5.873130 6.942143 6.346562 6.261157 7.861092 5.686779 5.348664 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708988 3.653512 6.685442 5.665855 3.177958 4.520973 3.488250 1.012986 4.038158 2.729844 3.870214 4.361986 2.101444 2.978352 5.174505 3.797602 5.620627 2.071269 2.577692 2.814804 3.837847 2.715354 4.876054 2.893599 3.491150 3.759563 4.233587 4.349196 0.000000 2.442739 4.161077 4.574155 2.682731 4.770208 7.807769 2.160940 3.325236 7.352929 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441126 5.625336 6.039661 6.901557 5.555590 7.639082 4.804055 6.313771 4.933242 6.407341 5.771243 3.571741 0.000000 3.664896 2.970978 2.505408 3.245171 6.460508 8.958186 2.078015 4.927950 8.714876 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074626 7.113352 7.621571 8.082094 7.425746 8.555018 7.381463 7.736823 7.650236 7.989323 7.948572 4.878906 4.024764 0.000000 3.850384 3.087931 6.180967 4.746264 2.436223 6.206806 2.763910 2.064011 6.164479 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023217 2.564146 4.019631 4.952567 5.059554 5.106426 5.476282 4.655579 6.202714 5.440655 6.807178 6.475395 2.945743 2.511765 4.744188 0.000000 3.010241 6.055931 4.250996 4.477280 8.167953 9.313529 4.533036 5.945063 8.499783 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264475 7.761132 7.502696 8.922273 6.634894 9.941343 6.578350 6.298287 6.188286 5.886674 5.827616 5.268941 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824191 3.861209 8.500945 10.185554 4.191199 6.458026 9.561720 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781961 8.507203 8.517979 9.616735 7.854034 10.436509 7.780038 7.699063 7.553823 7.466759 7.392148 5.984197 5.161347 3.016841 6.774012 1.774277 0.000000 2.938696 5.908078 2.982554 2.915144 8.082508 9.973125 3.897945 6.003208 9.234988 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611984 7.366659 8.144933 8.087534 9.391351 7.238194 10.320397 6.875791 7.196465 6.457765 6.793955 6.411888 5.570061 4.089039 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128436 4.179317 5.053664 7.203820 8.473514 3.778236 5.328548 8.064434 4.521231 2.167101 2.858638 5.048273 4.087726 2.729771 1.096631 4.038302 6.463861 7.038362 7.180105 7.919660 6.887136 8.596536 7.207079 6.762781 7.398419 6.963505 7.280100 4.836307 5.400485 2.499362 6.057361 3.005474 2.549831 3.757162 0.000000 2.964073 4.581532 5.223769 5.457532 6.692999 7.353421 4.060120 4.591708 6.731054 4.223504 2.183084 3.519104 4.713210 4.277445 2.784023 1.094014 4.756720 5.728275 6.036234 5.882108 6.990902 5.404002 7.913558 5.810934 5.102460 5.930162 5.235728 5.655441 3.835877 5.129471 3.645827 5.801257 2.537299 3.187614 3.766933 1.771938 0.000000 3.037183 2.849528 4.855288 5.030364 5.480100 6.822036 2.928041 3.658975 6.502713 3.465142 2.193253 2.753126 3.570386 2.769770 3.481866 1.092793 4.278680 4.720106 5.306817 5.579138 6.185998 5.471104 6.859327 5.846078 5.583489 6.293231 6.047142 6.387329 3.220828 4.506194 2.641257 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044030 6.120389 11.121692 10.426434 4.005379 2.676882 7.758947 5.106587 3.978567 7.560038 8.683313 8.796392 6.121410 6.481265 10.118247 7.967586 10.213395 4.007659 3.337705 4.238831 2.131388 5.692590 1.094062 6.542040 6.479174 7.903458 7.851286 8.481094 5.395497 8.332798 8.791436 6.221395 10.207673 10.662044 10.715656 8.635078 8.011234 6.964424 0.000000 8.389605 6.832055 11.691126 10.674151 3.692460 2.750676 8.173350 5.268057 4.020998 7.741346 9.327408 9.377434 6.269339 6.966691 10.762809 8.863289 10.666526 3.947779 3.297253 4.235476 2.129223 5.667160 1.095091 6.252439 6.690387 7.643887 8.005597 8.424348 5.714328 8.329490 9.535289 6.120026 10.880747 11.420435 11.213477 9.650666 8.923604 7.901732 1.768414 0.000000 7.230865 5.131346 10.119860 9.225600 2.434501 3.313930 6.642240 4.084420 4.363127 6.407772 7.966515 7.850577 4.876123 5.365380 9.458053 7.524558 9.142281 2.860966 2.801679 4.118960 2.115801 5.449081 1.088696 5.950335 6.511810 7.319101 7.780871 8.134455 4.668833 7.058803 7.932943 4.747084 9.697557 10.037808 9.921051 8.251207 7.747055 6.511527 1.789067 1.774683 0.000000 4.417077 6.250725 8.723166 7.089967 3.844016 4.607550 5.661981 3.022399 3.833286 4.362757 6.185379 6.667806 3.922127 5.392872 7.175107 6.508686 7.518657 3.066133 3.033812 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994353 4.520745 7.437207 4.052903 7.142185 8.174754 7.218709 7.597542 6.373226 6.135826 6.305474 5.798433 5.471127 0.000000 5.368648 7.189161 9.731127 8.946969 6.150675 3.998340 7.169438 4.773822 2.745377 6.372183 6.450481 7.592123 6.043809 6.775434 7.199627 5.904348 8.829260 4.956770 3.974892 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949211 7.074673 8.032500 6.786131 6.663824 8.020144 7.739491 6.812402 5.164750 5.662329 6.175991 6.600780 6.494553 4.301900 0.000000 4.324640 7.612847 8.581857 6.850053 6.093550 6.724051 6.311684 4.714854 5.644699 4.887389 6.198794 6.941982 5.228140 6.562241 6.691232 6.846263 7.442033 5.266349 5.314085 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373678 4.750796 7.894938 5.513056 6.486930 7.780814 6.488984 7.909295 6.558474 6.868252 8.637671 8.240226 7.880298 2.471967 4.963366 0.000000 5.295506 8.407023 9.607156 8.760147 7.764664 6.329407 7.697420 5.996386 4.977011 6.746121 6.466460 7.837810 6.968023 7.744440 6.718808 6.278853 8.766770 6.556691 5.909137 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081249 7.226838 8.462508 7.752563 5.956579 7.619794 7.064208 7.162648 5.395559 6.454288 8.551801 8.830820 8.630207 4.964877 2.481110 4.302582 0.000000 4.791740 8.592287 9.039708 7.753939 7.744676 7.399219 7.311121 5.974528 6.082191 6.093852 6.340035 7.528482 6.630315 7.652296 6.447164 6.739269 8.094529 6.678893 6.417583 5.368536 7.553696 3.889326 8.996673 3.403321 3.402761 2.156327 2.156504 1.085707 5.253627 6.201675 8.396139 7.230505 5.854399 7.491396 6.399208 7.704727 6.105126 7.015348 9.563239 9.499362 9.193082 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133972 0.0914604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8807;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638645 5.243726 0.000000 3.597639 5.028258 2.267295 0.000000 5.388950 3.982718 8.327567 7.102762 0.000000 7.142237 6.804383 11.075406 10.126928 4.248999 0.000000 2.634602 2.377793 3.561927 2.762413 4.772608 7.734959 0.000000 3.199208 3.258696 6.742777 5.592440 2.275910 4.577168 3.290579 0.000000 6.431020 6.948463 10.674000 9.661668 4.625241 1.404520 7.481184 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290474 7.110011 1.460853 2.571360 6.691818 0.000000 1.897130 3.940027 3.309004 3.276946 6.362392 8.193742 2.419779 4.298636 7.631853 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697562 1.458099 4.434681 8.336679 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781077 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758655 4.116506 3.715146 6.739987 1.382108 2.569829 6.688947 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415520 3.177055 3.505778 7.818459 9.449792 3.735911 5.692524 8.750947 3.948463 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733980 4.357391 4.709822 6.351972 7.606854 3.191686 4.352898 7.128409 3.663744 1.537148 2.560012 4.179792 3.469866 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062030 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544173 3.891540 7.984821 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495049 7.041073 5.535089 6.880624 0.000000 5.252063 5.022009 9.098598 8.000445 2.379786 2.218736 5.666350 2.420078 2.275991 4.966742 6.403773 6.744846 3.769561 4.738037 7.733170 6.091360 8.022437 1.486745 0.000000 5.220717 5.959449 9.487274 8.381722 3.720824 2.171061 6.267811 3.112662 1.317485 5.405234 6.519595 7.166626 4.535727 5.555995 7.670833 6.184196 8.420199 2.675331 1.440424 0.000000 6.543687 5.723886 10.209991 9.227132 2.964080 1.344400 6.762608 3.643950 2.248746 6.214949 7.546417 7.840234 4.903178 5.682834 8.908066 7.057848 9.179949 2.525235 1.374048 2.216952 0.000000 4.469140 6.311518 9.013491 7.817055 4.538432 3.579912 6.077753 3.295530 2.404765 5.024863 5.970033 6.819916 4.573590 5.682755 6.915004 5.832686 7.938905 3.397997 2.650950 1.480003 3.675091 0.000000 7.552801 5.876714 10.772831 9.878513 3.135405 2.412267 7.300112 4.473485 3.634803 6.958480 8.373296 8.444170 5.492175 6.066785 9.817845 7.837861 9.786667 3.235516 2.631024 3.696266 1.486243 5.137488 0.000000 4.131793 6.451563 8.673378 7.189811 4.522823 4.597101 5.801277 3.273799 3.562712 4.528596 5.889690 6.618247 4.281294 5.612058 6.763186 6.112946 7.522827 3.532615 3.253402 2.508115 4.449106 1.404131 5.814320 0.000000 4.733777 6.992716 9.268057 8.283470 5.790953 4.267868 6.685620 4.300918 2.945828 5.724485 6.058817 7.168421 5.509263 6.412533 6.787539 5.769264 8.296325 4.593937 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081816 7.234617 8.599129 7.063117 5.752786 5.886600 6.173294 4.258704 4.729145 4.826868 5.902915 6.780907 5.011704 6.280264 6.482481 6.322137 7.485419 4.779627 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685820 7.717182 9.193731 8.168379 6.792036 5.634496 7.006063 5.087341 4.285795 5.958298 6.067657 7.314239 6.089814 7.000460 6.504112 5.987491 8.257372 5.607031 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369346 7.829824 8.863278 7.574242 6.778517 6.324326 6.768387 5.071945 5.023387 5.548266 5.990958 7.128074 5.873116 6.942132 6.346548 6.261145 7.861074 5.686775 5.348663 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708980 3.653517 6.685436 5.665848 3.177958 4.520972 3.488247 1.012986 4.038153 2.729839 3.870205 4.361981 2.101444 2.978354 5.174496 3.797593 5.620621 2.071269 2.577691 2.814798 3.837848 2.715342 4.876058 2.893601 3.491124 3.759560 4.233562 4.349181 0.000000 2.442738 4.161076 4.574155 2.682731 4.770218 7.807772 2.160940 3.325236 7.352929 1.087480 3.446194 3.056287 2.278106 2.956528 4.375692 4.591221 3.318431 4.441132 5.625340 6.039660 6.901562 5.555584 7.639089 4.804067 6.313747 4.933248 6.407312 5.771228 3.571735 0.000000 3.664896 2.970979 2.505408 3.245171 6.460498 8.958169 2.078015 4.927947 8.714859 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568133 2.177005 6.074617 7.113340 7.621556 8.082080 7.425732 8.555004 7.381473 7.736786 7.650246 7.989286 7.948558 4.878902 4.024764 0.000000 3.850384 3.087931 6.180970 4.746267 2.436231 6.206811 2.763912 2.064012 6.164479 2.234019 4.739845 4.208507 1.091820 2.223539 6.100999 5.234068 5.023220 2.564151 4.019634 4.952567 5.059561 5.106420 5.476293 4.655583 6.202695 5.440653 6.807156 6.475379 2.945742 2.511766 4.744190 0.000000 3.010241 6.055931 4.250996 4.477281 8.167945 9.313505 4.533036 5.945057 8.499758 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958402 7.264465 7.761116 7.502676 8.922253 6.634876 9.941324 6.578360 6.298242 6.188300 5.886629 5.827603 5.268931 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824192 3.861211 8.500936 10.185530 4.191199 6.458020 9.561696 4.711183 2.160433 2.832056 5.879589 5.183865 1.094032 2.786639 2.970081 7.781951 8.507188 8.517959 9.616715 7.854016 10.436490 7.780048 7.699018 7.553837 7.466715 7.392134 5.984188 5.161350 3.016840 6.774013 1.774277 0.000000 2.938696 5.908079 2.982552 2.915145 8.082508 9.973111 3.897946 6.003204 9.234971 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611983 7.366656 8.144926 8.087522 9.391340 7.238181 10.320388 6.875806 7.196426 6.457781 6.793912 6.411873 5.570053 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179320 5.053665 7.203798 8.473481 3.778235 5.328538 8.064403 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463842 7.038337 7.180079 7.919630 6.887114 8.596505 7.207083 6.762735 7.398428 6.963465 7.280088 4.836299 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581533 5.223770 5.457531 6.692979 7.353388 4.060119 4.591697 6.731021 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728255 6.036209 5.882080 6.990873 5.403979 7.913529 5.810938 5.102414 5.930171 5.235688 5.655430 3.835867 5.129470 3.645827 5.801254 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849528 4.855289 5.030364 5.480077 6.822007 2.928039 3.658964 6.502685 3.465140 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278680 4.720085 5.306792 5.579113 6.185970 5.471084 6.859299 5.846080 5.583448 6.293237 6.047107 6.387317 3.220820 4.506192 2.641258 4.609482 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044023 6.120379 11.121679 10.426432 4.005377 2.676882 7.758941 5.106590 3.978567 7.560038 8.683294 8.796379 6.121413 6.481260 10.118226 7.967556 10.213385 4.007660 3.337705 4.238830 2.131388 5.692590 1.094062 6.542041 6.479171 7.903459 7.851284 8.481093 5.395501 8.332803 8.791418 6.221405 10.207649 10.662019 10.715642 8.635042 8.011200 6.964393 0.000000 8.389603 6.832045 11.691121 10.674156 3.692463 2.750676 8.173348 5.268060 4.020998 7.741350 9.327394 9.377426 6.269343 6.966687 10.762796 8.863264 10.666524 3.947781 3.297253 4.235476 2.129223 5.667160 1.095091 6.252437 6.690388 7.643886 8.005598 8.424348 5.714331 8.329501 9.535277 6.120037 10.880730 11.420418 11.213470 9.650636 8.923575 7.901704 1.768414 0.000000 7.230863 5.131335 10.119855 9.225604 2.434500 3.313929 6.642238 4.084424 4.363127 6.407776 7.966502 7.850570 4.876128 5.365376 9.458040 7.524535 9.142279 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319102 7.780866 8.134452 4.668837 7.058812 7.932932 4.747096 9.697542 10.037792 9.921045 8.251180 7.747029 6.511501 1.789067 1.774684 0.000000 4.417108 6.250746 8.723198 7.090002 3.844034 4.607544 5.662011 3.022419 3.833277 4.362789 6.185407 6.667836 3.922152 5.392897 7.175137 6.508706 7.518690 3.066150 3.033818 2.723573 4.229554 2.160701 5.450133 1.085069 3.408167 2.151644 3.879257 3.401971 2.994370 4.520780 7.437236 4.052923 7.142212 8.174784 7.218743 7.597562 6.373242 6.135843 6.305476 5.798430 5.471132 0.000000 5.368603 7.189126 9.731071 8.946923 6.150663 3.998347 7.169395 4.773797 2.745389 6.372147 6.450423 7.592071 6.043780 6.775398 7.199566 5.904284 8.829208 4.956755 3.974886 2.693358 4.567793 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949181 7.074641 8.032447 6.786107 6.663760 8.020080 7.739435 6.812336 5.164682 5.662271 6.175987 6.600783 6.494546 4.301900 0.000000 4.324670 7.612864 8.581889 6.850082 6.093561 6.724048 6.311707 4.714861 5.644694 4.887411 6.198825 6.942011 5.228153 6.562259 6.691268 6.846289 7.442063 5.266357 5.314088 4.655316 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373683 4.750819 7.894966 5.513061 6.486966 7.780849 6.489023 7.909322 6.558499 6.868272 8.637673 8.240225 7.880302 2.471967 4.963366 0.000000 5.295457 8.406992 9.607096 8.760093 7.764653 6.329413 7.697376 5.996362 4.977018 6.746081 6.466404 7.837757 6.967992 7.744405 6.718745 6.278799 8.766713 6.556677 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081219 7.226799 8.462456 7.752535 5.956513 7.619730 7.064145 7.162592 5.395503 6.454242 8.551798 8.830822 8.630201 4.964877 2.481111 4.302582 0.000000 4.791725 8.592279 9.039690 7.753917 7.744674 7.399220 7.311105 5.974516 6.082192 6.093836 6.340023 7.528467 6.630301 7.652284 6.447151 6.739260 8.094510 6.678888 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253612 6.201657 8.396126 7.230488 5.854389 7.491384 6.399194 7.704719 6.105120 7.015340 9.563238 9.499362 9.193080 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.537,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309829 0.000000 4.638647 5.243726 0.000000 3.597641 5.028259 2.267295 0.000000 5.388949 3.982735 8.327570 7.102756 0.000000 7.142245 6.804392 11.075419 10.126932 4.248998 0.000000 2.634602 2.377793 3.561927 2.762413 4.772611 7.734966 0.000000 3.199210 3.258696 6.742780 5.592442 2.275910 4.577168 3.290581 0.000000 6.431030 6.948472 10.674014 9.661676 4.625240 1.404520 7.481193 4.340924 0.000000 1.851564 3.293842 4.473808 3.037353 4.290471 7.110013 1.460854 2.571361 6.691822 0.000000 1.897130 3.940026 3.309004 3.276946 6.362400 8.193761 2.419780 4.298642 7.631872 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130999 8.697575 1.458099 4.434684 8.336693 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781077 5.944650 2.111065 1.433586 5.772227 1.561893 3.779813 3.463975 0.000000 3.304528 1.214221 4.758655 4.116506 3.715155 6.739993 1.382108 2.569829 6.688954 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177055 3.505777 7.818465 9.449812 3.735911 5.692529 8.750967 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357390 4.709823 6.351990 7.606883 3.191688 4.352908 7.128437 3.663745 1.537148 2.560012 4.179796 3.469868 2.515956 0.000000 3.602786 4.516614 1.256072 1.258200 7.229203 10.062039 2.501803 5.631323 9.645184 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544174 3.891550 7.984825 6.810814 1.235257 3.643650 4.453909 1.363587 3.730521 3.818780 5.627488 5.682830 2.443543 3.495055 7.041080 5.535106 6.880627 0.000000 5.252067 5.022018 9.098605 8.000447 2.379785 2.218736 5.666355 2.420078 2.275991 4.966743 6.403786 6.744855 3.769561 4.738044 7.733182 6.091381 8.022443 1.486745 0.000000 5.220725 5.959458 9.487286 8.381728 3.720824 2.171061 6.267819 3.112666 1.317485 5.405238 6.519611 7.166638 4.535730 5.556002 7.670849 6.184219 8.420208 2.675332 1.440424 0.000000 6.543692 5.723895 10.210000 9.227133 2.964080 1.344400 6.762613 3.643949 2.248747 6.214948 7.546433 7.840244 4.903177 5.682840 8.908082 7.057873 9.179955 2.525235 1.374048 2.216952 0.000000 4.469150 6.311526 9.013503 7.817065 4.538432 3.579911 6.077763 3.295537 2.404764 5.024870 5.970048 6.819929 4.573596 5.682763 6.915020 5.832705 7.938917 3.397999 2.650950 1.480003 3.675092 0.000000 7.552805 5.876724 10.772839 9.878511 3.135405 2.412267 7.300116 4.473482 3.634803 6.958478 8.373311 8.444179 5.492172 6.066790 9.817860 7.837886 9.786672 3.235514 2.631024 3.696266 1.486243 5.137488 0.000000 4.131782 6.451556 8.673367 7.189799 4.522815 4.597103 5.801267 3.273795 3.562716 4.528585 5.889680 6.618237 4.281287 5.612051 6.763175 6.112941 7.522816 3.532609 3.253399 2.508115 4.449106 1.404131 5.814319 0.000000 4.733809 6.992738 9.268094 8.283502 5.790961 4.267864 6.685649 4.300936 2.945822 5.724510 6.058856 7.168455 5.509283 6.412557 6.787580 5.769305 8.296359 4.593947 3.789047 2.495667 4.639916 1.403886 6.107632 2.423329 0.000000 4.081805 7.234611 8.599119 7.063109 5.752780 5.886602 6.173287 4.258704 4.729148 4.826862 5.902904 6.780898 5.011702 6.280258 6.482468 6.322129 7.485410 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685853 7.717203 9.193769 8.168415 6.792043 5.634492 7.006093 5.087360 4.285790 5.958326 6.067694 7.314274 6.089835 7.000484 6.504152 5.987528 8.257409 5.607041 5.009209 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369360 7.829832 8.863293 7.574259 6.778518 6.324325 6.768401 5.071955 5.023387 5.548279 5.990971 7.128088 5.873128 6.942142 6.346561 6.261157 7.861090 5.686779 5.348664 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708988 3.653513 6.685442 5.665854 3.177958 4.520973 3.488250 1.012986 4.038157 2.729844 3.870213 4.361986 2.101444 2.978352 5.174505 3.797602 5.620627 2.071269 2.577692 2.814803 3.837847 2.715353 4.876055 2.893599 3.491148 3.759563 4.233585 4.349195 0.000000 2.442739 4.161076 4.574155 2.682730 4.770208 7.807769 2.160940 3.325236 7.352929 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441126 5.625336 6.039660 6.901557 5.555589 7.639082 4.804055 6.313769 4.933241 6.407338 5.771241 3.571740 0.000000 3.664896 2.970978 2.505408 3.245171 6.460508 8.958185 2.078015 4.927950 8.714875 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074626 7.113352 7.621570 8.082093 7.425746 8.555018 7.381463 7.736820 7.650237 7.989320 7.948571 4.878905 4.024763 0.000000 3.850384 3.087931 6.180967 4.746264 2.436224 6.206806 2.763910 2.064011 6.164478 2.234018 4.739845 4.208506 1.091820 2.223538 6.100998 5.234071 5.023217 2.564147 4.019631 4.952567 5.059554 5.106426 5.476283 4.655579 6.202713 5.440655 6.807177 6.475393 2.945743 2.511765 4.744188 0.000000 3.010241 6.055931 4.250996 4.477280 8.167953 9.313528 4.533036 5.945063 8.499781 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264474 7.761131 7.502695 8.922272 6.634893 9.941342 6.578351 6.298284 6.188287 5.886670 5.827615 5.268941 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824191 3.861209 8.500945 10.185553 4.191199 6.458026 9.561719 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781960 8.507203 8.517978 9.616734 7.854033 10.436508 7.780038 7.699060 7.553824 7.466756 7.392147 5.984196 5.161347 3.016841 6.774012 1.774277 0.000000 2.938696 5.908078 2.982553 2.915144 8.082508 9.973125 3.897945 6.003208 9.234987 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611984 7.366659 8.144933 8.087534 9.391350 7.238193 10.320397 6.875792 7.196462 6.457766 6.793952 6.411886 5.570061 4.089039 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128436 4.179317 5.053664 7.203818 8.473513 3.778236 5.328547 8.064433 4.521231 2.167101 2.858638 5.048273 4.087726 2.729771 1.096631 4.038302 6.463860 7.038360 7.180104 7.919658 6.887135 8.596535 7.207079 6.762778 7.398420 6.963502 7.280099 4.836307 5.400485 2.499362 6.057360 3.005474 2.549831 3.757162 0.000000 2.964073 4.581532 5.223769 5.457532 6.692998 7.353420 4.060120 4.591708 6.731052 4.223504 2.183084 3.519104 4.713210 4.277445 2.784023 1.094014 4.756720 5.728274 6.036233 5.882107 6.990901 5.404001 7.913557 5.810935 5.102458 5.930163 5.235725 5.655440 3.835877 5.129471 3.645827 5.801257 2.537299 3.187614 3.766933 1.771938 0.000000 3.037183 2.849529 4.855288 5.030364 5.480099 6.822035 2.928041 3.658975 6.502712 3.465142 2.193253 2.753126 3.570386 2.769770 3.481866 1.092793 4.278680 4.720105 5.306816 5.579137 6.185997 5.471103 6.859326 5.846078 5.583486 6.293231 6.047140 6.387328 3.220827 4.506194 2.641257 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044030 6.120389 11.121692 10.426434 4.005379 2.676882 7.758947 5.106587 3.978567 7.560038 8.683312 8.796392 6.121410 6.481265 10.118246 7.967585 10.213394 4.007659 3.337705 4.238831 2.131388 5.692590 1.094062 6.542040 6.479174 7.903458 7.851286 8.481094 5.395497 8.332798 8.791435 6.221396 10.207672 10.662043 10.715656 8.635076 8.011232 6.964423 0.000000 8.389605 6.832055 11.691126 10.674152 3.692460 2.750676 8.173350 5.268057 4.020998 7.741347 9.327407 9.377434 6.269340 6.966691 10.762809 8.863288 10.666526 3.947779 3.297253 4.235476 2.129223 5.667160 1.095091 6.252439 6.690387 7.643887 8.005597 8.424348 5.714328 8.329491 9.535289 6.120027 10.880747 11.420434 11.213476 9.650664 8.923603 7.901730 1.768414 0.000000 7.230865 5.131345 10.119860 9.225600 2.434501 3.313930 6.642240 4.084420 4.363127 6.407773 7.966514 7.850577 4.876124 5.365380 9.458052 7.524557 9.142281 2.860966 2.801679 4.118959 2.115801 5.449081 1.088696 5.950335 6.511809 7.319101 7.780871 8.134454 4.668833 7.058804 7.932943 4.747085 9.697556 10.037807 9.921051 8.251206 7.747054 6.511526 1.789067 1.774684 0.000000 4.417079 6.250726 8.723168 7.089969 3.844017 4.607549 5.661983 3.022401 3.833285 4.362759 6.185381 6.667808 3.922128 5.392874 7.175109 6.508688 7.518659 3.066134 3.033813 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994355 4.520747 7.437209 4.052904 7.142187 8.174757 7.218712 7.597544 6.373227 6.135828 6.305474 5.798433 5.471127 0.000000 5.368644 7.189159 9.731123 8.946965 6.150674 3.998341 7.169435 4.773820 2.745378 6.372180 6.450477 7.592119 6.043807 6.775431 7.199623 5.904344 8.829256 4.956768 3.974892 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949209 7.074670 8.032497 6.786129 6.663819 8.020140 7.739487 6.812398 5.164745 5.662325 6.175991 6.600781 6.494553 4.301900 0.000000 4.324642 7.612848 8.581859 6.850054 6.093551 6.724051 6.311685 4.714854 5.644698 4.887390 6.198796 6.941984 5.228141 6.562242 6.691234 6.846266 7.442034 5.266349 5.314085 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373679 4.750797 7.894940 5.513056 6.486933 7.780816 6.488986 7.909297 6.558476 6.868254 8.637671 8.240226 7.880299 2.471967 4.963366 0.000000 5.295502 8.407021 9.607152 8.760143 7.764663 6.329408 7.697417 5.996384 4.977011 6.746118 6.466456 7.837806 6.968021 7.744438 6.718804 6.278850 8.766765 6.556690 5.909136 4.644164 6.780488 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081247 7.226834 8.462504 7.752560 5.956574 7.619790 7.064203 7.162644 5.395556 6.454285 8.551801 8.830820 8.630207 4.964877 2.481110 4.302582 0.000000 4.791739 8.592287 9.039706 7.753937 7.744676 7.399219 7.311119 5.974527 6.082191 6.093851 6.340034 7.528481 6.630314 7.652294 6.447163 6.739268 8.094527 6.678892 6.417583 5.368536 7.553696 3.889326 8.996673 3.403321 3.402761 2.156327 2.156504 1.085707 5.253626 6.201673 8.396138 7.230503 5.854398 7.491395 6.399207 7.704727 6.105126 7.015348 9.563239 9.499361 9.193082 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133973 0.0914604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8807;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309831 0.000000 4.638646 5.243725 0.000000 3.597639 5.028259 2.267295 0.000000 5.388950 3.982719 8.327568 7.102762 0.000000 7.142238 6.804383 11.075407 10.126929 4.248999 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734959 0.000000 3.199208 3.258695 6.742777 5.592441 2.275910 4.577168 3.290579 0.000000 6.431020 6.948463 10.674001 9.661669 4.625241 1.404520 7.481184 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290474 7.110011 1.460853 2.571360 6.691818 0.000000 1.897130 3.940027 3.309004 3.276946 6.362393 8.193743 2.419779 4.298636 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697563 1.458099 4.434681 8.336680 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781078 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715146 6.739987 1.382108 2.569829 6.688947 2.089032 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177055 3.505777 7.818459 9.449793 3.735911 5.692524 8.750948 3.948463 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733980 4.357391 4.709822 6.351973 7.606856 3.191686 4.352899 7.128411 3.663744 1.537148 2.560011 4.179793 3.469866 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062030 2.501803 5.631321 9.645174 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544173 3.891540 7.984821 6.810816 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627480 5.682824 2.443544 3.495049 7.041073 5.535090 6.880624 0.000000 5.252063 5.022009 9.098598 8.000446 2.379786 2.218736 5.666350 2.420078 2.275991 4.966743 6.403773 6.744846 3.769561 4.738038 7.733170 6.091360 8.022437 1.486745 0.000000 5.220717 5.959450 9.487275 8.381723 3.720824 2.171061 6.267811 3.112662 1.317485 5.405235 6.519596 7.166627 4.535728 5.555995 7.670834 6.184197 8.420199 2.675331 1.440424 0.000000 6.543687 5.723886 10.209991 9.227132 2.964080 1.344400 6.762608 3.643950 2.248746 6.214949 7.546418 7.840234 4.903178 5.682834 8.908067 7.057849 9.179949 2.525235 1.374048 2.216952 0.000000 4.469141 6.311518 9.013492 7.817056 4.538432 3.579912 6.077754 3.295531 2.404765 5.024864 5.970034 6.819917 4.573590 5.682756 6.915006 5.832687 7.938906 3.397997 2.650950 1.480003 3.675092 0.000000 7.552801 5.876714 10.772831 9.878513 3.135405 2.412267 7.300112 4.473485 3.634803 6.958480 8.373296 8.444170 5.492175 6.066785 9.817845 7.837862 9.786667 3.235516 2.631024 3.696266 1.486243 5.137488 0.000000 4.131793 6.451563 8.673377 7.189810 4.522822 4.597101 5.801276 3.273798 3.562713 4.528596 5.889689 6.618246 4.281293 5.612058 6.763185 6.112945 7.522827 3.532615 3.253402 2.508115 4.449107 1.404131 5.814320 0.000000 4.733780 6.992717 9.268060 8.283473 5.790954 4.267868 6.685623 4.300919 2.945828 5.724487 6.058820 7.168424 5.509264 6.412535 6.787542 5.769266 8.296328 4.593938 3.789043 2.495668 4.639916 1.403886 6.107630 2.423329 0.000000 4.081815 7.234616 8.599128 7.063117 5.752785 5.886600 6.173293 4.258704 4.729146 4.826868 5.902914 6.780907 5.011704 6.280263 6.482480 6.322136 7.485419 4.779627 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685823 7.717184 9.193734 8.168382 6.792037 5.634495 7.006065 5.087343 4.285795 5.958301 6.067660 7.314242 6.089815 7.000462 6.504115 5.987494 8.257375 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369347 7.829825 8.863279 7.574244 6.778517 6.324326 6.768388 5.071945 5.023387 5.548267 5.990959 7.128075 5.873117 6.942133 6.346550 6.261146 7.861076 5.686775 5.348663 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708981 3.653517 6.685436 5.665848 3.177959 4.520973 3.488247 1.012986 4.038154 2.729840 3.870205 4.361981 2.101444 2.978354 5.174496 3.797593 5.620621 2.071269 2.577691 2.814799 3.837848 2.715343 4.876058 2.893601 3.491126 3.759560 4.233564 4.349182 0.000000 2.442738 4.161076 4.574156 2.682731 4.770218 7.807772 2.160940 3.325236 7.352929 1.087481 3.446194 3.056287 2.278106 2.956528 4.375692 4.591221 3.318431 4.441132 5.625340 6.039661 6.901562 5.555585 7.639089 4.804066 6.313749 4.933248 6.407314 5.771229 3.571736 0.000000 3.664896 2.970979 2.505408 3.245171 6.460498 8.958170 2.078015 4.927947 8.714860 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568133 2.177005 6.074617 7.113340 7.621557 8.082080 7.425733 8.555004 7.381472 7.736788 7.650245 7.989289 7.948559 4.878902 4.024764 0.000000 3.850384 3.087931 6.180970 4.746267 2.436231 6.206811 2.763912 2.064012 6.164480 2.234019 4.739845 4.208507 1.091820 2.223539 6.100999 5.234068 5.023220 2.564151 4.019634 4.952567 5.059560 5.106420 5.476292 4.655583 6.202697 5.440653 6.807158 6.475381 2.945742 2.511766 4.744190 0.000000 3.010241 6.055931 4.250996 4.477280 8.167946 9.313506 4.533036 5.945057 8.499759 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958402 7.264465 7.761117 7.502677 8.922254 6.634877 9.941325 6.578360 6.298245 6.188299 5.886632 5.827604 5.268931 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824192 3.861211 8.500937 10.185531 4.191199 6.458020 9.561697 4.711183 2.160433 2.832055 5.879589 5.183865 1.094032 2.786639 2.970080 7.781951 8.507188 8.517960 9.616716 7.854017 10.436490 7.780047 7.699021 7.553836 7.466718 7.392136 5.984188 5.161349 3.016840 6.774013 1.774277 0.000000 2.938696 5.908079 2.982552 2.915145 8.082508 9.973112 3.897946 6.003205 9.234972 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611983 7.366656 8.144926 8.087523 9.391341 7.238182 10.320389 6.875805 7.196429 6.457780 6.793916 6.411875 5.570053 4.089042 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128435 4.179319 5.053665 7.203799 8.473483 3.778235 5.328538 8.064404 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463843 7.038338 7.180080 7.919631 6.887115 8.596506 7.207083 6.762738 7.398427 6.963468 7.280089 4.836299 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581532 5.223770 5.457531 6.692980 7.353389 4.060119 4.591698 6.731022 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728256 6.036210 5.882082 6.990874 5.403980 7.913529 5.810937 5.102417 5.930170 5.235691 5.655430 3.835867 5.129470 3.645827 5.801254 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849528 4.855289 5.030364 5.480078 6.822008 2.928039 3.658965 6.502686 3.465140 2.193253 2.753126 3.570381 2.769768 3.481866 1.092793 4.278680 4.720086 5.306793 5.579115 6.185971 5.471085 6.859300 5.846080 5.583451 6.293236 6.047110 6.387318 3.220820 4.506192 2.641258 4.609482 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044023 6.120379 11.121680 10.426432 4.005378 2.676882 7.758941 5.106590 3.978567 7.560038 8.683294 8.796379 6.121413 6.481260 10.118227 7.967556 10.213386 4.007660 3.337705 4.238831 2.131388 5.692590 1.094062 6.542041 6.479171 7.903459 7.851284 8.481093 5.395501 8.332803 8.791419 6.221405 10.207650 10.662019 10.715642 8.635043 8.011201 6.964394 0.000000 8.389603 6.832045 11.691121 10.674156 3.692462 2.750676 8.173348 5.268060 4.020998 7.741350 9.327395 9.377426 6.269343 6.966686 10.762796 8.863265 10.666524 3.947781 3.297253 4.235476 2.129223 5.667160 1.095091 6.252438 6.690388 7.643886 8.005598 8.424349 5.714330 8.329500 9.535277 6.120036 10.880731 11.420418 11.213470 9.650637 8.923576 7.901705 1.768414 0.000000 7.230862 5.131335 10.119855 9.225604 2.434500 3.313929 6.642238 4.084423 4.363127 6.407776 7.966502 7.850570 4.876128 5.365376 9.458041 7.524535 9.142279 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511805 7.319102 7.780867 8.134453 4.668837 7.058812 7.932931 4.747095 9.697542 10.037792 9.921045 8.251180 7.747030 6.511502 1.789067 1.774684 0.000000 4.417105 6.250744 8.723196 7.090000 3.844033 4.607545 5.662009 3.022417 3.833278 4.362787 6.185404 6.667834 3.922150 5.392895 7.175134 6.508704 7.518687 3.066148 3.033818 2.723573 4.229554 2.160701 5.450133 1.085069 3.408167 2.151644 3.879257 3.401971 2.994368 4.520777 7.437234 4.052921 7.142210 8.174781 7.218741 7.597560 6.373241 6.135841 6.305476 5.798430 5.471132 0.000000 5.368606 7.189129 9.731075 8.946926 6.150664 3.998347 7.169399 4.773799 2.745388 6.372150 6.450427 7.592074 6.043782 6.775401 7.199570 5.904289 8.829212 4.956756 3.974887 2.693358 4.567793 2.154076 5.980815 3.404155 1.084873 3.877859 2.156806 3.404427 3.949183 7.074643 8.032450 6.786109 6.663764 8.020084 7.739439 6.812341 5.164686 5.662275 6.175987 6.600783 6.494546 4.301900 0.000000 4.324668 7.612863 8.581887 6.850080 6.093560 6.724049 6.311705 4.714860 5.644694 4.887409 6.198822 6.942009 5.228152 6.562257 6.691266 6.846287 7.442061 5.266356 5.314088 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373683 4.750817 7.894964 5.513061 6.486964 7.780847 6.489020 7.909320 6.558497 6.868271 8.637673 8.240225 7.880301 2.471967 4.963366 0.000000 5.295461 8.406994 9.607101 8.760097 7.764654 6.329412 7.697379 5.996364 4.977018 6.746084 6.466408 7.837761 6.967995 7.744408 6.718750 6.278803 8.766717 6.556678 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081222 7.226802 8.462460 7.752537 5.956518 7.619734 7.064150 7.162596 5.395507 6.454245 8.551798 8.830822 8.630201 4.964877 2.481111 4.302582 0.000000 4.791727 8.592280 9.039692 7.753919 7.744674 7.399220 7.311106 5.974517 6.082192 6.093837 6.340024 7.528469 6.630303 7.652285 6.447153 6.739261 8.094512 6.678889 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253613 6.201658 8.396127 7.230489 5.854390 7.491385 6.399195 7.704719 6.105120 7.015340 9.563238 9.499362 9.193080 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.537,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.254,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309828 0.000000 4.638647 5.243726 0.000000 3.597643 5.028259 2.267295 0.000000 5.388949 3.982741 8.327571 7.102755 0.000000 7.142247 6.804396 11.075423 10.126934 4.248998 0.000000 2.634602 2.377793 3.561927 2.762413 4.772612 7.734968 0.000000 3.199211 3.258696 6.742781 5.592442 2.275910 4.577168 3.290582 0.000000 6.431032 6.948476 10.674019 9.661678 4.625239 1.404520 7.481196 4.340925 0.000000 1.851564 3.293842 4.473808 3.037354 4.290470 7.110013 1.460854 2.571361 6.691823 0.000000 1.897130 3.940026 3.309004 3.276947 6.362403 8.193766 2.419780 4.298643 7.631879 2.744691 0.000000 2.766846 3.215560 2.382164 2.402593 6.131002 8.697580 1.458099 4.434685 8.336698 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405988 2.781077 5.944650 2.111065 1.433586 5.772227 1.561893 3.779813 3.463976 0.000000 3.304528 1.214221 4.758655 4.116506 3.715158 6.739996 1.382108 2.569830 6.688957 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177055 3.505778 7.818466 9.449817 3.735911 5.692531 8.750974 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357389 4.709823 6.351996 7.606892 3.191688 4.352910 7.128446 3.663746 1.537148 2.560011 4.179797 3.469868 2.515956 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062042 2.501803 5.631324 9.645188 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544175 3.891553 7.984827 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627491 5.682832 2.443543 3.495057 7.041083 5.535112 6.880628 0.000000 5.252068 5.022022 9.098608 8.000447 2.379785 2.218736 5.666357 2.420079 2.275991 4.966743 6.403790 6.744858 3.769562 4.738046 7.733186 6.091388 8.022444 1.486745 0.000000 5.220727 5.959462 9.487290 8.381729 3.720823 2.171061 6.267821 3.112667 1.317485 5.405239 6.519616 7.166642 4.535731 5.556005 7.670855 6.184228 8.420211 2.675332 1.440424 0.000000 6.543693 5.723899 10.210003 9.227133 2.964080 1.344400 6.762614 3.643948 2.248747 6.214948 7.546437 7.840247 4.903177 5.682842 8.908086 7.057881 9.179957 2.525234 1.374048 2.216952 0.000000 4.469154 6.311530 9.013508 7.817067 4.538432 3.579911 6.077767 3.295540 2.404764 5.024872 5.970054 6.819933 4.573598 5.682767 6.915025 5.832714 7.938921 3.398000 2.650950 1.480003 3.675092 0.000000 7.552806 5.876728 10.772842 9.878511 3.135406 2.412268 7.300117 4.473481 3.634803 6.958477 8.373314 8.444181 5.492171 6.066791 9.817863 7.837893 9.786673 3.235514 2.631024 3.696266 1.486243 5.137488 0.000000 4.131777 6.451554 8.673362 7.189794 4.522811 4.597104 5.801263 3.273793 3.562718 4.528580 5.889678 6.618233 4.281283 5.612047 6.763172 6.112941 7.522811 3.532606 3.253398 2.508115 4.449106 1.404131 5.814319 0.000000 4.733820 6.992749 9.268107 8.283513 5.790963 4.267863 6.685660 4.300943 2.945820 5.724519 6.058870 7.168469 5.509291 6.412567 6.787594 5.769322 8.296372 4.593951 3.789048 2.495667 4.639917 1.403886 6.107633 2.423329 0.000000 4.081802 7.234609 8.599114 7.063104 5.752777 5.886603 6.173284 4.258704 4.729150 4.826858 5.902902 6.780895 5.011700 6.280256 6.482464 6.322128 7.485406 4.779622 4.618600 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685865 7.717214 9.193783 8.168427 6.792046 5.634491 7.006104 5.087367 4.285789 5.958335 6.067710 7.314288 6.089843 7.000494 6.504168 5.987544 8.257422 5.607044 5.009210 3.777656 5.969534 2.426678 7.439680 2.794281 1.394350 2.418139 0.000000 4.369365 7.829837 8.863299 7.574264 6.778518 6.324325 6.768405 5.071959 5.023387 5.548283 5.990978 7.128093 5.873132 6.942147 6.346568 6.261164 7.861095 5.686780 5.348664 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708990 3.653512 6.685443 5.665856 3.177958 4.520973 3.488251 1.012986 4.038159 2.729845 3.870216 4.361987 2.101444 2.978352 5.174507 3.797604 5.620629 2.071269 2.577692 2.814805 3.837846 2.715357 4.876053 2.893599 3.491157 3.759564 4.233594 4.349201 0.000000 2.442739 4.161077 4.574155 2.682730 4.770205 7.807767 2.160940 3.325236 7.352928 1.087480 3.446193 3.056287 2.278106 2.956529 4.375688 4.591221 3.318430 4.441124 5.625335 6.039660 6.901555 5.555590 7.639080 4.804049 6.313776 4.933237 6.407346 5.771245 3.571742 0.000000 3.664896 2.970978 2.505408 3.245171 6.460511 8.958191 2.078015 4.927951 8.714881 3.368519 2.188506 1.092690 4.011143 2.763951 3.128965 2.568132 2.177005 6.074629 7.113356 7.621575 8.082098 7.425751 8.555022 7.381460 7.736835 7.650234 7.989334 7.948577 4.878907 4.024763 0.000000 3.850384 3.087931 6.180967 4.746263 2.436222 6.206805 2.763910 2.064010 6.164478 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234072 5.023216 2.564145 4.019630 4.952567 5.059552 5.106427 5.476280 4.655576 6.202719 5.440653 6.807183 6.475396 2.945743 2.511765 4.744188 0.000000 3.010241 6.055931 4.250996 4.477281 8.167955 9.313534 4.533036 5.945065 8.499788 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264477 7.761135 7.502700 8.922277 6.634899 9.941347 6.578349 6.298299 6.188284 5.886687 5.827622 5.268944 5.001355 4.040965 6.660081 0.000000 3.774482 5.659901 2.824190 3.861209 8.500948 10.185560 4.191199 6.458027 9.561727 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781963 8.507207 8.517984 9.616740 7.854039 10.436514 7.780035 7.699076 7.553821 7.466773 7.392154 5.984199 5.161346 3.016841 6.774012 1.774277 0.000000 2.938696 5.908078 2.982553 2.915145 8.082508 9.973128 3.897945 6.003208 9.234991 3.939039 2.181423 2.864346 5.371652 5.100158 1.091261 3.476098 2.611984 7.366660 8.144935 8.087537 9.391353 7.238197 10.320399 6.875788 7.196475 6.457761 6.793966 6.411891 5.570063 4.089038 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128437 4.179317 5.053664 7.203825 8.473523 3.778237 5.328550 8.064443 4.521231 2.167101 2.858638 5.048274 4.087727 2.729771 1.096631 4.038302 6.463866 7.038368 7.180113 7.919667 6.887143 8.596543 7.207079 6.762796 7.398419 6.963519 7.280107 4.836310 5.400485 2.499362 6.057361 3.005474 2.549831 3.757161 0.000000 2.964073 4.581533 5.223768 5.457532 6.693004 7.353429 4.060120 4.591711 6.731062 4.223504 2.183084 3.519104 4.713211 4.277446 2.784023 1.094014 4.756720 5.728279 6.036240 5.882116 6.990909 5.404010 7.913564 5.810935 5.102476 5.930163 5.235743 5.655448 3.835880 5.129471 3.645826 5.801258 2.537299 3.187614 3.766933 1.771938 0.000000 3.037183 2.849529 4.855288 5.030365 5.480106 6.822044 2.928041 3.658978 6.502721 3.465143 2.193253 2.753126 3.570388 2.769771 3.481866 1.092793 4.278680 4.720111 5.306823 5.579146 6.186005 5.471112 6.859333 5.846078 5.583503 6.293231 6.047155 6.387335 3.220830 4.506195 2.641257 4.609488 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044030 6.120392 11.121695 10.426434 4.005380 2.676883 7.758948 5.106585 3.978568 7.560037 8.683316 8.796395 6.121409 6.481267 10.118250 7.967592 10.213396 4.007658 3.337705 4.238831 2.131388 5.692590 1.094062 6.542039 6.479175 7.903458 7.851287 8.481094 5.395495 8.332796 8.791440 6.221393 10.207677 10.662049 10.715658 8.635085 8.011240 6.964430 0.000000 8.389606 6.832058 11.691128 10.674151 3.692460 2.750676 8.173351 5.268057 4.020997 7.741346 9.327411 9.377436 6.269339 6.966692 10.762812 8.863295 10.666527 3.947779 3.297253 4.235476 2.129223 5.667160 1.095091 6.252439 6.690386 7.643887 8.005596 8.424348 5.714327 8.329488 9.535292 6.120024 10.880751 11.420439 11.213478 9.650673 8.923611 7.901738 1.768414 0.000000 7.230865 5.131349 10.119862 9.225599 2.434502 3.313930 6.642241 4.084418 4.363127 6.407771 7.966517 7.850579 4.876122 5.365382 9.458055 7.524563 9.142282 2.860966 2.801679 4.118960 2.115801 5.449081 1.088696 5.950334 6.511811 7.319100 7.780873 8.134455 4.668831 7.058801 7.932946 4.747082 9.697559 10.037811 9.921052 8.251213 7.747061 6.511532 1.789067 1.774683 0.000000 4.417068 6.250718 8.723156 7.089957 3.844009 4.607551 5.661972 3.022394 3.833288 4.362747 6.185371 6.667797 3.922118 5.392864 7.175099 6.508681 7.518646 3.066127 3.033810 2.723574 4.229554 2.160701 5.450130 1.085069 3.408168 2.151644 3.879257 3.401970 2.994349 4.520734 7.437199 4.052895 7.142179 8.174747 7.218700 7.597537 6.373223 6.135823 6.305473 5.798434 5.471124 0.000000 5.368659 7.189174 9.731142 8.946981 6.150679 3.998338 7.169450 4.773829 2.745373 6.372192 6.450497 7.592138 6.043817 6.775446 7.199644 5.904367 8.829274 4.956774 3.974894 2.693357 4.567795 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949220 7.074680 8.032517 6.786137 6.663841 8.020162 7.739506 6.812423 5.164770 5.662347 6.175993 6.600780 6.494556 4.301900 0.000000 4.324633 7.612842 8.581847 6.850043 6.093545 6.724052 6.311676 4.714851 5.644700 4.887381 6.198787 6.941974 5.228135 6.562235 6.691224 6.846259 7.442023 5.266346 5.314083 4.655317 6.549654 3.407442 7.854918 2.149591 3.878514 1.085537 3.403286 2.157446 4.373677 4.750787 7.894930 5.513051 6.486923 7.780805 6.488974 7.909290 6.558470 6.868248 8.637670 8.240227 7.880296 2.471966 4.963365 0.000000 5.295518 8.407035 9.607172 8.760161 7.764667 6.329406 7.697433 5.996394 4.977009 6.746131 6.466477 7.837825 6.968031 7.744452 6.718826 6.278872 8.766785 6.556694 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403386 1.085622 2.157133 5.081258 7.226846 8.462524 7.752569 5.956598 7.619813 7.064224 7.162668 5.395579 6.454305 8.551803 8.830819 8.630210 4.964877 2.481110 4.302582 0.000000 4.791744 8.592291 9.039712 7.753943 7.744675 7.399219 7.311124 5.974531 6.082191 6.093855 6.340041 7.528487 6.630318 7.652299 6.447169 6.739275 8.094533 6.678893 6.417583 5.368536 7.553696 3.889326 8.996673 3.403321 3.402761 2.156327 2.156504 1.085707 5.253632 6.201677 8.396144 7.230507 5.854405 7.491401 6.399212 7.704733 6.105133 7.015354 9.563239 9.499361 9.193082 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8198;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3194,.2327,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8807;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309832 0.000000 4.638645 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388950 3.982716 8.327567 7.102763 0.000000 7.142237 6.804381 11.075405 10.126928 4.248999 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734958 0.000000 3.199207 3.258695 6.742777 5.592440 2.275910 4.577168 3.290579 0.000000 6.431019 6.948462 10.673999 9.661668 4.625241 1.404520 7.481183 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290474 7.110011 1.460853 2.571360 6.691818 0.000000 1.897130 3.940027 3.309004 3.276946 6.362391 8.193740 2.419779 4.298635 7.631851 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697561 1.458099 4.434680 8.336678 2.490914 1.578789 0.000000 2.943054 2.578178 5.641190 4.405990 2.781077 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758655 4.116506 3.715144 6.739986 1.382108 2.569829 6.688946 2.089032 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177055 3.505778 7.818458 9.449790 3.735911 5.692524 8.750945 3.948463 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733980 4.357391 4.709822 6.351969 7.606851 3.191686 4.352897 7.128406 3.663744 1.537148 2.560011 4.179792 3.469866 2.515957 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062029 2.501804 5.631320 9.645172 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544173 3.891538 7.984821 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627478 5.682823 2.443544 3.495048 7.041072 5.535087 6.880624 0.000000 5.252063 5.022008 9.098597 8.000446 2.379786 2.218736 5.666349 2.420078 2.275991 4.966743 6.403771 6.744845 3.769561 4.738036 7.733168 6.091357 8.022436 1.486745 0.000000 5.220716 5.959448 9.487274 8.381722 3.720824 2.171061 6.267810 3.112662 1.317485 5.405234 6.519594 7.166625 4.535727 5.555994 7.670832 6.184193 8.420198 2.675331 1.440424 0.000000 6.543687 5.723884 10.209989 9.227132 2.964080 1.344400 6.762607 3.643950 2.248746 6.214949 7.546416 7.840232 4.903179 5.682833 8.908064 7.057844 9.179948 2.525235 1.374048 2.216952 0.000000 4.469140 6.311517 9.013490 7.817055 4.538432 3.579912 6.077753 3.295529 2.404765 5.024863 5.970031 6.819915 4.573589 5.682754 6.915003 5.832683 7.938905 3.397997 2.650950 1.480003 3.675092 0.000000 7.552801 5.876712 10.772830 9.878513 3.135405 2.412267 7.300112 4.473486 3.634803 6.958480 8.373294 8.444168 5.492175 6.066784 9.817843 7.837857 9.786667 3.235516 2.631024 3.696266 1.486243 5.137488 0.000000 4.131795 6.451564 8.673380 7.189813 4.522824 4.597101 5.801278 3.273799 3.562712 4.528598 5.889691 6.618248 4.281295 5.612059 6.763187 6.112946 7.522829 3.532616 3.253403 2.508115 4.449107 1.404131 5.814320 0.000000 4.733775 6.992713 9.268054 8.283468 5.790953 4.267869 6.685618 4.300916 2.945829 5.724483 6.058814 7.168418 5.509261 6.412531 6.787536 5.769259 8.296322 4.593936 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081818 7.234617 8.599131 7.063119 5.752787 5.886600 6.173295 4.258705 4.729145 4.826870 5.902916 6.780909 5.011705 6.280265 6.482483 6.322137 7.485421 4.779628 4.618603 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685817 7.717180 9.193728 8.168377 6.792036 5.634496 7.006060 5.087340 4.285796 5.958296 6.067654 7.314236 6.089812 7.000458 6.504108 5.987488 8.257369 5.607031 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369346 7.829824 8.863277 7.574242 6.778517 6.324326 6.768387 5.071944 5.023388 5.548265 5.990957 7.128073 5.873116 6.942131 6.346548 6.261144 7.861074 5.686775 5.348663 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708980 3.653518 6.685435 5.665847 3.177959 4.520973 3.488246 1.012986 4.038153 2.729839 3.870204 4.361980 2.101444 2.978354 5.174495 3.797592 5.620620 2.071269 2.577691 2.814798 3.837848 2.715341 4.876058 2.893601 3.491122 3.759559 4.233560 4.349180 0.000000 2.442738 4.161076 4.574156 2.682731 4.770219 7.807772 2.160940 3.325236 7.352929 1.087481 3.446194 3.056288 2.278106 2.956528 4.375692 4.591220 3.318431 4.441132 5.625341 6.039661 6.901562 5.555585 7.639090 4.804069 6.313746 4.933250 6.407310 5.771227 3.571735 0.000000 3.664896 2.970979 2.505408 3.245171 6.460496 8.958167 2.078015 4.927946 8.714857 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568133 2.177005 6.074616 7.113338 7.621555 8.082077 7.425731 8.555002 7.381474 7.736782 7.650247 7.989283 7.948557 4.878901 4.024764 0.000000 3.850384 3.087932 6.180971 4.746268 2.436232 6.206812 2.763912 2.064012 6.164480 2.234019 4.739845 4.208508 1.091820 2.223539 6.100999 5.234067 5.023220 2.564152 4.019635 4.952567 5.059561 5.106420 5.476294 4.655584 6.202694 5.440653 6.807155 6.475379 2.945742 2.511766 4.744190 0.000000 3.010241 6.055931 4.250996 4.477281 8.167944 9.313503 4.533036 5.945056 8.499756 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958402 7.264464 7.761114 7.502675 8.922251 6.634875 9.941322 6.578361 6.298238 6.188302 5.886625 5.827603 5.268930 5.001358 4.040964 6.660081 0.000000 3.774482 5.659900 2.824192 3.861211 8.500935 10.185527 4.191199 6.458019 9.561693 4.711183 2.160433 2.832055 5.879589 5.183865 1.094032 2.786639 2.970081 7.781949 8.507186 8.517958 9.616713 7.854015 10.436487 7.780049 7.699014 7.553839 7.466712 7.392134 5.984187 5.161350 3.016840 6.774013 1.774277 0.000000 2.938696 5.908079 2.982552 2.915145 8.082508 9.973110 3.897946 6.003204 9.234970 3.939042 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611983 7.366656 8.144925 8.087521 9.391339 7.238181 10.320387 6.875807 7.196423 6.457783 6.793910 6.411873 5.570052 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128434 4.179320 5.053665 7.203795 8.473477 3.778235 5.328536 8.064399 4.521229 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463839 7.038334 7.180076 7.919626 6.887112 8.596501 7.207083 6.762731 7.398428 6.963461 7.280087 4.836298 5.400484 2.499362 6.057357 3.005474 2.549831 3.757162 0.000000 2.964073 4.581532 5.223770 5.457531 6.692977 7.353384 4.060119 4.591696 6.731017 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728253 6.036206 5.882077 6.990869 5.403976 7.913525 5.810937 5.102409 5.930171 5.235684 5.655428 3.835866 5.129470 3.645827 5.801253 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849528 4.855289 5.030363 5.480073 6.822003 2.928038 3.658963 6.502682 3.465139 2.193253 2.753126 3.570380 2.769767 3.481866 1.092793 4.278680 4.720082 5.306789 5.579110 6.185967 5.471081 6.859295 5.846080 5.583444 6.293237 6.047104 6.387316 3.220819 4.506192 2.641258 4.609481 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044023 6.120377 11.121677 10.426432 4.005377 2.676882 7.758940 5.106591 3.978567 7.560038 8.683291 8.796377 6.121413 6.481259 10.118223 7.967551 10.213384 4.007660 3.337705 4.238830 2.131388 5.692590 1.094062 6.542041 6.479171 7.903459 7.851283 8.481093 5.395502 8.332804 8.791416 6.221407 10.207646 10.662015 10.715640 8.635037 8.011196 6.964389 0.000000 8.389603 6.832043 11.691120 10.674157 3.692463 2.750676 8.173348 5.268060 4.020998 7.741350 9.327393 9.377425 6.269344 6.966686 10.762794 8.863260 10.666524 3.947781 3.297253 4.235476 2.129223 5.667160 1.095092 6.252438 6.690388 7.643886 8.005598 8.424349 5.714331 8.329502 9.535275 6.120038 10.880729 11.420416 11.213470 9.650632 8.923571 7.901701 1.768414 0.000000 7.230862 5.131333 10.119854 9.225604 2.434499 3.313929 6.642238 4.084424 4.363127 6.407776 7.966501 7.850569 4.876128 5.365375 9.458039 7.524531 9.142279 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950338 6.511804 7.319103 7.780866 8.134452 4.668838 7.058813 7.932929 4.747097 9.697540 10.037790 9.921044 8.251176 7.747026 6.511497 1.789067 1.774684 0.000000 4.417111 6.250748 8.723202 7.090006 3.844037 4.607544 5.662014 3.022420 3.833277 4.362792 6.185409 6.667839 3.922154 5.392899 7.175140 6.508707 7.518693 3.066151 3.033819 2.723573 4.229555 2.160701 5.450133 1.085069 3.408167 2.151644 3.879257 3.401971 2.994371 4.520783 7.437238 4.052925 7.142214 8.174786 7.218747 7.597563 6.373243 6.135844 6.305477 5.798430 5.471133 0.000000 5.368600 7.189123 9.731067 8.946919 6.150662 3.998348 7.169392 4.773795 2.745390 6.372144 6.450418 7.592066 6.043778 6.775395 7.199561 5.904278 8.829204 4.956753 3.974885 2.693358 4.567792 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949179 7.074639 8.032442 6.786106 6.663755 8.020074 7.739431 6.812330 5.164675 5.662265 6.175986 6.600783 6.494545 4.301900 0.000000 4.324673 7.612866 8.581893 6.850086 6.093562 6.724048 6.311710 4.714862 5.644693 4.887414 6.198828 6.942014 5.228154 6.562261 6.691272 6.846291 7.442067 5.266358 5.314089 4.655317 6.549655 3.407442 7.854921 2.149591 3.878514 1.085537 3.403286 2.157446 4.373684 4.750822 7.894968 5.513063 6.486970 7.780853 6.489027 7.909324 6.558501 6.868274 8.637673 8.240225 7.880302 2.471967 4.963366 0.000000 5.295453 8.406989 9.607092 8.760089 7.764652 6.329413 7.697373 5.996360 4.977019 6.746078 6.466399 7.837753 6.967990 7.744402 6.718740 6.278794 8.766709 6.556676 5.909132 4.644165 6.780487 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081217 7.226796 8.462451 7.752533 5.956508 7.619725 7.064141 7.162587 5.395498 6.454238 8.551797 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791725 8.592278 9.039690 7.753917 7.744674 7.399220 7.311105 5.974515 6.082192 6.093835 6.340022 7.528467 6.630301 7.652283 6.447151 6.739259 8.094510 6.678888 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253610 6.201656 8.396125 7.230487 5.854389 7.491384 6.399194 7.704718 6.105119 7.015339 9.563238 9.499362 9.193080 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6873,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3598,1.923;4.4507,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6467;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.537,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.254,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309829 0.000000 4.638647 5.243726 0.000000 3.597642 5.028259 2.267295 0.000000 5.388949 3.982734 8.327570 7.102756 0.000000 7.142245 6.804392 11.075419 10.126932 4.248998 0.000000 2.634602 2.377793 3.561927 2.762413 4.772611 7.734966 0.000000 3.199210 3.258696 6.742780 5.592442 2.275910 4.577168 3.290581 0.000000 6.431030 6.948472 10.674014 9.661676 4.625240 1.404520 7.481193 4.340924 0.000000 1.851564 3.293842 4.473808 3.037353 4.290471 7.110013 1.460854 2.571361 6.691822 0.000000 1.897130 3.940026 3.309004 3.276947 6.362400 8.193761 2.419780 4.298642 7.631873 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130999 8.697575 1.458099 4.434684 8.336693 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781077 5.944650 2.111065 1.433586 5.772227 1.561893 3.779813 3.463975 0.000000 3.304528 1.214221 4.758655 4.116506 3.715155 6.739993 1.382108 2.569830 6.688954 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177055 3.505777 7.818464 9.449812 3.735911 5.692529 8.750967 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357390 4.709823 6.351990 7.606883 3.191688 4.352908 7.128437 3.663746 1.537148 2.560012 4.179796 3.469868 2.515956 0.000000 3.602786 4.516614 1.256072 1.258200 7.229203 10.062039 2.501803 5.631323 9.645185 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544174 3.891549 7.984825 6.810814 1.235257 3.643650 4.453909 1.363587 3.730521 3.818780 5.627488 5.682830 2.443543 3.495055 7.041080 5.535106 6.880627 0.000000 5.252067 5.022018 9.098605 8.000447 2.379785 2.218736 5.666355 2.420078 2.275991 4.966743 6.403786 6.744855 3.769561 4.738043 7.733182 6.091381 8.022443 1.486745 0.000000 5.220725 5.959458 9.487286 8.381728 3.720824 2.171061 6.267819 3.112666 1.317485 5.405238 6.519611 7.166638 4.535730 5.556002 7.670850 6.184220 8.420208 2.675332 1.440424 0.000000 6.543692 5.723895 10.210000 9.227133 2.964080 1.344400 6.762613 3.643949 2.248747 6.214948 7.546432 7.840244 4.903177 5.682839 8.908082 7.057873 9.179955 2.525235 1.374048 2.216952 0.000000 4.469151 6.311526 9.013504 7.817065 4.538432 3.579911 6.077764 3.295537 2.404765 5.024870 5.970048 6.819929 4.573596 5.682764 6.915020 5.832706 7.938917 3.397999 2.650950 1.480003 3.675092 0.000000 7.552805 5.876724 10.772839 9.878511 3.135405 2.412268 7.300116 4.473482 3.634803 6.958478 8.373310 8.444178 5.492172 6.066790 9.817859 7.837886 9.786672 3.235514 2.631024 3.696266 1.486243 5.137488 0.000000 4.131782 6.451557 8.673367 7.189799 4.522815 4.597103 5.801267 3.273794 3.562717 4.528585 5.889681 6.618237 4.281287 5.612051 6.763176 6.112942 7.522816 3.532609 3.253399 2.508115 4.449106 1.404131 5.814319 0.000000 4.733809 6.992739 9.268094 8.283502 5.790961 4.267864 6.685650 4.300936 2.945822 5.724510 6.058856 7.168456 5.509283 6.412558 6.787580 5.769306 8.296360 4.593947 3.789047 2.495668 4.639917 1.403886 6.107632 2.423329 0.000000 4.081806 7.234611 8.599119 7.063109 5.752780 5.886602 6.173287 4.258704 4.729148 4.826861 5.902905 6.780899 5.011702 6.280258 6.482468 6.322129 7.485410 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685854 7.717204 9.193770 8.168415 6.792043 5.634492 7.006093 5.087360 4.285791 5.958326 6.067695 7.314275 6.089835 7.000484 6.504153 5.987529 8.257410 5.607041 5.009209 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369360 7.829833 8.863294 7.574259 6.778518 6.324325 6.768401 5.071955 5.023387 5.548279 5.990972 7.128088 5.873128 6.942143 6.346562 6.261158 7.861091 5.686779 5.348664 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708988 3.653513 6.685442 5.665854 3.177958 4.520973 3.488250 1.012986 4.038158 2.729844 3.870213 4.361986 2.101444 2.978352 5.174505 3.797602 5.620627 2.071269 2.577692 2.814804 3.837847 2.715353 4.876054 2.893599 3.491148 3.759563 4.233585 4.349196 0.000000 2.442739 4.161076 4.574155 2.682731 4.770208 7.807769 2.160940 3.325236 7.352929 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318431 4.441126 5.625336 6.039660 6.901557 5.555589 7.639082 4.804055 6.313769 4.933241 6.407338 5.771241 3.571740 0.000000 3.664896 2.970978 2.505408 3.245171 6.460507 8.958185 2.078015 4.927950 8.714876 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074626 7.113352 7.621570 8.082093 7.425746 8.555017 7.381464 7.736821 7.650237 7.989321 7.948572 4.878905 4.024764 0.000000 3.850384 3.087931 6.180967 4.746264 2.436224 6.206806 2.763910 2.064011 6.164478 2.234018 4.739845 4.208506 1.091820 2.223538 6.100998 5.234071 5.023217 2.564147 4.019631 4.952567 5.059554 5.106426 5.476283 4.655579 6.202713 5.440654 6.807177 6.475393 2.945743 2.511765 4.744188 0.000000 3.010241 6.055931 4.250996 4.477281 8.167953 9.313528 4.533036 5.945063 8.499781 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264474 7.761131 7.502695 8.922272 6.634893 9.941342 6.578352 6.298285 6.188288 5.886672 5.827616 5.268941 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824191 3.861209 8.500945 10.185553 4.191199 6.458026 9.561719 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781960 8.507203 8.517978 9.616734 7.854034 10.436508 7.780039 7.699061 7.553825 7.466757 7.392148 5.984196 5.161347 3.016841 6.774012 1.774277 0.000000 2.938696 5.908078 2.982553 2.915145 8.082508 9.973125 3.897945 6.003207 9.234987 3.939039 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611984 7.366659 8.144933 8.087534 9.391350 7.238194 10.320397 6.875793 7.196463 6.457767 6.793952 6.411887 5.570061 4.089039 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128436 4.179317 5.053664 7.203818 8.473513 3.778236 5.328547 8.064433 4.521231 2.167101 2.858638 5.048273 4.087726 2.729771 1.096631 4.038302 6.463860 7.038361 7.180104 7.919658 6.887135 8.596534 7.207080 6.762779 7.398420 6.963504 7.280101 4.836307 5.400485 2.499362 6.057361 3.005474 2.549831 3.757161 0.000000 2.964073 4.581533 5.223769 5.457532 6.692998 7.353420 4.060120 4.591708 6.731052 4.223504 2.183084 3.519104 4.713210 4.277445 2.784023 1.094014 4.756720 5.728274 6.036233 5.882107 6.990901 5.404001 7.913556 5.810936 5.102459 5.930164 5.235727 5.655442 3.835877 5.129471 3.645827 5.801257 2.537299 3.187614 3.766933 1.771938 0.000000 3.037183 2.849529 4.855288 5.030364 5.480099 6.822035 2.928041 3.658975 6.502712 3.465142 2.193253 2.753126 3.570386 2.769770 3.481866 1.092793 4.278680 4.720105 5.306816 5.579137 6.185997 5.471104 6.859325 5.846079 5.583488 6.293232 6.047141 6.387329 3.220827 4.506194 2.641257 4.609487 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044029 6.120389 11.121691 10.426434 4.005379 2.676882 7.758947 5.106587 3.978567 7.560038 8.683311 8.796391 6.121410 6.481265 10.118245 7.967584 10.213394 4.007659 3.337705 4.238831 2.131388 5.692590 1.094062 6.542040 6.479174 7.903458 7.851286 8.481094 5.395497 8.332798 8.791435 6.221396 10.207671 10.662042 10.715655 8.635075 8.011232 6.964422 0.000000 8.389605 6.832054 11.691126 10.674152 3.692460 2.750676 8.173350 5.268057 4.020998 7.741347 9.327407 9.377433 6.269339 6.966690 10.762809 8.863288 10.666526 3.947779 3.297253 4.235476 2.129223 5.667160 1.095091 6.252439 6.690387 7.643887 8.005597 8.424349 5.714328 8.329491 9.535288 6.120027 10.880746 11.420434 11.213476 9.650664 8.923602 7.901730 1.768414 0.000000 7.230864 5.131345 10.119860 9.225600 2.434501 3.313930 6.642240 4.084420 4.363127 6.407773 7.966514 7.850577 4.876124 5.365380 9.458052 7.524557 9.142281 2.860966 2.801679 4.118959 2.115801 5.449081 1.088696 5.950335 6.511809 7.319101 7.780871 8.134454 4.668833 7.058804 7.932942 4.747086 9.697555 10.037807 9.921050 8.251205 7.747053 6.511525 1.789067 1.774684 0.000000 4.417079 6.250726 8.723168 7.089970 3.844017 4.607549 5.661983 3.022400 3.833285 4.362759 6.185381 6.667808 3.922128 5.392873 7.175109 6.508688 7.518659 3.066134 3.033812 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994355 4.520747 7.437209 4.052903 7.142188 8.174757 7.218712 7.597544 6.373228 6.135828 6.305474 5.798433 5.471127 0.000000 5.368645 7.189160 9.731123 8.946966 6.150674 3.998341 7.169436 4.773820 2.745378 6.372181 6.450478 7.592120 6.043807 6.775432 7.199624 5.904345 8.829257 4.956769 3.974892 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949209 7.074670 8.032498 6.786129 6.663820 8.020141 7.739488 6.812399 5.164747 5.662326 6.175991 6.600781 6.494553 4.301900 0.000000 4.324643 7.612848 8.581859 6.850055 6.093550 6.724051 6.311685 4.714854 5.644698 4.887390 6.198796 6.941984 5.228140 6.562242 6.691235 6.846266 7.442034 5.266349 5.314085 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373679 4.750797 7.894940 5.513055 6.486934 7.780817 6.488987 7.909298 6.558477 6.868254 8.637671 8.240226 7.880298 2.471967 4.963366 0.000000 5.295502 8.407022 9.607152 8.760144 7.764663 6.329408 7.697418 5.996385 4.977011 6.746118 6.466457 7.837807 6.968021 7.744439 6.718805 6.278851 8.766766 6.556690 5.909137 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081247 7.226834 8.462505 7.752560 5.956576 7.619791 7.064204 7.162646 5.395557 6.454287 8.551801 8.830820 8.630207 4.964877 2.481111 4.302582 0.000000 4.791739 8.592287 9.039707 7.753937 7.744676 7.399219 7.311119 5.974527 6.082191 6.093851 6.340035 7.528481 6.630314 7.652295 6.447164 6.739270 8.094528 6.678892 6.417583 5.368536 7.553696 3.889326 8.996673 3.403321 3.402761 2.156327 2.156504 1.085707 5.253626 6.201673 8.396139 7.230503 5.854400 7.491396 6.399208 7.704728 6.105127 7.015349 9.563239 9.499362 9.193082 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133972 0.0914604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8807;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309831 0.000000 4.638645 5.243726 0.000000 3.597639 5.028259 2.267295 0.000000 5.388950 3.982719 8.327568 7.102761 0.000000 7.142238 6.804383 11.075407 10.126929 4.248999 0.000000 2.634602 2.377793 3.561927 2.762413 4.772608 7.734959 0.000000 3.199208 3.258696 6.742777 5.592440 2.275910 4.577168 3.290579 0.000000 6.431020 6.948463 10.674001 9.661669 4.625241 1.404520 7.481184 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290474 7.110012 1.460853 2.571360 6.691818 0.000000 1.897130 3.940027 3.309004 3.276946 6.362393 8.193744 2.419779 4.298636 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697563 1.458099 4.434681 8.336680 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781077 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758655 4.116506 3.715146 6.739988 1.382108 2.569829 6.688947 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177055 3.505778 7.818459 9.449793 3.735911 5.692524 8.750948 3.948463 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733980 4.357391 4.709822 6.351973 7.606856 3.191686 4.352899 7.128411 3.663744 1.537148 2.560012 4.179793 3.469866 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062031 2.501803 5.631321 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882145 3.898999 0.000000 4.544173 3.891540 7.984821 6.810816 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627480 5.682824 2.443544 3.495049 7.041073 5.535090 6.880624 0.000000 5.252063 5.022009 9.098598 8.000446 2.379786 2.218736 5.666350 2.420078 2.275991 4.966743 6.403774 6.744846 3.769561 4.738038 7.733170 6.091361 8.022437 1.486745 0.000000 5.220717 5.959449 9.487275 8.381722 3.720824 2.171061 6.267811 3.112662 1.317485 5.405235 6.519596 7.166626 4.535728 5.555995 7.670834 6.184197 8.420199 2.675331 1.440424 0.000000 6.543688 5.723886 10.209991 9.227132 2.964080 1.344400 6.762608 3.643950 2.248746 6.214949 7.546419 7.840235 4.903178 5.682834 8.908067 7.057849 9.179949 2.525235 1.374048 2.216952 0.000000 4.469140 6.311518 9.013491 7.817056 4.538432 3.579912 6.077754 3.295530 2.404765 5.024863 5.970033 6.819916 4.573590 5.682755 6.915005 5.832686 7.938906 3.397997 2.650950 1.480003 3.675091 0.000000 7.552802 5.876715 10.772832 9.878513 3.135405 2.412267 7.300113 4.473486 3.634803 6.958480 8.373297 8.444171 5.492175 6.066786 9.817846 7.837863 9.786668 3.235516 2.631024 3.696266 1.486243 5.137488 0.000000 4.131792 6.451563 8.673377 7.189810 4.522823 4.597101 5.801276 3.273799 3.562712 4.528596 5.889688 6.618246 4.281293 5.612058 6.763184 6.112944 7.522827 3.532615 3.253402 2.508115 4.449106 1.404131 5.814320 0.000000 4.733779 6.992716 9.268059 8.283472 5.790954 4.267868 6.685622 4.300918 2.945828 5.724486 6.058819 7.168422 5.509264 6.412534 6.787541 5.769264 8.296326 4.593938 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081815 7.234616 8.599128 7.063117 5.752786 5.886600 6.173293 4.258704 4.729146 4.826868 5.902913 6.780907 5.011705 6.280263 6.482479 6.322135 7.485418 4.779627 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685821 7.717182 9.193732 8.168381 6.792037 5.634495 7.006064 5.087342 4.285795 5.958300 6.067658 7.314240 6.089815 7.000460 6.504113 5.987492 8.257374 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369346 7.829824 8.863278 7.574243 6.778517 6.324326 6.768388 5.071945 5.023387 5.548267 5.990958 7.128074 5.873117 6.942132 6.346548 6.261144 7.861075 5.686775 5.348663 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708981 3.653517 6.685436 5.665848 3.177958 4.520973 3.488247 1.012986 4.038154 2.729840 3.870206 4.361981 2.101444 2.978354 5.174496 3.797594 5.620621 2.071269 2.577691 2.814799 3.837848 2.715342 4.876058 2.893600 3.491125 3.759560 4.233563 4.349181 0.000000 2.442738 4.161076 4.574155 2.682731 4.770217 7.807772 2.160940 3.325236 7.352929 1.087480 3.446194 3.056287 2.278106 2.956528 4.375692 4.591221 3.318431 4.441131 5.625340 6.039660 6.901562 5.555585 7.639089 4.804067 6.313748 4.933248 6.407314 5.771229 3.571736 0.000000 3.664896 2.970979 2.505408 3.245171 6.460498 8.958170 2.078015 4.927947 8.714860 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568133 2.177005 6.074618 7.113340 7.621557 8.082081 7.425732 8.555006 7.381472 7.736787 7.650245 7.989287 7.948558 4.878902 4.024764 0.000000 3.850384 3.087931 6.180970 4.746267 2.436231 6.206811 2.763912 2.064012 6.164480 2.234019 4.739845 4.208507 1.091820 2.223539 6.100999 5.234068 5.023220 2.564151 4.019634 4.952567 5.059560 5.106421 5.476292 4.655584 6.202697 5.440654 6.807158 6.475381 2.945742 2.511766 4.744190 0.000000 3.010241 6.055931 4.250996 4.477281 8.167946 9.313506 4.533036 5.945057 8.499759 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958402 7.264465 7.761117 7.502677 8.922255 6.634876 9.941326 6.578359 6.298244 6.188298 5.886630 5.827602 5.268931 5.001358 4.040964 6.660081 0.000000 3.774482 5.659901 2.824192 3.861211 8.500937 10.185531 4.191199 6.458020 9.561697 4.711183 2.160433 2.832055 5.879589 5.183865 1.094032 2.786639 2.970081 7.781951 8.507188 8.517960 9.616716 7.854017 10.436491 7.780047 7.699020 7.553835 7.466716 7.392134 5.984188 5.161350 3.016840 6.774013 1.774277 0.000000 2.938696 5.908079 2.982552 2.915145 8.082508 9.973112 3.897946 6.003205 9.234972 3.939041 2.181423 2.864345 5.371654 5.100159 1.091261 3.476098 2.611983 7.366657 8.144926 8.087523 9.391341 7.238182 10.320389 6.875804 7.196427 6.457779 6.793914 6.411873 5.570053 4.089043 3.599503 6.159134 1.775809 1.770824 0.000000 3.789868 4.128434 4.179320 5.053665 7.203799 8.473483 3.778235 5.328538 8.064404 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463843 7.038338 7.180080 7.919632 6.887114 8.596507 7.207082 6.762736 7.398426 6.963465 7.280087 4.836299 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581532 5.223770 5.457531 6.692980 7.353389 4.060119 4.591698 6.731022 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728256 6.036210 5.882081 6.990874 5.403979 7.913531 5.810936 5.102415 5.930168 5.235688 5.655428 3.835868 5.129470 3.645827 5.801254 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849528 4.855289 5.030364 5.480077 6.822008 2.928039 3.658965 6.502686 3.465140 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278680 4.720086 5.306793 5.579114 6.185972 5.471084 6.859301 5.846079 5.583449 6.293235 6.047107 6.387316 3.220821 4.506192 2.641258 4.609482 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044025 6.120380 11.121681 10.426433 4.005377 2.676882 7.758943 5.106591 3.978567 7.560039 8.683296 8.796381 6.121414 6.481261 10.118228 7.967559 10.213387 4.007660 3.337705 4.238831 2.131388 5.692590 1.094062 6.542041 6.479171 7.903459 7.851284 8.481093 5.395502 8.332804 8.791421 6.221405 10.207652 10.662021 10.715644 8.635045 8.011204 6.964396 0.000000 8.389603 6.832045 11.691121 10.674156 3.692462 2.750676 8.173348 5.268060 4.020998 7.741350 9.327395 9.377427 6.269343 6.966687 10.762797 8.863266 10.666524 3.947780 3.297253 4.235476 2.129223 5.667160 1.095092 6.252437 6.690388 7.643886 8.005598 8.424348 5.714330 8.329499 9.535278 6.120035 10.880731 11.420419 11.213471 9.650638 8.923577 7.901706 1.768414 0.000000 7.230863 5.131336 10.119856 9.225604 2.434499 3.313929 6.642238 4.084424 4.363127 6.407776 7.966503 7.850571 4.876128 5.365377 9.458041 7.524536 9.142279 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950337 6.511804 7.319103 7.780866 8.134453 4.668837 7.058812 7.932932 4.747095 9.697543 10.037793 9.921045 8.251181 7.747031 6.511503 1.789067 1.774684 0.000000 4.417106 6.250745 8.723197 7.090000 3.844034 4.607544 5.662010 3.022418 3.833277 4.362788 6.185405 6.667834 3.922151 5.392896 7.175134 6.508704 7.518688 3.066149 3.033818 2.723573 4.229554 2.160701 5.450133 1.085069 3.408167 2.151644 3.879257 3.401971 2.994369 4.520778 7.437234 4.052923 7.142209 8.174782 7.218741 7.597560 6.373240 6.135841 6.305476 5.798430 5.471132 0.000000 5.368605 7.189127 9.731073 8.946925 6.150663 3.998347 7.169397 4.773798 2.745388 6.372149 6.450425 7.592073 6.043781 6.775399 7.199569 5.904286 8.829210 4.956755 3.974886 2.693358 4.567793 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949182 7.074643 8.032448 6.786108 6.663763 8.020082 7.739438 6.812338 5.164684 5.662272 6.175987 6.600783 6.494546 4.301900 0.000000 4.324668 7.612863 8.581887 6.850080 6.093561 6.724048 6.311706 4.714861 5.644694 4.887410 6.198822 6.942009 5.228152 6.562258 6.691265 6.846287 7.442061 5.266357 5.314088 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373683 4.750818 7.894964 5.513062 6.486963 7.780846 6.489020 7.909319 6.558496 6.868270 8.637673 8.240224 7.880302 2.471967 4.963366 0.000000 5.295459 8.406992 9.607099 8.760096 7.764653 6.329412 7.697378 5.996363 4.977018 6.746083 6.466405 7.837759 6.967994 7.744406 6.718747 6.278800 8.766715 6.556678 5.909132 4.644165 6.780487 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081220 7.226801 8.462457 7.752536 5.956515 7.619732 7.064148 7.162593 5.395504 6.454242 8.551798 8.830822 8.630201 4.964877 2.481111 4.302582 0.000000 4.791726 8.592279 9.039690 7.753919 7.744675 7.399220 7.311106 5.974517 6.082191 6.093837 6.340022 7.528467 6.630302 7.652284 6.447150 6.739259 8.094511 6.678889 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253612 6.201658 8.396126 7.230490 5.854388 7.491383 6.399194 7.704717 6.105118 7.015338 9.563238 9.499361 9.193080 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.537,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.254,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309829 0.000000 4.638647 5.243726 0.000000 3.597642 5.028258 2.267295 0.000000 5.388949 3.982739 8.327571 7.102755 0.000000 7.142246 6.804395 11.075422 10.126933 4.248998 0.000000 2.634602 2.377793 3.561927 2.762413 4.772612 7.734967 0.000000 3.199211 3.258696 6.742781 5.592442 2.275910 4.577168 3.290581 0.000000 6.431032 6.948475 10.674018 9.661677 4.625239 1.404520 7.481195 4.340925 0.000000 1.851564 3.293842 4.473808 3.037353 4.290470 7.110013 1.460854 2.571361 6.691823 0.000000 1.897130 3.940026 3.309004 3.276947 6.362402 8.193765 2.419780 4.298643 7.631877 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.131001 8.697578 1.458099 4.434685 8.336697 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405988 2.781077 5.944650 2.111065 1.433586 5.772227 1.561893 3.779813 3.463975 0.000000 3.304528 1.214221 4.758655 4.116506 3.715157 6.739996 1.382108 2.569830 6.688957 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177054 3.505778 7.818466 9.449816 3.735911 5.692531 8.750972 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357389 4.709823 6.351994 7.606889 3.191688 4.352910 7.128444 3.663746 1.537148 2.560011 4.179797 3.469868 2.515956 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062042 2.501803 5.631323 9.645187 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544175 3.891552 7.984826 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627491 5.682832 2.443543 3.495057 7.041082 5.535110 6.880627 0.000000 5.252068 5.022021 9.098607 8.000447 2.379785 2.218736 5.666357 2.420078 2.275991 4.966743 6.403789 6.744857 3.769562 4.738045 7.733185 6.091387 8.022444 1.486745 0.000000 5.220727 5.959462 9.487289 8.381729 3.720823 2.171061 6.267821 3.112667 1.317485 5.405239 6.519615 7.166641 4.535731 5.556005 7.670854 6.184226 8.420211 2.675332 1.440424 0.000000 6.543693 5.723898 10.210002 9.227133 2.964080 1.344400 6.762614 3.643948 2.248747 6.214948 7.546436 7.840246 4.903177 5.682841 8.908085 7.057879 9.179956 2.525234 1.374048 2.216952 0.000000 4.469153 6.311530 9.013507 7.817067 4.538431 3.579911 6.077767 3.295540 2.404764 5.024872 5.970053 6.819933 4.573598 5.682767 6.915025 5.832713 7.938920 3.398000 2.650950 1.480003 3.675092 0.000000 7.552805 5.876726 10.772840 9.878511 3.135406 2.412268 7.300116 4.473481 3.634803 6.958477 8.373313 8.444180 5.492171 6.066790 9.817862 7.837890 9.786672 3.235514 2.631024 3.696266 1.486243 5.137488 0.000000 4.131779 6.451555 8.673363 7.189794 4.522811 4.597104 5.801264 3.273793 3.562718 4.528581 5.889679 6.618234 4.281283 5.612048 6.763173 6.112941 7.522812 3.532606 3.253398 2.508116 4.449106 1.404131 5.814319 0.000000 4.733818 6.992748 9.268105 8.283511 5.790963 4.267863 6.685659 4.300942 2.945820 5.724518 6.058869 7.168467 5.509290 6.412567 6.787593 5.769321 8.296370 4.593950 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081803 7.234610 8.599115 7.063105 5.752777 5.886603 6.173284 4.258704 4.729150 4.826858 5.902903 6.780896 5.011700 6.280256 6.482466 6.322129 7.485407 4.779622 4.618600 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685864 7.717213 9.193782 8.168425 6.792045 5.634491 7.006103 5.087366 4.285789 5.958334 6.067709 7.314287 6.089842 7.000493 6.504167 5.987544 8.257421 5.607044 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369365 7.829837 8.863298 7.574264 6.778518 6.324325 6.768405 5.071959 5.023387 5.548283 5.990978 7.128093 5.873131 6.942147 6.346568 6.261165 7.861095 5.686780 5.348664 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708989 3.653512 6.685443 5.665856 3.177958 4.520973 3.488251 1.012986 4.038159 2.729845 3.870215 4.361987 2.101444 2.978352 5.174506 3.797603 5.620628 2.071269 2.577692 2.814805 3.837846 2.715357 4.876053 2.893599 3.491156 3.759564 4.233594 4.349201 0.000000 2.442739 4.161077 4.574154 2.682730 4.770206 7.807768 2.160940 3.325236 7.352928 1.087480 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318430 4.441125 5.625335 6.039660 6.901555 5.555589 7.639080 4.804050 6.313775 4.933237 6.407345 5.771244 3.571741 0.000000 3.664896 2.970979 2.505408 3.245171 6.460510 8.958189 2.078015 4.927951 8.714880 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074628 7.113355 7.621575 8.082096 7.425751 8.555020 7.381461 7.736834 7.650235 7.989334 7.948577 4.878906 4.024763 0.000000 3.850384 3.087931 6.180967 4.746263 2.436222 6.206805 2.763910 2.064010 6.164478 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023216 2.564145 4.019630 4.952567 5.059553 5.106426 5.476281 4.655576 6.202718 5.440652 6.807182 6.475395 2.945743 2.511765 4.744188 0.000000 3.010241 6.055931 4.250996 4.477281 8.167954 9.313532 4.533036 5.945064 8.499787 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264476 7.761134 7.502699 8.922275 6.634898 9.941344 6.578350 6.298297 6.188286 5.886686 5.827623 5.268943 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824190 3.861210 8.500947 10.185558 4.191199 6.458027 9.561725 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781963 8.507206 8.517983 9.616738 7.854039 10.436511 7.780037 7.699074 7.553823 7.466771 7.392154 5.984198 5.161346 3.016841 6.774012 1.774277 0.000000 2.938696 5.908079 2.982553 2.915146 8.082508 9.973127 3.897945 6.003208 9.234990 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366660 8.144935 8.087536 9.391352 7.238197 10.320398 6.875789 7.196474 6.457763 6.793964 6.411892 5.570063 4.089038 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128437 4.179317 5.053664 7.203823 8.473521 3.778236 5.328549 8.064441 4.521231 2.167101 2.858638 5.048274 4.087727 2.729770 1.096631 4.038302 6.463865 7.038366 7.180111 7.919664 6.887142 8.596540 7.207080 6.762794 7.398420 6.963518 7.280107 4.836309 5.400485 2.499362 6.057361 3.005473 2.549831 3.757161 0.000000 2.964073 4.581533 5.223768 5.457532 6.693002 7.353427 4.060120 4.591710 6.731060 4.223504 2.183084 3.519104 4.713211 4.277445 2.784023 1.094014 4.756720 5.728278 6.036238 5.882114 6.990907 5.404009 7.913561 5.810936 5.102474 5.930164 5.235742 5.655449 3.835879 5.129471 3.645827 5.801258 2.537299 3.187614 3.766933 1.771938 0.000000 3.037183 2.849529 4.855288 5.030365 5.480104 6.822042 2.928041 3.658977 6.502720 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720110 5.306821 5.579144 6.186003 5.471111 6.859330 5.846079 5.583502 6.293232 6.047155 6.387336 3.220829 4.506195 2.641257 4.609487 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044029 6.120390 11.121693 10.426434 4.005380 2.676883 7.758947 5.106585 3.978568 7.560037 8.683314 8.796393 6.121409 6.481266 10.118248 7.967589 10.213395 4.007659 3.337705 4.238831 2.131388 5.692590 1.094062 6.542039 6.479175 7.903458 7.851287 8.481094 5.395494 8.332796 8.791438 6.221394 10.207674 10.662046 10.715657 8.635081 8.011237 6.964427 0.000000 8.389605 6.832056 11.691127 10.674151 3.692460 2.750676 8.173350 5.268057 4.020997 7.741346 9.327409 9.377435 6.269339 6.966691 10.762811 8.863293 10.666526 3.947779 3.297253 4.235476 2.129223 5.667160 1.095091 6.252439 6.690386 7.643888 8.005596 8.424349 5.714327 8.329489 9.535291 6.120025 10.880749 11.420437 11.213477 9.650670 8.923608 7.901735 1.768414 0.000000 7.230864 5.131347 10.119861 9.225599 2.434502 3.313930 6.642240 4.084418 4.363127 6.407771 7.966515 7.850578 4.876123 5.365380 9.458053 7.524560 9.142281 2.860966 2.801679 4.118960 2.115801 5.449081 1.088696 5.950334 6.511811 7.319100 7.780872 8.134455 4.668831 7.058802 7.932944 4.747083 9.697557 10.037809 9.921051 8.251210 7.747057 6.511529 1.789067 1.774683 0.000000 4.417070 6.250719 8.723157 7.089958 3.844010 4.607551 5.661973 3.022394 3.833288 4.362748 6.185373 6.667798 3.922119 5.392865 7.175101 6.508682 7.518648 3.066127 3.033810 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994350 4.520736 7.437201 4.052895 7.142181 8.174749 7.218703 7.597539 6.373224 6.135823 6.305473 5.798434 5.471124 0.000000 5.368657 7.189173 9.731139 8.946979 6.150678 3.998338 7.169449 4.773828 2.745374 6.372191 6.450495 7.592136 6.043816 6.775444 7.199641 5.904365 8.829271 4.956773 3.974894 2.693357 4.567795 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949218 7.074678 8.032515 6.786136 6.663838 8.020160 7.739503 6.812420 5.164768 5.662346 6.175992 6.600780 6.494556 4.301900 0.000000 4.324635 7.612843 8.581849 6.850045 6.093545 6.724052 6.311678 4.714851 5.644700 4.887382 6.198789 6.941976 5.228135 6.562236 6.691227 6.846261 7.442025 5.266346 5.314084 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373678 4.750788 7.894932 5.513051 6.486926 7.780808 6.488977 7.909292 6.558472 6.868250 8.637670 8.240227 7.880297 2.471966 4.963365 0.000000 5.295516 8.407034 9.607170 8.760158 7.764666 6.329406 7.697431 5.996392 4.977009 6.746129 6.466476 7.837824 6.968030 7.744451 6.718824 6.278871 8.766782 6.556694 5.909138 4.644164 6.780489 3.408123 8.239863 3.879895 2.150060 3.403386 1.085622 2.157133 5.081257 7.226844 8.462523 7.752568 5.956596 7.619811 7.064221 7.162666 5.395578 6.454304 8.551802 8.830819 8.630209 4.964877 2.481110 4.302582 0.000000 4.791744 8.592291 9.039712 7.753942 7.744675 7.399219 7.311124 5.974531 6.082191 6.093854 6.340041 7.528487 6.630317 7.652299 6.447170 6.739276 8.094533 6.678893 6.417583 5.368536 7.553696 3.889326 8.996673 3.403321 3.402761 2.156327 2.156504 1.085707 5.253631 6.201675 8.396144 7.230506 5.854406 7.491402 6.399213 7.704734 6.105134 7.015355 9.563239 9.499362 9.193082 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3194,.2327,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6828;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8807;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309831 0.000000 4.638646 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388949 3.982716 8.327567 7.102762 0.000000 7.142238 6.804382 11.075407 10.126929 4.248999 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734959 0.000000 3.199207 3.258695 6.742777 5.592441 2.275910 4.577168 3.290579 0.000000 6.431020 6.948461 10.674000 9.661669 4.625241 1.404521 7.481184 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290474 7.110012 1.460853 2.571360 6.691818 0.000000 1.897130 3.940026 3.309005 3.276946 6.362391 8.193742 2.419779 4.298635 7.631853 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697562 1.458099 4.434681 8.336679 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405990 2.781077 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739987 1.382108 2.569829 6.688946 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177055 3.505777 7.818458 9.449792 3.735911 5.692524 8.750946 3.948463 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733980 4.357391 4.709822 6.351971 7.606854 3.191686 4.352898 7.128408 3.663744 1.537148 2.560011 4.179792 3.469866 2.515957 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062030 2.501803 5.631320 9.645173 3.259795 2.630318 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544173 3.891538 7.984821 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682823 2.443544 3.495048 7.041072 5.535088 6.880624 0.000000 5.252063 5.022008 9.098597 8.000446 2.379786 2.218736 5.666350 2.420078 2.275991 4.966743 6.403772 6.744845 3.769561 4.738037 7.733169 6.091359 8.022437 1.486745 0.000000 5.220717 5.959448 9.487274 8.381722 3.720824 2.171061 6.267810 3.112662 1.317485 5.405234 6.519594 7.166625 4.535727 5.555994 7.670832 6.184194 8.420198 2.675331 1.440424 0.000000 6.543688 5.723885 10.209991 9.227133 2.964080 1.344400 6.762608 3.643950 2.248746 6.214949 7.546418 7.840234 4.903179 5.682834 8.908066 7.057848 9.179949 2.525235 1.374049 2.216952 0.000000 4.469139 6.311516 9.013490 7.817055 4.538433 3.579912 6.077753 3.295529 2.404765 5.024863 5.970030 6.819915 4.573589 5.682754 6.915003 5.832682 7.938905 3.397997 2.650950 1.480003 3.675092 0.000000 7.552802 5.876715 10.772832 9.878514 3.135404 2.412267 7.300113 4.473486 3.634803 6.958480 8.373297 8.444170 5.492176 6.066786 9.817846 7.837862 9.786668 3.235516 2.631024 3.696266 1.486243 5.137488 0.000000 4.131793 6.451563 8.673379 7.189812 4.522825 4.597101 5.801277 3.273799 3.562712 4.528597 5.889688 6.618247 4.281295 5.612059 6.763184 6.112943 7.522828 3.532616 3.253403 2.508115 4.449107 1.404131 5.814320 0.000000 4.733776 6.992712 9.268055 8.283469 5.790953 4.267868 6.685618 4.300916 2.945828 5.724483 6.058813 7.168418 5.509261 6.412530 6.787536 5.769258 8.296322 4.593936 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081815 7.234616 8.599129 7.063118 5.752788 5.886600 6.173294 4.258705 4.729145 4.826869 5.902913 6.780907 5.011705 6.280264 6.482479 6.322134 7.485420 4.779628 4.618603 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685817 7.717178 9.193728 8.168377 6.792037 5.634496 7.006060 5.087340 4.285795 5.958297 6.067652 7.314235 6.089812 7.000457 6.504107 5.987485 8.257369 5.607031 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369344 7.829822 8.863276 7.574242 6.778518 6.324326 6.768386 5.071944 5.023387 5.548266 5.990954 7.128071 5.873116 6.942130 6.346545 6.261140 7.861073 5.686775 5.348663 4.282893 6.469734 2.803619 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708980 3.653518 6.685436 5.665847 3.177959 4.520973 3.488247 1.012986 4.038153 2.729839 3.870205 4.361980 2.101444 2.978354 5.174495 3.797593 5.620621 2.071269 2.577692 2.814798 3.837849 2.715340 4.876060 2.893599 3.491122 3.759558 4.233559 4.349178 0.000000 2.442738 4.161076 4.574156 2.682731 4.770218 7.807772 2.160940 3.325236 7.352929 1.087481 3.446194 3.056288 2.278106 2.956528 4.375692 4.591221 3.318432 4.441132 5.625341 6.039661 6.901562 5.555585 7.639090 4.804069 6.313747 4.933250 6.407312 5.771228 3.571735 0.000000 3.664896 2.970979 2.505408 3.245171 6.460496 8.958169 2.078015 4.927946 8.714858 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568133 2.177005 6.074616 7.113339 7.621555 8.082079 7.425730 8.555005 7.381472 7.736781 7.650245 7.989281 7.948555 4.878902 4.024764 0.000000 3.850384 3.087932 6.180970 4.746268 2.436232 6.206811 2.763912 2.064012 6.164480 2.234019 4.739845 4.208507 1.091820 2.223539 6.100999 5.234068 5.023220 2.564151 4.019634 4.952567 5.059561 5.106420 5.476293 4.655585 6.202695 5.440655 6.807156 6.475380 2.945742 2.511766 4.744190 0.000000 3.010241 6.055931 4.250997 4.477280 8.167945 9.313505 4.533036 5.945056 8.499757 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720185 3.958402 7.264464 7.761116 7.502675 8.922254 6.634874 9.941325 6.578358 6.298238 6.188297 5.886624 5.827598 5.268931 5.001358 4.040964 6.660081 0.000000 3.774482 5.659900 2.824193 3.861211 8.500935 10.185530 4.191199 6.458019 9.561695 4.711183 2.160433 2.832055 5.879589 5.183865 1.094032 2.786639 2.970081 7.781950 8.507187 8.517958 9.616715 7.854014 10.436491 7.780047 7.699014 7.553835 7.466710 7.392130 5.984187 5.161350 3.016840 6.774013 1.774277 0.000000 2.938696 5.908079 2.982552 2.915144 8.082508 9.973111 3.897946 6.003204 9.234971 3.939041 2.181423 2.864345 5.371654 5.100158 1.091261 3.476098 2.611983 7.366656 8.144926 8.087522 9.391341 7.238180 10.320389 6.875805 7.196424 6.457780 6.793909 6.411871 5.570053 4.089043 3.599502 6.159134 1.775809 1.770824 0.000000 3.789868 4.128434 4.179320 5.053664 7.203796 8.473481 3.778235 5.328537 8.064401 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463840 7.038335 7.180077 7.919629 6.887111 8.596506 7.207081 6.762730 7.398425 6.963458 7.280083 4.836299 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581532 5.223770 5.457531 6.692978 7.353387 4.060119 4.591697 6.731019 4.223502 2.183084 3.519104 4.713206 4.277444 2.784023 1.094014 4.756720 5.728254 6.036208 5.882079 6.990873 5.403975 7.913530 5.810935 5.102408 5.930167 5.235681 5.655424 3.835867 5.129470 3.645827 5.801253 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849528 4.855290 5.030363 5.480075 6.822006 2.928039 3.658964 6.502683 3.465140 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278680 4.720083 5.306791 5.579111 6.185970 5.471080 6.859300 5.846078 5.583443 6.293234 6.047101 6.387312 3.220820 4.506192 2.641258 4.609482 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044028 6.120384 11.121684 10.426437 4.005378 2.676881 7.758946 5.106594 3.978566 7.560043 8.683299 8.796384 6.121417 6.481265 10.118231 7.967561 10.213391 4.007662 3.337706 4.238831 2.131388 5.692590 1.094062 6.542042 6.479171 7.903460 7.851284 8.481094 5.395506 8.332807 8.791424 6.221409 10.207654 10.662024 10.715647 8.635047 8.011205 6.964398 0.000000 8.389601 6.832043 11.691120 10.674154 3.692459 2.750677 8.173347 5.268058 4.020999 7.741348 9.327393 9.377425 6.269341 6.966685 10.762795 8.863264 10.666522 3.947778 3.297252 4.235476 2.129223 5.667160 1.095092 6.252436 6.690388 7.643884 8.005598 8.424348 5.714330 8.329498 9.535276 6.120033 10.880730 11.420417 11.213469 9.650636 8.923575 7.901704 1.768414 0.000000 7.230863 5.131334 10.119854 9.225604 2.434499 3.313929 6.642238 4.084424 4.363127 6.407776 7.966502 7.850569 4.876128 5.365376 9.458040 7.524534 9.142279 2.860967 2.801678 4.118959 2.115801 5.449080 1.088696 5.950339 6.511803 7.319104 7.780866 8.134453 4.668838 7.058813 7.932930 4.747097 9.697541 10.037791 9.921044 8.251178 7.747028 6.511500 1.789067 1.774684 0.000000 4.417108 6.250747 8.723200 7.090004 3.844038 4.607544 5.662013 3.022420 3.833276 4.362791 6.185407 6.667837 3.922154 5.392898 7.175137 6.508705 7.518692 3.066152 3.033819 2.723573 4.229555 2.160701 5.450133 1.085069 3.408167 2.151644 3.879257 3.401971 2.994369 4.520782 7.437237 4.052926 7.142211 8.174784 7.218744 7.597561 6.373241 6.135842 6.305478 5.798428 5.471135 0.000000 5.368601 7.189121 9.731068 8.946920 6.150662 3.998348 7.169392 4.773795 2.745390 6.372145 6.450419 7.592067 6.043778 6.775394 7.199562 5.904278 8.829205 4.956753 3.974885 2.693358 4.567792 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949179 7.074640 8.032441 6.786106 6.663756 8.020075 7.739433 6.812330 5.164676 5.662264 6.175986 6.600784 6.494544 4.301900 0.000000 4.324669 7.612865 8.581890 6.850084 6.093564 6.724048 6.311708 4.714862 5.644693 4.887413 6.198824 6.942011 5.228154 6.562260 6.691267 6.846287 7.442064 5.266359 5.314089 4.655317 6.549655 3.407442 7.854921 2.149591 3.878514 1.085537 3.403286 2.157446 4.373682 4.750822 7.894966 5.513064 6.486964 7.780848 6.489022 7.909320 6.558496 6.868271 8.637674 8.240223 7.880304 2.471967 4.963366 0.000000 5.295454 8.406986 9.607092 8.760090 7.764652 6.329413 7.697372 5.996360 4.977018 6.746079 6.466398 7.837752 6.967991 7.744401 6.718739 6.278792 8.766709 6.556676 5.909132 4.644165 6.780487 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081216 7.226798 8.462450 7.752534 5.956507 7.619723 7.064141 7.162584 5.395495 6.454234 8.551798 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791723 8.592276 9.039689 7.753917 7.744675 7.399220 7.311104 5.974515 6.082191 6.093836 6.340019 7.528465 6.630301 7.652282 6.447147 6.739255 8.094509 6.678889 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253609 6.201658 8.396123 7.230489 5.854383 7.491379 6.399191 7.704713 6.105114 7.015335 9.563239 9.499361 9.193080 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4124,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2038,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133976 0.0914607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.537,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309829 0.000000 4.638647 5.243726 0.000000 3.597641 5.028259 2.267295 0.000000 5.388949 3.982734 8.327570 7.102756 0.000000 7.142244 6.804392 11.075418 10.126932 4.248998 0.000000 2.634602 2.377793 3.561927 2.762413 4.772611 7.734965 0.000000 3.199210 3.258696 6.742780 5.592442 2.275910 4.577168 3.290581 0.000000 6.431029 6.948472 10.674014 9.661675 4.625240 1.404520 7.481192 4.340924 0.000000 1.851564 3.293842 4.473808 3.037353 4.290471 7.110013 1.460854 2.571361 6.691822 0.000000 1.897130 3.940026 3.309004 3.276947 6.362400 8.193760 2.419780 4.298641 7.631872 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130999 8.697575 1.458099 4.434684 8.336693 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781077 5.944650 2.111065 1.433586 5.772227 1.561893 3.779812 3.463975 0.000000 3.304528 1.214221 4.758655 4.116506 3.715154 6.739993 1.382108 2.569830 6.688954 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177055 3.505778 7.818464 9.449810 3.735911 5.692529 8.750966 3.948462 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733980 4.357390 4.709823 6.351989 7.606881 3.191687 4.352907 7.128436 3.663745 1.537148 2.560012 4.179796 3.469868 2.515956 0.000000 3.602786 4.516614 1.256072 1.258200 7.229203 10.062039 2.501803 5.631323 9.645184 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544174 3.891549 7.984825 6.810814 1.235257 3.643650 4.453909 1.363587 3.730521 3.818780 5.627488 5.682830 2.443543 3.495055 7.041080 5.535105 6.880627 0.000000 5.252067 5.022018 9.098605 8.000447 2.379785 2.218736 5.666355 2.420078 2.275991 4.966743 6.403785 6.744854 3.769561 4.738043 7.733181 6.091380 8.022442 1.486745 0.000000 5.220725 5.959458 9.487286 8.381727 3.720823 2.171061 6.267818 3.112666 1.317485 5.405238 6.519611 7.166638 4.535730 5.556002 7.670849 6.184219 8.420208 2.675332 1.440424 0.000000 6.543692 5.723894 10.209999 9.227133 2.964080 1.344400 6.762612 3.643949 2.248747 6.214948 7.546432 7.840243 4.903177 5.682839 8.908081 7.057871 9.179955 2.525235 1.374048 2.216952 0.000000 4.469150 6.311526 9.013503 7.817064 4.538432 3.579911 6.077763 3.295537 2.404764 5.024870 5.970048 6.819929 4.573596 5.682764 6.915020 5.832706 7.938917 3.397999 2.650950 1.480003 3.675092 0.000000 7.552804 5.876723 10.772838 9.878511 3.135406 2.412268 7.300115 4.473482 3.634803 6.958478 8.373309 8.444178 5.492172 6.066789 9.817858 7.837884 9.786671 3.235515 2.631024 3.696266 1.486243 5.137488 0.000000 4.131783 6.451557 8.673368 7.189799 4.522815 4.597103 5.801268 3.273795 3.562716 4.528586 5.889682 6.618238 4.281287 5.612051 6.763176 6.112942 7.522817 3.532609 3.253400 2.508115 4.449106 1.404131 5.814319 0.000000 4.733808 6.992739 9.268093 8.283501 5.790960 4.267864 6.685649 4.300936 2.945822 5.724509 6.058855 7.168455 5.509282 6.412557 6.787579 5.769305 8.296359 4.593947 3.789047 2.495667 4.639916 1.403886 6.107632 2.423329 0.000000 4.081807 7.234611 8.599119 7.063109 5.752780 5.886602 6.173287 4.258704 4.729148 4.826862 5.902906 6.780899 5.011702 6.280258 6.482469 6.322130 7.485410 4.779624 4.618601 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685853 7.717204 9.193769 8.168414 6.792043 5.634492 7.006092 5.087359 4.285791 5.958325 6.067695 7.314274 6.089835 7.000484 6.504152 5.987529 8.257408 5.607040 5.009209 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369360 7.829833 8.863293 7.574259 6.778518 6.324325 6.768401 5.071955 5.023387 5.548279 5.990972 7.128088 5.873128 6.942143 6.346563 6.261158 7.861090 5.686779 5.348664 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708987 3.653513 6.685441 5.665854 3.177958 4.520973 3.488250 1.012986 4.038157 2.729844 3.870213 4.361985 2.101444 2.978352 5.174504 3.797601 5.620627 2.071269 2.577692 2.814804 3.837846 2.715353 4.876054 2.893600 3.491148 3.759563 4.233585 4.349196 0.000000 2.442739 4.161076 4.574155 2.682730 4.770209 7.807769 2.160940 3.325236 7.352929 1.087481 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318430 4.441126 5.625337 6.039660 6.901557 5.555589 7.639083 4.804055 6.313768 4.933241 6.407337 5.771240 3.571740 0.000000 3.664896 2.970979 2.505408 3.245171 6.460507 8.958184 2.078015 4.927950 8.714875 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074625 7.113351 7.621570 8.082092 7.425746 8.555016 7.381464 7.736821 7.650238 7.989320 7.948572 4.878905 4.024763 0.000000 3.850384 3.087931 6.180967 4.746264 2.436224 6.206806 2.763910 2.064011 6.164478 2.234018 4.739845 4.208506 1.091820 2.223538 6.100998 5.234071 5.023217 2.564147 4.019631 4.952567 5.059555 5.106425 5.476284 4.655579 6.202712 5.440653 6.807176 6.475392 2.945743 2.511765 4.744188 0.000000 3.010241 6.055931 4.250996 4.477281 8.167952 9.313526 4.533036 5.945063 8.499780 4.531819 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264473 7.761130 7.502694 8.922270 6.634893 9.941340 6.578353 6.298283 6.188289 5.886671 5.827617 5.268940 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824191 3.861210 8.500944 10.185552 4.191199 6.458025 9.561718 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781960 8.507202 8.517977 9.616733 7.854033 10.436507 7.780040 7.699060 7.553826 7.466757 7.392149 5.984196 5.161347 3.016841 6.774012 1.774277 0.000000 2.938696 5.908079 2.982553 2.915145 8.082508 9.973124 3.897945 6.003207 9.234986 3.939039 2.181423 2.864346 5.371653 5.100158 1.091261 3.476098 2.611984 7.366659 8.144933 8.087533 9.391349 7.238193 10.320396 6.875793 7.196462 6.457768 6.793951 6.411887 5.570061 4.089039 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128436 4.179317 5.053664 7.203817 8.473511 3.778236 5.328547 8.064432 4.521231 2.167101 2.858638 5.048273 4.087726 2.729771 1.096631 4.038302 6.463859 7.038359 7.180103 7.919656 6.887135 8.596532 7.207081 6.762778 7.398421 6.963503 7.280101 4.836306 5.400485 2.499362 6.057360 3.005474 2.549831 3.757162 0.000000 2.964073 4.581533 5.223769 5.457532 6.692997 7.353418 4.060120 4.591707 6.731051 4.223503 2.183084 3.519104 4.713210 4.277445 2.784023 1.094014 4.756720 5.728273 6.036231 5.882106 6.990899 5.404001 7.913554 5.810936 5.102458 5.930165 5.235727 5.655442 3.835876 5.129471 3.645827 5.801257 2.537299 3.187614 3.766933 1.771938 0.000000 3.037183 2.849529 4.855288 5.030364 5.480097 6.822033 2.928041 3.658974 6.502711 3.465142 2.193253 2.753126 3.570386 2.769770 3.481866 1.092793 4.278680 4.720104 5.306814 5.579137 6.185995 5.471104 6.859323 5.846079 5.583487 6.293233 6.047141 6.387330 3.220827 4.506194 2.641257 4.609486 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044027 6.120386 11.121688 10.426432 4.005378 2.676883 7.758944 5.106586 3.978568 7.560036 8.683308 8.796388 6.121409 6.481263 10.118242 7.967580 10.213391 4.007658 3.337705 4.238831 2.131388 5.692590 1.094062 6.542040 6.479173 7.903458 7.851285 8.481094 5.395495 8.332797 8.791431 6.221395 10.207668 10.662038 10.715652 8.635071 8.011228 6.964418 0.000000 8.389606 6.832054 11.691126 10.674153 3.692462 2.750675 8.173351 5.268058 4.020997 7.741348 9.327406 9.377434 6.269341 6.966691 10.762808 8.863286 10.666526 3.947780 3.297254 4.235476 2.129223 5.667161 1.095091 6.252440 6.690387 7.643888 8.005597 8.424349 5.714329 8.329493 9.535288 6.120029 10.880746 11.420433 11.213476 9.650662 8.923601 7.901728 1.768414 0.000000 7.230864 5.131345 10.119860 9.225600 2.434501 3.313930 6.642240 4.084420 4.363127 6.407773 7.966513 7.850577 4.876124 5.365380 9.458051 7.524556 9.142281 2.860966 2.801679 4.118959 2.115801 5.449081 1.088696 5.950335 6.511809 7.319101 7.780871 8.134454 4.668833 7.058804 7.932942 4.747086 9.697555 10.037806 9.921050 8.251204 7.747052 6.511524 1.789067 1.774684 0.000000 4.417080 6.250726 8.723169 7.089970 3.844017 4.607549 5.661984 3.022401 3.833285 4.362760 6.185382 6.667809 3.922128 5.392874 7.175111 6.508689 7.518660 3.066134 3.033813 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994356 4.520748 7.437210 4.052903 7.142189 8.174758 7.218713 7.597545 6.373229 6.135829 6.305474 5.798434 5.471126 0.000000 5.368643 7.189159 9.731122 8.946964 6.150674 3.998341 7.169435 4.773820 2.745378 6.372180 6.450476 7.592118 6.043806 6.775431 7.199622 5.904343 8.829255 4.956768 3.974892 2.693357 4.567794 2.154076 5.980817 3.404155 1.084873 3.877859 2.156806 3.404426 3.949208 7.074669 8.032496 6.786128 6.663818 8.020139 7.739486 6.812398 5.164745 5.662325 6.175990 6.600780 6.494553 4.301900 0.000000 4.324644 7.612849 8.581860 6.850055 6.093550 6.724051 6.311686 4.714854 5.644698 4.887390 6.198798 6.941985 5.228140 6.562242 6.691237 6.846268 7.442035 5.266349 5.314085 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373680 4.750797 7.894941 5.513055 6.486936 7.780819 6.488988 7.909299 6.558478 6.868255 8.637671 8.240228 7.880298 2.471967 4.963366 0.000000 5.295501 8.407022 9.607151 8.760142 7.764662 6.329408 7.697416 5.996384 4.977011 6.746117 6.466456 7.837806 6.968020 7.744438 6.718803 6.278851 8.766764 6.556689 5.909136 4.644164 6.780488 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081247 7.226833 8.462504 7.752559 5.956574 7.619790 7.064202 7.162646 5.395557 6.454286 8.551800 8.830820 8.630207 4.964877 2.481110 4.302582 0.000000 4.791739 8.592287 9.039706 7.753936 7.744675 7.399219 7.311119 5.974527 6.082191 6.093850 6.340036 7.528481 6.630313 7.652295 6.447164 6.739270 8.094527 6.678892 6.417583 5.368536 7.553696 3.889326 8.996673 3.403321 3.402761 2.156327 2.156504 1.085707 5.253626 6.201672 8.396139 7.230502 5.854401 7.491396 6.399208 7.704729 6.105129 7.015350 9.563238 9.499362 9.193082 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133973 0.0914604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8807;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309831 0.000000 4.638646 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388949 3.982719 8.327567 7.102761 0.000000 7.142239 6.804384 11.075408 10.126929 4.248999 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734960 0.000000 3.199208 3.258695 6.742777 5.592440 2.275910 4.577168 3.290579 0.000000 6.431021 6.948463 10.674002 9.661669 4.625241 1.404520 7.481185 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290474 7.110012 1.460853 2.571360 6.691819 0.000000 1.897130 3.940026 3.309005 3.276945 6.362393 8.193745 2.419779 4.298636 7.631855 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130994 8.697564 1.458099 4.434681 8.336680 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781077 5.944650 2.111065 1.433586 5.772225 1.561893 3.779811 3.463975 0.000000 3.304529 1.214221 4.758654 4.116506 3.715146 6.739988 1.382108 2.569829 6.688947 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177056 3.505777 7.818459 9.449795 3.735911 5.692525 8.750949 3.948462 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733980 4.357391 4.709822 6.351973 7.606858 3.191686 4.352899 7.128412 3.663744 1.537148 2.560011 4.179793 3.469866 2.515956 0.000000 3.602785 4.516614 1.256072 1.258200 7.229203 10.062031 2.501803 5.631321 9.645174 3.259795 2.630317 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544173 3.891540 7.984821 6.810816 1.235257 3.643650 4.453906 1.363587 3.730520 3.818781 5.627480 5.682825 2.443544 3.495049 7.041073 5.535091 6.880624 0.000000 5.252063 5.022010 9.098598 8.000446 2.379786 2.218736 5.666351 2.420078 2.275991 4.966743 6.403774 6.744847 3.769561 4.738038 7.733171 6.091362 8.022437 1.486745 0.000000 5.220717 5.959449 9.487275 8.381722 3.720824 2.171061 6.267811 3.112662 1.317485 5.405235 6.519596 7.166627 4.535728 5.555995 7.670834 6.184197 8.420199 2.675331 1.440424 0.000000 6.543688 5.723887 10.209992 9.227132 2.964080 1.344400 6.762609 3.643950 2.248746 6.214949 7.546420 7.840236 4.903179 5.682835 8.908069 7.057852 9.179950 2.525235 1.374048 2.216952 0.000000 4.469140 6.311517 9.013491 7.817056 4.538433 3.579912 6.077754 3.295530 2.404765 5.024863 5.970032 6.819916 4.573590 5.682755 6.915004 5.832685 7.938906 3.397997 2.650950 1.480003 3.675092 0.000000 7.552803 5.876717 10.772834 9.878514 3.135404 2.412267 7.300114 4.473486 3.634803 6.958480 8.373299 8.444172 5.492175 6.066787 9.817848 7.837866 9.786669 3.235515 2.631024 3.696266 1.486243 5.137488 0.000000 4.131791 6.451562 8.673376 7.189809 4.522824 4.597101 5.801276 3.273798 3.562712 4.528595 5.889687 6.618245 4.281294 5.612057 6.763182 6.112942 7.522826 3.532615 3.253402 2.508115 4.449106 1.404131 5.814320 0.000000 4.733779 6.992714 9.268059 8.283472 5.790954 4.267868 6.685622 4.300919 2.945828 5.724487 6.058818 7.168422 5.509264 6.412533 6.787541 5.769263 8.296327 4.593938 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081813 7.234615 8.599127 7.063116 5.752787 5.886600 6.173292 4.258704 4.729145 4.826868 5.902911 6.780905 5.011705 6.280262 6.482476 6.322132 7.485417 4.779628 4.618602 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685821 7.717181 9.193733 8.168381 6.792038 5.634495 7.006064 5.087342 4.285795 5.958301 6.067657 7.314240 6.089815 7.000460 6.504112 5.987489 8.257374 5.607032 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369345 7.829823 8.863277 7.574243 6.778518 6.324326 6.768387 5.071945 5.023387 5.548267 5.990955 7.128073 5.873118 6.942131 6.346545 6.261141 7.861074 5.686776 5.348663 4.282893 6.469734 2.803620 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708981 3.653517 6.685436 5.665848 3.177959 4.520973 3.488247 1.012986 4.038154 2.729840 3.870206 4.361981 2.101444 2.978354 5.174497 3.797594 5.620621 2.071269 2.577692 2.814798 3.837849 2.715342 4.876059 2.893599 3.491125 3.759558 4.233562 4.349180 0.000000 2.442738 4.161076 4.574155 2.682731 4.770217 7.807772 2.160940 3.325236 7.352929 1.087480 3.446194 3.056287 2.278106 2.956528 4.375691 4.591221 3.318431 4.441131 5.625340 6.039661 6.901561 5.555585 7.639089 4.804067 6.313750 4.933249 6.407315 5.771230 3.571736 0.000000 3.664896 2.970979 2.505408 3.245171 6.460498 8.958171 2.078015 4.927947 8.714860 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568133 2.177005 6.074618 7.113341 7.621557 8.082082 7.425732 8.555008 7.381470 7.736786 7.650243 7.989285 7.948556 4.878903 4.024764 0.000000 3.850384 3.087931 6.180970 4.746267 2.436231 6.206811 2.763912 2.064012 6.164480 2.234019 4.739845 4.208507 1.091820 2.223539 6.100999 5.234068 5.023220 2.564151 4.019634 4.952567 5.059560 5.106421 5.476292 4.655585 6.202697 5.440655 6.807159 6.475382 2.945742 2.511766 4.744190 0.000000 3.010241 6.055931 4.250997 4.477279 8.167946 9.313508 4.533036 5.945057 8.499760 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720184 3.958402 7.264466 7.761118 7.502678 8.922256 6.634876 9.941328 6.578356 6.298243 6.188294 5.886629 5.827599 5.268932 5.001358 4.040964 6.660081 0.000000 3.774482 5.659900 2.824193 3.861210 8.500937 10.185533 4.191199 6.458020 9.561698 4.711183 2.160433 2.832055 5.879589 5.183865 1.094032 2.786638 2.970081 7.781951 8.507189 8.517960 9.616718 7.854016 10.436494 7.780045 7.699019 7.553832 7.466715 7.392131 5.984189 5.161349 3.016840 6.774013 1.774277 0.000000 2.938696 5.908079 2.982552 2.915143 8.082508 9.973113 3.897946 6.003205 9.234973 3.939041 2.181423 2.864345 5.371653 5.100158 1.091261 3.476098 2.611983 7.366657 8.144927 8.087523 9.391342 7.238181 10.320391 6.875803 7.196428 6.457777 6.793914 6.411872 5.570054 4.089042 3.599502 6.159134 1.775809 1.770824 0.000000 3.789868 4.128434 4.179320 5.053664 7.203800 8.473485 3.778235 5.328538 8.064405 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463843 7.038339 7.180080 7.919634 6.887113 8.596511 7.207080 6.762735 7.398423 6.963462 7.280083 4.836300 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581532 5.223770 5.457531 6.692981 7.353392 4.060119 4.591698 6.731024 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728257 6.036211 5.882082 6.990877 5.403978 7.913534 5.810934 5.102414 5.930165 5.235685 5.655424 3.835869 5.129471 3.645827 5.801254 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849528 4.855290 5.030363 5.480078 6.822010 2.928039 3.658965 6.502687 3.465140 2.193253 2.753127 3.570382 2.769768 3.481866 1.092793 4.278680 4.720087 5.306794 5.579114 6.185974 5.471082 6.859304 5.846078 5.583447 6.293232 6.047105 6.387313 3.220821 4.506193 2.641258 4.609483 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044029 6.120386 11.121687 10.426437 4.005379 2.676881 7.758947 5.106594 3.978566 7.560043 8.683302 8.796387 6.121417 6.481266 10.118234 7.967566 10.213392 4.007662 3.337706 4.238831 2.131388 5.692590 1.094062 6.542042 6.479172 7.903460 7.851284 8.481094 5.395506 8.332806 8.791427 6.221407 10.207658 10.662028 10.715649 8.635053 8.011211 6.964404 0.000000 8.389602 6.832045 11.691120 10.674153 3.692458 2.750678 8.173347 5.268058 4.020999 7.741347 9.327395 9.377426 6.269340 6.966686 10.762797 8.863267 10.666522 3.947778 3.297252 4.235476 2.129223 5.667159 1.095092 6.252436 6.690388 7.643884 8.005598 8.424347 5.714330 8.329496 9.535278 6.120032 10.880732 11.420420 11.213470 9.650641 8.923580 7.901708 1.768414 0.000000 7.230863 5.131336 10.119855 9.225604 2.434499 3.313929 6.642238 4.084424 4.363127 6.407776 7.966504 7.850571 4.876128 5.365377 9.458042 7.524537 9.142279 2.860967 2.801679 4.118959 2.115801 5.449080 1.088696 5.950338 6.511804 7.319103 7.780866 8.134453 4.668838 7.058811 7.932933 4.747095 9.697543 10.037794 9.921045 8.251182 7.747032 6.511504 1.789067 1.774684 0.000000 4.417103 6.250745 8.723196 7.089999 3.844036 4.607544 5.662009 3.022417 3.833277 4.362787 6.185403 6.667833 3.922150 5.392895 7.175132 6.508702 7.518687 3.066150 3.033818 2.723573 4.229554 2.160701 5.450133 1.085069 3.408167 2.151644 3.879257 3.401971 2.994367 4.520777 7.437233 4.052924 7.142207 8.174779 7.218739 7.597559 6.373238 6.135840 6.305477 5.798428 5.471134 0.000000 5.368606 7.189125 9.731075 8.946926 6.150663 3.998347 7.169397 4.773798 2.745388 6.372150 6.450426 7.592073 6.043782 6.775398 7.199570 5.904286 8.829211 4.956755 3.974886 2.693358 4.567793 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949182 7.074644 8.032448 6.786109 6.663764 8.020083 7.739440 6.812338 5.164684 5.662271 6.175987 6.600783 6.494545 4.301900 0.000000 4.324665 7.612862 8.581885 6.850079 6.093562 6.724048 6.311705 4.714860 5.644694 4.887409 6.198819 6.942007 5.228153 6.562257 6.691261 6.846283 7.442059 5.266358 5.314088 4.655317 6.549655 3.407442 7.854920 2.149591 3.878514 1.085537 3.403286 2.157446 4.373681 4.750818 7.894961 5.513064 6.486958 7.780842 6.489016 7.909316 6.558492 6.868267 8.637674 8.240222 7.880303 2.471967 4.963366 0.000000 5.295460 8.406990 9.607099 8.760096 7.764654 6.329412 7.697378 5.996363 4.977018 6.746084 6.466405 7.837759 6.967994 7.744405 6.718747 6.278798 8.766716 6.556678 5.909132 4.644165 6.780488 3.408123 8.239860 3.879895 2.150060 3.403386 1.085622 2.157133 5.081220 7.226803 8.462456 7.752537 5.956514 7.619731 7.064149 7.162590 5.395501 6.454240 8.551798 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791724 8.592277 9.039690 7.753918 7.744676 7.399220 7.311105 5.974517 6.082191 6.093837 6.340019 7.528466 6.630303 7.652283 6.447147 6.739255 8.094510 6.678889 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253611 6.201660 8.396124 7.230491 5.854383 7.491380 6.399192 7.704713 6.105113 7.015335 9.563239 9.499360 9.193081 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5746;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.939;-2.4451,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8703;.6215,-1.537,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1038;4.2574,2.4971,.6769;3.301,-.254,3.0504;1.8368,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3907,1.1382,-1.7858;-3.2292,1.578,2.4107;-1.6236,3.4862,-1.8807;-2.4619,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309829 0.000000 4.638647 5.243726 0.000000 3.597642 5.028259 2.267295 0.000000 5.388949 3.982738 8.327571 7.102756 0.000000 7.142245 6.804394 11.075421 10.126933 4.248998 0.000000 2.634602 2.377793 3.561927 2.762413 4.772612 7.734967 0.000000 3.199211 3.258696 6.742780 5.592442 2.275910 4.577168 3.290581 0.000000 6.431031 6.948475 10.674017 9.661677 4.625239 1.404520 7.481194 4.340924 0.000000 1.851564 3.293842 4.473808 3.037354 4.290470 7.110013 1.460854 2.571361 6.691823 0.000000 1.897130 3.940026 3.309004 3.276947 6.362402 8.193763 2.419780 4.298642 7.631876 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.131001 8.697577 1.458099 4.434685 8.336696 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405989 2.781077 5.944650 2.111065 1.433586 5.772227 1.561893 3.779813 3.463975 0.000000 3.304528 1.214221 4.758655 4.116506 3.715157 6.739995 1.382108 2.569830 6.688956 2.089031 3.270794 2.578025 1.562484 0.000000 2.790893 5.415519 3.177055 3.505777 7.818466 9.449814 3.735911 5.692530 8.750971 3.948461 1.533089 2.600640 5.193118 4.756978 0.000000 2.806444 3.733981 4.357390 4.709823 6.351993 7.606887 3.191688 4.352909 7.128443 3.663746 1.537148 2.560011 4.179797 3.469868 2.515956 0.000000 3.602787 4.516614 1.256072 1.258200 7.229203 10.062041 2.501803 5.631323 9.645187 3.259795 2.630318 1.563573 4.501082 3.815831 2.882145 3.898999 0.000000 4.544174 3.891552 7.984826 6.810814 1.235257 3.643650 4.453910 1.363587 3.730521 3.818779 5.627490 5.682831 2.443543 3.495056 7.041081 5.535109 6.880627 0.000000 5.252068 5.022021 9.098607 8.000447 2.379785 2.218736 5.666356 2.420078 2.275991 4.966743 6.403788 6.744857 3.769562 4.738045 7.733184 6.091385 8.022443 1.486745 0.000000 5.220726 5.959461 9.487288 8.381729 3.720823 2.171061 6.267820 3.112667 1.317485 5.405239 6.519614 7.166641 4.535731 5.556004 7.670853 6.184225 8.420210 2.675332 1.440424 0.000000 6.543692 5.723897 10.210001 9.227133 2.964080 1.344400 6.762613 3.643948 2.248747 6.214948 7.546434 7.840245 4.903177 5.682840 8.908083 7.057876 9.179956 2.525235 1.374048 2.216952 0.000000 4.469153 6.311530 9.013507 7.817067 4.538431 3.579911 6.077766 3.295539 2.404764 5.024872 5.970053 6.819933 4.573598 5.682767 6.915024 5.832713 7.938920 3.397999 2.650950 1.480003 3.675092 0.000000 7.552804 5.876724 10.772839 9.878511 3.135406 2.412268 7.300115 4.473481 3.634803 6.958477 8.373311 8.444179 5.492171 6.066789 9.817860 7.837887 9.786671 3.235514 2.631024 3.696266 1.486243 5.137488 0.000000 4.131780 6.451555 8.673365 7.189795 4.522811 4.597104 5.801265 3.273793 3.562718 4.528582 5.889680 6.618235 4.281284 5.612049 6.763175 6.112943 7.522813 3.532606 3.253399 2.508116 4.449106 1.404131 5.814319 0.000000 4.733817 6.992748 9.268104 8.283509 5.790962 4.267863 6.685658 4.300941 2.945820 5.724516 6.058867 7.168466 5.509288 6.412566 6.787591 5.769319 8.296368 4.593950 3.789048 2.495667 4.639917 1.403886 6.107632 2.423329 0.000000 4.081805 7.234611 8.599117 7.063106 5.752777 5.886603 6.173285 4.258704 4.729149 4.826859 5.902905 6.780897 5.011700 6.280257 6.482468 6.322131 7.485408 4.779622 4.618600 3.785499 5.822765 2.426206 7.201540 1.394558 2.793004 0.000000 4.685862 7.717213 9.193780 8.168423 6.792045 5.634491 7.006102 5.087365 4.285789 5.958332 6.067707 7.314285 6.089841 7.000492 6.504165 5.987543 8.257419 5.607043 5.009210 3.777656 5.969534 2.426678 7.439679 2.794281 1.394350 2.418139 0.000000 4.369365 7.829837 8.863298 7.574263 6.778517 6.324325 6.768405 5.071958 5.023387 5.548282 5.990979 7.128093 5.873131 6.942146 6.346569 6.261166 7.861095 5.686779 5.348664 4.282893 6.469735 2.803620 7.916505 2.420093 2.419039 1.397192 1.396848 0.000000 2.708989 3.653512 6.685442 5.665856 3.177958 4.520972 3.488250 1.012986 4.038158 2.729845 3.870214 4.361986 2.101444 2.978352 5.174506 3.797603 5.620628 2.071269 2.577692 2.814805 3.837846 2.715357 4.876052 2.893600 3.491155 3.759565 4.233593 4.349201 0.000000 2.442739 4.161077 4.574155 2.682730 4.770207 7.807768 2.160940 3.325236 7.352928 1.087480 3.446193 3.056287 2.278106 2.956529 4.375689 4.591221 3.318430 4.441125 5.625336 6.039660 6.901556 5.555589 7.639081 4.804050 6.313773 4.933237 6.407343 5.771242 3.571741 0.000000 3.664896 2.970978 2.505408 3.245171 6.460510 8.958188 2.078015 4.927951 8.714879 3.368519 2.188506 1.092690 4.011143 2.763951 3.128964 2.568132 2.177005 6.074627 7.113354 7.621574 8.082095 7.425750 8.555018 7.381462 7.736832 7.650237 7.989332 7.948577 4.878906 4.024763 0.000000 3.850384 3.087931 6.180967 4.746264 2.436223 6.206805 2.763910 2.064011 6.164478 2.234018 4.739845 4.208505 1.091820 2.223538 6.100998 5.234071 5.023217 2.564146 4.019630 4.952567 5.059553 5.106426 5.476282 4.655576 6.202716 5.440652 6.807180 6.475394 2.945743 2.511765 4.744188 0.000000 3.010241 6.055931 4.250996 4.477281 8.167954 9.313530 4.533036 5.945064 8.499785 4.531818 2.174707 3.548650 5.693022 5.411881 1.094254 2.720184 3.958402 7.264475 7.761133 7.502698 8.922273 6.634898 9.941342 6.578352 6.298296 6.188289 5.886684 5.827624 5.268942 5.001356 4.040964 6.660081 0.000000 3.774482 5.659901 2.824190 3.861209 8.500947 10.185556 4.191199 6.458027 9.561724 4.711182 2.160433 2.832055 5.879590 5.183866 1.094032 2.786639 2.970079 7.781962 8.507205 8.517982 9.616736 7.854038 10.436509 7.780038 7.699072 7.553825 7.466770 7.392155 5.984198 5.161346 3.016841 6.774012 1.774277 0.000000 2.938696 5.908079 2.982554 2.915145 8.082508 9.973126 3.897945 6.003208 9.234989 3.939039 2.181423 2.864346 5.371652 5.100158 1.091261 3.476098 2.611984 7.366660 8.144934 8.087536 9.391351 7.238196 10.320397 6.875791 7.196472 6.457765 6.793962 6.411892 5.570062 4.089038 3.599504 6.159131 1.775809 1.770824 0.000000 3.789868 4.128437 4.179317 5.053664 7.203822 8.473518 3.778236 5.328548 8.064439 4.521231 2.167101 2.858638 5.048273 4.087726 2.729771 1.096631 4.038302 6.463863 7.038364 7.180110 7.919662 6.887142 8.596536 7.207081 6.762793 7.398422 6.963518 7.280109 4.836308 5.400485 2.499362 6.057361 3.005474 2.549831 3.757162 0.000000 2.964073 4.581533 5.223768 5.457532 6.693001 7.353424 4.060120 4.591709 6.731058 4.223504 2.183084 3.519104 4.713211 4.277445 2.784023 1.094014 4.756720 5.728276 6.036237 5.882113 6.990904 5.404009 7.913558 5.810938 5.102473 5.930167 5.235742 5.655450 3.835878 5.129471 3.645826 5.801258 2.537299 3.187614 3.766933 1.771938 0.000000 3.037183 2.849529 4.855288 5.030364 5.480102 6.822039 2.928041 3.658976 6.502718 3.465143 2.193253 2.753126 3.570387 2.769770 3.481866 1.092793 4.278680 4.720108 5.306820 5.579143 6.186000 5.471110 6.859327 5.846080 5.583500 6.293234 6.047154 6.387337 3.220828 4.506195 2.641257 4.609487 3.751006 3.773207 4.338498 1.771825 1.771111 0.000000 8.044025 6.120385 11.121688 10.426430 4.005379 2.676884 7.758943 5.106583 3.978568 7.560034 8.683308 8.796388 6.121406 6.481261 10.118242 7.967582 10.213390 4.007657 3.337704 4.238831 2.131388 5.692590 1.094062 6.542039 6.479174 7.903457 7.851286 8.481094 5.395492 8.332794 8.791432 6.221392 10.207669 10.662040 10.715652 8.635073 8.011230 6.964420 0.000000 8.389607 6.832056 11.691128 10.674153 3.692463 2.750674 8.173352 5.268059 4.020997 7.741348 9.327409 9.377435 6.269341 6.966692 10.762811 8.863290 10.666527 3.947781 3.297254 4.235477 2.129223 5.667161 1.095091 6.252441 6.690387 7.643889 8.005597 8.424350 5.714328 8.329493 9.535290 6.120028 10.880748 11.420436 11.213478 9.650667 8.923605 7.901733 1.768414 0.000000 7.230864 5.131347 10.119861 9.225599 2.434502 3.313930 6.642240 4.084419 4.363127 6.407772 7.966515 7.850578 4.876123 5.365380 9.458053 7.524559 9.142281 2.860966 2.801679 4.118959 2.115801 5.449081 1.088696 5.950333 6.511811 7.319100 7.780872 8.134454 4.668831 7.058802 7.932944 4.747084 9.697557 10.037809 9.921050 8.251208 7.747056 6.511528 1.789067 1.774684 0.000000 4.417073 6.250720 8.723160 7.089961 3.844010 4.607551 5.661975 3.022395 3.833287 4.362751 6.185375 6.667801 3.922120 5.392866 7.175104 6.508684 7.518651 3.066128 3.033811 2.723574 4.229554 2.160701 5.450131 1.085069 3.408168 2.151644 3.879257 3.401971 2.994352 4.520738 7.437203 4.052896 7.142184 8.174751 7.218705 7.597541 6.373226 6.135825 6.305473 5.798436 5.471124 0.000000 5.368654 7.189172 9.731137 8.946976 6.150678 3.998339 7.169447 4.773827 2.745374 6.372189 6.450492 7.592133 6.043814 6.775443 7.199638 5.904362 8.829268 4.956773 3.974894 2.693357 4.567794 2.154076 5.980818 3.404155 1.084873 3.877859 2.156806 3.404426 3.949217 7.074676 8.032512 6.786134 6.663834 8.020156 7.739500 6.812418 5.164765 5.662343 6.175991 6.600779 6.494556 4.301900 0.000000 4.324638 7.612844 8.581852 6.850047 6.093545 6.724052 6.311679 4.714852 5.644700 4.887383 6.198792 6.941979 5.228136 6.562237 6.691231 6.846264 7.442027 5.266346 5.314084 4.655317 6.549654 3.407442 7.854919 2.149591 3.878514 1.085537 3.403286 2.157446 4.373679 4.750789 7.894935 5.513050 6.486931 7.780812 6.488981 7.909295 6.558476 6.868252 8.637670 8.240229 7.880296 2.471966 4.963365 0.000000 5.295514 8.407034 9.607167 8.760155 7.764665 6.329406 7.697429 5.996391 4.977009 6.746127 6.466473 7.837821 6.968028 7.744449 6.718822 6.278869 8.766780 6.556693 5.909138 4.644164 6.780489 3.408123 8.239862 3.879895 2.150060 3.403386 1.085622 2.157133 5.081256 7.226841 8.462521 7.752566 5.956593 7.619809 7.064218 7.162665 5.395577 6.454303 8.551801 8.830819 8.630209 4.964877 2.481110 4.302582 0.000000 4.791744 8.592292 9.039712 7.753941 7.744675 7.399219 7.311123 5.974530 6.082191 6.093853 6.340042 7.528487 6.630317 7.652299 6.447171 6.739278 8.094533 6.678893 6.417583 5.368536 7.553696 3.889326 8.996673 3.403321 3.402761 2.156327 2.156504 1.085707 5.253631 6.201674 8.396145 7.230504 5.854408 7.491403 6.399213 7.704736 6.105136 7.015356 9.563238 9.499363 9.193082 4.297363 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.1769;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3194,.2327,2.4057;4.8968,-.434,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2111;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2039,.4476;-2.2119,1.8477,-1.3663;-2.6987,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0878,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6492,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2726,1.0782,-2.1289;-3.123,2.4556,1.8569;-1.189,3.2388,-2.6466;-2.0379,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726363 0.1133972 0.0914603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8807;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309831 0.000000 4.638646 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388949 3.982717 8.327567 7.102762 0.000000 7.142239 6.804383 11.075408 10.126929 4.248999 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734960 0.000000 3.199208 3.258695 6.742777 5.592440 2.275910 4.577168 3.290579 0.000000 6.431021 6.948462 10.674001 9.661669 4.625241 1.404521 7.481184 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290474 7.110012 1.460853 2.571360 6.691819 0.000000 1.897130 3.940026 3.309005 3.276945 6.362392 8.193744 2.419779 4.298636 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697564 1.458099 4.434681 8.336679 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405990 2.781077 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739988 1.382108 2.569829 6.688947 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177056 3.505777 7.818458 9.449794 3.735911 5.692524 8.750947 3.948463 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733980 4.357392 4.709822 6.351972 7.606856 3.191686 4.352898 7.128409 3.663744 1.537148 2.560011 4.179792 3.469866 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062031 2.501803 5.631321 9.645173 3.259795 2.630317 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544173 3.891539 7.984821 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495048 7.041073 5.535089 6.880624 0.000000 5.252063 5.022009 9.098598 8.000446 2.379786 2.218736 5.666350 2.420078 2.275991 4.966743 6.403773 6.744846 3.769561 4.738037 7.733170 6.091360 8.022437 1.486745 0.000000 5.220717 5.959448 9.487275 8.381722 3.720824 2.171061 6.267811 3.112662 1.317485 5.405235 6.519595 7.166626 4.535727 5.555994 7.670833 6.184195 8.420199 2.675331 1.440424 0.000000 6.543688 5.723886 10.209992 9.227133 2.964079 1.344400 6.762608 3.643950 2.248746 6.214949 7.546419 7.840235 4.903179 5.682835 8.908068 7.057850 9.179950 2.525235 1.374049 2.216952 0.000000 4.469139 6.311516 9.013490 7.817055 4.538433 3.579912 6.077753 3.295529 2.404765 5.024863 5.970030 6.819915 4.573590 5.682754 6.915003 5.832682 7.938905 3.397997 2.650950 1.480003 3.675092 0.000000 7.552803 5.876716 10.772833 9.878514 3.135404 2.412267 7.300114 4.473486 3.634803 6.958481 8.373299 8.444172 5.492176 6.066787 9.817847 7.837865 9.786669 3.235516 2.631024 3.696266 1.486243 5.137488 0.000000 4.131791 6.451562 8.673377 7.189811 4.522826 4.597101 5.801277 3.273799 3.562712 4.528597 5.889687 6.618246 4.281294 5.612058 6.763183 6.112942 7.522827 3.532616 3.253403 2.508115 4.449107 1.404131 5.814320 0.000000 4.733777 6.992712 9.268056 8.283470 5.790954 4.267868 6.685619 4.300917 2.945828 5.724485 6.058814 7.168419 5.509262 6.412531 6.787537 5.769259 8.296324 4.593937 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081813 7.234615 8.599128 7.063117 5.752789 5.886600 6.173293 4.258704 4.729145 4.826869 5.902911 6.780905 5.011705 6.280263 6.482476 6.322131 7.485418 4.779629 4.618603 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685818 7.717178 9.193729 8.168379 6.792037 5.634496 7.006061 5.087340 4.285795 5.958298 6.067653 7.314236 6.089813 7.000457 6.504108 5.987485 8.257370 5.607031 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369344 7.829821 8.863276 7.574242 6.778519 6.324326 6.768386 5.071944 5.023387 5.548266 5.990953 7.128071 5.873117 6.942130 6.346543 6.261138 7.861073 5.686776 5.348663 4.282893 6.469734 2.803619 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708980 3.653518 6.685436 5.665848 3.177959 4.520974 3.488247 1.012986 4.038154 2.729839 3.870205 4.361981 2.101444 2.978354 5.174496 3.797594 5.620621 2.071269 2.577692 2.814798 3.837849 2.715340 4.876060 2.893598 3.491122 3.759557 4.233559 4.349178 0.000000 2.442738 4.161076 4.574156 2.682731 4.770218 7.807772 2.160940 3.325236 7.352929 1.087481 3.446194 3.056288 2.278106 2.956528 4.375692 4.591221 3.318431 4.441132 5.625340 6.039661 6.901562 5.555585 7.639089 4.804068 6.313748 4.933250 6.407314 5.771230 3.571735 0.000000 3.664896 2.970979 2.505408 3.245171 6.460497 8.958170 2.078015 4.927947 8.714859 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568133 2.177005 6.074617 7.113340 7.621555 8.082081 7.425730 8.555007 7.381471 7.736782 7.650243 7.989282 7.948554 4.878902 4.024764 0.000000 3.850384 3.087932 6.180970 4.746268 2.436231 6.206811 2.763912 2.064012 6.164480 2.234019 4.739845 4.208507 1.091820 2.223539 6.100999 5.234068 5.023220 2.564151 4.019634 4.952567 5.059560 5.106421 5.476292 4.655586 6.202696 5.440656 6.807158 6.475382 2.945742 2.511766 4.744190 0.000000 3.010241 6.055931 4.250997 4.477279 8.167945 9.313507 4.533036 5.945057 8.499759 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720185 3.958402 7.264465 7.761117 7.502676 8.922255 6.634874 9.941328 6.578356 6.298240 6.188294 5.886624 5.827597 5.268931 5.001358 4.040964 6.660081 0.000000 3.774482 5.659900 2.824193 3.861210 8.500936 10.185532 4.191199 6.458020 9.561696 4.711183 2.160433 2.832055 5.879589 5.183865 1.094032 2.786639 2.970081 7.781950 8.507188 8.517959 9.616717 7.854014 10.436493 7.780045 7.699015 7.553832 7.466710 7.392129 5.984188 5.161350 3.016840 6.774013 1.774277 0.000000 2.938696 5.908079 2.982552 2.915144 8.082508 9.973113 3.897946 6.003204 9.234972 3.939041 2.181423 2.864345 5.371654 5.100158 1.091261 3.476098 2.611983 7.366656 8.144926 8.087522 9.391342 7.238181 10.320391 6.875804 7.196425 6.457778 6.793911 6.411870 5.570053 4.089043 3.599502 6.159134 1.775809 1.770824 0.000000 3.789868 4.128434 4.179320 5.053664 7.203798 8.473483 3.778235 5.328538 8.064403 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463842 7.038337 7.180078 7.919632 6.887110 8.596509 7.207080 6.762730 7.398422 6.963458 7.280081 4.836299 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581532 5.223770 5.457531 6.692979 7.353390 4.060119 4.591698 6.731021 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728256 6.036209 5.882080 6.990875 5.403975 7.913533 5.810933 5.102409 5.930164 5.235680 5.655422 3.835868 5.129470 3.645827 5.801254 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849528 4.855290 5.030363 5.480076 6.822008 2.928039 3.658964 6.502685 3.465140 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278680 4.720085 5.306792 5.579112 6.185972 5.471080 6.859303 5.846077 5.583443 6.293232 6.047101 6.387311 3.220821 4.506192 2.641258 4.609482 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044030 6.120387 11.121688 10.426439 4.005379 2.676880 7.758949 5.106596 3.978566 7.560045 8.683303 8.796388 6.121419 6.481268 10.118235 7.967566 10.213394 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479172 7.903460 7.851284 8.481094 5.395508 8.332808 8.791428 6.221410 10.207659 10.662028 10.715650 8.635053 8.011211 6.964404 0.000000 8.389601 6.832044 11.691119 10.674153 3.692456 2.750678 8.173346 5.268057 4.020999 7.741346 9.327394 9.377425 6.269340 6.966685 10.762796 8.863266 10.666522 3.947777 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714330 8.329495 9.535277 6.120031 10.880731 11.420418 11.213469 9.650639 8.923578 7.901706 1.768414 0.000000 7.230863 5.131335 10.119855 9.225604 2.434499 3.313929 6.642238 4.084424 4.363127 6.407776 7.966503 7.850570 4.876128 5.365376 9.458041 7.524535 9.142279 2.860967 2.801679 4.118959 2.115801 5.449080 1.088696 5.950339 6.511803 7.319104 7.780866 8.134453 4.668838 7.058812 7.932931 4.747096 9.697542 10.037792 9.921045 8.251180 7.747030 6.511501 1.789067 1.774683 0.000000 4.417106 6.250747 8.723198 7.090002 3.844038 4.607544 5.662012 3.022419 3.833277 4.362789 6.185405 6.667836 3.922153 5.392897 7.175134 6.508703 7.518690 3.066152 3.033819 2.723573 4.229555 2.160701 5.450133 1.085069 3.408167 2.151644 3.879257 3.401971 2.994368 4.520781 7.437235 4.052926 7.142208 8.174781 7.218741 7.597560 6.373239 6.135841 6.305478 5.798427 5.471135 0.000000 5.368603 7.189121 9.731070 8.946922 6.150662 3.998348 7.169394 4.773796 2.745389 6.372147 6.450421 7.592068 6.043779 6.775395 7.199565 5.904280 8.829207 4.956754 3.974885 2.693358 4.567792 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949180 7.074642 8.032443 6.786107 6.663759 8.020077 7.739435 6.812331 5.164678 5.662265 6.175987 6.600784 6.494544 4.301900 0.000000 4.324666 7.612864 8.581888 6.850082 6.093564 6.724048 6.311707 4.714861 5.644693 4.887412 6.198820 6.942009 5.228154 6.562259 6.691263 6.846284 7.442062 5.266359 5.314089 4.655317 6.549655 3.407442 7.854921 2.149591 3.878514 1.085537 3.403286 2.157446 4.373681 4.750821 7.894963 5.513065 6.486959 7.780844 6.489019 7.909317 6.558492 6.868268 8.637674 8.240222 7.880304 2.471967 4.963366 0.000000 5.295456 8.406986 9.607094 8.760092 7.764653 6.329413 7.697374 5.996361 4.977018 6.746081 6.466399 7.837754 6.967992 7.744402 6.718741 6.278792 8.766711 6.556677 5.909132 4.644165 6.780487 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081217 7.226801 8.462451 7.752535 5.956508 7.619724 7.064144 7.162584 5.395495 6.454234 8.551798 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791723 8.592276 9.039688 7.753917 7.744676 7.399220 7.311104 5.974516 6.082191 6.093836 6.340017 7.528464 6.630302 7.652282 6.447145 6.739252 8.094509 6.678889 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253609 6.201659 8.396122 7.230491 5.854381 7.491377 6.399190 7.704711 6.105111 7.015333 9.563239 9.499360 9.193081 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2038,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133975 0.0914606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8807;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; 0.000000 4.309831 0.000000 4.638646 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388949 3.982717 8.327567 7.102762 0.000000 7.142239 6.804383 11.075408 10.126929 4.248999 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734960 0.000000 3.199208 3.258695 6.742777 5.592440 2.275910 4.577168 3.290579 0.000000 6.431021 6.948462 10.674001 9.661669 4.625241 1.404521 7.481184 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290474 7.110012 1.460853 2.571360 6.691819 0.000000 1.897130 3.940026 3.309005 3.276945 6.362392 8.193744 2.419779 4.298636 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697564 1.458099 4.434681 8.336679 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405990 2.781077 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739988 1.382108 2.569829 6.688947 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177056 3.505777 7.818458 9.449794 3.735911 5.692524 8.750947 3.948463 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733980 4.357392 4.709822 6.351972 7.606856 3.191686 4.352898 7.128409 3.663744 1.537148 2.560011 4.179792 3.469866 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062031 2.501803 5.631321 9.645173 3.259795 2.630317 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544173 3.891539 7.984821 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495048 7.041073 5.535089 6.880624 0.000000 5.252063 5.022009 9.098598 8.000446 2.379786 2.218736 5.666350 2.420078 2.275991 4.966743 6.403773 6.744846 3.769561 4.738037 7.733170 6.091360 8.022437 1.486745 0.000000 5.220717 5.959448 9.487275 8.381722 3.720824 2.171061 6.267811 3.112662 1.317485 5.405235 6.519595 7.166626 4.535727 5.555994 7.670833 6.184195 8.420199 2.675331 1.440424 0.000000 6.543688 5.723886 10.209992 9.227133 2.964079 1.344400 6.762608 3.643950 2.248746 6.214949 7.546419 7.840235 4.903179 5.682835 8.908068 7.057850 9.179950 2.525235 1.374049 2.216952 0.000000 4.469139 6.311516 9.013490 7.817055 4.538433 3.579912 6.077753 3.295529 2.404765 5.024863 5.970030 6.819915 4.573590 5.682754 6.915003 5.832682 7.938905 3.397997 2.650950 1.480003 3.675092 0.000000 7.552803 5.876716 10.772833 9.878514 3.135404 2.412267 7.300114 4.473486 3.634803 6.958481 8.373299 8.444172 5.492176 6.066787 9.817847 7.837865 9.786669 3.235516 2.631024 3.696266 1.486243 5.137488 0.000000 4.131791 6.451562 8.673377 7.189811 4.522826 4.597101 5.801277 3.273799 3.562712 4.528597 5.889687 6.618246 4.281294 5.612058 6.763183 6.112942 7.522827 3.532616 3.253403 2.508115 4.449107 1.404131 5.814320 0.000000 4.733777 6.992712 9.268056 8.283470 5.790954 4.267868 6.685619 4.300917 2.945828 5.724485 6.058814 7.168419 5.509262 6.412531 6.787537 5.769259 8.296324 4.593937 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081813 7.234615 8.599128 7.063117 5.752789 5.886600 6.173293 4.258704 4.729145 4.826869 5.902911 6.780905 5.011705 6.280263 6.482476 6.322131 7.485418 4.779629 4.618603 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685818 7.717178 9.193729 8.168379 6.792037 5.634496 7.006061 5.087340 4.285795 5.958298 6.067653 7.314236 6.089813 7.000457 6.504108 5.987485 8.257370 5.607031 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369344 7.829821 8.863276 7.574242 6.778519 6.324326 6.768386 5.071944 5.023387 5.548266 5.990953 7.128071 5.873117 6.942130 6.346543 6.261138 7.861073 5.686776 5.348663 4.282893 6.469734 2.803619 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708980 3.653518 6.685436 5.665848 3.177959 4.520974 3.488247 1.012986 4.038154 2.729839 3.870205 4.361981 2.101444 2.978354 5.174496 3.797594 5.620621 2.071269 2.577692 2.814798 3.837849 2.715340 4.876060 2.893598 3.491122 3.759557 4.233559 4.349178 0.000000 2.442738 4.161076 4.574156 2.682731 4.770218 7.807772 2.160940 3.325236 7.352929 1.087481 3.446194 3.056288 2.278106 2.956528 4.375692 4.591221 3.318431 4.441132 5.625340 6.039661 6.901562 5.555585 7.639089 4.804068 6.313748 4.933250 6.407314 5.771230 3.571735 0.000000 3.664896 2.970979 2.505408 3.245171 6.460497 8.958170 2.078015 4.927947 8.714859 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568133 2.177005 6.074617 7.113340 7.621555 8.082081 7.425730 8.555007 7.381471 7.736782 7.650243 7.989282 7.948554 4.878902 4.024764 0.000000 3.850384 3.087932 6.180970 4.746268 2.436231 6.206811 2.763912 2.064012 6.164480 2.234019 4.739845 4.208507 1.091820 2.223539 6.100999 5.234068 5.023220 2.564151 4.019634 4.952567 5.059560 5.106421 5.476292 4.655586 6.202696 5.440656 6.807158 6.475382 2.945742 2.511766 4.744190 0.000000 3.010241 6.055931 4.250997 4.477279 8.167945 9.313507 4.533036 5.945057 8.499759 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720185 3.958402 7.264465 7.761117 7.502676 8.922255 6.634874 9.941328 6.578356 6.298240 6.188294 5.886624 5.827597 5.268931 5.001358 4.040964 6.660081 0.000000 3.774482 5.659900 2.824193 3.861210 8.500936 10.185532 4.191199 6.458020 9.561696 4.711183 2.160433 2.832055 5.879589 5.183865 1.094032 2.786639 2.970081 7.781950 8.507188 8.517959 9.616717 7.854014 10.436493 7.780045 7.699015 7.553832 7.466710 7.392129 5.984188 5.161350 3.016840 6.774013 1.774277 0.000000 2.938696 5.908079 2.982552 2.915144 8.082508 9.973113 3.897946 6.003204 9.234972 3.939041 2.181423 2.864345 5.371654 5.100158 1.091261 3.476098 2.611983 7.366656 8.144926 8.087522 9.391342 7.238181 10.320391 6.875804 7.196425 6.457778 6.793911 6.411870 5.570053 4.089043 3.599502 6.159134 1.775809 1.770824 0.000000 3.789868 4.128434 4.179320 5.053664 7.203798 8.473483 3.778235 5.328538 8.064403 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463842 7.038337 7.180078 7.919632 6.887110 8.596509 7.207080 6.762730 7.398422 6.963458 7.280081 4.836299 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581532 5.223770 5.457531 6.692979 7.353390 4.060119 4.591698 6.731021 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728256 6.036209 5.882080 6.990875 5.403975 7.913533 5.810933 5.102409 5.930164 5.235680 5.655422 3.835868 5.129470 3.645827 5.801254 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849528 4.855290 5.030363 5.480076 6.822008 2.928039 3.658964 6.502685 3.465140 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278680 4.720085 5.306792 5.579112 6.185972 5.471080 6.859303 5.846077 5.583443 6.293232 6.047101 6.387311 3.220821 4.506192 2.641258 4.609482 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044030 6.120387 11.121688 10.426439 4.005379 2.676880 7.758949 5.106596 3.978566 7.560045 8.683303 8.796388 6.121419 6.481268 10.118235 7.967566 10.213394 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479172 7.903460 7.851284 8.481094 5.395508 8.332808 8.791428 6.221410 10.207659 10.662028 10.715650 8.635053 8.011211 6.964404 0.000000 8.389601 6.832044 11.691119 10.674153 3.692456 2.750678 8.173346 5.268057 4.020999 7.741346 9.327394 9.377425 6.269340 6.966685 10.762796 8.863266 10.666522 3.947777 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714330 8.329495 9.535277 6.120031 10.880731 11.420418 11.213469 9.650639 8.923578 7.901706 1.768414 0.000000 7.230863 5.131335 10.119855 9.225604 2.434499 3.313929 6.642238 4.084424 4.363127 6.407776 7.966503 7.850570 4.876128 5.365376 9.458041 7.524535 9.142279 2.860967 2.801679 4.118959 2.115801 5.449080 1.088696 5.950339 6.511803 7.319104 7.780866 8.134453 4.668838 7.058812 7.932931 4.747096 9.697542 10.037792 9.921045 8.251180 7.747030 6.511501 1.789067 1.774683 0.000000 4.417106 6.250747 8.723198 7.090002 3.844038 4.607544 5.662012 3.022419 3.833277 4.362789 6.185405 6.667836 3.922153 5.392897 7.175134 6.508703 7.518690 3.066152 3.033819 2.723573 4.229555 2.160701 5.450133 1.085069 3.408167 2.151644 3.879257 3.401971 2.994368 4.520781 7.437235 4.052926 7.142208 8.174781 7.218741 7.597560 6.373239 6.135841 6.305478 5.798427 5.471135 0.000000 5.368603 7.189121 9.731070 8.946922 6.150662 3.998348 7.169394 4.773796 2.745389 6.372147 6.450421 7.592068 6.043779 6.775395 7.199565 5.904280 8.829207 4.956754 3.974885 2.693358 4.567792 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949180 7.074642 8.032443 6.786107 6.663759 8.020077 7.739435 6.812331 5.164678 5.662265 6.175987 6.600784 6.494544 4.301900 0.000000 4.324666 7.612864 8.581888 6.850082 6.093564 6.724048 6.311707 4.714861 5.644693 4.887412 6.198820 6.942009 5.228154 6.562259 6.691263 6.846284 7.442062 5.266359 5.314089 4.655317 6.549655 3.407442 7.854921 2.149591 3.878514 1.085537 3.403286 2.157446 4.373681 4.750821 7.894963 5.513065 6.486959 7.780844 6.489019 7.909317 6.558492 6.868268 8.637674 8.240222 7.880304 2.471967 4.963366 0.000000 5.295456 8.406986 9.607094 8.760092 7.764653 6.329413 7.697374 5.996361 4.977018 6.746081 6.466399 7.837754 6.967992 7.744402 6.718741 6.278792 8.766711 6.556677 5.909132 4.644165 6.780487 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081217 7.226801 8.462451 7.752535 5.956508 7.619724 7.064144 7.162584 5.395495 6.454234 8.551798 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791723 8.592276 9.039688 7.753917 7.744676 7.399220 7.311104 5.974516 6.082191 6.093836 6.340017 7.528464 6.630302 7.652282 6.447145 6.739252 8.094509 6.678889 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253609 6.201659 8.396122 7.230491 5.854381 7.491377 6.399190 7.704711 6.105111 7.015333 9.563239 9.499360 9.193081 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2038,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133975 0.0914606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006411053 0.015921288 -0.009268214 0.005468010 -0.005661944 0.001751913 -0.050846306 0.022380149 -0.032952589 -0.014021035 0.020826334 -0.025229221 0.000372202 -0.002781892 -0.003691083 0.006101876 -0.006521832 -0.002786471 -0.000863117 -0.013414629 -0.002052663 -0.021799241 -0.023171732 0.021845314 0.008839880 0.009989319 -0.008651660 -0.016754871 -0.000432390 0.005264582 -0.007683187 0.003263729 0.013046646 0.001621220 0.014466422 -0.016409155 -0.052819967 -0.005921558 -0.009603906 -0.015594613 -0.001708859 -0.005535588 0.005024600 0.005886546 -0.001335125 -0.005200596 -0.005857342 -0.001360514 0.102977044 -0.037764925 0.070646590 0.031887328 0.015818452 -0.009170507 0.028225483 -0.010600307 -0.018152190 -0.037789065 0.001154352 0.030166415 -0.022875360 -0.008200234 0.014327389 0.000733709 0.018713736 -0.003189156 0.006098526 -0.004062936 -0.000869347 -0.003749432 0.005261833 -0.008653933 0.004191579 0.006478631 0.007030045 -0.002181070 0.000953380 -0.003882848 0.002726928 0.003594587 0.002475942 0.001546420 0.004425013 -0.000409744 0.008843612 0.002959097 0.001070251 0.010690579 -0.001362845 0.003867240 -0.003607970 -0.002497764 -0.008174318 0.029517504 -0.004756271 -0.020203149 0.003768994 0.004748774 0.001132002 0.002852916 0.001368654 0.002248848 0.004478646 0.002781150 0.004179345 -0.004204479 -0.005130157 0.001619095 -0.001579209 -0.005946377 0.004925987 -0.004231552 -0.004042931 0.003703784 -0.001756436 -0.003232104 0.001810771 -0.001744326 -0.003930416 -0.000297816 -0.001349077 -0.000542424 -0.000800194 0.001961483 0.001181780 0.002135970 -0.001874139 0.001552667 -0.002034985 0.000900628 -0.001537850 0.002374269 -0.002020322 -0.001945343 -0.001595755 -0.000694849 -0.002700833 0.000687734 0.102977044 0.016522624 4 -1673.57667989 PT312041.200S 2021-10-18T00:53:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.039019 -0.523044 -0.738224 -0.597364 -0.569189 -0.378461 -0.411238 -0.584655 -0.266472 -0.061509 -0.104519 -0.012581 -0.013926 0.604899 -0.332598 -0.320828 0.531601 0.560573 -0.048858 0.196105 0.374581 0.017373 -0.380231 -0.089471 -0.122757 -0.100409 -0.085056 -0.091467 0.296232 0.162185 0.136064 0.140642 0.110157 0.131456 0.121803 0.117832 0.130094 0.119310 0.152000 0.157507 0.154670 0.114488 0.123567 0.113503 0.115139 0.112059 -1.00000 -88.87230 -19.24537 -19.13842 -19.12601 -19.05961 -19.05822 -14.38882 -14.37344 -14.36529 -10.30752 -10.29555 -10.27685 -10.25418 -10.24692 -10.24536 -10.24358 -10.23534 -10.21604 -10.21561 -10.21188 -10.20245 -10.20105 -10.19907 -10.19864 -10.19822 -10.19774 -10.17835 -10.17557 -7.93343 -5.89829 -5.89497 -5.88838 -1.15033 -1.05259 -1.04296 -0.99494 -0.97585 -0.93121 -0.90463 -0.89663 -0.85661 -0.82642 -0.82108 -0.77325 -0.75926 -0.75385 -0.73209 -0.72428 -0.68794 -0.68520 -0.64843 -0.62926 -0.61918 -0.61330 -0.59556 -0.57159 -0.55980 -0.54505 -0.53386 -0.51238 -0.50897 -0.49900 -0.48910 -0.47972 -0.47499 -0.46604 -0.45662 -0.45335 -0.44789 -0.43404 -0.43101 -0.42747 -0.42610 -0.42256 -0.41550 -0.41368 -0.40420 -0.40281 -0.39570 -0.39345 -0.38379 -0.38109 -0.37833 -0.37454 -0.37113 -0.35774 -0.35490 -0.35209 -0.35115 -0.34384 -0.33610 -0.32270 -0.31307 -0.30898 -0.29407 -0.27593 -0.26318 -0.26098 -0.25991 -0.25357 -0.24900 -0.23058 -0.21916 -0.20488 -0.20139 -0.03964 -0.02673 -0.01103 0.00191 0.01399 0.01476 0.05541 0.07799 0.08866 0.09311 0.09856 0.10399 0.11639 0.12497 0.13161 0.13993 0.14340 0.14535 0.14803 0.15392 0.15728 0.16202 0.16513 0.16933 0.17284 0.18021 0.18106 0.18691 0.18958 0.19317 0.19837 0.20195 0.20805 0.22335 0.23607 0.24917 0.25565 0.25886 0.26984 0.27581 0.28137 0.29345 0.29572 0.29913 0.31762 0.31938 0.32855 0.33980 0.34597 0.35863 0.36509 0.37360 0.38877 0.39191 0.41181 0.41544 0.43773 0.45557 0.45935 0.46650 0.49219 0.50041 0.50735 0.51606 0.52287 0.52591 0.52832 0.53719 0.54386 0.54491 0.55616 0.55930 0.56570 0.57566 0.57711 0.58180 0.58445 0.58819 0.59506 0.59649 0.59934 0.60723 0.61030 0.61612 0.62075 0.62398 0.62942 0.63479 0.64257 0.65605 0.65876 0.66371 0.66744 0.67920 0.68153 0.69393 0.70095 0.71489 0.72019 0.72564 0.73233 0.73580 0.73873 0.74916 0.75684 0.76757 0.77696 0.78652 0.79328 0.80359 0.80656 0.81134 0.81276 0.81694 0.82300 0.82845 0.83281 0.83869 0.84598 0.84881 0.85445 0.85527 0.86016 0.86815 0.87726 0.88472 0.88680 0.89252 0.90031 0.90397 0.90908 0.91391 0.91691 0.92949 0.93201 0.93471 0.94165 0.94682 0.95283 0.95752 0.97345 0.97576 0.98800 0.99764 1.00233 1.00745 1.01486 1.02067 1.02662 1.03058 1.03683 1.05080 1.06295 1.07069 1.07979 1.08927 1.10644 1.11207 1.11846 1.13313 1.14060 1.14661 1.15916 1.16082 1.17730 1.18530 1.20084 1.21695 1.23211 1.24181 1.24468 1.24783 1.27192 1.29961 1.30349 1.32398 1.33062 1.33293 1.35554 1.37431 1.38742 1.39107 1.39676 1.40033 1.40830 1.41164 1.41321 1.42435 1.42817 1.44235 1.44285 1.46772 1.47067 1.47557 1.49178 1.50298 1.51564 1.53549 1.56027 1.57903 1.58728 1.61231 1.61788 1.62297 1.63324 1.64437 1.66018 1.68741 1.69980 1.71626 1.72909 1.74090 1.75163 1.76671 1.77294 1.78198 1.79062 1.79408 1.79809 1.80113 1.82013 1.82309 1.83406 1.83512 1.84705 1.85697 1.85865 1.86216 1.86683 1.87686 1.88024 1.88400 1.89157 1.90112 1.90684 1.91015 1.91705 1.91844 1.92987 1.94216 1.94740 1.95760 1.96467 1.97040 1.97926 1.98758 1.99389 2.00528 2.01010 2.02036 2.02730 2.03016 2.04455 2.04617 2.05237 2.05604 2.05779 2.06142 2.07295 2.08587 2.09482 2.09807 2.11217 2.11761 2.12274 2.13586 2.14037 2.15363 2.16398 2.17408 2.18088 2.19397 2.20808 2.21554 2.23162 2.24331 2.24744 2.25516 2.26629 2.27532 2.28250 2.28550 2.29941 2.31244 2.32169 2.34661 2.36586 2.37241 2.37727 2.38415 2.39229 2.39675 2.40761 2.41464 2.42200 2.43865 2.44882 2.45490 2.47105 2.47264 2.47936 2.48610 2.50410 2.51154 2.52158 2.52790 2.54127 2.54458 2.54811 2.56505 2.57151 2.58225 2.59196 2.59457 2.59925 2.61172 2.62320 2.63140 2.63966 2.64506 2.64883 2.65665 2.66856 2.69994 2.70293 2.71280 2.71910 2.74030 2.74355 2.75138 2.76052 2.76419 2.76978 2.79373 2.80151 2.80538 2.82275 2.83657 2.83850 2.86837 2.87596 2.88936 2.89739 2.90804 2.91770 2.92150 2.92976 2.94533 2.98109 2.98585 2.98687 3.02359 3.04613 3.05015 3.06222 3.07362 3.10886 3.15377 3.16493 3.19205 3.20269 3.21705 3.23627 3.24313 3.24685 3.24758 3.29915 3.33549 3.37942 3.41483 3.41610 3.42145 3.43189 3.43873 3.45647 3.45772 3.48007 3.50452 3.50613 3.56051 3.82134 3.88938 3.94151 3.97122 4.04330 4.10479 4.13427 4.14647 4.16332 4.18000 4.19587 4.23862 4.24802 4.30211 4.32947 4.37968 4.40796 4.43886 4.45043 4.49052 4.49537 4.54654 4.56580 4.58938 4.71589 4.73064 4.80037 4.85004 4.90719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.013696 -0.532853 -0.660492 -0.648427 -0.572062 -0.379475 -0.411337 -0.528330 -0.266065 -0.059926 -0.119134 -0.005287 -0.028872 0.581602 -0.301827 -0.301492 0.536402 0.558627 -0.097962 0.220480 0.387316 0.042546 -0.381647 -0.107240 -0.101620 -0.099255 -0.104079 -0.088369 0.294895 0.155913 0.115062 0.161094 0.109712 0.119837 0.121093 0.116957 0.115780 0.114117 0.152631 0.157215 0.156226 0.114861 0.112657 0.113185 0.112198 0.111650 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.7990 5.8217 3.2426 19.9452 -307.7158 -176.7410 -170.6086 17.6050 17.5112 -0.0489 -89.3606 41.6141 47.7465 17.6050 17.5112 -0.0489 -600.7998 69.5337 7.2723 -37.6668 -18.8012 69.5738 -21.8470 13.0583 9.0776 25.2258 -14956.4210 -3846.4526 -1201.0507 681.2809 475.6179 126.2888 6.1786 38.6306 -16.0143 -2289.2260 -2075.6931 -846.6554 -4.6210 -110.3129 -7.6010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1673.5766799 1.543E-9 8.154E-7 -66.7577376,32.0824474,34.6752902,-3.3645901,17.3038512,1.2620271 C01 [X(C19H18N3O5S1)] -7.5652235 0.9594433 1.8500991 -0.000000464 0.000000531 -0.000000296 0.000001028 0.000000675 -0.000000196 -0.000000124 0.000002084 -0.000000961 -0.000000543 0.000001537 -0.000000741 0.000000623 -0.000000611 0.000000319 0.000000871 -0.000001430 0.000000757 0.000000223 0.000000893 -0.000000429 0.000000211 -0.000000222 0.000000104 0.000000218 -0.000001524 0.000000782 -0.000000198 0.000000592 -0.000000265 -0.000000076 0.000001091 -0.000000448 0.000000129 0.000001302 -0.000000558 0.000000127 0.000000191 -0.000000048 0.000000589 0.000000552 -0.000000173 -0.000000443 0.000001373 -0.000000680 0.000000349 0.000000939 -0.000000404 -0.000000176 0.000001654 -0.000000810 0.000000529 -0.000000562 0.000000342 0.000000413 -0.000001038 0.000000476 0.000000049 -0.000001192 0.000000592 0.000000855 -0.000001401 0.000000687 -0.000000366 -0.000000999 0.000000405 0.000001306 -0.000001350 0.000000749 -0.000000728 -0.000000866 0.000000284 -0.000000453 -0.000000915 0.000000412 -0.000001182 -0.000000714 0.000000205 -0.000000931 -0.000000804 0.000000249 -0.000001295 -0.000000698 0.000000173 0.000000095 -0.000000238 0.000000106 -0.000000505 0.000000611 -0.000000339 0.000000511 0.000001443 -0.000000597 0.000000195 0.000000106 -0.000000029 -0.000000559 0.000001217 -0.000000608 -0.000000217 0.000001712 -0.000000794 -0.000000752 0.000001472 -0.000000744 0.000000566 0.000001231 -0.000000493 0.000000207 0.000000730 -0.000000309 0.000000628 0.000000721 -0.000000246 0.000001639 -0.000001355 0.000000791 0.000001287 -0.000001678 0.000000899 0.000001344 -0.000001084 0.000000625 -0.000000653 -0.000000920 0.000000331 -0.000000183 -0.000001033 0.000000443 -0.000001477 -0.000000658 0.000000132 -0.000001008 -0.000000775 0.000000232 -0.000001658 -0.000000588 0.000000074 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8807;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 132 C1[X(C19H18N3O5S)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8807;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 10 11 14 17 17 18 9 21 10 12 14 13 18 29 20 13 30 12 15 16 17 31 14 32 33 34 35 36 37 38 19 20 21 22 23 24 25 39 40 41 26 42 27 43 28 44 28 45 46 1.8516 1.8971 1.2142 1.2561 1.2582 1.2353 1.4045 1.3444 1.4609 1.4581 1.3821 1.4336 1.3636 1.013 1.3175 1.5619 1.0875 1.5788 1.5331 1.5371 1.5636 1.0927 1.5625 1.0918 1.0943 1.094 1.0913 1.0966 1.094 1.0928 1.4867 1.4404 1.374 1.48 1.4862 1.4041 1.4039 1.0941 1.0951 1.0887 1.3946 1.0851 1.3944 1.0849 1.3972 1.0855 1.3968 1.0856 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 10 9 10 10 12 13 13 18 6 1 1 1 7 7 13 1 1 1 12 12 15 7 7 7 11 11 17 8 8 8 10 10 14 2 2 7 11 11 11 33 33 34 11 11 11 36 36 37 3 3 4 5 5 8 18 18 20 9 9 19 6 6 19 20 20 24 21 21 21 39 39 40 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 1 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 21 12 14 14 18 29 29 20 7 13 30 13 30 30 12 15 16 15 16 16 11 17 31 17 31 31 10 14 32 14 32 32 7 13 13 33 34 35 34 35 35 36 37 38 37 38 38 4 12 12 8 19 19 20 21 21 19 22 22 19 23 23 24 25 25 39 40 41 40 41 41 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 94.1298 109.7603 117.1578 94.5414 130.3569 121.7338 117.3589 120.5608 105.758 104.7655 118.8832 109.6782 88.5307 115.2025 117.4821 105.1321 108.4364 109.1598 113.3724 110.4807 110.0628 105.5817 111.7308 108.2542 113.6591 108.6441 108.79 118.2149 118.0624 108.8787 83.9218 113.4868 112.5912 132.5421 136.0402 91.3933 110.6202 109.5081 111.3359 108.3496 108.6887 108.2576 109.5995 111.0157 111.9048 107.9705 108.0484 108.1737 128.7834 114.8748 116.3216 122.188 121.6458 116.1506 132.1121 123.8933 103.9167 111.1516 118.4317 130.3813 109.4031 116.8145 133.7692 120.8076 119.8297 119.311 110.4628 110.2272 109.5412 107.7645 110.0965 108.7135 120.2022 119.9152 119.8736 120.2733 119.3324 120.3934 120.1945 119.6447 120.16 120.1472 119.6996 120.1531 119.8713 120.0415 120.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 11 11 11 10 10 10 21 9 9 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 29 29 29 13 13 29 29 6 6 1 1 1 7 7 7 30 30 30 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 7 7 11 11 31 31 8 8 10 10 32 32 5 5 8 8 18 18 21 21 18 18 20 20 9 9 19 19 6 6 6 19 19 19 20 20 25 25 20 20 24 24 22 22 42 42 22 22 43 43 24 24 44 44 25 25 45 45 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 10 10 10 11 11 11 9 21 21 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 20 20 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 7 13 30 12 15 16 20 19 23 1 13 30 1 13 30 11 17 31 11 17 31 2 13 2 13 10 14 32 10 14 32 5 19 5 19 19 22 8 14 32 8 14 32 8 14 32 7 17 31 7 17 31 7 17 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 4 3 4 3 4 2 7 2 7 2 7 20 21 20 21 9 22 9 22 6 23 6 23 24 25 24 25 39 40 41 39 40 41 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 46 8.0999 104.7101 -116.0895 12.5348 134.0911 -105.9987 -1.0024 1.0263 179.8861 -30.944 -150.477 89.6475 109.4838 -10.0492 -129.9247 41.385 -82.6447 157.5815 -82.1684 153.8019 34.0281 -168.3305 10.045 -36.3892 141.9864 159.8146 -101.5668 28.4031 -26.9112 71.7074 -158.3227 -0.1676 178.4129 -173.2294 5.3511 0.6016 178.6587 21.4883 -97.1809 150.7978 127.5706 8.9014 -103.1199 -114.6027 126.7281 14.7068 -29.7788 93.0287 -145.7094 -148.0577 -25.2502 96.0118 87.8627 -149.3298 -28.0679 64.8116 -175.8376 -56.1541 -178.8396 -59.4889 60.1946 -54.5328 64.818 -175.4985 -176.3995 -57.2142 63.7565 68.4641 -172.3506 -51.3799 -57.4971 61.6882 -177.3411 -148.3516 33.1377 92.2869 -86.2238 -28.8936 152.5958 50.045 -128.2307 168.863 -9.4128 -78.1954 103.5289 -151.8834 31.8688 29.5278 -146.72 -176.803 5.4402 -0.0112 -177.768 176.5101 -2.0808 -0.6231 -179.214 -133.0499 44.3199 44.5711 -138.0592 -53.8451 65.1378 -175.2847 124.6656 -116.3515 3.2261 177.3813 -1.5259 -0.0019 -178.9091 -177.6041 2.7431 -0.1949 -179.8476 0.1967 -179.4899 179.1044 -0.5822 0.1975 -179.6817 179.8465 -0.0326 -0.1951 179.8239 179.4899 -0.4911 -0.002 179.979 179.8766 -0.1424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00045 0.00188 0.00256 0.00325 0.00350 0.00409 0.00424 0.00661 0.00672 0.00874 0.01208 0.01281 0.01435 0.01594 0.01740 0.01763 0.01881 0.02082 0.02288 0.02382 0.02506 0.02559 0.02716 0.02766 0.02817 0.02872 0.03432 0.03578 0.03940 0.04106 0.04348 0.04525 0.04541 0.04617 0.04642 0.04754 0.04944 0.05064 0.05415 0.05590 0.05619 0.05628 0.06031 0.06250 0.06553 0.07693 0.07737 0.08178 0.09890 0.10485 0.10871 0.11431 0.11899 0.12139 0.12172 0.12378 0.12396 0.12567 0.12704 0.12797 0.12825 0.13553 0.14006 0.14731 0.14750 0.15446 0.15611 0.15954 0.16138 0.16519 0.17280 0.17306 0.17915 0.18381 0.18890 0.19101 0.19368 0.19507 0.19598 0.20158 0.20643 0.20858 0.22783 0.23370 0.23697 0.24658 0.25695 0.26817 0.27390 0.28651 0.28911 0.29544 0.30657 0.30960 0.32514 0.33418 0.33673 0.33825 0.33879 0.33960 0.34161 0.34263 0.34352 0.34469 0.34649 0.34727 0.34870 0.35022 0.35425 0.35980 0.36041 0.36263 0.36312 0.36439 0.36482 0.37462 0.38883 0.41269 0.41722 0.42960 0.44240 0.45939 0.46293 0.46668 0.46989 0.50614 0.51097 0.56545 0.58408 0.75779 0.78491 0.84022 Angle between quadratic step and forces= 73.13 degrees. 1 2 0.00001071 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.49895 3.58506 2.29454 2.37363 2.37765 2.33430 2.65416 2.54055 2.76061 2.75541 2.61181 2.70908 2.57681 1.91427 2.48969 2.95155 2.05504 2.98348 2.89712 2.90479 2.95472 2.06489 2.95267 2.06324 2.06784 2.06742 2.06218 2.07233 2.06739 2.06508 2.80954 2.72201 2.59658 2.79680 2.80859 2.65342 2.65296 2.06748 2.06942 2.05734 2.63533 2.05048 2.63494 2.05011 2.64031 2.05137 2.63966 2.05153 2.05169 1.64287 1.91568 2.04479 1.65006 2.27516 2.12466 2.04830 2.10418 1.84583 1.82850 2.07490 1.91425 1.54515 2.01066 2.05045 1.83490 1.89257 1.90520 1.97872 1.92825 1.92096 1.84275 1.95007 1.88939 1.98373 1.89620 1.89874 2.06324 2.06058 1.90029 1.46471 1.98072 1.96509 2.31330 2.37435 1.59511 1.93069 1.91128 1.94318 1.89106 1.89698 1.88945 1.91287 1.93759 1.95311 1.88444 1.88580 1.88799 2.24769 2.00494 2.03019 2.13258 2.12312 2.02721 2.30579 2.16235 1.81369 1.93996 2.06702 2.27558 1.90944 2.03880 2.33471 2.10849 2.09142 2.08237 1.92794 1.92383 1.91185 1.88084 1.92155 1.89741 2.09792 2.09292 2.09219 2.09916 2.08274 2.10126 2.09779 2.08819 2.09719 2.09696 2.08915 2.09707 2.09215 2.09512 2.09592 0.14137 1.82754 -2.02614 0.21877 2.34033 -1.85003 -0.01750 0.01791 3.13961 -0.54007 -2.62632 1.56464 1.91085 -0.17539 -2.26761 0.72230 -1.44242 2.75032 -1.43411 2.68435 0.59390 -2.93792 0.17532 -0.63511 2.47813 2.78929 -1.77268 0.49573 -0.46969 1.25153 -2.76325 -0.00292 3.11389 -3.02342 0.09339 0.01050 3.11818 0.37504 -1.69613 2.63192 2.22653 0.15536 -1.79978 -2.00019 2.21182 0.25668 -0.51974 1.62366 -2.54311 -2.58409 -0.44070 1.67572 1.53349 -2.60630 -0.48988 1.13118 -3.06895 -0.98007 -3.12134 -1.03828 1.05059 -0.95178 1.13129 -3.06303 -3.07875 -0.99858 1.11276 1.19492 -3.00809 -0.89675 -1.00351 1.07666 -3.09519 -2.58922 0.57836 1.61071 -1.50489 -0.50429 2.66330 0.87345 -2.23805 2.94721 -0.16428 -1.36477 1.80692 -2.65087 0.55622 0.51536 -2.56075 -3.08579 0.09495 -0.00020 -3.10264 3.08068 -0.03632 -0.01087 -3.12787 -2.32216 0.77353 0.77791 -2.40959 -0.93978 1.13687 -3.05929 2.17583 -2.03072 0.05631 3.09589 -0.02663 -0.00003 -3.12255 -3.09978 0.04788 -0.00340 -3.13893 0.00343 -3.13269 3.12596 -0.01016 0.00345 -3.13604 3.13891 -0.00057 -0.00340 3.13852 3.13269 -0.00857 -0.00003 3.14123 3.13944 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.49895 3.58506 2.29454 2.37363 2.37765 2.33430 2.65416 2.54055 2.76061 2.75541 2.61181 2.70908 2.57681 1.91427 2.48969 2.95155 2.05504 2.98348 2.89712 2.90479 2.95472 2.06489 2.95267 2.06324 2.06784 2.06742 2.06218 2.07233 2.06739 2.06508 2.80954 2.72201 2.59658 2.79680 2.80859 2.65342 2.65296 2.06748 2.06942 2.05734 2.63533 2.05048 2.63494 2.05011 2.64031 2.05137 2.63966 2.05153 2.05169 1.64287 1.91568 2.04479 1.65006 2.27516 2.12466 2.04830 2.10418 1.84583 1.82850 2.07490 1.91425 1.54515 2.01066 2.05045 1.83490 1.89257 1.90520 1.97872 1.92825 1.92096 1.84275 1.95007 1.88939 1.98373 1.89620 1.89874 2.06324 2.06058 1.90029 1.46471 1.98072 1.96509 2.31330 2.37435 1.59511 1.93069 1.91128 1.94318 1.89106 1.89698 1.88945 1.91287 1.93759 1.95311 1.88444 1.88580 1.88799 2.24769 2.00494 2.03019 2.13258 2.12312 2.02721 2.30579 2.16235 1.81369 1.93996 2.06702 2.27558 1.90944 2.03880 2.33471 2.10849 2.09142 2.08237 1.92794 1.92383 1.91185 1.88084 1.92155 1.89741 2.09792 2.09292 2.09219 2.09916 2.08274 2.10126 2.09779 2.08819 2.09719 2.09696 2.08915 2.09707 2.09215 2.09512 2.09592 0.14137 1.82754 -2.02614 0.21877 2.34033 -1.85003 -0.01750 0.01791 3.13961 -0.54008 -2.62632 1.56464 1.91085 -0.17539 -2.26762 0.72230 -1.44242 2.75032 -1.43411 2.68435 0.59390 -2.93792 0.17532 -0.63511 2.47813 2.78928 -1.77268 0.49572 -0.46969 1.25153 -2.76326 -0.00292 3.11390 -3.02342 0.09339 0.01050 3.11818 0.37504 -1.69613 2.63192 2.22653 0.15536 -1.79978 -2.00019 2.21182 0.25668 -0.51974 1.62366 -2.54311 -2.58409 -0.44070 1.67572 1.53349 -2.60630 -0.48988 1.13118 -3.06894 -0.98007 -3.12134 -1.03828 1.05059 -0.95178 1.13129 -3.06303 -3.07875 -0.99858 1.11276 1.19492 -3.00809 -0.89675 -1.00351 1.07666 -3.09519 -2.58923 0.57836 1.61071 -1.50489 -0.50429 2.66330 0.87345 -2.23805 2.94721 -0.16428 -1.36477 1.80692 -2.65086 0.55622 0.51537 -2.56074 -3.08580 0.09495 -0.00020 -3.10264 3.08068 -0.03631 -0.01087 -3.12787 -2.32217 0.77352 0.77790 -2.40960 -0.93978 1.13686 -3.05930 2.17582 -2.03072 0.05630 3.09589 -0.02663 -0.00003 -3.12255 -3.09978 0.04788 -0.00340 -3.13893 0.00343 -3.13269 3.12596 -0.01016 0.00345 -3.13604 3.13891 -0.00057 -0.00340 3.13852 3.13269 -0.00857 -0.00003 3.14123 3.13944 -0.00248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000076 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.202131e-12 6-31G(d,p) (6D, 7F) 514 A 514 A 514 934 514 105 105 2832.5451960113 46 46 46 1.00e+00 60 F 0.000000 4.309831 0.000000 4.638646 5.243725 0.000000 3.597638 5.028259 2.267295 0.000000 5.388949 3.982717 8.327567 7.102762 0.000000 7.142239 6.804383 11.075408 10.126929 4.248999 0.000000 2.634602 2.377793 3.561927 2.762414 4.772608 7.734960 0.000000 3.199208 3.258695 6.742777 5.592440 2.275910 4.577168 3.290579 0.000000 6.431021 6.948462 10.674001 9.661669 4.625241 1.404521 7.481184 4.340921 0.000000 1.851564 3.293842 4.473808 3.037353 4.290474 7.110012 1.460853 2.571360 6.691819 0.000000 1.897130 3.940026 3.309005 3.276945 6.362392 8.193744 2.419779 4.298636 7.631854 2.744691 0.000000 2.766845 3.215560 2.382164 2.402593 6.130993 8.697564 1.458099 4.434681 8.336679 2.490914 1.578789 0.000000 2.943054 2.578177 5.641190 4.405990 2.781077 5.944650 2.111065 1.433586 5.772224 1.561893 3.779811 3.463975 0.000000 3.304530 1.214221 4.758654 4.116506 3.715145 6.739988 1.382108 2.569829 6.688947 2.089031 3.270793 2.578025 1.562484 0.000000 2.790893 5.415519 3.177056 3.505777 7.818458 9.449794 3.735911 5.692524 8.750947 3.948463 1.533089 2.600640 5.193117 4.756978 0.000000 2.806444 3.733980 4.357392 4.709822 6.351972 7.606856 3.191686 4.352898 7.128409 3.663744 1.537148 2.560011 4.179792 3.469866 2.515956 0.000000 3.602784 4.516614 1.256072 1.258200 7.229203 10.062031 2.501803 5.631321 9.645173 3.259795 2.630317 1.563573 4.501083 3.815831 2.882144 3.898999 0.000000 4.544173 3.891539 7.984821 6.810816 1.235257 3.643650 4.453905 1.363587 3.730520 3.818781 5.627479 5.682824 2.443544 3.495048 7.041073 5.535089 6.880624 0.000000 5.252063 5.022009 9.098598 8.000446 2.379786 2.218736 5.666350 2.420078 2.275991 4.966743 6.403773 6.744846 3.769561 4.738037 7.733170 6.091360 8.022437 1.486745 0.000000 5.220717 5.959448 9.487275 8.381722 3.720824 2.171061 6.267811 3.112662 1.317485 5.405235 6.519595 7.166626 4.535727 5.555994 7.670833 6.184195 8.420199 2.675331 1.440424 0.000000 6.543688 5.723886 10.209992 9.227133 2.964079 1.344400 6.762608 3.643950 2.248746 6.214949 7.546419 7.840235 4.903179 5.682835 8.908068 7.057850 9.179950 2.525235 1.374049 2.216952 0.000000 4.469139 6.311516 9.013490 7.817055 4.538433 3.579912 6.077753 3.295529 2.404765 5.024863 5.970030 6.819915 4.573590 5.682754 6.915003 5.832682 7.938905 3.397997 2.650950 1.480003 3.675092 0.000000 7.552803 5.876716 10.772833 9.878514 3.135404 2.412267 7.300114 4.473486 3.634803 6.958481 8.373299 8.444172 5.492176 6.066787 9.817847 7.837865 9.786669 3.235516 2.631024 3.696266 1.486243 5.137488 0.000000 4.131791 6.451562 8.673377 7.189811 4.522826 4.597101 5.801277 3.273799 3.562712 4.528597 5.889687 6.618246 4.281294 5.612058 6.763183 6.112942 7.522827 3.532616 3.253403 2.508115 4.449107 1.404131 5.814320 0.000000 4.733777 6.992712 9.268056 8.283470 5.790954 4.267868 6.685619 4.300917 2.945828 5.724485 6.058814 7.168419 5.509262 6.412531 6.787537 5.769259 8.296324 4.593937 3.789043 2.495668 4.639915 1.403886 6.107630 2.423329 0.000000 4.081813 7.234615 8.599128 7.063117 5.752789 5.886600 6.173293 4.258704 4.729145 4.826869 5.902911 6.780905 5.011705 6.280263 6.482476 6.322131 7.485418 4.779629 4.618603 3.785499 5.822765 2.426206 7.201541 1.394558 2.793004 0.000000 4.685818 7.717178 9.193729 8.168379 6.792037 5.634496 7.006061 5.087340 4.285795 5.958298 6.067653 7.314236 6.089813 7.000457 6.504108 5.987485 8.257370 5.607031 5.009206 3.777656 5.969533 2.426678 7.439677 2.794281 1.394350 2.418139 0.000000 4.369344 7.829821 8.863276 7.574242 6.778519 6.324326 6.768386 5.071944 5.023387 5.548266 5.990953 7.128071 5.873117 6.942130 6.346543 6.261138 7.861073 5.686776 5.348663 4.282893 6.469734 2.803619 7.916504 2.420093 2.419039 1.397192 1.396848 0.000000 2.708980 3.653518 6.685436 5.665848 3.177959 4.520974 3.488247 1.012986 4.038154 2.729839 3.870205 4.361981 2.101444 2.978354 5.174496 3.797594 5.620621 2.071269 2.577692 2.814798 3.837849 2.715340 4.876060 2.893598 3.491122 3.759557 4.233559 4.349178 0.000000 2.442738 4.161076 4.574156 2.682731 4.770218 7.807772 2.160940 3.325236 7.352929 1.087481 3.446194 3.056288 2.278106 2.956528 4.375692 4.591221 3.318431 4.441132 5.625340 6.039661 6.901562 5.555585 7.639089 4.804068 6.313748 4.933250 6.407314 5.771230 3.571735 0.000000 3.664896 2.970979 2.505408 3.245171 6.460497 8.958170 2.078015 4.927947 8.714859 3.368519 2.188506 1.092690 4.011143 2.763951 3.128963 2.568133 2.177005 6.074617 7.113340 7.621555 8.082081 7.425730 8.555007 7.381471 7.736782 7.650243 7.989282 7.948554 4.878902 4.024764 0.000000 3.850384 3.087932 6.180970 4.746268 2.436231 6.206811 2.763912 2.064012 6.164480 2.234019 4.739845 4.208507 1.091820 2.223539 6.100999 5.234068 5.023220 2.564151 4.019634 4.952567 5.059560 5.106421 5.476292 4.655586 6.202696 5.440656 6.807158 6.475382 2.945742 2.511766 4.744190 0.000000 3.010241 6.055931 4.250997 4.477279 8.167945 9.313507 4.533036 5.945057 8.499759 4.531819 2.174707 3.548650 5.693021 5.411881 1.094254 2.720185 3.958402 7.264465 7.761117 7.502676 8.922255 6.634874 9.941328 6.578356 6.298240 6.188294 5.886624 5.827597 5.268931 5.001358 4.040964 6.660081 0.000000 3.774482 5.659900 2.824193 3.861210 8.500936 10.185532 4.191199 6.458020 9.561696 4.711183 2.160433 2.832055 5.879589 5.183865 1.094032 2.786639 2.970081 7.781950 8.507188 8.517959 9.616717 7.854014 10.436493 7.780045 7.699015 7.553832 7.466710 7.392129 5.984188 5.161350 3.016840 6.774013 1.774277 0.000000 2.938696 5.908079 2.982552 2.915144 8.082508 9.973113 3.897946 6.003204 9.234972 3.939041 2.181423 2.864345 5.371654 5.100158 1.091261 3.476098 2.611983 7.366656 8.144926 8.087522 9.391342 7.238181 10.320391 6.875804 7.196425 6.457778 6.793911 6.411870 5.570053 4.089043 3.599502 6.159134 1.775809 1.770824 0.000000 3.789868 4.128434 4.179320 5.053664 7.203798 8.473483 3.778235 5.328538 8.064403 4.521230 2.167101 2.858638 5.048269 4.087724 2.729771 1.096631 4.038303 6.463842 7.038337 7.180078 7.919632 6.887110 8.596509 7.207080 6.762730 7.398422 6.963458 7.280081 4.836299 5.400484 2.499362 6.057358 3.005474 2.549831 3.757162 0.000000 2.964073 4.581532 5.223770 5.457531 6.692979 7.353390 4.060119 4.591698 6.731021 4.223502 2.183084 3.519104 4.713207 4.277444 2.784023 1.094014 4.756720 5.728256 6.036209 5.882080 6.990875 5.403975 7.913533 5.810933 5.102409 5.930164 5.235680 5.655422 3.835868 5.129470 3.645827 5.801254 2.537299 3.187614 3.766934 1.771938 0.000000 3.037183 2.849528 4.855290 5.030363 5.480076 6.822008 2.928039 3.658964 6.502685 3.465140 2.193253 2.753127 3.570381 2.769768 3.481866 1.092793 4.278680 4.720085 5.306792 5.579112 6.185972 5.471080 6.859303 5.846077 5.583443 6.293232 6.047101 6.387311 3.220821 4.506192 2.641258 4.609482 3.751007 3.773207 4.338498 1.771825 1.771111 0.000000 8.044030 6.120387 11.121688 10.426439 4.005379 2.676880 7.758949 5.106596 3.978566 7.560045 8.683303 8.796388 6.121419 6.481268 10.118235 7.967566 10.213394 4.007663 3.337707 4.238831 2.131388 5.692591 1.094062 6.542042 6.479172 7.903460 7.851284 8.481094 5.395508 8.332808 8.791428 6.221410 10.207659 10.662028 10.715650 8.635053 8.011211 6.964404 0.000000 8.389601 6.832044 11.691119 10.674153 3.692456 2.750678 8.173346 5.268057 4.020999 7.741346 9.327394 9.377425 6.269340 6.966685 10.762796 8.863266 10.666522 3.947777 3.297251 4.235476 2.129223 5.667159 1.095092 6.252435 6.690388 7.643884 8.005598 8.424347 5.714330 8.329495 9.535277 6.120031 10.880731 11.420418 11.213469 9.650639 8.923578 7.901706 1.768414 0.000000 7.230863 5.131335 10.119855 9.225604 2.434499 3.313929 6.642238 4.084424 4.363127 6.407776 7.966503 7.850570 4.876128 5.365376 9.458041 7.524535 9.142279 2.860967 2.801679 4.118959 2.115801 5.449080 1.088696 5.950339 6.511803 7.319104 7.780866 8.134453 4.668838 7.058812 7.932931 4.747096 9.697542 10.037792 9.921045 8.251180 7.747030 6.511501 1.789067 1.774683 0.000000 4.417106 6.250747 8.723198 7.090002 3.844038 4.607544 5.662012 3.022419 3.833277 4.362789 6.185405 6.667836 3.922153 5.392897 7.175134 6.508703 7.518690 3.066152 3.033819 2.723573 4.229555 2.160701 5.450133 1.085069 3.408167 2.151644 3.879257 3.401971 2.994368 4.520781 7.437235 4.052926 7.142208 8.174781 7.218741 7.597560 6.373239 6.135841 6.305478 5.798427 5.471135 0.000000 5.368603 7.189121 9.731070 8.946922 6.150662 3.998348 7.169394 4.773796 2.745389 6.372147 6.450421 7.592068 6.043779 6.775395 7.199565 5.904280 8.829207 4.956754 3.974885 2.693358 4.567792 2.154076 5.980814 3.404155 1.084873 3.877859 2.156806 3.404427 3.949180 7.074642 8.032443 6.786107 6.663759 8.020077 7.739435 6.812331 5.164678 5.662265 6.175987 6.600784 6.494544 4.301900 0.000000 4.324666 7.612864 8.581888 6.850082 6.093564 6.724048 6.311707 4.714861 5.644693 4.887412 6.198820 6.942009 5.228154 6.562259 6.691263 6.846284 7.442062 5.266359 5.314089 4.655317 6.549655 3.407442 7.854921 2.149591 3.878514 1.085537 3.403286 2.157446 4.373681 4.750821 7.894963 5.513065 6.486959 7.780844 6.489019 7.909317 6.558492 6.868268 8.637674 8.240222 7.880304 2.471967 4.963366 0.000000 5.295456 8.406986 9.607094 8.760092 7.764653 6.329413 7.697374 5.996361 4.977018 6.746081 6.466399 7.837754 6.967992 7.744402 6.718741 6.278792 8.766711 6.556677 5.909132 4.644165 6.780487 3.408123 8.239859 3.879895 2.150060 3.403386 1.085622 2.157133 5.081217 7.226801 8.462451 7.752535 5.956508 7.619724 7.064144 7.162584 5.395495 6.454234 8.551798 8.830822 8.630200 4.964877 2.481111 4.302582 0.000000 4.791723 8.592276 9.039688 7.753917 7.744676 7.399220 7.311104 5.974516 6.082191 6.093836 6.340017 7.528464 6.630302 7.652282 6.447145 6.739252 8.094509 6.678889 6.417582 5.368536 7.553696 3.889326 8.996672 3.403321 3.402761 2.156327 2.156504 1.085707 5.253609 6.201659 8.396122 7.230491 5.854381 7.491377 6.399190 7.704711 6.105111 7.015333 9.563239 9.499360 9.193081 4.297364 4.301961 2.486131 2.486455 0.000000 C19H18N3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.1673,-.1626;1.4151,-3.0219,.8142;5.985,-.5307,.177;4.6995,-.1142,-1.6437;-1.9218,-2.6656,-1.3307;-5.0565,-.9241,.9485;2.554,-1.3093,-.379;-.7125,-.9287,-.4938;-4.6283,.4073,.8199;1.7154,-.3969,-1.1527;2.9976,.5773,1.07;3.6224,-.7175,.4175;.5387,-1.4125,-.9993;1.5063,-2.1287,-.0033;4.0138,1.7072,1.2723;2.3193,.2327,2.4057;4.8968,-.4341,-.4429;-1.8786,-1.6052,-.6987;-3.0971,-1.0104,-.0888;-3.4612,.3506,.2112;-4.1497,-1.7486,.3959;-2.764,1.6195,-.0956;-4.4474,-3.2038,.4476;-2.2119,1.8478,-1.3663;-2.6986,2.6325,.8742;-1.6056,3.0691,-1.6587;-2.0877,3.8505,.5783;-1.5403,4.0715,-.6876;-.6874,-.1175,.1124;2.0678,-.1855,-2.1596;3.8841,-1.4185,1.2138;.3521,-2.0014,-1.8995;3.5389,2.5726,1.7446;4.8217,1.3599,1.923;4.4508,2.0228,.3234;3.0808,-.0479,3.1433;1.7686,1.0921,2.7992;1.6215,-.6023,2.3051;-4.6493,-3.5167,1.4764;-5.3362,-3.43,-.1509;-3.604,-3.7626,.0454;-2.2727,1.0782,-2.1289;-3.1229,2.4556,1.8569;-1.189,3.2389,-2.6466;-2.0378,4.6255,1.337;-1.0652,5.0204,-.917; 0.2726364 0.1133975 0.0914606 1 -1673.57667989 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.29D-14 1.00D-09 XBig12= 2.55D+02 4.06D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.29D-14 1.00D-09 XBig12= 4.74D+01 1.72D+00. 138 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 4.80D-01 5.86D-02. 138 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 2.19D-03 4.22D-03. 138 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 5.10D-06 2.13D-04. 116 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 6.41D-09 6.00D-06. 36 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 6.41D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 6.47D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 845 with 141 vectors. Isotropic polarizability for W= 0.000000 319.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT45602.800S 2021-10-18T01:08:27.000 -88.87230 -19.24537 -19.13842 -19.12601 -19.05961 -19.05822 -14.38882 -14.37344 -14.36529 -10.30752 -10.29555 -10.27685 -10.25418 -10.24692 -10.24536 -10.24358 -10.23534 -10.21604 -10.21561 -10.21188 -10.20245 -10.20105 -10.19907 -10.19864 -10.19822 -10.19774 -10.17835 -10.17557 -7.93343 -5.89829 -5.89497 -5.88838 -1.15033 -1.05259 -1.04296 -0.99494 -0.97585 -0.93121 -0.90463 -0.89663 -0.85661 -0.82642 -0.82108 -0.77325 -0.75925 -0.75385 -0.73209 -0.72428 -0.68794 -0.68520 -0.64843 -0.62926 -0.61918 -0.61330 -0.59556 -0.57159 -0.55980 -0.54505 -0.53386 -0.51238 -0.50897 -0.49900 -0.48910 -0.47972 -0.47499 -0.46604 -0.45662 -0.45335 -0.44789 -0.43404 -0.43101 -0.42747 -0.42610 -0.42256 -0.41550 -0.41368 -0.40420 -0.40281 -0.39570 -0.39345 -0.38379 -0.38109 -0.37833 -0.37454 -0.37113 -0.35774 -0.35490 -0.35209 -0.35115 -0.34384 -0.33610 -0.32270 -0.31307 -0.30898 -0.29407 -0.27593 -0.26318 -0.26098 -0.25991 -0.25357 -0.24900 -0.23058 -0.21916 -0.20488 -0.20139 -0.03964 -0.02673 -0.01103 0.00191 0.01399 0.01476 0.05541 0.07799 0.08866 0.09311 0.09856 0.10399 0.11639 0.12497 0.13161 0.13993 0.14340 0.14535 0.14803 0.15392 0.15728 0.16202 0.16513 0.16933 0.17284 0.18021 0.18106 0.18691 0.18958 0.19317 0.19837 0.20195 0.20805 0.22335 0.23607 0.24917 0.25565 0.25886 0.26984 0.27581 0.28137 0.29345 0.29572 0.29913 0.31762 0.31938 0.32855 0.33980 0.34597 0.35863 0.36509 0.37360 0.38877 0.39191 0.41181 0.41544 0.43773 0.45557 0.45935 0.46650 0.49219 0.50041 0.50735 0.51606 0.52287 0.52591 0.52832 0.53719 0.54386 0.54491 0.55616 0.55930 0.56570 0.57566 0.57711 0.58180 0.58445 0.58819 0.59506 0.59649 0.59934 0.60723 0.61030 0.61612 0.62075 0.62398 0.62942 0.63479 0.64257 0.65605 0.65876 0.66371 0.66744 0.67920 0.68153 0.69393 0.70095 0.71489 0.72019 0.72564 0.73233 0.73580 0.73873 0.74916 0.75684 0.76757 0.77696 0.78652 0.79328 0.80359 0.80656 0.81134 0.81276 0.81694 0.82300 0.82845 0.83281 0.83869 0.84598 0.84881 0.85445 0.85527 0.86016 0.86815 0.87726 0.88472 0.88680 0.89252 0.90031 0.90397 0.90908 0.91391 0.91691 0.92949 0.93201 0.93471 0.94165 0.94682 0.95283 0.95752 0.97345 0.97576 0.98800 0.99764 1.00233 1.00745 1.01486 1.02067 1.02662 1.03058 1.03683 1.05080 1.06295 1.07069 1.07979 1.08927 1.10644 1.11207 1.11846 1.13313 1.14060 1.14661 1.15916 1.16082 1.17730 1.18530 1.20084 1.21695 1.23211 1.24181 1.24468 1.24783 1.27192 1.29961 1.30349 1.32398 1.33062 1.33293 1.35554 1.37431 1.38742 1.39107 1.39676 1.40033 1.40830 1.41164 1.41321 1.42435 1.42817 1.44235 1.44285 1.46772 1.47067 1.47557 1.49178 1.50298 1.51564 1.53549 1.56027 1.57903 1.58728 1.61231 1.61788 1.62297 1.63324 1.64437 1.66018 1.68741 1.69980 1.71626 1.72909 1.74090 1.75163 1.76671 1.77294 1.78198 1.79062 1.79408 1.79809 1.80113 1.82013 1.82309 1.83406 1.83512 1.84705 1.85697 1.85865 1.86216 1.86683 1.87686 1.88024 1.88400 1.89157 1.90112 1.90684 1.91015 1.91705 1.91844 1.92987 1.94216 1.94740 1.95760 1.96467 1.97040 1.97926 1.98758 1.99389 2.00528 2.01010 2.02036 2.02730 2.03016 2.04455 2.04617 2.05237 2.05604 2.05779 2.06142 2.07295 2.08587 2.09482 2.09807 2.11217 2.11761 2.12274 2.13586 2.14037 2.15363 2.16398 2.17408 2.18088 2.19397 2.20808 2.21554 2.23162 2.24331 2.24744 2.25516 2.26629 2.27532 2.28250 2.28550 2.29941 2.31244 2.32169 2.34661 2.36586 2.37241 2.37727 2.38415 2.39229 2.39675 2.40761 2.41464 2.42200 2.43865 2.44882 2.45490 2.47105 2.47264 2.47936 2.48610 2.50410 2.51154 2.52158 2.52790 2.54127 2.54458 2.54811 2.56505 2.57151 2.58225 2.59196 2.59457 2.59925 2.61172 2.62320 2.63140 2.63966 2.64506 2.64883 2.65665 2.66856 2.69994 2.70293 2.71280 2.71910 2.74030 2.74355 2.75138 2.76052 2.76419 2.76978 2.79373 2.80151 2.80538 2.82275 2.83657 2.83850 2.86837 2.87596 2.88936 2.89739 2.90804 2.91770 2.92150 2.92976 2.94533 2.98109 2.98585 2.98687 3.02359 3.04613 3.05015 3.06222 3.07362 3.10886 3.15377 3.16493 3.19205 3.20269 3.21705 3.23627 3.24313 3.24685 3.24758 3.29915 3.33549 3.37942 3.41483 3.41610 3.42145 3.43189 3.43873 3.45647 3.45772 3.48007 3.50452 3.50613 3.56051 3.82134 3.88938 3.94151 3.97122 4.04330 4.10479 4.13427 4.14647 4.16332 4.18000 4.19587 4.23862 4.24802 4.30211 4.32947 4.37968 4.40796 4.43886 4.45043 4.49052 4.49537 4.54654 4.56580 4.58938 4.71589 4.73064 4.80037 4.85004 4.90719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.013696 -0.532854 -0.660492 -0.648426 -0.572062 -0.379475 -0.411337 -0.528331 -0.266065 -0.059925 -0.119134 -0.005287 -0.028872 0.581602 -0.301827 -0.301492 0.536402 0.558627 -0.097962 0.220480 0.387316 0.042546 -0.381647 -0.107240 -0.101620 -0.099255 -0.104079 -0.088369 0.294895 0.155913 0.115062 0.161094 0.109712 0.119837 0.121093 0.116957 0.115780 0.114117 0.152631 0.157215 0.156226 0.114861 0.112657 0.113185 0.112198 0.111650 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O N N N C C C C C C C C C C C C C C C C C C C 0.013696 -0.532854 -0.660492 -0.648426 -0.572062 -0.379475 -0.411337 -0.233436 -0.266065 0.095988 -0.119134 0.109776 0.132223 0.581602 0.048814 0.045362 0.536402 0.558627 -0.097962 0.220480 0.387316 0.042546 0.084425 0.007621 0.011037 0.013930 0.008119 0.023281 -1.00000 321.667 55.801 359.434 -21.973 4.381 277.292 361.175 54.888 417.162 -30.628 4.255 353.184 -5.7547 -4.2235 -0.0002 0.0016 0.0016 6.4802 15.5264 23.7640 31.8596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7909 23.7501 31.3896 45.6055 47.4045 54.9865 69.9864 79.6578 84.7573 91.6096 95.8281 116.3384 142.4109 157.8948 168.4491 209.4073 219.2683 233.3835 253.4293 258.8501 276.6768 285.8947 292.8519 306.7231 325.2596 327.2051 355.5801 375.6039 390.0260 397.0726 415.5070 416.8598 451.0941 493.7983 505.3047 522.1435 535.7127 563.8797 567.0738 597.4738 629.0600 641.3841 647.0576 667.8342 700.8226 708.6748 713.3499 745.3826 753.9609 760.6451 781.7585 794.0102 810.0710 848.1811 863.2523 882.0494 897.2387 920.9648 923.5694 943.0704 949.1849 960.4666 980.0174 983.4636 998.8064 1008.5548 1010.9534 1014.8067 1018.0758 1036.9597 1054.7104 1067.6885 1104.3032 1109.0023 1121.1345 1143.3801 1165.4826 1176.1582 1184.5478 1189.3328 1195.9034 1204.5568 1221.1360 1224.0656 1271.0839 1283.6241 1285.7720 1309.1266 1315.5336 1332.6440 1349.9145 1360.8488 1370.0541 1396.7788 1410.3928 1411.6786 1430.9633 1442.5718 1469.9721 1479.0972 1483.5606 1486.4845 1491.9847 1503.6225 1508.0535 1511.6251 1542.3389 1548.9124 1624.6417 1640.3351 1656.9888 1712.3315 1716.4323 1831.3059 3039.2420 3054.0525 3059.4484 3105.3137 3110.2535 3119.6052 3123.4588 3124.0278 3135.7906 3149.3217 3161.9602 3185.9360 3189.3722 3197.2047 3205.1129 3212.2147 3217.3038 3585.4954 5.6561 5.4373 7.4087 5.3173 5.8352 9.0823 3.5679 2.7007 5.6925 5.9626 1.7850 8.6868 4.9688 7.4467 6.2846 5.4502 4.0218 4.4770 2.3930 2.5934 2.1020 4.2179 1.8364 2.4984 3.5158 3.0808 4.0029 5.7903 6.7952 4.0634 3.1581 4.6567 6.8123 6.6281 4.0909 3.8418 1.5766 4.5508 3.2462 4.0022 6.4373 5.1772 4.8865 6.2996 4.8562 4.1378 2.1028 5.7175 6.2586 6.9007 3.5984 3.4288 6.9534 8.8004 1.2477 4.5373 4.2875 4.6406 3.4834 1.4818 1.9708 1.8625 2.9423 1.3578 4.6887 3.8019 1.3005 5.7225 2.1948 1.3616 2.1854 1.5458 2.7012 1.9500 3.0584 1.9130 3.0887 2.2614 1.0948 2.7232 1.4749 1.1334 2.5553 2.4376 1.5416 1.3508 2.0169 3.0632 1.7363 2.8510 4.2839 1.9868 2.1833 7.3454 1.3659 1.2361 1.2293 3.8716 1.1675 2.3590 1.0493 1.0980 1.0456 1.0523 3.8850 1.0469 2.2020 3.0695 6.0823 7.1298 5.6768 10.0656 11.3149 12.8487 1.0383 1.0362 1.0392 1.0878 1.0974 1.1010 1.0848 1.1024 1.1024 1.1022 1.0889 1.1002 1.0857 1.0884 1.0922 1.0948 1.0979 1.0786 0.0007 0.0018 0.0043 0.0065 0.0077 0.0162 0.0103 0.0101 0.0241 0.0295 0.0097 0.0693 0.0594 0.1094 0.1051 0.1408 0.1139 0.1437 0.0906 0.1024 0.0948 0.2031 0.0928 0.1385 0.2191 0.1943 0.2982 0.4813 0.6090 0.3775 0.3212 0.4768 0.8167 0.9522 0.6154 0.6171 0.2666 0.8525 0.6150 0.8418 1.5008 1.2548 1.2054 1.6554 1.4053 1.2244 0.6304 1.8716 2.0962 2.3524 1.2957 1.2736 2.6884 3.7302 0.5478 2.0798 2.0336 2.3190 1.7506 0.7765 1.0461 1.0123 1.6650 0.7738 2.7559 2.2785 0.7831 3.4722 1.3403 0.8626 1.4323 1.0382 1.9408 1.4131 2.2650 1.4735 2.4719 1.8431 0.9051 2.2695 1.2428 0.9689 2.2450 2.1519 1.4675 1.3114 1.9645 3.0930 1.7704 2.9832 4.5994 2.1678 2.4145 8.4435 1.6009 1.4513 1.4831 4.7470 1.4864 3.0407 1.3607 1.4295 1.3713 1.4017 5.2057 1.4094 3.0863 4.3388 9.4588 11.3030 9.1832 17.3887 19.6405 25.3882 5.6507 5.6942 5.7310 6.1805 6.2548 6.3128 6.2357 6.3389 6.3869 6.4408 6.4142 6.5795 6.5069 6.5554 6.6106 6.6559 6.6955 8.1701 0.0551 2.0950 5.1663 1.5287 2.1570 0.4880 3.4490 4.7999 5.4813 8.2216 1.7368 21.1211 11.3895 12.7844 11.7528 6.9702 3.7158 6.8081 6.8951 8.6006 2.7768 9.5912 2.0133 4.6641 11.0177 1.3301 9.0736 10.7667 8.2704 1.1094 0.3294 4.5805 13.1818 6.2951 15.3483 20.8400 156.1360 11.8661 10.9411 34.3918 0.3384 2.7706 25.7741 13.0641 7.8039 16.5383 42.9585 10.7264 64.7471 48.4163 26.7985 15.6194 22.4477 44.5209 0.4676 2.6992 32.0900 32.4930 4.5456 4.2527 5.6660 7.3830 7.3061 0.1472 21.5072 32.5146 1.6050 3.4690 18.4165 0.6149 1.4768 6.4561 39.9413 17.9777 57.1270 42.7941 4.0391 16.8028 0.0143 60.8499 26.3167 1.9407 74.8988 16.1103 38.3124 12.9245 9.2321 28.4257 33.5562 2.1779 538.9911 1.8446 5.3831 240.0437 5.5605 3.4358 12.8366 130.0490 1.5840 14.1758 9.9865 15.3012 2.1741 5.3042 39.6627 12.6875 641.4663 23.9244 131.0470 144.2514 0.8702 630.0666 562.6156 843.7402 34.0198 37.5390 16.6186 9.1167 40.2252 8.0362 8.7130 34.8444 30.2085 22.8613 19.1105 0.3334 0.2748 5.3992 27.5837 30.5457 9.7763 146.9394 -0.01 -0.01 -0.08 0.02 0.07 0.19 0.00 0.05 -0.05 -0.03 -0.07 -0.05 -0.01 -0.04 0.01 -0.08 0.00 -0.13 0.00 -0.01 0.06 -0.01 -0.05 0.04 -0.04 -0.00 -0.07 -0.01 -0.07 0.01 0.01 0.08 -0.07 0.01 0.04 0.00 -0.00 -0.06 0.08 0.01 0.01 0.13 0.00 0.10 -0.15 0.03 0.16 -0.04 -0.01 0.00 -0.03 -0.02 -0.03 0.01 -0.03 -0.02 -0.04 -0.01 -0.02 -0.02 -0.07 -0.00 -0.10 0.03 -0.02 0.04 -0.11 0.00 -0.15 0.05 0.01 0.06 0.05 -0.07 0.09 0.09 0.01 0.12 0.08 -0.07 0.15 0.10 -0.03 0.16 -0.02 -0.03 0.03 -0.02 -0.12 -0.01 0.03 0.10 0.04 0.00 -0.13 0.12 0.00 0.13 -0.20 0.01 0.15 -0.14 -0.01 0.04 -0.18 0.05 0.21 -0.03 0.03 0.18 -0.08 0.04 0.15 0.03 -0.21 -0.01 -0.18 -0.06 0.03 -0.24 -0.09 -0.01 -0.09 0.04 0.05 0.03 0.03 -0.10 0.07 0.10 0.04 0.13 0.09 -0.10 0.18 0.13 -0.03 0.21 -0.05 0.01 -0.08 -0.03 -0.01 -0.06 -0.06 0.05 0.11 0.01 0.08 0.07 -0.01 -0.05 0.02 0.05 0.02 0.07 -0.02 0.01 -0.02 -0.00 -0.01 -0.08 0.08 0.01 0.07 -0.01 -0.01 -0.06 -0.11 0.03 -0.01 -0.06 0.03 0.02 -0.01 -0.01 -0.08 -0.02 -0.01 -0.06 -0.14 0.04 0.04 -0.18 0.02 -0.05 -0.03 0.05 0.07 -0.00 -0.03 -0.02 0.02 -0.02 0.01 0.06 -0.01 0.03 0.02 0.00 0.04 0.08 -0.03 0.01 -0.01 0.01 0.04 -0.04 0.00 -0.04 0.23 -0.07 0.05 -0.01 -0.02 -0.05 0.27 -0.09 0.04 0.14 -0.06 -0.01 0.00 0.02 -0.11 0.02 -0.02 -0.05 -0.09 0.04 0.04 0.00 -0.02 -0.08 -0.17 0.04 0.01 -0.17 0.05 0.08 -0.09 0.04 0.06 -0.21 0.04 -0.01 -0.21 0.01 -0.08 -0.16 0.01 -0.08 0.00 0.01 0.04 -0.03 0.03 0.06 -0.03 -0.00 0.02 -0.16 0.04 -0.06 0.33 -0.10 0.09 -0.11 0.01 -0.08 0.39 -0.13 0.07 0.17 -0.08 -0.01 -0.08 -0.01 0.17 0.13 -0.07 -0.06 -0.00 0.20 -0.14 -0.10 0.12 -0.09 -0.04 -0.01 0.02 -0.07 0.07 -0.06 0.00 0.03 -0.02 -0.02 -0.07 0.13 -0.03 0.05 -0.07 -0.07 0.05 0.07 0.01 -0.03 0.06 0.02 0.03 -0.05 -0.02 -0.01 0.07 0.05 -0.02 -0.01 -0.03 -0.00 0.08 0.09 -0.14 0.08 -0.03 0.13 -0.10 -0.03 -0.03 0.06 -0.04 -0.01 0.02 -0.01 0.01 -0.03 -0.08 0.03 -0.01 0.04 -0.02 -0.04 -0.11 0.04 0.01 0.07 -0.08 -0.03 0.07 -0.01 -0.06 0.14 -0.11 -0.05 0.14 -0.04 -0.07 0.17 -0.10 -0.07 -0.03 -0.08 0.14 -0.13 0.12 0.07 0.10 -0.01 -0.10 -0.04 0.03 0.05 -0.05 -0.06 0.17 0.02 -0.01 0.00 -0.11 0.09 0.07 0.14 -0.16 0.02 0.08 -0.19 0.16 0.12 -0.16 0.06 -0.09 0.05 0.02 -0.14 0.06 0.04 -0.14 0.02 -0.02 0.05 -0.09 -0.02 0.05 0.03 -0.06 0.17 -0.16 -0.05 0.16 -0.03 -0.09 0.22 -0.13 -0.08 0.02 0.00 -0.08 0.02 -0.04 -0.10 -0.01 0.04 0.03 0.02 0.03 -0.00 0.06 -0.15 0.29 -0.04 0.04 -0.08 0.01 -0.01 -0.06 0.02 0.02 -0.03 -0.03 0.03 -0.11 0.01 -0.01 -0.06 -0.04 -0.03 -0.02 -0.01 -0.01 -0.03 0.01 -0.00 -0.06 0.01 -0.02 -0.08 -0.06 -0.03 0.05 -0.11 -0.06 -0.07 0.00 0.03 0.00 0.04 -0.05 0.12 0.03 -0.00 0.05 0.01 0.01 -0.03 -0.01 0.02 0.02 0.02 0.01 0.00 -0.02 0.02 0.06 0.14 0.01 0.05 -0.11 0.04 -0.01 0.13 0.02 0.10 -0.11 0.05 0.03 0.01 0.04 0.08 0.04 0.10 -0.14 0.01 -0.01 -0.06 -0.02 -0.01 -0.03 -0.01 0.01 -0.06 -0.08 -0.04 0.06 -0.09 -0.04 0.08 -0.01 0.00 0.08 -0.14 -0.08 -0.04 -0.13 -0.07 -0.07 -0.10 -0.06 -0.12 -0.31 0.12 0.04 0.14 -0.03 -0.16 0.08 -0.02 0.34 0.23 -0.00 0.06 -0.20 0.04 -0.05 0.23 0.01 0.13 -0.21 0.06 0.02 0.01 0.05 0.11 0.05 0.06 0.07 -0.07 0.07 -0.03 0.02 -0.18 -0.05 0.01 0.05 0.01 0.09 -0.09 0.21 -0.08 -0.02 -0.09 -0.02 0.05 -0.01 -0.02 0.11 -0.03 -0.09 -0.02 -0.10 0.00 0.09 0.02 0.07 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.11 -0.01 -0.04 0.07 -0.02 0.12 -0.03 -0.00 0.10 0.02 0.04 0.01 -0.05 -0.02 0.02 -0.01 0.08 -0.02 -0.02 0.01 -0.06 -0.02 -0.04 -0.03 -0.03 -0.02 -0.05 -0.02 -0.03 -0.02 -0.03 -0.00 -0.17 0.03 -0.08 0.10 -0.09 0.02 -0.15 0.02 -0.07 0.13 -0.10 0.04 0.01 -0.05 -0.01 -0.05 0.15 -0.08 0.00 0.12 0.03 -0.01 -0.03 -0.02 0.00 0.12 -0.03 0.17 -0.02 0.02 0.13 -0.07 -0.03 0.10 -0.05 -0.02 0.11 -0.02 0.01 0.15 0.04 0.07 0.06 0.05 0.05 -0.22 0.03 -0.02 0.10 -0.07 -0.16 0.06 -0.03 0.19 -0.28 0.07 -0.11 0.20 -0.13 0.06 -0.24 0.06 -0.10 0.25 -0.15 0.08 0.03 -0.06 -0.00 0.08 0.00 0.00 -0.06 0.02 0.03 -0.01 0.44 0.03 -0.02 -0.44 -0.16 0.04 -0.01 0.06 0.00 -0.01 -0.02 0.00 -0.02 0.02 0.01 0.06 -0.03 -0.01 -0.00 -0.01 0.04 -0.01 0.01 0.02 -0.05 0.04 0.03 -0.03 -0.01 0.01 0.03 0.00 -0.02 0.01 0.02 -0.00 -0.05 0.15 -0.04 -0.12 -0.00 -0.00 -0.00 -0.05 0.02 0.02 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.02 0.02 -0.00 0.02 0.00 -0.03 -0.13 0.07 -0.04 0.07 -0.03 0.03 -0.15 0.08 -0.05 0.05 -0.01 0.03 -0.07 0.04 -0.01 0.00 0.07 -0.05 0.06 -0.02 0.02 0.07 -0.03 -0.02 0.02 0.02 0.00 -0.04 -0.10 0.19 -0.01 -0.08 0.15 0.03 0.04 0.20 -0.07 -0.16 0.01 -0.05 -0.13 0.01 -0.04 -0.11 -0.07 -0.08 0.01 -0.04 0.08 -0.01 -0.11 0.06 0.00 0.06 -0.19 0.09 -0.07 0.15 -0.07 0.06 -0.24 0.12 -0.08 0.12 -0.05 0.06 -0.09 0.05 -0.01 0.01 0.05 0.01 -0.09 0.05 -0.04 -0.03 0.02 0.03 0.00 -0.12 -0.02 0.01 0.03 -0.04 -0.01 -0.04 0.01 -0.04 0.04 -0.00 -0.03 0.06 -0.05 -0.06 -0.03 -0.05 -0.01 0.06 -0.01 0.01 0.03 0.00 -0.03 0.01 0.00 -0.02 0.07 -0.04 -0.05 0.05 -0.03 0.03 0.01 -0.01 0.01 0.05 0.01 -0.02 -0.03 0.00 -0.01 0.03 -0.03 -0.02 -0.01 -0.01 -0.06 -0.01 -0.05 0.02 -0.03 0.04 -0.05 -0.02 -0.04 0.10 -0.04 0.15 0.06 -0.04 0.00 -0.07 -0.02 -0.03 0.16 -0.08 0.06 0.03 -0.06 0.02 0.15 -0.09 0.07 -0.04 0.04 -0.03 0.01 0.07 0.00 -0.05 0.00 0.00 -0.01 0.09 -0.05 0.05 0.02 -0.01 0.03 -0.01 -0.01 0.03 -0.00 -0.01 0.00 0.03 0.00 0.03 0.06 0.01 -0.01 0.06 0.01 0.48 -0.04 0.23 -0.10 -0.09 0.47 -0.00 -0.00 -0.12 0.08 -0.03 -0.00 -0.15 -0.00 -0.06 0.25 -0.10 0.10 0.01 -0.06 0.03 0.24 -0.12 0.12 0.01 -0.04 -0.02 0.03 0.01 0.08 0.02 -0.00 -0.05 -0.03 0.10 0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.06 0.02 -0.04 0.01 0.02 -0.03 0.02 -0.03 0.03 -0.11 0.01 -0.06 -0.00 -0.01 -0.03 0.00 0.02 -0.01 -0.00 0.02 -0.05 0.03 0.02 -0.02 0.05 -0.03 -0.02 0.03 -0.03 -0.06 -0.02 -0.00 0.03 -0.02 0.01 -0.01 -0.00 0.01 0.00 -0.02 -0.01 0.01 -0.08 0.01 0.01 0.01 -0.01 0.02 -0.05 0.06 0.01 0.14 -0.04 0.09 -0.05 0.02 -0.03 0.00 -0.06 0.11 0.00 0.01 -0.02 0.06 -0.03 0.06 0.05 0.02 -0.02 0.01 0.00 -0.07 -0.01 0.05 -0.01 -0.01 0.01 -0.07 0.05 -0.05 -0.04 0.04 -0.03 -0.02 0.04 -0.02 -0.00 0.05 -0.04 -0.05 -0.00 -0.05 -0.07 -0.02 -0.02 -0.06 -0.03 0.53 0.01 0.23 -0.20 -0.02 0.54 -0.09 0.03 -0.21 -0.06 0.13 -0.09 0.04 -0.09 0.01 -0.08 0.17 -0.00 0.03 -0.06 0.10 -0.04 0.07 0.09 0.07 -0.00 -0.04 -0.15 0.19 0.22 -0.00 -0.01 -0.17 -0.14 0.15 -0.03 0.02 0.01 -0.01 0.05 -0.04 0.06 -0.00 -0.04 0.02 -0.01 0.07 -0.08 0.03 -0.03 0.07 0.03 -0.02 -0.01 -0.01 -0.06 0.03 0.01 -0.02 -0.00 0.00 0.02 0.01 -0.06 0.07 0.10 -0.01 -0.08 0.16 -0.10 -0.11 -0.03 -0.05 0.04 -0.07 0.00 0.03 -0.05 0.00 0.01 -0.03 0.00 -0.00 0.01 0.04 -0.02 -0.01 -0.01 -0.00 -0.00 0.05 -0.02 -0.06 0.04 -0.04 0.01 -0.03 0.02 -0.03 0.08 -0.07 0.00 0.01 0.00 -0.04 0.07 -0.05 -0.02 -0.02 0.07 -0.08 0.06 -0.05 -0.01 0.07 -0.02 -0.02 0.04 -0.04 0.04 -0.02 -0.11 0.21 -0.04 -0.14 0.17 0.04 -0.02 0.20 -0.15 -0.16 0.01 -0.11 -0.12 -0.02 -0.11 -0.09 -0.10 -0.26 0.00 -0.11 0.24 -0.06 -0.32 0.18 -0.02 0.20 0.05 -0.06 0.03 -0.07 0.06 -0.04 0.13 -0.11 0.02 -0.01 0.02 -0.06 0.11 -0.07 -0.02 0.14 0.07 -0.13 0.12 -0.00 -0.01 0.04 -0.02 0.07 0.13 0.04 0.01 -0.03 0.13 -0.03 -0.11 -0.02 -0.04 0.04 0.01 -0.06 -0.00 0.00 0.18 -0.12 -0.01 0.01 -0.01 0.01 -0.03 0.01 -0.01 -0.04 0.03 0.00 -0.04 -0.02 0.02 0.09 0.06 0.01 -0.00 0.03 -0.05 0.11 -0.11 -0.06 -0.11 0.07 0.01 0.01 -0.02 0.06 0.08 -0.05 0.02 0.08 -0.09 0.01 0.08 -0.07 -0.00 -0.00 -0.08 -0.01 0.06 -0.07 -0.00 -0.06 -0.08 -0.08 0.04 -0.02 0.02 0.02 -0.03 -0.12 -0.01 0.03 -0.02 -0.03 0.03 -0.09 -0.04 0.00 -0.01 0.19 -0.10 -0.05 -0.07 0.01 -0.01 -0.05 -0.10 0.02 0.10 0.01 -0.06 0.12 -0.04 -0.11 0.17 0.12 -0.01 0.17 -0.19 -0.10 -0.06 -0.13 -0.06 -0.13 -0.12 -0.04 -0.20 0.17 -0.10 -0.04 -0.22 0.06 0.14 -0.17 0.03 -0.30 -0.13 -0.10 0.07 -0.02 0.07 0.03 -0.04 -0.17 -0.02 0.08 0.00 -0.06 0.08 -0.12 -0.08 -0.01 -0.02 -0.01 0.04 -0.04 -0.01 0.00 0.00 0.02 0.02 0.01 0.01 -0.04 0.06 -0.07 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.02 0.04 -0.05 -0.00 -0.04 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.02 -0.02 0.00 -0.01 0.01 -0.02 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.03 -0.01 -0.01 0.03 0.00 -0.05 0.02 -0.04 0.03 0.00 0.03 -0.05 0.02 -0.03 0.09 -0.01 0.08 -0.05 0.03 -0.03 -0.02 -0.00 -0.01 0.00 0.02 0.00 0.03 -0.02 0.02 0.05 -0.01 0.03 0.02 -0.04 0.06 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.02 0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.40 0.12 0.03 0.41 -0.15 -0.33 0.31 -0.02 0.56 -0.07 0.05 -0.04 -0.02 -0.01 -0.01 0.01 0.03 0.01 0.07 -0.04 0.04 0.09 -0.03 0.06 -0.09 -0.09 0.06 -0.00 0.31 0.20 0.03 0.08 0.22 0.31 0.04 0.01 -0.06 -0.04 0.01 -0.01 0.02 0.04 0.04 -0.01 -0.22 -0.05 -0.00 -0.08 -0.00 0.01 0.02 -0.04 0.02 -0.11 0.01 -0.10 -0.06 0.02 -0.05 -0.15 -0.03 0.01 -0.05 0.01 0.11 -0.02 -0.04 -0.04 -0.09 0.14 -0.19 -0.01 0.12 0.02 0.03 -0.05 -0.02 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 -0.01 -0.04 0.01 0.02 -0.01 -0.01 -0.01 -0.07 0.01 0.04 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.02 -0.05 -0.01 -0.07 -0.14 0.12 -0.12 -0.04 -0.12 -0.19 0.00 -0.05 -0.01 -0.08 -0.07 -0.07 0.01 0.00 -0.14 -0.11 -0.01 -0.11 0.23 -0.21 -0.11 0.17 -0.22 0.10 0.15 -0.19 0.01 -0.10 0.04 0.04 -0.06 0.02 0.02 -0.07 -0.01 0.07 -0.00 0.00 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.02 0.01 0.01 -0.01 0.03 0.04 0.12 -0.00 0.08 0.06 0.02 0.00 -0.10 -0.02 0.03 -0.08 -0.04 -0.05 -0.06 -0.12 0.02 0.06 0.05 -0.02 0.09 -0.01 -0.06 -0.09 0.04 0.09 0.03 -0.02 -0.05 0.08 0.02 0.00 0.04 0.02 -0.01 0.06 -0.01 -0.02 0.02 0.03 0.02 0.06 0.01 0.04 -0.01 0.13 -0.07 -0.00 -0.03 0.01 -0.03 -0.02 -0.05 -0.10 -0.05 -0.03 -0.09 -0.04 0.06 -0.06 -0.07 -0.05 -0.01 0.04 0.10 -0.08 -0.06 -0.14 0.01 0.13 0.11 -0.00 -0.05 0.04 -0.11 -0.02 0.01 0.06 0.00 -0.06 -0.05 0.03 -0.09 0.04 0.03 -0.12 -0.14 0.09 -0.09 0.08 0.01 -0.03 0.04 -0.02 0.02 0.03 0.02 0.07 -0.03 0.18 0.00 -0.10 0.12 0.09 0.04 0.17 -0.12 -0.06 -0.01 -0.06 0.00 -0.02 -0.10 0.03 -0.10 -0.37 0.13 0.12 -0.03 -0.01 -0.03 -0.10 -0.09 0.36 0.17 0.02 -0.08 0.05 -0.19 -0.03 -0.00 0.13 0.01 -0.13 -0.08 0.06 -0.19 0.10 0.06 0.17 -0.01 -0.05 -0.16 -0.11 -0.07 0.00 0.25 0.09 -0.01 0.23 0.10 -0.09 -0.04 -0.05 -0.02 0.04 0.07 -0.02 -0.08 0.05 -0.06 -0.02 -0.09 0.01 0.02 0.02 0.04 -0.05 0.01 0.12 -0.03 -0.01 0.03 -0.08 0.03 -0.01 -0.01 -0.03 -0.07 -0.06 -0.01 0.20 -0.08 -0.07 0.13 0.10 0.03 0.00 0.10 0.06 -0.07 -0.04 -0.06 -0.06 -0.04 -0.02 -0.02 -0.02 -0.03 -0.07 0.00 0.04 -0.01 -0.04 -0.04 -0.17 0.03 0.08 0.00 -0.01 -0.03 -0.03 -0.06 -0.02 -0.00 -0.00 0.01 -0.04 -0.05 0.02 -0.02 -0.02 0.03 -0.08 -0.04 -0.06 0.08 -0.11 0.02 0.06 -0.08 0.02 0.03 -0.00 -0.05 0.25 -0.04 -0.10 0.20 -0.10 -0.09 0.19 -0.14 -0.10 0.13 0.08 0.02 0.21 0.16 -0.00 0.06 0.14 0.09 -0.26 0.08 0.08 -0.15 0.07 0.03 -0.19 -0.06 0.15 0.02 0.00 -0.05 -0.04 -0.08 -0.03 0.01 0.02 0.02 -0.05 -0.06 0.03 -0.02 -0.02 0.06 0.01 0.02 0.00 0.17 -0.08 -0.00 0.02 -0.03 -0.01 0.04 -0.02 -0.01 0.01 -0.13 0.13 0.11 -0.03 0.22 0.01 0.02 0.02 -0.05 -0.01 -0.04 0.04 -0.02 0.16 -0.03 -0.01 0.04 0.01 0.02 0.00 0.02 0.03 -0.00 -0.01 -0.03 0.07 0.05 -0.02 0.05 0.00 0.01 0.04 -0.01 -0.01 -0.01 0.03 -0.00 -0.01 -0.05 -0.02 -0.05 -0.09 0.04 -0.17 -0.09 0.04 -0.10 0.00 0.01 -0.01 -0.17 0.07 -0.14 -0.05 0.02 -0.13 -0.12 0.11 -0.12 -0.15 0.03 -0.10 0.04 0.07 0.00 0.01 -0.02 0.02 0.14 -0.02 0.08 -0.10 0.09 -0.16 -0.07 -0.02 0.02 0.02 0.03 -0.00 0.04 -0.06 0.08 -0.00 0.00 0.05 -0.01 -0.00 0.04 0.02 0.03 0.05 -0.02 -0.03 -0.01 -0.01 -0.02 -0.00 -0.02 -0.00 -0.04 0.05 -0.10 -0.15 -0.13 0.14 -0.06 -0.12 0.03 -0.30 -0.16 0.17 -0.17 -0.21 0.00 -0.13 0.11 0.09 0.03 0.05 -0.08 0.08 0.31 -0.08 0.19 -0.01 0.02 -0.02 -0.05 0.01 0.01 -0.12 0.06 0.09 -0.03 0.05 0.02 0.16 0.04 0.03 0.07 -0.02 0.04 -0.07 -0.02 -0.08 -0.02 0.00 0.29 0.07 -0.02 0.01 -0.12 0.01 0.00 -0.02 -0.05 -0.05 -0.09 -0.07 -0.06 -0.11 0.04 0.11 -0.07 -0.00 -0.01 0.08 -0.13 -0.10 -0.01 0.01 -0.03 -0.08 -0.00 0.02 0.03 0.01 0.09 0.00 -0.01 -0.04 0.04 -0.01 -0.05 0.04 -0.02 -0.01 0.06 -0.02 -0.08 0.11 -0.04 -0.09 0.08 0.04 -0.06 0.04 -0.05 -0.05 0.04 0.07 -0.02 -0.00 -0.01 0.00 -0.01 0.05 0.01 -0.04 0.01 0.27 -0.22 0.00 -0.04 -0.12 -0.09 -0.07 -0.24 0.07 0.12 0.19 -0.11 -0.03 0.11 -0.22 -0.18 0.02 -0.14 -0.13 -0.01 -0.07 -0.06 0.09 0.06 -0.01 -0.09 0.07 -0.01 0.13 -0.14 -0.12 0.13 -0.05 -0.12 0.15 0.05 -0.14 0.12 0.06 -0.09 0.05 -0.09 -0.05 0.04 0.12 -0.01 -0.03 -0.04 0.03 -0.06 0.08 0.04 -0.00 0.03 0.01 0.17 0.02 0.04 -0.05 0.03 0.04 -0.05 0.01 0.02 -0.11 -0.10 0.04 -0.03 -0.02 -0.07 -0.02 0.03 -0.04 -0.05 -0.06 -0.09 -0.01 -0.01 0.03 -0.05 0.01 -0.01 0.00 -0.01 0.01 -0.05 -0.01 -0.01 -0.02 -0.05 -0.01 0.04 -0.00 0.01 0.15 -0.13 0.02 -0.03 0.08 0.01 -0.05 0.00 0.02 -0.06 -0.04 -0.06 -0.04 0.04 -0.09 -0.01 0.03 0.03 -0.02 0.01 -0.10 0.02 0.04 0.09 0.16 -0.02 0.02 0.01 -0.01 0.08 0.05 0.08 0.06 -0.01 -0.02 0.00 0.04 0.07 -0.02 -0.00 0.03 -0.05 -0.08 -0.01 -0.16 -0.09 0.03 -0.01 -0.08 -0.04 -0.02 0.05 -0.07 -0.01 0.31 -0.14 0.20 0.19 -0.33 -0.14 0.07 -0.06 0.01 -0.07 -0.01 0.01 0.09 0.16 0.00 -0.14 0.17 0.02 0.23 0.06 0.06 0.17 -0.21 0.07 0.22 0.06 0.05 -0.01 -0.04 0.11 0.08 0.13 0.08 -0.03 -0.07 -0.01 0.05 0.10 -0.06 -0.03 0.03 -0.10 0.04 0.05 -0.02 -0.12 -0.12 -0.03 0.02 -0.03 0.02 0.14 0.04 -0.05 -0.00 -0.06 0.04 -0.01 -0.01 -0.03 -0.06 -0.00 0.09 -0.09 0.01 0.02 0.02 -0.00 0.06 -0.06 -0.01 0.08 0.03 0.03 -0.03 0.03 0.04 -0.04 -0.06 0.01 0.09 -0.08 -0.02 0.08 -0.09 0.13 0.01 0.08 -0.13 -0.04 0.05 0.01 -0.05 -0.06 -0.01 -0.05 -0.08 0.03 -0.15 -0.01 0.01 -0.01 -0.05 0.01 -0.11 0.05 -0.00 0.05 0.13 -0.02 0.03 0.06 -0.02 0.05 0.07 0.01 0.04 0.01 -0.01 0.00 0.02 0.03 -0.01 -0.04 0.03 -0.04 -0.14 0.06 -0.04 -0.07 -0.07 0.06 0.10 0.07 -0.03 -0.04 -0.01 0.10 -0.25 0.13 -0.15 -0.16 0.29 0.17 0.01 0.08 0.04 0.13 -0.16 -0.10 0.04 -0.21 0.07 0.14 -0.17 -0.10 0.19 0.07 0.07 0.17 -0.24 0.06 0.22 0.06 0.09 0.07 -0.04 0.07 0.10 0.03 0.05 -0.01 -0.03 -0.01 0.01 0.05 -0.03 -0.11 0.06 -0.08 0.05 -0.02 -0.00 0.14 0.01 0.01 -0.03 0.01 0.01 -0.10 -0.02 0.04 0.07 0.03 0.00 -0.01 0.02 0.00 0.01 -0.01 -0.05 -0.01 0.09 -0.04 0.01 0.01 0.03 0.00 0.01 -0.02 -0.01 -0.04 0.01 -0.02 -0.05 0.01 -0.01 0.04 0.02 0.03 0.02 0.00 -0.06 0.02 -0.05 0.03 -0.03 0.03 -0.05 -0.03 0.03 0.00 0.06 -0.03 -0.04 0.01 -0.06 -0.01 0.00 -0.01 -0.03 0.01 -0.03 0.02 -0.03 0.01 -0.02 0.02 0.04 0.02 -0.04 0.01 0.02 -0.04 0.02 -0.00 -0.03 0.00 -0.02 -0.03 0.01 -0.04 -0.02 -0.00 -0.02 0.12 -0.07 -0.03 0.01 -0.03 -0.06 -0.09 -0.00 -0.02 0.02 0.03 -0.22 0.17 -0.49 -0.25 0.27 0.32 0.20 -0.29 -0.03 0.04 -0.21 -0.05 0.21 0.04 0.15 -0.12 0.10 0.02 -0.04 0.09 0.06 -0.01 -0.03 0.05 -0.01 -0.01 0.10 0.03 -0.05 0.02 0.02 -0.05 0.02 -0.00 -0.03 0.01 -0.03 -0.02 -0.00 -0.07 -0.01 -0.01 -0.05 -0.04 0.00 0.05 -0.06 0.00 0.02 0.00 -0.00 0.04 0.01 -0.01 0.12 0.06 0.01 -0.00 0.03 0.01 0.01 -0.02 0.02 -0.01 0.14 -0.06 0.01 0.02 0.03 0.01 -0.03 0.01 -0.02 0.00 -0.02 0.01 0.01 -0.00 -0.01 0.03 0.04 -0.00 -0.01 0.05 0.03 -0.04 -0.01 -0.05 0.02 -0.03 0.02 0.01 -0.01 0.02 0.09 -0.04 -0.04 0.02 -0.08 -0.02 0.00 -0.02 -0.03 0.02 -0.04 0.02 -0.04 0.01 -0.04 0.03 0.06 0.03 -0.06 0.01 0.01 -0.06 0.02 -0.00 -0.05 0.01 -0.03 -0.05 0.01 -0.06 -0.04 0.00 0.00 0.16 -0.08 0.02 -0.04 0.01 0.03 0.03 0.01 -0.01 -0.01 0.07 0.19 -0.17 0.38 0.23 -0.25 -0.37 -0.25 0.22 -0.06 -0.07 0.24 0.07 -0.24 -0.03 -0.17 0.10 -0.11 -0.00 -0.07 0.13 0.08 -0.03 -0.02 0.06 -0.04 -0.01 0.13 0.04 -0.07 0.02 0.02 -0.08 0.02 0.00 -0.04 0.01 -0.04 -0.04 0.00 -0.10 -0.02 -0.01 0.06 0.03 -0.06 0.06 0.02 0.01 -0.06 -0.02 0.04 -0.10 -0.02 0.05 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.01 0.00 -0.03 -0.00 0.02 -0.00 -0.00 -0.02 0.01 0.01 -0.01 -0.05 0.06 -0.01 0.13 -0.10 0.04 -0.07 -0.02 0.05 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.03 -0.06 -0.01 0.02 -0.00 -0.00 -0.01 -0.03 -0.09 0.28 0.14 -0.00 -0.29 -0.32 0.30 -0.06 0.26 0.20 0.02 -0.15 -0.27 0.02 0.42 -0.36 0.12 0.01 -0.03 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.06 0.04 -0.02 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.17 -0.06 -0.07 0.00 -0.03 -0.08 0.02 -0.00 -0.03 0.02 -0.07 0.11 0.07 -0.06 0.07 0.01 0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.01 0.01 0.02 0.01 0.01 0.01 -0.04 -0.01 -0.00 -0.03 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.05 -0.07 -0.04 -0.02 -0.05 -0.13 0.04 -0.02 0.03 -0.04 -0.04 -0.13 -0.05 0.07 0.08 -0.14 -0.02 0.16 -0.11 0.06 0.05 -0.06 0.14 0.02 -0.03 0.01 0.01 0.03 0.10 -0.03 0.11 0.01 -0.01 -0.01 -0.06 0.10 -0.02 0.03 -0.02 -0.02 -0.03 0.01 -0.03 0.05 -0.01 -0.02 0.00 -0.03 0.00 0.02 -0.03 -0.04 -0.01 -0.04 -0.01 0.17 0.06 -0.16 -0.04 -0.10 0.11 -0.11 0.03 -0.19 0.28 0.24 -0.14 -0.11 0.20 -0.17 -0.21 0.34 -0.17 0.05 0.07 -0.08 0.23 0.03 -0.05 -0.05 -0.01 0.07 0.12 -0.05 0.23 -0.05 -0.01 0.03 -0.03 0.03 -0.02 0.05 -0.03 0.05 0.01 -0.03 -0.02 -0.01 0.02 -0.05 -0.02 0.03 -0.01 0.02 0.02 0.03 -0.01 -0.06 -0.01 -0.04 0.06 -0.00 0.02 0.03 0.01 0.02 -0.02 0.01 -0.03 0.02 0.02 -0.03 0.01 -0.00 0.02 -0.01 0.01 0.02 -0.05 -0.01 0.00 0.00 -0.05 0.07 0.02 0.03 -0.01 0.01 -0.03 -0.00 0.01 -0.04 0.03 -0.05 -0.03 0.02 -0.02 -0.03 0.03 -0.02 0.01 -0.01 -0.01 0.06 0.01 -0.02 0.02 -0.02 -0.01 0.02 -0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.03 0.01 -0.04 -0.01 -0.00 -0.02 -0.03 0.04 -0.02 0.05 -0.02 -0.01 -0.06 -0.00 -0.02 0.04 -0.02 -0.08 0.05 -0.15 -0.08 0.09 0.13 0.08 -0.10 0.01 -0.06 0.56 0.22 -0.44 -0.03 -0.31 0.28 -0.22 0.14 0.10 -0.01 -0.02 0.08 -0.06 -0.02 0.10 0.08 -0.04 0.04 -0.02 -0.01 0.02 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.03 0.01 -0.07 0.01 -0.00 0.00 -0.02 -0.04 -0.07 0.05 -0.03 0.03 -0.01 -0.02 -0.03 -0.02 0.02 0.00 -0.01 0.03 0.01 0.06 0.01 0.04 -0.00 -0.03 0.05 -0.09 0.10 0.03 0.05 0.05 0.03 -0.01 -0.04 -0.02 0.02 0.02 0.00 0.02 0.02 0.03 -0.02 -0.04 0.02 0.00 -0.06 -0.04 0.04 0.05 0.04 0.03 0.05 0.01 0.00 0.02 0.01 0.00 0.00 -0.03 0.06 -0.09 -0.01 0.03 -0.02 -0.02 0.07 -0.06 -0.01 -0.02 -0.00 0.05 0.07 -0.00 -0.02 -0.05 -0.00 -0.03 -0.05 0.02 -0.03 -0.06 0.00 -0.03 -0.06 0.03 -0.04 -0.07 0.02 0.05 -0.01 -0.01 0.03 -0.00 -0.04 -0.01 0.01 0.02 -0.02 0.01 -0.04 -0.01 -0.09 0.31 0.09 -0.05 -0.16 -0.22 0.25 0.04 0.07 -0.34 -0.11 0.41 0.16 0.27 -0.26 0.28 0.04 0.08 0.11 0.02 0.06 -0.03 0.02 0.09 0.10 0.02 -0.04 -0.06 0.01 -0.04 -0.08 0.01 -0.02 -0.04 0.01 -0.03 -0.05 0.02 -0.04 -0.07 0.02 0.03 -0.07 -0.04 0.02 -0.01 -0.01 -0.04 -0.03 -0.01 0.08 0.01 -0.07 0.02 0.03 0.00 -0.02 -0.06 0.02 0.00 -0.04 -0.07 -0.03 0.06 -0.00 -0.04 -0.05 0.00 -0.02 -0.04 -0.05 -0.02 -0.01 0.05 -0.03 0.01 -0.04 -0.05 0.00 0.01 -0.02 -0.01 -0.01 -0.08 0.02 0.17 0.08 0.17 0.17 -0.01 0.02 -0.06 -0.02 0.02 0.01 -0.03 -0.03 0.01 -0.03 -0.02 -0.01 -0.02 -0.06 0.01 0.01 0.01 -0.01 -0.04 -0.07 0.01 0.05 0.04 0.01 0.06 0.02 -0.02 0.04 0.05 -0.00 0.04 0.04 -0.02 0.01 0.08 -0.03 -0.02 0.04 0.01 -0.06 -0.05 -0.07 0.02 -0.03 -0.09 -0.08 -0.02 0.03 -0.15 -0.08 0.28 -0.09 -0.02 0.18 -0.04 0.19 0.25 0.17 0.25 0.11 0.22 0.29 0.10 0.00 0.21 0.41 -0.05 -0.06 0.01 -0.05 -0.04 0.01 -0.06 -0.09 0.02 0.09 0.05 -0.01 0.08 0.04 -0.00 0.04 0.04 -0.00 0.03 0.03 -0.01 -0.04 0.10 -0.04 0.04 -0.02 0.03 -0.00 0.02 -0.03 0.14 0.03 -0.05 -0.06 -0.03 0.08 -0.05 -0.00 0.01 -0.03 -0.07 0.04 0.04 -0.01 -0.03 -0.04 0.02 0.01 -0.06 -0.05 0.01 0.02 0.03 0.01 -0.01 -0.03 0.00 0.04 -0.04 0.05 -0.01 0.06 0.03 0.01 0.03 -0.01 -0.07 0.05 -0.11 -0.09 -0.02 -0.04 0.07 -0.02 0.06 -0.04 0.00 0.00 -0.06 -0.03 0.00 -0.06 -0.01 -0.01 -0.03 -0.06 0.02 0.01 0.01 -0.01 -0.03 -0.08 -0.00 0.07 0.04 0.01 0.08 0.02 -0.02 0.05 0.06 -0.00 0.05 0.05 -0.02 -0.00 0.10 -0.04 -0.08 0.02 0.02 -0.01 0.04 0.01 -0.03 -0.05 0.06 0.00 0.06 0.03 -0.04 -0.07 0.13 0.17 0.06 -0.40 -0.39 0.21 -0.20 -0.18 -0.30 -0.05 0.11 0.07 0.05 -0.29 0.16 -0.15 -0.02 -0.10 -0.01 -0.03 -0.07 -0.00 -0.03 -0.07 -0.01 0.12 0.05 -0.01 0.11 0.04 -0.00 0.05 0.05 -0.00 0.04 0.03 -0.01 -0.07 0.13 -0.05 0.14 -0.00 0.09 0.03 -0.02 0.02 -0.07 -0.02 0.01 0.08 0.03 -0.08 -0.00 -0.03 -0.03 0.00 0.07 -0.06 -0.03 -0.04 -0.04 -0.04 0.02 -0.05 0.08 0.04 -0.02 -0.04 0.01 0.04 -0.03 -0.07 0.04 -0.02 -0.04 -0.04 -0.03 0.02 0.03 -0.03 -0.01 0.02 -0.13 0.05 -0.10 -0.11 0.07 0.05 -0.02 0.01 -0.07 -0.00 -0.04 -0.00 0.06 -0.03 0.07 0.10 -0.02 0.04 0.01 0.03 0.02 0.03 -0.01 0.01 0.06 0.03 -0.02 -0.07 -0.00 -0.02 -0.08 0.01 -0.00 -0.05 -0.02 -0.01 -0.05 -0.01 0.01 0.05 -0.07 0.04 -0.07 -0.04 0.03 -0.09 0.05 0.03 0.04 -0.08 -0.10 0.01 0.03 0.02 -0.16 -0.06 0.07 0.11 0.15 -0.34 -0.45 0.18 -0.21 -0.20 0.02 0.13 -0.02 0.18 -0.06 -0.23 0.16 0.07 0.07 -0.02 -0.03 0.08 -0.01 -0.04 0.09 0.09 -0.03 -0.13 0.00 -0.02 -0.13 0.01 -0.03 -0.07 -0.00 -0.01 -0.06 0.00 -0.01 0.15 -0.11 0.07 -0.09 -0.02 -0.08 0.03 -0.02 -0.04 0.19 0.04 -0.06 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.08 0.08 -0.10 -0.01 0.01 -0.03 -0.11 0.11 -0.05 0.14 0.03 0.08 -0.05 0.00 -0.02 0.01 -0.00 -0.03 0.03 -0.04 0.03 -0.08 0.07 0.07 -0.04 0.05 0.04 0.01 -0.03 0.09 0.08 0.02 0.00 0.10 -0.04 0.07 -0.05 -0.03 0.04 0.01 -0.08 0.12 0.16 -0.06 0.12 -0.10 -0.00 -0.03 0.08 -0.05 -0.03 0.09 -0.05 -0.02 -0.07 0.04 -0.08 -0.08 -0.00 -0.07 -0.03 0.05 -0.02 -0.07 -0.00 -0.02 0.11 -0.04 0.06 -0.13 -0.04 0.14 -0.10 -0.05 -0.05 -0.10 -0.05 0.06 -0.08 0.00 0.11 -0.03 -0.04 0.09 -0.08 -0.08 0.17 0.14 0.02 0.16 0.14 0.05 -0.05 0.11 0.02 0.03 0.08 0.01 0.09 0.16 -0.08 -0.01 0.15 -0.26 -0.03 0.22 0.13 0.01 -0.12 0.09 -0.13 -0.16 -0.01 -0.11 -0.06 0.10 -0.03 -0.15 -0.00 -0.01 0.26 -0.09 0.14 -0.02 0.02 -0.05 0.00 -0.02 -0.01 0.13 0.03 -0.05 -0.01 -0.01 0.06 0.25 -0.14 -0.14 0.01 0.10 0.15 -0.03 0.00 -0.03 -0.09 -0.03 -0.04 -0.09 0.10 -0.22 -0.07 0.01 0.01 -0.02 -0.03 -0.00 0.01 -0.04 0.01 -0.05 0.02 0.04 -0.03 0.02 0.02 -0.04 -0.03 0.02 0.03 0.02 0.04 0.07 -0.02 0.04 0.00 -0.15 -0.09 -0.01 -0.05 -0.01 -0.05 0.02 -0.11 0.03 0.06 0.22 -0.04 0.05 0.11 0.06 0.06 -0.07 -0.02 -0.04 0.13 -0.01 0.08 0.11 -0.05 -0.07 0.02 0.05 0.04 0.02 -0.03 -0.02 -0.04 -0.18 -0.08 0.02 -0.13 -0.01 -0.02 -0.07 -0.07 0.01 -0.01 -0.01 0.05 -0.05 -0.05 0.03 -0.05 -0.04 0.04 -0.01 -0.01 0.04 0.08 0.07 0.01 0.06 0.05 0.02 0.03 0.01 0.13 0.01 -0.26 -0.18 0.11 0.21 -0.20 0.10 0.21 -0.19 -0.04 -0.11 0.20 -0.00 0.14 0.12 -0.08 -0.13 -0.00 0.12 0.08 -0.03 -0.05 -0.03 -0.11 -0.01 0.10 -0.09 -0.01 -0.01 0.00 0.10 0.02 -0.08 0.09 -0.01 -0.03 -0.05 0.02 0.02 0.03 -0.03 -0.02 -0.02 0.03 0.05 0.02 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.02 0.01 -0.16 -0.08 0.12 -0.03 0.03 0.05 0.01 -0.01 0.00 -0.00 0.01 0.02 -0.06 -0.18 -0.13 -0.03 -0.05 0.25 0.06 0.05 -0.01 0.01 0.03 0.00 0.02 0.02 -0.01 0.00 0.00 -0.00 0.03 -0.01 -0.03 -0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.02 0.06 -0.07 0.01 -0.02 0.01 0.02 0.00 0.01 0.01 -0.01 0.01 0.13 -0.00 -0.26 -0.03 -0.17 -0.16 -0.13 -0.46 -0.25 0.10 0.05 0.14 -0.02 -0.06 0.28 0.02 -0.12 0.41 -0.03 0.06 0.03 -0.05 0.04 0.04 -0.06 -0.07 0.03 0.00 -0.00 -0.01 0.01 -0.02 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.02 0.06 -0.01 -0.03 -0.06 0.02 0.02 0.01 0.01 0.02 0.01 -0.02 -0.00 -0.02 0.02 0.03 0.03 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.02 0.01 0.02 -0.01 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 0.02 -0.01 0.01 -0.03 0.00 -0.03 -0.02 0.02 -0.02 -0.01 0.02 -0.06 0.01 0.02 -0.01 -0.00 -0.01 0.02 -0.01 -0.01 -0.18 0.08 -0.07 0.18 -0.07 0.05 0.18 -0.06 0.06 -0.17 0.08 -0.07 0.01 0.02 -0.00 0.01 -0.00 -0.03 0.05 -0.01 0.01 0.03 0.03 0.01 0.02 0.00 -0.03 0.05 0.02 -0.04 0.02 -0.01 -0.02 0.00 -0.05 -0.04 -0.01 -0.03 0.01 -0.02 -0.03 0.03 -0.00 -0.02 -0.01 0.04 -0.07 -0.02 0.06 -0.08 -0.03 0.08 0.08 -0.02 -0.38 0.18 -0.15 0.40 -0.15 0.13 0.38 -0.14 0.13 -0.37 0.16 -0.13 0.00 0.02 0.00 -0.01 0.02 0.01 -0.01 -0.02 -0.00 0.08 0.03 -0.02 -0.03 0.00 0.06 -0.14 0.02 0.07 0.19 -0.06 -0.05 -0.04 -0.02 -0.06 -0.03 0.03 0.03 0.03 -0.06 -0.13 -0.10 0.01 0.02 0.03 -0.03 -0.06 0.00 -0.08 -0.04 -0.06 0.02 0.08 -0.04 0.00 0.03 -0.04 0.02 0.05 0.04 0.06 -0.05 0.04 -0.05 0.03 -0.01 0.06 -0.02 0.11 0.07 -0.05 0.05 0.02 -0.06 0.20 -0.02 -0.03 0.00 0.03 0.04 -0.06 0.04 0.02 -0.11 0.00 -0.00 0.07 -0.03 0.09 0.06 -0.09 0.03 -0.09 0.03 -0.01 -0.02 -0.06 0.00 -0.06 0.06 -0.01 -0.19 0.02 -0.01 -0.10 -0.11 -0.02 -0.07 -0.01 0.09 -0.15 -0.07 0.12 -0.06 0.03 0.08 -0.01 0.16 0.12 0.04 0.10 -0.03 0.06 0.10 -0.12 0.02 0.07 0.02 -0.14 0.17 0.05 -0.16 0.29 0.07 -0.25 -0.23 0.03 -0.25 0.01 0.00 0.16 -0.07 0.12 0.15 -0.13 0.06 -0.17 0.10 -0.08 -0.02 -0.07 -0.02 -0.01 0.20 0.07 0.02 -0.02 0.15 0.11 0.06 -0.04 0.01 0.03 0.05 0.13 0.06 -0.01 -0.07 -0.01 -0.02 -0.12 -0.05 -0.01 0.09 -0.06 -0.06 -0.04 -0.00 0.11 -0.12 -0.04 0.04 0.02 -0.06 -0.08 -0.02 -0.17 -0.05 -0.02 -0.18 -0.18 -0.02 -0.22 -0.09 -0.10 0.00 0.04 0.04 0.08 -0.05 0.07 -0.10 0.00 0.05 0.04 0.02 0.00 0.02 0.05 -0.05 0.01 0.06 -0.04 0.02 -0.02 -0.04 -0.01 -0.05 -0.01 0.01 0.01 0.03 0.00 -0.04 0.01 -0.03 -0.05 0.03 0.03 0.00 0.02 -0.02 0.00 -0.02 0.04 -0.00 0.24 0.08 -0.26 -0.08 0.07 0.08 -0.13 -0.18 -0.02 -0.04 -0.02 -0.28 -0.26 -0.12 0.10 -0.09 0.06 0.07 -0.08 0.18 0.10 0.06 0.17 -0.03 0.07 0.14 -0.16 0.03 0.07 0.08 0.00 0.05 0.02 0.01 -0.05 0.02 0.02 0.03 0.04 0.09 0.02 -0.06 0.03 -0.05 -0.04 0.06 0.04 0.02 0.04 -0.07 0.04 -0.06 0.06 0.01 -0.04 0.16 0.04 -0.10 -0.07 -0.03 -0.08 -0.03 0.05 -0.06 -0.02 -0.01 -0.04 -0.05 -0.02 -0.04 0.01 -0.00 0.26 -0.20 -0.17 0.01 0.02 -0.06 -0.01 0.01 0.04 0.16 0.00 0.08 -0.12 -0.03 -0.15 0.04 -0.02 -0.06 0.14 0.08 0.19 0.09 0.03 0.10 -0.13 -0.12 -0.00 0.07 0.06 -0.06 -0.05 0.01 0.00 0.02 -0.05 -0.03 0.01 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.02 0.00 -0.05 0.01 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.00 0.01 0.02 -0.01 0.01 -0.03 0.02 -0.01 -0.08 -0.16 0.19 0.04 0.09 0.06 0.10 0.09 0.02 0.26 -0.03 0.23 -0.15 -0.16 0.03 -0.21 -0.20 0.06 -0.01 -0.04 0.08 0.21 0.20 -0.16 0.12 0.10 -0.08 0.07 0.03 0.19 0.02 0.00 -0.00 0.02 -0.02 -0.00 0.03 0.05 -0.00 0.05 -0.01 0.00 0.05 -0.02 0.00 0.07 -0.02 0.03 0.06 -0.03 0.03 -0.05 0.03 -0.01 -0.00 0.06 0.03 -0.02 -0.00 0.03 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.04 0.07 0.05 0.02 0.02 0.11 0.06 -0.07 -0.05 0.03 0.01 0.04 -0.01 0.03 -0.13 0.04 -0.04 0.00 -0.03 0.03 -0.01 -0.00 0.02 -0.00 0.02 -0.04 -0.03 0.03 -0.08 -0.04 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 -0.03 0.09 -0.01 -0.10 -0.03 -0.09 0.01 -0.04 -0.08 -0.06 -0.05 0.03 0.22 -0.09 0.11 -0.01 -0.11 -0.01 -0.01 0.01 0.04 -0.00 0.02 0.02 -0.10 0.04 -0.03 -0.09 0.06 -0.05 0.15 -0.05 0.04 0.05 0.30 -0.35 0.03 0.02 0.02 0.01 0.06 0.03 -0.02 -0.00 -0.06 0.03 0.03 -0.01 -0.01 -0.02 0.01 0.03 -0.01 0.00 0.03 0.01 -0.03 -0.02 -0.03 0.03 0.03 -0.03 -0.00 0.01 -0.20 -0.03 0.01 -0.14 -0.04 0.04 -0.00 -0.05 -0.21 0.09 -0.02 -0.19 0.13 -0.04 -0.33 0.10 -0.12 -0.29 0.16 -0.14 0.24 -0.09 0.06 -0.06 0.00 -0.04 0.08 0.03 0.00 -0.05 0.02 0.02 0.03 0.05 -0.04 -0.05 -0.00 0.02 0.01 0.01 0.05 -0.07 0.07 0.19 0.03 0.01 0.03 0.01 0.01 -0.03 0.14 0.09 0.04 0.07 -0.14 -0.04 0.06 -0.16 0.02 0.06 0.12 -0.07 -0.01 0.04 -0.00 -0.10 -0.08 -0.00 0.04 0.04 -0.05 -0.01 -0.09 -0.06 0.01 -0.02 0.04 -0.04 -0.02 -0.06 -0.01 -0.01 -0.05 -0.04 -0.01 -0.02 0.03 -0.01 0.03 -0.00 -0.03 -0.01 -0.01 0.00 0.02 0.00 0.01 0.02 -0.02 -0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.01 0.00 0.06 -0.28 0.42 0.37 -0.02 0.10 0.10 -0.16 0.00 0.05 0.21 -0.12 -0.26 -0.20 0.04 -0.06 0.02 0.01 -0.13 0.06 0.03 0.00 0.09 0.00 0.13 0.17 -0.19 -0.06 0.10 0.09 0.03 -0.03 -0.00 0.01 -0.09 -0.00 0.03 0.01 -0.01 -0.04 0.01 0.02 -0.02 0.03 0.01 -0.05 -0.00 -0.02 -0.04 0.04 -0.03 0.03 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 0.04 0.02 -0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.02 0.03 0.01 0.02 0.00 -0.04 -0.03 -0.01 0.07 -0.05 0.03 0.01 -0.02 -0.00 -0.04 -0.01 -0.04 0.05 0.00 -0.03 0.04 0.01 -0.03 -0.01 -0.04 -0.00 -0.07 -0.04 0.02 0.02 -0.00 -0.01 -0.01 0.01 0.00 0.02 0.01 -0.00 -0.01 0.06 -0.02 -0.01 -0.03 0.01 0.00 -0.04 -0.02 -0.01 -0.03 -0.02 0.02 0.00 -0.00 -0.02 -0.00 -0.01 0.00 0.01 -0.00 0.01 0.02 0.00 -0.02 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.14 -0.54 0.76 0.00 -0.00 -0.00 -0.03 0.06 0.03 -0.09 0.06 -0.07 0.08 0.06 -0.01 0.01 -0.02 -0.00 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 -0.05 0.09 0.02 -0.03 -0.02 0.02 0.00 0.01 0.00 -0.06 0.01 0.01 -0.01 0.00 0.01 -0.02 0.04 0.02 0.00 0.03 0.03 -0.03 0.01 0.03 0.01 -0.00 -0.01 -0.01 -0.02 -0.11 0.09 -0.08 -0.01 -0.01 0.02 -0.05 0.01 0.02 0.00 0.03 -0.03 -0.03 0.01 0.00 0.01 0.04 -0.00 0.07 -0.10 -0.09 -0.01 0.03 0.01 0.07 0.02 -0.02 0.03 -0.01 0.00 0.18 -0.04 0.19 0.06 -0.15 -0.01 0.01 0.02 0.03 0.02 -0.05 -0.02 0.14 0.17 0.02 -0.08 -0.04 0.13 -0.02 -0.07 -0.04 -0.01 0.01 0.01 -0.01 -0.04 0.01 0.04 -0.02 -0.03 -0.03 -0.02 0.00 -0.07 0.04 -0.01 -0.01 -0.06 -0.00 -0.02 0.01 0.01 -0.02 0.02 0.02 0.03 -0.03 0.01 0.04 -0.01 0.02 -0.05 0.01 -0.02 -0.04 0.13 -0.12 -0.01 -0.02 -0.01 0.08 -0.24 -0.09 -0.00 0.02 0.03 0.03 0.15 -0.05 0.29 0.42 -0.04 -0.06 0.12 -0.08 -0.28 -0.11 0.32 -0.15 -0.04 0.02 -0.09 -0.01 -0.07 0.02 -0.09 -0.01 0.01 -0.11 -0.01 0.03 -0.00 -0.01 0.04 -0.04 0.05 0.05 -0.00 0.05 0.12 -0.07 0.04 0.14 -0.03 0.04 -0.06 0.01 -0.03 0.03 -0.02 0.03 0.02 0.01 0.02 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.05 0.04 0.01 0.02 0.09 -0.00 -0.01 -0.01 0.04 -0.00 0.01 0.06 0.14 0.04 -0.06 0.03 -0.01 0.01 -0.07 0.03 -0.07 -0.02 0.04 0.02 -0.01 0.03 -0.05 -0.01 -0.03 -0.03 -0.04 -0.05 -0.01 0.03 0.01 -0.05 0.00 0.02 0.01 -0.01 0.03 0.03 -0.02 -0.08 0.01 0.09 -0.04 -0.07 -0.07 -0.06 0.00 -0.13 0.09 -0.02 -0.02 -0.14 -0.00 -0.05 0.01 0.02 -0.05 0.05 0.05 0.06 -0.05 0.02 0.07 -0.02 0.04 -0.11 0.01 -0.04 -0.05 0.39 -0.45 0.09 -0.00 0.03 -0.01 0.10 0.06 -0.05 0.08 -0.08 0.01 -0.03 0.02 -0.10 -0.15 0.02 0.04 -0.04 0.03 0.11 0.04 -0.12 0.04 -0.00 0.01 0.05 -0.01 0.01 0.03 -0.20 -0.01 0.02 -0.25 -0.02 0.06 -0.01 -0.02 0.06 -0.07 0.10 0.09 -0.01 0.10 0.24 -0.14 0.08 0.29 -0.06 0.07 -0.12 0.01 -0.06 -0.01 -0.02 -0.03 0.07 0.02 0.09 -0.00 0.01 -0.03 0.05 0.01 -0.01 -0.01 -0.07 -0.03 -0.01 -0.04 -0.06 0.03 -0.15 0.01 -0.10 0.02 0.09 -0.03 -0.04 0.04 0.10 0.01 0.12 -0.06 0.08 -0.02 -0.03 -0.01 0.06 -0.07 0.21 -0.07 -0.03 -0.16 -0.13 0.02 0.03 0.01 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.05 -0.04 -0.06 0.02 0.02 0.01 -0.01 0.01 0.05 0.09 0.03 0.05 0.01 -0.02 -0.00 0.02 0.09 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.29 0.22 -0.17 0.17 0.01 0.14 0.04 0.10 0.13 -0.12 0.53 -0.27 0.10 0.06 0.02 -0.02 -0.06 0.01 0.07 0.01 0.02 0.07 -0.03 -0.08 -0.03 -0.08 0.12 0.06 -0.05 -0.04 -0.04 0.08 -0.01 -0.00 0.24 -0.01 -0.05 0.01 -0.02 0.01 0.01 -0.03 -0.01 -0.01 -0.03 -0.03 0.03 -0.01 -0.05 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.00 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.02 -0.08 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 0.01 0.07 -0.04 -0.00 -0.08 0.02 -0.03 -0.14 -0.01 -0.02 -0.01 -0.05 -0.27 -0.16 0.14 0.13 -0.24 -0.15 -0.14 0.26 0.06 0.29 0.17 -0.04 0.04 0.13 -0.01 0.04 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.07 0.03 -0.01 -0.13 0.04 0.01 -0.03 0.04 0.04 -0.18 -0.25 0.11 -0.03 -0.28 -0.08 0.02 0.32 -0.00 0.19 0.28 0.05 -0.09 -0.24 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.04 -0.11 0.05 -0.23 0.00 0.03 0.02 0.01 -0.01 0.01 0.11 0.03 0.17 -0.00 -0.01 -0.01 0.01 -0.02 0.00 0.02 0.01 0.00 0.01 -0.04 0.00 0.02 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.03 0.08 -0.09 -0.09 0.03 -0.13 -0.05 0.05 -0.11 0.16 -0.07 0.31 0.03 0.03 -0.03 -0.01 -0.13 0.05 0.01 -0.06 -0.04 0.03 0.04 -0.00 -0.04 -0.04 0.02 -0.00 0.08 0.06 -0.01 -0.04 0.04 0.06 -0.18 0.23 0.01 -0.01 -0.01 0.03 -0.00 -0.01 -0.02 -0.06 0.02 -0.03 -0.02 -0.01 -0.00 0.01 -0.00 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.02 -0.03 -0.01 0.01 0.01 -0.17 -0.55 -0.12 0.00 0.32 -0.15 -0.11 -0.14 -0.17 -0.03 -0.06 -0.04 -0.02 -0.00 -0.03 -0.06 0.04 0.02 -0.03 0.11 0.03 -0.00 -0.07 -0.05 -0.00 -0.07 -0.09 -0.08 0.02 0.05 -0.02 -0.05 0.06 -0.06 -0.03 -0.02 0.01 0.02 0.02 0.01 0.01 0.02 0.06 0.06 0.00 0.02 0.01 -0.08 -0.00 0.02 -0.01 -0.23 0.15 0.28 0.07 -0.08 0.02 0.09 0.09 0.01 0.04 0.01 0.04 0.15 -0.14 -0.12 -0.03 -0.06 -0.01 0.02 0.01 -0.02 0.02 0.10 0.01 0.01 0.03 -0.01 0.00 0.01 0.02 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.01 0.02 -0.00 -0.01 -0.05 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.02 0.01 -0.00 -0.02 -0.00 -0.00 0.01 -0.01 -0.02 0.00 0.03 -0.05 0.01 -0.51 0.17 0.19 0.19 0.07 -0.04 0.23 0.36 -0.22 -0.09 -0.09 -0.02 -0.00 0.00 -0.01 -0.05 -0.04 -0.01 -0.03 0.03 0.05 0.07 0.09 -0.14 -0.03 0.05 0.01 0.01 -0.03 0.01 -0.01 -0.10 0.01 0.01 -0.03 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.07 0.04 0.03 -0.03 0.04 -0.04 -0.01 0.03 0.00 0.04 0.05 0.00 0.09 -0.09 -0.01 -0.04 0.01 0.01 0.02 -0.02 0.01 0.01 0.02 -0.01 0.01 -0.02 0.00 0.03 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 0.00 0.04 0.03 0.02 -0.01 -0.10 -0.11 0.01 -0.20 -0.09 0.02 0.05 0.10 -0.11 -0.22 0.05 0.05 0.20 0.01 -0.11 0.00 0.19 -0.01 -0.06 -0.17 -0.04 -0.00 0.24 0.07 -0.05 -0.14 0.08 0.25 -0.06 0.08 0.04 0.02 -0.08 0.01 -0.01 0.02 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.02 0.01 0.02 0.01 0.02 -0.03 -0.01 0.01 0.00 0.01 0.05 -0.05 0.07 0.30 -0.07 0.05 0.28 -0.08 0.00 0.13 0.05 0.09 0.14 -0.10 -0.07 -0.29 0.18 0.01 -0.24 0.06 0.08 0.22 -0.13 -0.02 0.07 0.03 0.01 0.01 0.01 0.01 -0.08 0.10 -0.11 -0.05 -0.03 0.04 -0.02 0.01 0.02 -0.03 0.00 0.02 0.01 0.06 -0.12 0.03 0.06 -0.03 -0.03 -0.07 0.06 -0.13 -0.14 0.12 -0.13 0.03 0.14 0.14 -0.01 -0.12 -0.04 -0.07 0.01 -0.04 -0.05 -0.04 -0.08 -0.02 0.03 -0.00 -0.03 0.06 0.22 0.02 -0.10 0.02 -0.04 -0.03 0.01 -0.02 0.08 -0.01 0.13 0.02 0.00 0.02 0.02 0.01 0.00 0.01 0.05 0.00 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.03 0.00 -0.02 0.01 -0.02 0.01 -0.04 -0.00 -0.01 -0.10 0.01 0.09 0.22 -0.17 -0.10 0.37 0.12 -0.09 -0.35 -0.10 0.01 -0.20 -0.15 -0.07 0.05 0.13 -0.00 -0.13 -0.03 -0.04 -0.10 0.05 0.13 0.08 0.14 -0.26 -0.07 0.08 0.02 -0.01 0.06 -0.00 -0.00 0.11 0.00 -0.02 0.01 -0.00 0.04 -0.01 -0.01 0.01 -0.03 0.01 0.13 -0.01 0.02 0.10 -0.05 0.03 0.01 -0.01 0.04 0.01 -0.01 -0.00 -0.01 0.02 -0.02 -0.01 0.03 -0.03 0.04 0.02 0.00 0.03 -0.03 0.06 0.01 0.01 0.02 0.00 0.01 0.01 0.02 -0.04 0.01 -0.07 0.06 -0.08 0.00 0.02 0.03 -0.03 0.04 -0.01 -0.03 -0.05 0.02 0.02 -0.02 0.03 0.02 0.01 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.07 -0.01 -0.04 0.11 -0.17 -0.03 0.04 -0.06 0.09 0.00 0.22 0.02 -0.02 0.04 0.11 -0.07 0.05 -0.01 -0.07 0.01 -0.11 0.06 -0.04 -0.11 0.01 -0.07 0.15 -0.04 0.05 0.13 -0.10 0.02 -0.10 0.06 -0.04 0.04 -0.19 0.22 -0.02 0.02 0.02 -0.09 -0.04 0.05 0.04 -0.02 0.03 0.05 0.03 0.02 -0.02 -0.04 -0.00 0.03 0.00 0.01 0.03 -0.01 -0.04 -0.02 -0.04 0.07 0.02 -0.02 -0.01 -0.03 -0.11 -0.01 -0.01 -0.02 -0.01 -0.02 -0.07 -0.01 -0.35 0.18 -0.15 -0.37 0.12 -0.16 0.04 -0.00 0.01 -0.00 -0.09 0.01 -0.40 0.20 -0.10 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.01 -0.02 0.02 0.01 0.00 0.01 -0.01 0.04 0.01 0.02 0.01 0.00 0.01 0.01 0.01 -0.02 0.01 -0.03 0.03 -0.06 -0.00 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.02 0.02 0.01 0.00 -0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.04 -0.01 -0.02 0.07 -0.11 -0.02 0.02 -0.04 0.07 -0.01 0.14 0.01 -0.01 0.03 -0.09 0.01 -0.02 -0.01 -0.04 0.00 0.03 -0.00 0.03 0.03 -0.04 -0.01 -0.09 0.05 -0.02 -0.09 0.00 -0.06 0.04 0.01 0.00 0.03 -0.09 0.11 -0.01 0.01 0.01 -0.04 -0.02 0.03 0.01 -0.02 0.02 0.02 0.01 0.01 -0.01 -0.02 -0.00 0.01 0.00 0.01 0.02 -0.01 -0.02 -0.01 -0.02 0.03 0.01 -0.01 -0.00 -0.01 -0.08 -0.01 -0.00 -0.02 -0.01 -0.01 -0.02 -0.01 0.42 -0.14 0.14 0.42 -0.17 0.13 0.24 -0.12 0.09 0.22 -0.16 0.08 0.46 -0.15 0.18 0.00 0.00 0.00 -0.01 0.09 -0.07 -0.04 0.04 -0.03 0.05 0.03 -0.01 -0.01 0.07 -0.01 -0.10 -0.12 0.03 0.06 0.02 0.05 -0.03 0.05 -0.05 0.04 -0.18 -0.06 -0.04 -0.05 0.07 -0.03 0.04 -0.01 0.03 -0.06 0.10 -0.00 -0.12 0.05 0.09 0.03 -0.09 -0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.04 -0.12 -0.03 -0.03 -0.02 0.13 -0.10 -0.08 -0.11 0.10 -0.10 0.01 -0.04 0.03 0.09 0.09 0.05 0.00 0.04 0.23 0.01 -0.01 0.02 -0.12 -0.04 0.09 0.07 0.05 -0.00 -0.11 0.01 0.09 0.10 -0.10 -0.08 0.01 0.05 0.08 -0.09 -0.10 -0.04 0.06 -0.01 -0.02 0.15 -0.00 -0.16 0.08 0.04 0.02 0.02 -0.04 -0.08 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.07 -0.01 -0.03 0.06 0.03 -0.02 -0.02 -0.00 0.12 -0.03 0.06 0.32 -0.05 0.04 0.29 -0.05 0.10 -0.10 -0.02 0.03 -0.03 0.08 0.32 0.05 0.02 0.29 0.10 0.07 0.11 -0.17 0.07 -0.01 0.04 0.01 0.02 0.18 -0.14 -0.08 0.02 -0.11 0.13 0.00 0.00 0.06 0.01 -0.00 0.09 0.05 -0.04 0.10 -0.04 0.08 -0.12 0.01 -0.03 0.02 0.05 0.03 -0.03 -0.15 0.08 0.03 -0.03 0.01 0.03 -0.05 0.25 -0.10 -0.16 0.08 0.05 0.06 -0.16 -0.02 -0.04 -0.00 0.05 0.01 -0.08 -0.12 -0.00 0.03 -0.09 0.01 -0.00 0.05 0.03 0.14 -0.06 0.05 -0.08 0.02 -0.01 -0.07 -0.08 -0.01 -0.01 -0.01 -0.07 -0.02 0.02 -0.02 0.08 0.04 -0.05 -0.02 -0.03 -0.01 0.07 -0.01 -0.04 -0.06 0.08 0.03 0.00 -0.09 -0.02 0.00 -0.08 -0.16 0.07 0.11 0.01 0.28 -0.16 -0.25 0.15 -0.10 -0.08 -0.00 -0.00 0.02 0.00 -0.05 -0.00 -0.00 0.03 -0.00 -0.07 0.04 0.01 -0.08 0.06 0.01 -0.11 0.02 0.06 0.03 -0.03 -0.13 0.04 -0.02 -0.13 0.05 -0.09 0.06 0.01 -0.05 0.04 -0.05 -0.30 -0.00 -0.04 -0.26 0.00 -0.08 -0.15 0.12 -0.09 0.02 -0.00 0.01 -0.01 0.07 -0.04 0.04 0.01 0.24 -0.21 0.09 -0.10 0.03 -0.00 -0.00 0.04 0.02 -0.02 0.02 0.04 0.09 -0.07 0.02 -0.00 0.01 0.02 0.01 -0.00 -0.09 0.04 -0.15 0.14 -0.06 0.20 -0.04 -0.12 -0.05 -0.05 0.01 0.06 0.00 -0.08 -0.02 0.04 -0.00 -0.08 -0.00 0.11 0.21 -0.27 -0.21 -0.05 0.01 -0.01 0.02 0.01 0.06 -0.02 0.02 -0.02 0.01 -0.01 -0.03 -0.04 0.00 -0.01 -0.00 -0.03 -0.01 0.01 -0.01 0.03 0.02 -0.02 -0.01 -0.01 -0.00 0.03 -0.00 -0.02 -0.02 0.04 0.01 0.00 -0.08 0.01 0.01 0.01 -0.08 0.05 0.17 0.08 -0.00 -0.12 -0.03 0.01 0.31 0.19 0.06 -0.12 -0.29 -0.05 0.10 -0.10 0.01 0.06 -0.01 -0.03 -0.07 -0.07 0.28 -0.03 -0.05 0.17 0.01 0.03 0.01 -0.01 -0.05 0.02 -0.01 -0.06 0.02 -0.04 0.03 0.00 -0.03 0.02 -0.02 -0.15 0.01 -0.03 -0.14 0.01 -0.04 -0.09 0.06 -0.04 -0.00 0.00 -0.01 0.03 0.02 -0.03 0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.01 0.05 -0.07 0.06 0.01 -0.03 0.02 -0.05 -0.00 -0.03 -0.02 -0.06 -0.06 0.10 0.04 -0.01 -0.01 0.06 -0.01 0.00 -0.00 0.02 -0.01 0.01 -0.02 -0.01 -0.03 -0.05 0.05 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.14 0.24 -0.05 0.08 -0.09 -0.05 0.08 0.03 0.08 -0.01 -0.01 0.14 -0.08 0.06 0.00 -0.09 0.00 -0.08 0.02 -0.00 -0.06 -0.00 -0.06 -0.01 0.00 0.04 -0.01 -0.04 -0.04 -0.07 0.07 -0.03 -0.00 0.07 -0.17 -0.02 0.01 0.06 0.06 0.02 0.02 0.07 -0.02 -0.05 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.06 -0.06 -0.00 -0.03 0.05 0.00 -0.09 -0.22 -0.00 0.08 -0.02 0.03 0.09 -0.04 -0.01 0.39 -0.21 0.17 0.37 -0.25 0.15 0.39 -0.12 0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.04 -0.04 0.02 0.03 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.03 -0.02 0.01 -0.06 -0.01 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.10 0.18 -0.09 0.02 -0.19 0.10 0.00 0.20 0.04 -0.01 0.05 -0.17 0.07 -0.06 0.01 -0.03 0.02 0.06 -0.02 0.02 0.05 -0.04 0.01 0.01 0.01 0.00 0.00 -0.04 -0.02 0.10 -0.03 0.03 0.03 0.08 -0.11 -0.01 0.02 0.02 -0.00 -0.00 -0.00 0.05 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.13 -0.03 0.01 0.10 -0.04 -0.03 -0.05 -0.04 -0.06 0.03 -0.02 -0.03 -0.01 -0.03 -0.43 0.18 -0.16 -0.43 0.12 -0.15 -0.43 0.20 -0.12 0.00 0.01 0.03 -0.12 -0.05 0.10 -0.04 0.05 -0.06 0.06 0.03 0.04 -0.08 -0.10 -0.08 0.01 0.02 -0.00 -0.01 0.21 0.04 -0.02 0.21 0.03 -0.06 0.08 0.04 -0.00 -0.03 -0.26 0.02 0.00 0.01 -0.01 0.04 0.02 0.05 0.05 0.15 0.30 -0.23 -0.12 -0.03 -0.03 -0.00 0.01 0.00 -0.00 -0.06 -0.16 -0.00 0.09 -0.13 0.04 0.02 0.00 -0.04 -0.05 0.04 0.03 0.04 0.00 -0.02 0.03 -0.02 0.02 0.00 -0.06 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 -0.26 0.29 -0.06 -0.03 -0.15 -0.31 -0.18 -0.04 0.01 -0.30 0.06 0.21 -0.04 -0.04 -0.00 -0.02 -0.02 -0.01 -0.06 -0.05 -0.02 -0.02 0.01 0.03 0.02 0.02 -0.04 -0.00 0.02 -0.03 -0.02 -0.03 -0.00 -0.02 -0.02 0.01 -0.04 -0.13 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.07 -0.03 0.03 0.06 -0.05 0.03 0.08 -0.02 0.04 -0.00 0.02 0.01 0.08 0.16 -0.11 0.05 -0.05 0.05 -0.05 -0.03 -0.06 -0.17 -0.15 -0.05 -0.11 0.01 0.06 -0.09 -0.09 0.08 0.24 0.19 0.06 -0.07 0.10 0.04 -0.11 -0.23 0.10 -0.03 -0.01 -0.02 -0.03 -0.09 0.02 0.01 0.02 0.12 -0.15 0.05 -0.14 0.04 0.04 -0.00 -0.01 0.00 -0.01 0.07 0.19 -0.00 0.33 -0.07 -0.12 0.11 -0.07 -0.11 -0.04 -0.04 0.04 -0.00 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.05 0.01 0.01 0.00 -0.03 -0.00 0.02 0.01 0.02 0.01 -0.04 -0.00 0.03 0.03 -0.01 -0.02 0.01 0.12 0.19 0.08 -0.28 -0.28 0.04 0.09 -0.09 -0.01 -0.20 0.02 0.17 0.01 0.02 0.01 0.02 0.04 0.03 0.07 0.09 0.03 0.04 -0.00 -0.06 -0.01 -0.03 0.06 0.02 -0.03 0.02 0.00 -0.12 -0.01 0.01 -0.08 -0.01 0.01 -0.00 -0.02 -0.02 0.01 -0.03 0.01 0.00 0.02 0.03 0.06 -0.03 0.05 0.04 0.01 0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.03 -0.02 0.07 -0.03 0.02 -0.06 0.02 -0.02 0.06 -0.03 0.02 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.46 -0.19 0.16 -0.44 0.17 -0.16 0.40 -0.17 0.14 -0.43 0.17 -0.15 -0.02 0.01 -0.01 -0.00 -0.01 -0.00 -0.03 0.03 0.00 0.03 -0.06 0.01 -0.02 -0.05 -0.03 0.03 0.03 -0.00 0.03 0.00 -0.02 -0.09 0.10 0.03 -0.06 -0.00 -0.04 0.01 -0.03 -0.01 0.15 0.07 0.04 -0.09 0.01 -0.06 -0.06 -0.24 -0.11 0.05 -0.08 0.15 0.08 -0.08 -0.10 0.06 0.08 -0.01 -0.05 0.01 0.01 0.02 0.27 0.06 -0.08 -0.01 0.04 -0.03 0.02 0.03 0.00 0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.09 0.01 -0.05 0.36 0.02 0.10 -0.13 -0.45 -0.27 0.09 -0.15 0.19 0.09 0.08 0.04 -0.02 -0.02 0.03 0.17 0.17 0.07 0.11 0.02 -0.15 -0.04 -0.07 0.20 0.03 -0.07 0.10 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.08 0.05 -0.02 -0.04 0.05 -0.01 0.00 -0.12 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.13 0.09 -0.17 -0.07 0.05 0.06 0.12 -0.21 0.28 -0.01 0.05 -0.09 0.03 0.02 0.09 -0.03 0.02 0.02 0.01 0.06 -0.09 0.04 0.13 -0.04 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.31 0.12 -0.24 0.11 -0.32 0.19 -0.06 0.02 -0.06 0.21 0.15 0.03 -0.05 -0.16 -0.06 -0.01 -0.13 -0.02 0.20 -0.03 -0.32 -0.04 -0.12 0.24 0.17 -0.06 -0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.17 -0.29 0.07 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.13 0.31 -0.03 0.01 0.02 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.07 0.01 -0.06 0.01 -0.00 -0.01 0.01 0.04 -0.02 0.08 0.01 -0.04 -0.05 0.01 0.02 -0.04 0.01 -0.01 -0.02 -0.02 0.06 0.01 -0.04 -0.03 0.06 -0.00 0.01 0.01 0.02 -0.03 0.04 0.03 0.02 0.00 -0.01 -0.01 -0.00 -0.03 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.12 0.34 0.03 -0.11 0.30 0.12 -0.17 -0.41 0.06 0.22 -0.09 0.11 0.25 -0.10 0.09 -0.12 -0.05 0.02 -0.10 -0.02 -0.04 -0.26 0.12 -0.12 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.06 -0.00 0.08 -0.05 0.03 -0.09 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.06 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.10 0.05 0.03 0.05 0.04 0.20 -0.18 0.06 0.05 0.01 -0.05 0.10 -0.06 -0.04 -0.06 -0.07 -0.09 0.07 0.10 0.08 -0.13 0.10 -0.04 -0.08 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 0.15 0.06 0.05 -0.35 -0.03 0.04 0.04 -0.12 0.14 -0.03 0.03 -0.11 0.14 0.14 -0.07 -0.38 -0.36 -0.16 0.01 -0.06 -0.10 -0.03 -0.05 -0.04 0.19 0.04 -0.43 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.04 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.03 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 0.05 -0.04 0.03 -0.01 0.00 0.00 -0.09 0.04 -0.04 -0.08 0.04 -0.03 0.02 -0.00 -0.01 0.01 0.01 0.01 0.08 -0.04 0.03 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.04 -0.00 0.01 -0.04 -0.02 0.02 0.06 -0.01 0.51 -0.20 0.16 0.49 -0.17 0.18 -0.08 0.06 -0.04 -0.02 0.03 -0.01 -0.49 0.19 -0.17 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 0.04 -0.02 0.02 -0.07 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.05 -0.04 0.06 -0.02 -0.11 -0.09 0.03 0.12 0.02 0.00 0.04 -0.00 -0.01 -0.02 0.04 -0.03 -0.10 -0.01 -0.01 0.11 0.05 0.01 -0.04 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.02 -0.03 0.03 -0.06 -0.22 0.12 0.25 0.04 -0.03 0.05 -0.35 -0.35 0.10 -0.16 -0.02 0.15 0.28 0.45 0.18 -0.16 -0.15 0.21 -0.15 -0.10 0.12 0.02 -0.00 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.02 0.00 0.03 -0.01 0.02 -0.04 0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.03 -0.06 -0.12 -0.05 -0.07 0.05 0.08 0.02 0.02 0.02 0.01 -0.01 -0.01 0.11 0.06 0.06 -0.06 -0.08 -0.06 0.04 -0.02 -0.03 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.02 -0.05 -0.02 -0.05 -0.14 0.12 0.17 0.06 0.02 0.01 -0.00 0.09 -0.10 0.27 0.34 -0.00 -0.11 -0.00 -0.07 0.22 0.24 -0.22 0.26 0.17 -0.16 -0.17 -0.06 0.57 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.00 -0.03 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.03 0.03 -0.01 0.01 -0.01 -0.06 -0.00 0.09 0.04 -0.04 0.08 0.03 0.06 0.21 0.05 -0.01 -0.02 -0.03 0.06 0.03 0.05 -0.10 -0.17 -0.04 -0.04 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.01 -0.01 -0.02 -0.00 0.05 -0.00 -0.02 0.03 -0.09 -0.02 -0.05 -0.07 0.02 0.03 -0.02 -0.02 -0.03 -0.05 0.01 0.02 0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.01 0.01 0.02 0.01 -0.05 0.01 0.04 0.04 -0.01 -0.01 -0.00 0.07 0.09 0.04 0.35 0.43 0.20 0.11 0.10 0.10 -0.40 -0.41 0.17 0.04 0.02 0.02 -0.02 -0.04 -0.00 0.06 0.03 0.02 0.03 0.05 -0.01 0.06 0.05 -0.04 -0.06 -0.01 0.15 -0.01 0.06 0.00 -0.01 0.06 0.01 -0.02 -0.06 0.01 -0.02 0.02 -0.03 -0.00 0.03 0.02 0.05 0.04 -0.04 -0.00 0.08 0.01 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.03 0.02 -0.08 0.03 -0.02 -0.08 0.04 -0.03 0.08 -0.03 0.03 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.40 0.16 -0.14 0.42 -0.15 0.16 0.48 -0.18 0.17 -0.43 0.18 -0.15 -0.04 0.02 -0.01 0.00 0.01 0.00 -0.03 -0.01 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.03 0.00 0.03 0.03 0.11 0.02 -0.06 0.06 0.06 0.00 -0.04 -0.01 0.02 -0.06 0.18 0.04 -0.04 -0.17 0.07 -0.00 -0.00 0.01 -0.13 -0.04 -0.03 0.01 0.05 -0.11 0.14 0.07 0.11 0.03 -0.03 0.00 -0.00 0.03 -0.01 0.03 0.02 -0.01 -0.05 0.03 -0.00 -0.04 -0.18 0.00 -0.09 -0.14 0.05 0.04 -0.07 -0.03 -0.09 -0.12 0.01 0.06 0.05 -0.02 0.01 -0.00 -0.01 0.00 0.01 0.03 0.06 0.02 -0.11 0.02 0.10 0.09 -0.02 0.00 -0.01 -0.03 -0.03 0.04 0.01 -0.20 0.09 -0.37 -0.21 -0.09 0.10 0.25 -0.26 -0.17 -0.11 -0.04 0.08 0.18 0.05 -0.06 0.08 -0.00 0.04 -0.03 -0.07 -0.06 -0.06 0.10 0.06 -0.02 -0.07 -0.04 0.21 0.01 -0.02 0.21 0.04 -0.04 -0.11 0.01 -0.01 0.02 -0.04 -0.05 0.05 0.03 -0.00 0.08 -0.14 -0.01 0.16 0.04 0.10 -0.04 0.02 -0.00 0.00 0.01 0.04 0.03 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.03 0.02 0.07 0.04 0.07 0.00 -0.04 -0.08 -0.07 0.05 0.01 -0.11 -0.08 -0.02 0.11 0.02 0.02 0.07 -0.14 0.01 0.01 -0.00 0.10 0.03 0.01 0.08 0.06 0.18 -0.15 -0.08 -0.13 -0.04 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.01 0.01 -0.03 0.03 0.02 -0.03 -0.09 -0.00 -0.05 -0.09 0.02 0.01 -0.04 -0.01 -0.06 -0.07 0.01 0.03 0.03 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.03 0.05 0.01 -0.07 0.02 0.06 0.07 -0.02 0.02 -0.02 -0.05 -0.12 -0.07 -0.30 -0.11 -0.30 0.35 0.20 0.07 0.34 0.03 0.14 0.17 0.12 0.03 -0.07 -0.16 -0.05 0.02 -0.11 -0.01 -0.06 0.01 0.09 0.04 0.05 -0.10 -0.05 0.03 0.01 -0.02 0.08 -0.00 -0.00 0.12 0.01 -0.01 -0.02 -0.01 0.05 -0.02 -0.01 0.01 0.01 0.05 -0.11 0.08 -0.13 -0.11 0.14 -0.00 0.19 -0.06 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 0.01 0.01 -0.01 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.06 -0.03 0.04 0.07 -0.04 0.02 -0.09 0.03 -0.03 0.01 0.01 0.00 0.03 0.01 0.03 -0.02 -0.01 -0.00 -0.03 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.02 -0.00 0.00 0.01 -0.00 0.20 -0.08 0.07 0.25 -0.09 0.08 -0.42 0.17 -0.13 -0.46 0.18 -0.17 0.51 -0.22 0.19 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.04 -0.04 -0.02 0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 0.03 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 0.01 0.01 0.02 -0.00 -0.04 0.02 0.03 -0.02 -0.26 -0.27 -0.14 -0.05 0.35 -0.02 -0.01 0.06 -0.00 -0.04 -0.05 0.15 0.31 -0.08 0.01 0.01 0.01 0.02 0.02 0.02 -0.02 -0.01 -0.00 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.05 -0.14 -0.01 0.05 -0.10 -0.06 0.08 0.24 -0.04 0.05 -0.24 -0.31 -0.16 0.01 0.36 -0.03 0.03 0.05 0.04 -0.02 -0.06 0.17 0.32 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.11 -0.15 -0.07 0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 0.11 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.03 0.01 -0.06 -0.01 0.02 0.01 0.02 -0.01 -0.12 0.07 0.08 0.00 0.03 0.04 0.02 0.01 -0.04 -0.01 -0.00 0.02 -0.00 -0.02 -0.02 -0.02 -0.04 0.01 0.02 0.02 -0.00 0.01 0.02 0.01 -0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.14 -0.42 -0.02 0.15 -0.24 -0.19 0.23 0.72 -0.12 -0.01 0.04 0.04 0.00 0.03 -0.05 -0.01 -0.00 0.02 0.01 -0.03 -0.01 -0.03 -0.04 0.02 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.01 0.01 -0.00 0.05 0.02 -0.04 -0.00 -0.00 0.01 -0.02 -0.01 -0.02 0.05 -0.08 0.01 -0.09 0.08 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.03 0.22 0.05 -0.07 -0.00 -0.02 0.03 -0.33 -0.22 -0.10 0.18 0.34 0.07 -0.16 0.10 -0.03 0.24 -0.03 -0.38 -0.12 -0.17 0.50 0.17 -0.14 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.02 -0.06 0.00 -0.02 -0.02 0.01 0.01 -0.03 -0.01 0.00 0.01 -0.00 0.03 0.02 -0.01 0.04 0.02 -0.07 0.01 0.06 0.05 -0.04 0.04 0.16 0.02 -0.07 -0.16 -0.06 -0.12 0.03 0.01 -0.00 0.01 -0.03 -0.00 -0.01 0.01 0.01 0.00 0.03 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.10 0.00 -0.02 0.09 0.03 -0.02 -0.07 0.01 0.18 0.23 -0.30 0.08 0.39 0.14 0.07 0.39 0.28 0.23 0.15 -0.41 -0.07 -0.14 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.00 0.03 -0.00 0.00 -0.00 -0.07 0.01 -0.13 0.00 0.00 0.00 0.08 -0.02 0.14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.30 -0.52 -0.10 0.12 0.64 -0.20 -0.16 -0.06 -0.30 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.07 0.03 -0.07 -0.01 0.04 0.00 0.03 -0.02 -0.05 -0.10 -0.06 -0.01 0.01 0.01 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.01 0.01 0.02 -0.10 0.04 0.02 0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.08 0.01 0.02 0.13 0.08 -0.07 0.02 -0.08 -0.00 0.05 0.08 -0.02 -0.04 -0.10 -0.02 -0.06 -0.05 0.03 0.03 0.07 0.00 -0.04 -0.05 0.06 -0.01 -0.00 0.04 0.02 0.08 0.03 0.00 -0.05 -0.05 -0.25 -0.12 -0.05 0.17 -0.10 0.05 -0.05 -0.05 -0.01 -0.13 0.02 0.05 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.02 0.05 -0.24 -0.01 0.04 -0.20 -0.06 0.03 0.11 -0.02 0.22 0.33 -0.27 -0.10 -0.20 0.02 -0.03 -0.06 0.02 0.17 0.27 -0.16 0.07 -0.16 -0.38 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.02 -0.04 -0.00 0.02 0.00 0.02 -0.02 -0.03 -0.06 -0.04 0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 0.01 -0.06 0.03 0.02 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 0.01 0.01 0.08 0.02 -0.04 -0.01 -0.04 -0.02 0.03 0.04 -0.01 -0.04 -0.03 0.06 -0.03 -0.02 0.01 -0.03 -0.10 -0.03 0.05 0.07 -0.05 0.04 0.04 -0.07 -0.01 -0.05 -0.04 -0.02 0.01 0.08 -0.15 -0.08 -0.03 0.11 -0.06 0.03 -0.03 -0.03 -0.01 -0.08 0.01 0.03 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.11 -0.00 0.02 -0.11 -0.03 0.02 0.06 -0.01 -0.15 -0.28 0.15 0.16 0.51 0.07 0.12 0.31 -0.00 -0.09 -0.16 0.07 -0.10 0.15 0.48 -0.01 0.00 0.00 0.00 -0.04 0.03 -0.03 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.18 -0.14 0.02 0.01 0.00 -0.00 -0.00 0.00 0.16 -0.12 0.08 0.06 -0.03 0.02 0.10 0.07 0.12 -0.02 -0.04 0.04 -0.16 -0.03 -0.01 -0.02 0.02 -0.06 -0.07 -0.01 -0.03 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.13 0.02 -0.01 -0.37 -0.05 -0.09 -0.21 -0.37 -0.15 0.12 0.31 -0.22 0.03 -0.05 0.11 -0.17 -0.20 0.01 0.20 0.11 0.08 0.16 0.08 -0.21 0.09 0.03 0.10 -0.01 -0.09 0.23 -0.00 0.02 0.00 -0.00 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 0.02 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.06 0.01 -0.01 0.06 -0.11 0.13 -0.08 0.06 -0.01 0.01 0.04 -0.00 0.05 0.00 -0.00 -0.03 0.08 -0.09 -0.06 0.03 -0.06 0.01 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.29 -0.12 0.09 0.23 -0.08 -0.23 -0.02 -0.12 0.11 0.17 0.01 0.22 -0.29 -0.36 0.01 0.37 0.14 0.13 0.20 0.04 -0.32 0.05 -0.01 0.18 0.10 -0.11 0.09 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.05 0.04 0.02 0.03 -0.01 -0.04 0.04 -0.08 0.07 -0.11 -0.07 -0.04 -0.00 0.02 -0.05 -0.06 0.04 0.01 0.03 -0.04 0.08 0.01 0.05 -0.10 0.15 0.03 0.03 -0.02 -0.02 -0.00 -0.02 0.02 -0.00 -0.01 0.02 -0.00 0.01 0.01 0.08 0.02 -0.01 -0.05 -0.15 -0.01 -0.02 0.05 0.02 -0.01 -0.10 0.00 0.08 0.14 -0.03 0.03 0.05 -0.01 0.00 0.02 0.01 0.00 0.00 -0.01 -0.03 -0.03 0.04 -0.01 -0.05 -0.02 0.01 0.02 -0.01 -0.07 -0.12 -0.09 0.52 -0.07 0.24 -0.14 -0.04 0.08 -0.23 -0.26 0.32 -0.03 0.01 -0.05 0.06 0.05 -0.02 -0.09 -0.06 -0.03 -0.02 0.01 0.04 0.00 0.00 -0.00 -0.02 0.00 0.03 -0.01 0.14 0.00 -0.01 0.12 0.02 0.01 0.02 -0.00 -0.07 -0.09 0.13 -0.04 -0.22 -0.08 -0.07 -0.16 0.01 -0.08 -0.13 0.07 0.02 0.01 -0.04 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.03 0.02 -0.01 0.25 0.06 -0.10 -0.01 -0.02 -0.02 0.01 -0.02 0.00 0.01 0.01 0.01 -0.11 -0.01 0.05 -0.10 -0.01 0.04 0.00 0.05 0.01 -0.01 -0.00 0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.04 0.02 0.00 0.14 -0.18 0.01 -0.42 0.19 0.30 0.06 0.06 -0.06 0.18 0.18 -0.03 -0.02 -0.21 -0.17 -0.12 -0.37 -0.08 0.12 0.06 -0.14 0.05 -0.02 0.28 -0.01 -0.13 0.30 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.02 0.00 0.03 0.01 0.01 0.02 -0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.04 -0.01 0.02 0.03 -0.03 -0.01 0.02 0.06 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 0.09 -0.10 -0.05 -0.18 -0.06 -0.13 -0.43 -0.13 0.24 0.30 -0.33 -0.14 0.22 0.62 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.05 0.03 -0.04 0.04 0.03 0.05 -0.03 0.06 -0.07 -0.02 -0.01 -0.05 0.01 0.03 0.08 0.09 -0.04 0.01 -0.01 0.02 -0.07 -0.02 -0.05 -0.08 -0.13 0.03 0.03 0.03 0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.09 0.02 -0.01 0.07 -0.14 -0.05 -0.02 0.02 0.01 0.06 -0.06 -0.04 0.07 0.13 -0.03 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 -0.02 0.04 -0.01 -0.04 -0.02 0.01 0.01 -0.00 -0.19 -0.03 0.00 -0.32 -0.25 -0.26 0.08 0.10 0.00 -0.05 0.52 -0.40 0.03 0.02 0.02 -0.03 -0.04 -0.00 0.03 -0.00 0.01 0.01 0.00 -0.02 0.00 -0.00 0.01 0.01 -0.01 0.00 0.04 -0.02 0.00 0.03 -0.02 -0.04 0.03 0.10 -0.02 -0.07 -0.09 0.12 -0.04 -0.20 -0.07 -0.05 -0.12 0.01 -0.06 -0.10 0.04 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.07 -0.01 -0.08 0.01 0.03 0.01 0.00 -0.00 -0.00 -0.06 0.01 -0.04 -0.04 -0.02 -0.02 0.05 0.02 0.05 -0.00 -0.07 0.08 0.02 0.03 0.02 0.01 0.01 0.01 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.12 0.04 -0.00 0.63 -0.23 0.15 0.14 0.03 0.03 0.28 0.48 -0.34 0.01 0.02 -0.02 0.04 0.04 -0.00 -0.02 -0.00 -0.01 -0.04 -0.05 0.04 -0.05 -0.02 -0.01 0.02 0.02 -0.10 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 0.04 -0.02 -0.05 -0.02 0.02 0.05 0.01 0.02 0.03 -0.03 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.23 -0.31 0.33 -0.12 -0.46 -0.13 0.14 0.48 0.14 0.22 0.28 -0.30 0.01 -0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.03 -0.05 0.02 0.03 -0.04 0.01 -0.03 -0.15 0.04 0.07 -0.02 0.01 0.01 -0.05 -0.07 0.00 0.01 -0.03 -0.03 0.03 0.03 0.04 0.21 -0.03 -0.07 -0.05 -0.02 -0.02 -0.01 0.01 0.02 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.08 -0.06 -0.04 -0.01 -0.01 0.00 0.07 -0.01 -0.04 0.03 0.05 -0.01 -0.03 0.01 0.02 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.53 0.01 0.13 0.13 0.37 0.16 -0.04 -0.08 -0.03 0.48 -0.30 0.05 0.05 0.05 -0.01 0.03 -0.01 -0.04 -0.02 -0.06 -0.01 -0.00 -0.04 -0.01 -0.05 -0.03 0.05 0.03 -0.01 -0.04 0.05 -0.09 0.00 0.04 -0.07 -0.06 0.02 0.08 -0.01 -0.03 -0.04 0.05 -0.01 -0.07 -0.03 -0.02 -0.04 0.01 -0.03 -0.05 0.02 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.02 -0.00 0.01 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.04 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.05 0.00 -0.03 0.03 0.25 0.14 0.02 -0.04 -0.01 0.03 -0.02 0.01 0.01 0.00 -0.00 0.01 -0.09 -0.09 -0.03 -0.12 -0.06 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.01 0.02 0.17 0.08 0.06 0.01 -0.06 -0.02 0.13 0.05 -0.06 -0.30 -0.32 0.04 -0.15 0.02 0.17 0.02 0.23 0.03 0.08 0.30 -0.01 0.31 0.20 -0.25 -0.23 0.01 0.38 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.04 0.00 0.02 -0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.04 -0.02 0.07 0.06 -0.10 -0.11 0.02 0.08 -0.01 -0.01 0.03 0.02 0.01 0.02 -0.02 -0.01 0.04 -0.01 -0.02 0.03 -0.02 -0.02 -0.00 0.02 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.01 -0.02 -0.04 0.44 0.07 0.58 -0.32 -0.45 -0.11 0.16 -0.06 -0.01 0.05 -0.07 0.04 -0.05 -0.08 -0.10 -0.14 -0.04 -0.03 0.01 0.05 -0.00 0.00 -0.00 -0.04 -0.00 0.09 -0.02 0.02 -0.00 -0.01 0.01 0.02 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 0.04 0.01 -0.02 -0.02 -0.01 -0.00 0.00 -0.00 -0.07 -0.05 -0.00 -0.04 0.05 0.04 -0.01 -0.04 -0.01 -0.02 0.06 0.01 0.01 0.01 -0.00 0.01 -0.02 -0.01 0.02 -0.01 0.02 0.02 -0.00 0.04 -0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.04 0.02 0.02 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.15 -0.03 -0.01 0.02 0.77 0.14 -0.29 0.16 0.21 -0.16 0.31 -0.13 0.04 0.00 0.05 -0.03 -0.01 0.01 0.07 0.03 0.02 0.02 -0.01 -0.05 -0.01 -0.01 0.04 0.04 -0.02 -0.02 -0.04 0.03 -0.01 -0.03 0.03 0.04 -0.01 -0.05 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.08 0.04 0.04 -0.00 -0.00 0.03 0.03 0.01 0.01 0.01 0.01 -0.01 0.01 -0.04 -0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.09 0.06 0.04 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.13 -0.01 0.02 0.06 -0.05 -0.03 -0.03 0.02 0.01 0.14 -0.07 -0.08 -0.00 -0.00 0.01 -0.05 0.02 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.72 0.05 -0.06 -0.02 0.43 0.06 -0.00 0.05 0.04 0.33 -0.04 0.02 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.02 0.01 -0.01 0.00 0.14 -0.09 0.02 0.09 -0.08 -0.13 0.03 0.16 -0.03 0.01 0.02 -0.02 -0.00 -0.02 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.07 -0.03 -0.04 -0.02 0.01 -0.01 -0.03 0.01 0.03 -0.13 0.00 0.07 0.03 -0.02 0.00 0.01 -0.00 0.01 -0.02 -0.02 -0.00 -0.07 0.03 -0.01 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.05 -0.00 -0.00 0.11 -0.03 -0.06 0.05 -0.15 -0.04 -0.11 0.22 0.07 0.06 0.08 -0.09 0.03 -0.06 -0.03 0.01 0.02 0.00 0.01 0.04 0.02 -0.01 0.00 0.04 -0.01 -0.04 -0.00 0.00 -0.00 -0.01 0.39 0.04 -0.01 -0.07 0.06 -0.02 0.16 0.16 0.10 0.50 -0.20 0.03 0.01 0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 0.01 -0.14 -0.08 -0.06 -0.09 -0.09 0.16 -0.09 -0.29 0.06 -0.15 -0.17 0.21 -0.00 0.02 0.01 -0.07 -0.19 -0.01 -0.02 -0.04 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 -0.00 0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.12 0.05 -0.10 -0.00 -0.00 0.00 0.02 -0.00 -0.01 0.07 -0.05 0.05 0.02 -0.01 0.04 -0.04 -0.08 0.00 0.01 0.01 -0.03 0.07 0.02 0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.03 0.00 0.01 0.03 0.00 -0.00 -0.03 0.01 0.01 -0.01 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.13 -0.01 0.02 -0.19 0.03 -0.02 0.54 0.63 0.42 0.01 -0.05 0.01 0.02 -0.01 0.04 -0.03 -0.02 0.01 0.04 -0.01 0.01 0.00 0.01 -0.01 0.02 0.00 0.03 0.01 -0.02 0.02 0.01 0.03 0.01 0.01 0.03 -0.01 0.02 0.04 -0.01 0.03 0.03 -0.04 -0.00 -0.01 -0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.03 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.03 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.03 -0.04 -0.02 -0.02 -0.00 -0.01 -0.05 0.07 0.03 -0.06 0.10 0.26 0.02 -0.02 -0.01 0.05 0.03 -0.09 -0.01 -0.08 -0.06 -0.03 -0.13 -0.06 0.07 0.07 -0.11 -0.02 0.03 0.08 0.07 0.01 -0.00 -0.01 0.02 -0.01 -0.03 -0.04 -0.03 0.19 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.02 -0.02 -0.04 -0.02 0.07 -0.02 -0.08 0.02 0.22 0.25 -0.33 -0.11 -0.43 -0.16 0.12 0.36 0.09 -0.20 -0.27 0.25 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.02 -0.03 0.04 0.08 -0.00 0.03 -0.01 0.02 -0.08 0.01 0.01 0.01 -0.01 0.00 0.00 0.27 0.20 0.01 0.02 -0.01 -0.02 -0.02 0.00 0.01 -0.12 -0.04 -0.03 0.00 -0.02 0.01 -0.10 -0.11 -0.07 0.07 0.00 0.04 -0.23 -0.04 -0.05 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.10 -0.03 0.08 -0.07 -0.01 0.01 0.03 -0.02 -0.02 -0.00 -0.03 -0.00 0.02 0.03 -0.01 0.00 0.02 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.02 -0.01 -0.03 0.43 -0.02 0.17 0.36 0.40 0.23 -0.33 0.19 -0.00 0.03 0.01 0.02 0.01 0.03 0.00 0.03 0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.02 0.04 0.01 -0.01 0.01 0.02 -0.06 -0.01 0.02 -0.05 -0.01 -0.02 -0.04 0.01 -0.01 -0.00 0.00 -0.01 -0.05 -0.02 0.00 0.01 0.01 -0.02 -0.03 0.03 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.08 -0.11 0.09 0.05 0.15 0.03 0.03 0.07 0.01 -0.04 -0.05 0.04 0.03 -0.05 -0.14 0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.12 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 -0.01 0.00 0.27 0.33 -0.39 -0.14 -0.51 -0.17 0.07 0.22 0.05 -0.12 -0.15 0.14 -0.07 0.12 0.34 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.00 0.01 -0.00 0.01 -0.02 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.09 0.04 0.04 -0.05 0.00 0.03 0.04 -0.01 -0.02 0.00 -0.00 -0.03 -0.00 -0.01 -0.00 -0.02 -0.01 -0.02 -0.16 -0.00 -0.01 -0.02 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.01 0.02 0.17 0.01 -0.03 -0.06 0.02 0.02 -0.00 0.09 0.01 -0.05 -0.06 0.02 -0.02 -0.05 -0.01 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.03 -0.01 0.01 0.01 -0.01 -0.00 0.01 0.02 -0.00 0.01 0.01 -0.08 -0.01 0.05 0.07 0.08 0.00 -0.01 0.01 -0.01 0.84 -0.22 -0.06 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.06 0.14 0.02 -0.05 0.13 0.04 0.07 0.10 -0.03 -0.01 -0.02 0.02 0.05 0.17 0.06 -0.00 -0.03 -0.02 0.07 0.10 -0.08 0.02 -0.02 -0.07 0.00 -0.00 -0.00 0.00 -0.03 0.03 -0.27 0.01 -0.10 0.00 -0.08 0.29 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.11 0.10 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.02 -0.01 0.02 0.05 0.00 -0.16 -0.09 0.04 -0.01 0.01 0.01 -0.07 -0.01 -0.03 -0.03 -0.04 -0.01 0.01 -0.03 -0.03 0.41 0.09 -0.29 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.00 0.21 -0.05 0.07 0.48 0.23 0.11 0.11 -0.02 0.01 0.15 0.06 0.01 0.03 0.16 0.04 0.02 0.11 0.06 -0.09 0.10 0.13 0.06 -0.02 0.06 -0.07 0.02 0.11 -0.01 0.02 0.00 -0.01 0.02 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.02 0.06 -0.00 0.03 -0.07 -0.02 -0.01 -0.02 0.00 0.01 0.02 -0.00 -0.03 -0.13 0.01 0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.03 0.01 -0.02 -0.02 -0.02 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.02 0.09 0.54 0.22 -0.05 0.51 -0.18 0.29 0.45 -0.13 -0.01 -0.01 0.02 -0.02 -0.06 -0.02 -0.00 0.01 0.02 -0.04 -0.06 0.05 -0.01 0.01 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.08 -0.01 -0.03 -0.02 0.07 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.41 0.21 -0.03 0.22 0.43 -0.09 0.27 0.28 0.26 0.25 0.04 -0.21 0.07 0.18 -0.25 0.04 -0.03 -0.30 0.01 0.03 0.01 -0.00 0.03 -0.01 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.05 -0.05 -0.01 0.04 0.02 -0.10 -0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.04 -0.03 -0.00 -0.01 0.00 0.29 0.12 0.01 0.12 0.30 -0.03 0.17 0.19 0.16 -0.37 -0.00 0.34 -0.05 -0.26 0.41 -0.07 0.03 0.44 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.00 0.04 -0.05 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.00 0.00 0.14 -0.24 -0.09 -0.04 0.28 0.04 -0.05 0.16 0.05 -0.02 -0.06 0.04 0.01 -0.12 -0.01 -0.04 -0.06 0.03 0.00 -0.04 -0.05 0.04 0.06 -0.03 -0.04 -0.04 0.07 0.00 0.02 0.02 0.14 0.01 -0.03 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.19 0.05 0.02 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.22 0.25 0.06 -0.18 0.21 0.14 0.23 0.26 -0.08 0.11 0.10 -0.15 0.08 0.20 0.02 0.01 -0.05 -0.08 0.20 0.26 -0.26 0.06 -0.06 -0.25 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.03 -0.03 0.01 -0.03 0.00 0.01 -0.01 0.07 -0.01 -0.00 0.01 0.02 -0.05 -0.02 -0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.00 0.00 0.01 -0.06 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.67 -0.13 0.10 0.12 0.32 -0.36 -0.01 -0.27 0.41 0.00 -0.01 -0.01 -0.00 -0.03 -0.02 -0.02 -0.08 -0.03 0.03 0.02 -0.05 0.02 -0.03 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.09 -0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 -0.05 -0.02 0.13 0.11 -0.05 -0.02 -0.02 -0.00 0.01 -0.06 -0.10 -0.01 0.01 -0.02 -0.01 0.05 0.07 -0.05 -0.09 0.04 -0.05 -0.13 -0.01 0.04 0.11 0.00 0.03 -0.01 -0.08 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.22 -0.14 -0.02 -0.05 0.19 -0.01 0.08 -0.07 0.29 0.03 0.10 0.04 0.04 0.27 0.15 0.13 0.46 0.18 -0.09 -0.05 0.19 -0.09 0.19 0.45 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.04 -0.01 0.02 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.00 -0.00 0.00 0.37 -0.02 0.36 -0.31 0.26 0.51 -0.35 -0.03 -0.20 -0.04 -0.26 -0.06 -0.04 0.06 -0.14 0.13 -0.11 0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.03 -0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.02 -0.00 0.01 0.01 0.00 0.01 -0.05 0.00 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.35 -0.16 -0.37 0.27 0.43 0.37 0.17 0.51 -0.01 -0.02 0.00 -0.01 -0.05 -0.02 -0.02 -0.06 -0.02 0.00 -0.00 -0.02 0.01 -0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 0.02 -0.04 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.20 -0.38 -0.07 -0.23 -0.00 -0.20 0.35 0.04 -0.22 -0.16 0.14 0.38 0.25 0.02 0.41 -0.35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.04 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.00 0.11 -0.03 0.16 -0.09 0.09 0.16 -0.11 -0.08 -0.09 -0.02 0.58 0.23 0.38 0.04 0.40 -0.01 0.02 -0.44 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.18 0.03 0.10 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.03 0.05 -0.01 0.26 0.00 -0.16 -0.05 -0.16 0.01 -0.04 0.05 0.11 0.01 0.07 -0.00 -0.06 -0.11 0.04 0.03 -0.00 -0.08 0.04 0.03 -0.08 -0.06 -0.10 0.06 -0.00 0.07 0.09 0.11 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.01 0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.15 -0.01 0.00 0.09 0.01 -0.10 -0.10 -0.13 0.04 0.20 0.23 -0.33 0.04 0.08 -0.09 0.04 0.01 -0.10 0.23 0.26 -0.34 0.11 -0.09 -0.42 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 0.01 0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.16 0.25 -0.34 -0.20 -0.21 0.17 -0.35 0.43 -0.02 0.18 0.18 -0.10 -0.26 -0.20 0.04 -0.32 0.28 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.22 -0.05 -0.00 0.02 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.10 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.17 0.05 -0.01 -0.02 0.01 0.01 -0.02 0.02 0.01 -0.04 -0.01 0.02 -0.01 -0.02 -0.00 0.00 0.01 0.00 0.01 0.01 -0.02 -0.00 0.01 0.01 0.00 0.02 0.01 0.01 0.01 -0.02 -0.01 -0.02 -0.00 0.86 0.01 -0.10 0.01 0.00 0.01 0.01 0.00 -0.00 -0.30 0.07 0.07 0.01 0.00 0.01 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.03 0.01 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.08 0.03 0.02 0.05 0.01 -0.08 -0.06 -0.08 0.00 -0.03 -0.05 0.04 -0.02 -0.04 0.00 -0.02 -0.06 -0.01 -0.04 -0.05 0.05 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 0.07 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 0.00 -0.04 0.04 0.02 -0.13 -0.13 0.06 0.03 0.04 -0.01 0.09 0.17 -0.04 -0.00 -0.02 0.00 -0.03 -0.01 0.09 -0.01 -0.08 -0.08 -0.04 -0.15 -0.06 -0.08 -0.08 0.13 0.05 0.09 -0.04 0.10 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.00 -0.02 -0.01 0.03 0.03 0.04 -0.01 0.19 0.29 -0.20 0.15 0.39 0.06 0.14 0.45 0.11 0.22 0.30 -0.26 0.05 0.13 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.04 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.03 -0.04 -0.24 -0.09 0.11 0.09 0.01 -0.03 0.21 0.21 -0.09 0.03 -0.08 -0.19 -0.03 -0.07 0.01 -0.07 -0.03 0.15 0.01 0.13 0.11 0.01 -0.10 -0.15 0.05 -0.02 -0.17 -0.06 0.10 0.29 0.08 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.17 -0.07 -0.02 -0.09 -0.07 0.11 0.12 0.20 -0.05 0.12 0.21 -0.10 -0.11 -0.24 0.00 0.09 0.14 -0.09 -0.06 -0.18 -0.02 0.09 -0.14 -0.42 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.02 0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.08 -0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.05 0.06 0.31 0.10 -0.14 -0.17 0.03 0.11 -0.26 -0.23 0.12 0.07 -0.07 -0.22 0.03 0.08 -0.02 -0.05 -0.01 0.14 0.00 0.11 0.11 0.00 -0.11 -0.13 0.05 -0.01 -0.15 -0.05 0.09 0.24 -0.10 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.20 0.09 0.02 0.11 0.08 -0.13 -0.14 -0.23 0.06 0.10 0.18 -0.05 -0.07 -0.19 0.04 0.09 0.16 -0.06 -0.07 -0.16 0.00 0.07 -0.11 -0.32 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 0.06 -0.01 -0.01 -0.01 0.00 -0.10 -0.20 0.05 0.00 0.00 -0.00 0.15 0.23 -0.15 0.11 0.28 0.02 -0.10 -0.26 -0.00 -0.13 -0.22 0.13 0.06 0.12 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.19 -0.19 0.32 -0.08 -0.34 -0.19 0.06 0.27 0.17 0.15 0.13 -0.26 0.06 0.14 -0.03 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.05 0.00 -0.03 -0.01 0.01 -0.05 -0.01 -0.36 -0.22 -0.01 -0.00 0.01 0.01 0.01 0.00 0.00 -0.07 -0.04 -0.03 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.01 0.01 -0.01 -0.04 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.08 -0.03 0.11 0.03 0.62 0.36 -0.03 -0.11 -0.01 0.05 0.02 -0.03 0.06 0.09 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.44 -0.11 0.03 0.03 0.04 0.00 0.06 0.01 -0.02 0.11 0.02 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.07 -0.01 0.00 -0.04 -0.01 -0.03 -0.09 0.05 -0.00 -0.02 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.27 0.03 -0.16 -0.06 0.07 -0.29 0.00 0.07 0.04 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.02 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.46 -0.15 0.64 -0.01 -0.12 -0.07 0.01 0.02 0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.07 0.02 -0.00 -0.07 -0.01 -0.02 0.30 0.00 -0.11 -0.02 -0.01 0.00 -0.04 0.01 -0.06 0.04 -0.05 -0.07 0.04 0.03 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.37 0.34 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.02 -0.07 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.07 0.04 0.01 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.03 0.03 0.08 0.63 -0.55 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.01 0.04 0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.06 0.02 0.07 0.00 0.03 -0.03 -0.03 0.05 -0.00 0.03 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 0.02 -0.02 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.02 -0.00 0.00 0.00 0.04 -0.08 -0.04 -0.07 0.03 -0.06 -0.02 -0.02 0.06 0.52 -0.19 0.49 -0.25 0.40 0.17 -0.27 -0.32 -0.05 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.04 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.30 0.51 0.28 0.43 -0.20 0.35 0.17 0.12 -0.39 0.08 -0.03 0.08 -0.04 0.06 0.03 -0.04 -0.05 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.04 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.17 0.58 -0.57 -0.14 -0.39 0.28 -0.18 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.05 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.23 -0.58 0.67 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.01 0.03 0.01 0.01 -0.02 -0.15 0.05 -0.15 -0.15 0.24 0.11 -0.06 -0.09 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.07 -0.03 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.10 0.25 -0.29 -0.00 -0.00 -0.00 0.04 -0.07 -0.04 0.07 -0.03 0.06 -0.00 0.00 0.00 -0.41 0.14 -0.39 -0.31 0.50 0.23 -0.17 -0.23 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.01 -0.08 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.15 -0.21 0.69 0.55 0.14 0.36 0.06 -0.05 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.07 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 -0.07 -0.00 0.00 -0.00 0.16 0.53 0.82 -0.02 0.04 0.02 -0.04 0.02 -0.03 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.07 -0.06 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.04 -0.06 -0.30 0.54 0.30 -0.51 0.22 -0.42 -0.02 -0.04 0.08 -0.07 0.03 -0.07 -0.04 0.06 0.03 -0.05 -0.06 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.08 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.02 -0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.09 -0.05 0.09 -0.26 0.39 0.17 0.54 0.65 0.09 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.11 0.21 0.10 0.28 -0.12 0.21 -0.36 -0.25 0.78 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.32 -0.20 0.92 -0.00 0.00 -0.00 0.01 0.04 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 0.03 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.08 -0.28 0.15 0.04 0.12 0.72 -0.48 -0.34 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.02 0.01 -0.04 0.00 0.03 0.03 -0.02 -0.05 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.16 -0.16 -0.07 -0.03 0.16 -0.19 -0.08 0.46 -0.02 -0.36 -0.35 0.28 0.55 -0.13 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.01 -0.00 0.02 0.02 0.01 -0.05 -0.00 -0.04 -0.04 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.31 -0.31 0.12 0.05 -0.28 -0.22 -0.09 0.53 0.03 0.43 0.42 -0.03 -0.05 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.04 -0.01 -0.00 0.03 -0.00 0.00 0.01 0.00 -0.02 -0.02 -0.02 -0.05 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.41 0.40 0.16 0.07 -0.38 0.02 0.01 -0.05 0.01 0.23 0.23 0.27 0.54 -0.13 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 0.02 0.01 -0.05 0.02 0.01 -0.04 -0.00 -0.02 -0.01 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.40 0.40 -0.23 -0.10 0.54 -0.19 -0.08 0.45 0.01 0.15 0.15 -0.08 -0.16 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 0.02 0.01 -0.05 -0.01 -0.01 0.03 -0.00 -0.03 -0.03 -0.02 -0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.23 -0.22 -0.23 -0.10 0.53 0.15 0.06 -0.35 0.02 0.34 0.33 0.18 0.36 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.80 0.60 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 400.09672 0.99986 0.01466 0.00786 -0.01468 0.99989 0.00245 -0.00782 -0.00256 0.99997 asymmetric 1 0.01308 0.00544 0.00439 0.27264 0.11340 0.09146 919388.5 21.28 34.17 45.16 65.62 68.20 79.11 100.69 114.61 121.95 131.81 137.88 167.38 204.90 227.18 242.36 301.29 315.48 335.79 364.63 372.43 398.08 411.34 421.35 441.31 467.98 470.78 511.60 540.41 561.16 571.30 597.82 599.77 649.02 710.47 727.02 751.25 770.77 811.30 815.89 859.63 905.08 922.81 930.97 960.86 1008.33 1019.62 1026.35 1072.44 1084.78 1094.40 1124.78 1142.40 1165.51 1220.34 1242.03 1269.07 1290.93 1325.06 1328.81 1356.87 1365.67 1381.90 1410.03 1414.98 1437.06 1451.09 1454.54 1460.08 1464.78 1491.95 1517.49 1536.17 1588.85 1595.61 1613.06 1645.07 1676.87 1692.23 1704.30 1711.18 1720.64 1733.09 1756.94 1761.16 1828.81 1846.85 1849.94 1883.54 1892.76 1917.38 1942.23 1957.96 1971.20 2009.65 2029.24 2031.09 2058.84 2075.54 2114.96 2128.09 2134.51 2138.72 2146.63 2163.38 2169.75 2174.89 2219.08 2228.54 2337.50 2360.08 2384.04 2463.66 2469.56 2634.84 4372.79 4394.10 4401.86 4467.85 4474.96 4488.42 4493.96 4494.78 4511.70 4531.17 4549.36 4583.85 4588.80 4600.06 4611.44 4621.66 4628.98 5158.73 0.350177 0.375852 0.376796 0.291768 -1673.226503 -1673.200828 -1673.199884 -1673.284912 235.851 96.418 178.957 0.000 0.000 0.000 0.889 2.981 43.851 0.889 2.981 35.984 234.073 90.456 99.122 1 0.593 1.986 7.233 2 0.593 1.985 6.293 3 0.594 1.983 5.740 4 0.595 1.979 4.999 5 0.595 1.979 4.923 6 0.596 1.976 4.629 7 0.598 1.968 4.154 8 0.600 1.963 3.899 9 0.601 1.960 3.778 10 0.602 1.955 3.625 11 0.603 1.952 3.537 12 0.608 1.936 3.160 13 0.616 1.911 2.771 14 0.621 1.894 2.575 15 0.625 1.881 2.453 16 0.642 1.826 2.049 17 0.647 1.812 1.965 18 0.654 1.790 1.853 19 0.665 1.757 1.707 20 0.668 1.748 1.670 21 0.678 1.717 1.554 22 0.684 1.700 1.498 23 0.688 1.687 1.457 24 0.697 1.661 1.380 25 0.709 1.625 1.284 26 0.711 1.621 1.274 27 0.731 1.564 1.141 28 0.746 1.522 1.057 29 0.758 1.491 1.000 30 0.764 1.476 0.973 31 0.779 1.437 0.907 32 0.780 1.434 0.903 33 0.810 1.358 0.792 34 0.849 1.264 0.674 35 0.861 1.238 0.645 36 0.877 1.201 0.605 37 0.891 1.171 0.575 38 0.920 1.109 0.516 39 0.923 1.102 0.510 40 0.955 1.037 0.454 0.734632e+27 26.866070 61.861411 0.143091e+12 11.155611 25.686744 0.100000e+01 0.000000 0.000000 0.314558e+09 8.497701 19.566680 0.163214e+08 7.212757 16.607987 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.7990 5.8217 3.2426 19.9452 -307.7158 -176.7410 -170.6086 17.6050 17.5112 -0.0489 -89.3606 41.6141 47.7465 17.6050 17.5112 -0.0489 -600.8000 69.5337 7.2723 -37.6668 -18.8012 69.5737 -21.8470 13.0583 9.0776 25.2258 -14956.4229 -3846.4528 -1201.0508 681.2812 475.6177 126.2890 6.1786 38.6305 -16.0143 -2289.2260 -2075.6931 -846.6554 -4.6210 -110.3129 -7.6010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1673.5766799 1.53E-9 8.16E-7 0.3501766 0.3758521 -66.7577494,32.0824472,34.6753022,-3.3645818,17.303844,1.2620263 C01 [X(C19H18N3O5S1)] -7.565224 0.9594441 1.8500962 -0.3567621 -0.0553997 -0.1536334 -0.0975397 -0.361444 -0.0090664 -0.1435118 -0.1584507 -0.4870445 -0.6777878 0.0562339 -0.1140577 -0.0978278 -1.7380572 0.3126777 -0.1358322 0.7159837 -0.6627589 -1.8636907 0.0055354 -0.386759 -0.0775861 -0.6230288 0.1180629 -0.2225633 0.1216345 -0.9647311 -1.1285338 -0.1106611 0.0237616 0.0076901 -0.7334037 0.4502577 -0.1583441 0.3696186 -1.4806708 -1.000365 0.0129272 0.1560954 -0.3702915 -1.1956345 -0.5346093 -0.1604865 -0.640883 -1.0162562 -0.822325 -0.1940036 0.2758873 -0.2476701 -1.0566437 0.0196601 0.3329824 0.0259766 -0.295441 -1.1958768 -0.6392612 0.0664248 -0.4242062 -1.2991805 -0.104237 0.1050277 0.2049894 -0.4997734 -1.7346868 -0.4711622 -0.1853725 -0.6429601 -0.9699463 -0.1592184 -0.1011818 -0.063979 -0.4887293 -0.41215 0.2566989 0.1118682 0.2626462 0.0692917 -0.1060801 0.1500803 -0.148147 -0.3594755 0.1340723 -0.2273172 -0.1210678 0.0036298 0.728053 0.2127118 0.001835 0.188245 0.6344358 0.3735748 -0.0323256 0.318409 -0.1328187 0.0699865 -0.1287293 0.3431326 -0.1003116 0.5251131 0.2819872 0.1326459 0.2150726 -0.0525549 0.2741095 0.1936636 0.2569342 0.2720487 0.1037374 0.6233621 0.1181199 -0.0794737 -0.0683895 0.1107997 0.0854463 -0.521195 -0.0986404 0.1219983 1.1992631 0.6248309 0.2013123 0.5471062 2.3721079 -0.4753558 0.2592188 -0.937207 0.5366127 0.0540004 -0.0521136 -0.0529314 0.0111557 0.0393713 0.0667226 -0.0920142 -0.0360875 0.0052099 -0.0077323 -0.0364591 -0.0290883 -0.0254699 0.0302663 0.0286399 0.0412963 0.0304668 0.0247472 2.1864313 0.149454 0.2451062 0.2264607 0.4478034 -0.7150744 0.2099214 -0.5848683 1.5997585 2.4243133 0.4658819 -0.173078 0.8749296 1.4789647 0.7666091 0.0886185 0.8412962 1.159237 -0.6892444 -0.2041172 0.2077296 -0.2351576 -0.7424135 -0.0478064 0.2806295 -0.0295332 -0.2808637 0.3028627 -0.1493416 -0.0872934 -0.0038649 1.10696 0.1120141 -0.2052451 0.1914911 0.2472637 0.8867223 0.307746 -0.2954694 0.3660878 0.8761481 0.005746 -0.2752321 -0.0602852 0.286327 0.0094987 0.2004494 -0.0078219 0.0096158 -0.0251191 0.0094247 0.0047425 0.0093489 -0.0051709 -0.0293001 -0.1050044 0.0218931 -0.0026668 -0.129165 -0.0613947 0.0313297 -0.0064492 0.072355 -0.1184887 0.0631663 -0.0154274 0.0226552 -0.0473193 0.1281505 -0.0215146 -0.025776 0.022429 -0.0996079 -0.0266108 -0.0793661 0.0458866 -0.0214677 -0.1030251 -0.0428206 0.052615 0.0447558 -0.1394855 0.0338247 -0.0936813 0.0232031 -0.1016011 -0.1184715 -0.0672788 -0.1233454 0.0874427 -0.1206897 -0.0068535 0.0115422 -0.0093284 -0.059432 0.1583024 -0.0015509 0.156704 0.0613895 -0.0922225 0.0652608 -0.0179593 0.0588256 0.0915676 -0.0051588 -0.0288829 0.0063967 -0.0260591 0.3108929 -0.0666181 0.0333635 0.1537518 0.4553241 -0.0031836 0.0861516 -0.0560028 0.214415 0.0872973 -0.0101065 0.0464005 -0.0280204 -0.0730526 -0.0603099 0.0019243 -0.0258138 -0.1348309 -0.0102063 0.028998 -0.0407424 0.0604676 -0.0470018 0.1023624 -0.0510049 0.0392026 0.0141399 0.0184951 -0.0415171 -0.0765704 0.0650037 0.0588402 -0.0748801 0.0269188 -0.0202978 0.0130706 -0.0085668 0.0771405 0.0935265 0.0144054 -0.0477179 -0.1132256 0.0573581 -0.1159507 -0.0164391 -0.0889475 0.0006672 -0.1385619 0.008174 0.0274256 0.0221279 -0.1367993 0.0235757 0.0271827 0.0424772 -0.0503854 0.0393532 -0.0697163 0.0125521 0.0784468 0.0496138 0.0966932 -0.0397633 -0.0761414 0.0596227 -0.1214591 0.0650286 0.0597338 0.085274 -0.1190921 0.0593129 -0.0918347 0.0064878 0.0740075 0.1026896 0.0880141 -0.0255509 -0.088314 0.0803925 -0.0500519 -0.0409349 -0.0031789 -0.1068896 -0.0188202 -0.1008765 -0.0728046 -0.0031328 -0.030079 -0.0453259 0.0541079 0.1113961 -0.0129669 0.0174154 -0.0456714 -0.0433699 0.0390325 0.0223143 0.0755084 -0.0466571 -0.020183 -0.0376062 -0.0913631 -0.0493838 -0.0238912 -0.0106197 -0.0897079 -0.041732 0.0603062 0.049942 0.0702852 0.0387611 0.0447412 0.0803469 -0.0106877 0.0144849 -0.046844 0.0917538 0.1396313 -0.0169066 0.0050079 -0.0161896 0.0386777 -0.1099649 0.0171296 -0.1008587 -0.017296 0.1108888 -0.0159675 0.0645662 -0.0354044 0.0751926 0.0761794 0.0501718 0.0649529 -0.0230094 0.1080441 -0.0487624 0.0648995 -0.0407099 0.0429839 0.0618254 0.0685778 0.0782079 -0.0665506 0.1274059 -0.0094909 0.0078383 -0.012111 0.0025995 -0.0962297 0.0119598 -0.1127762 -0.0546233 0.1071263 -0.0756486 0.0110737 -0.073063 -0.1118606 0.0054373 0.0115906 0.0053483 0.0911252 305.7227924|52.7035675|369.9479355|-13.5938361|17.3220535|282.7222589 -0.000000474 0.000000519 -0.000000302 0.000001034 0.000000573 -0.000000140 -0.000000006 0.000002073 -0.000000904 -0.000000493 0.000001485 -0.000000610 0.000000634 -0.000000588 0.000000342 0.000000859 -0.000001462 0.000000758 0.000000192 0.000000874 -0.000000396 0.000000257 -0.000000197 0.000000107 0.000000264 -0.000001515 0.000000759 -0.000000197 0.000000595 -0.000000262 -0.000000054 0.000001088 -0.000000490 0.000000164 0.000001280 -0.000000541 0.000000205 0.000000177 -0.000000079 0.000000605 0.000000717 -0.000000248 -0.000000442 0.000001374 -0.000000678 0.000000345 0.000000933 -0.000000401 -0.000000390 0.000001717 -0.000001013 0.000000423 -0.000000664 0.000000290 0.000000407 -0.000000974 0.000000507 0.000000056 -0.000001175 0.000000593 0.000000842 -0.000001392 0.000000696 -0.000000366 -0.000001018 0.000000380 0.000001305 -0.000001366 0.000000748 -0.000000731 -0.000000847 0.000000310 -0.000000451 -0.000000933 0.000000397 -0.000001193 -0.000000741 0.000000203 -0.000000927 -0.000000798 0.000000259 -0.000001293 -0.000000708 0.000000152 0.000000092 -0.000000201 0.000000135 -0.000000511 0.000000603 -0.000000325 0.000000504 0.000001448 -0.000000598 0.000000184 0.000000107 -0.000000024 -0.000000559 0.000001218 -0.000000607 -0.000000221 0.000001714 -0.000000793 -0.000000755 0.000001467 -0.000000739 0.000000568 0.000001230 -0.000000490 0.000000203 0.000000733 -0.000000304 0.000000627 0.000000722 -0.000000243 0.000001639 -0.000001354 0.000000791 0.000001287 -0.000001676 0.000000899 0.000001346 -0.000001082 0.000000623 -0.000000656 -0.000000916 0.000000334 -0.000000182 -0.000001033 0.000000449 -0.000001481 -0.000000657 0.000000138 -0.000001005 -0.000000773 0.000000236 -0.000001656 -0.000000580 0.000000076 382.2853999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;2;3;4;5;6;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6044,1.3818,.0824;1.9325,-2.9137,.2049;6.1037,.2569,-.0076;4.6923,.8417,-1.6829;-1.5175,-2.6052,-1.7609;-4.7445,-1.7909,.8806;2.7818,-.8608,-.6425;-.5082,-.9168,-.6162;-4.5002,-.4142,1.0132;1.7965,.0617,-1.2015;3.0415,.7479,1.1464;3.7993,-.2957,.2358;.7709,-1.1159,-1.2322;1.8686,-1.8738,-.4186;3.9096,1.9448,1.5515;2.4763,.0585,2.3986;4.9848,.3229,-.5745;-1.5841,-1.6935,-.9301;-2.8405,-1.4026,-.1902;-3.365,-.1899,.3833;-3.7642,-2.3588,.1568;-2.8545,1.198,.3237;-3.8666,-3.8227,-.0785;-2.396,1.7443,-.8858;-2.8773,2.0005,1.4754;-1.9685,3.0707,-.9391;-2.445,3.3249,1.418;-1.9901,3.8627,.2118;-.5613,-.2445,.1397;2.0715,.5126,-2.1521;4.1867,-1.0965,.8704;.6215,-1.5369,-2.2284;3.348,2.6273,2.1967;4.7851,1.5908,2.1039;4.2574,2.4971,.677;3.301,-.254,3.0504;1.8367,.7404,2.9669;1.8896,-.8282,2.1461;-3.9782,-4.3557,.8704;-4.7448,-4.047,-.693;-2.9769,-4.1707,-.6006;-2.3908,1.1382,-1.7858;-3.2291,1.578,2.4107;-1.6237,3.4862,-1.8807;-2.4618,3.9356,2.3154;-1.654,4.8941,.1681;