Gaussian 16 GINC-GATCHAN86 AARTIGAS OPT ES64L-G16RevA.03 22-Oct-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 109 109 495 (5D, 7F) def2SVP 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] RB3LYP def2SVP FOpt #P B3LYP/def2svp opt freq=noraman Integral(Grid=Ultrafine) EmpiricalDispersion=GD3BJ 398.34769999999986 0 1 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2185,3.0445,.4459;1.6755,1.6986,.8155;.9426,3.3685,-.8452;2.5388,1.6936,1.5369;2.003,.8298,-.3406;1.1183,2.4202,-1.9287;.8846,2.7052,-2.9479;1.5703,1.173,-1.6412;1.6991,.3985,-2.4085;1.0799,3.7578,1.2552;2.0936,-.5709,-.0046;1.0841,-1.4492,-.0854;-.5687,-1.0179,-.4789;1.2005,-2.9117,.1449;1.8889,-3.5142,.9296;.3311,-3.5274,-.7246;.2716,-4.9798,-.6548;1.2591,-5.3997,-.871;-.074,-5.2839,.3383;-.4584,-5.2205,-1.4354;3.506,-.9533,.3861;4.3143,-1.5344,-.2912;3.7491,-.4904,1.6496;5.0528,-.8136,2.2153;5.1293,-1.8993,2.3399;5.8457,-.4347,1.5635;5.0222,-.2938,3.1791;-.844,.4246,.5051;.3313,.7786,1.7569;-1.9411,1.1585,.3259;-2.1249,2.0607,.928;-2.9865,.8645,-.6714;-3.7117,-.336,-.6237;-3.2707,1.8166,-1.6646;-3.5031,-1.072,.153;-2.7102,2.7494,-1.6982;-4.7103,-.5824,-1.5702;-4.2664,1.5597,-2.6095;-5.2728,-1.5143,-1.5322;-4.4837,2.2951,-3.3822;-4.9873,.3614,-2.5639;-5.7639,.1648,-3.3007;.4848,4.6515,-1.0327;.2815,5.1207,-2.3874;1.2195,5.0872,-2.9487;-.5106,4.5456,-2.8744;-.0348,6.1587,-2.2158; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1633704.1.llarga3d.q/Gau-60457.inp" -scrdir="/sgetmp/1633704.1.llarga3d.q/" chk=int_5_ome_opt.chk nproc=16 mem=44GB #P B3LYP/def2svp opt freq=noraman Integral(Grid=Ultrafine) EmpiricalDi 1/18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 OPT 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 12 12 12 1 14 12 1 12 1 1 12 12 32 12 16 16 12 1 1 1 12 16 16 12 1 1 1 12 32 12 1 12 12 12 1 1 12 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 31.9720718 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 31.9720718 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 0 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) 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 1 2 2 2 3 3 5 5 6 6 8 11 11 12 12 13 14 14 16 17 17 17 21 21 23 24 24 24 28 28 30 30 32 32 33 33 34 34 37 37 38 38 41 43 44 44 44 2 3 10 4 5 29 6 43 8 11 7 8 9 12 21 13 14 28 15 16 17 18 19 20 22 23 24 25 26 27 29 30 31 32 33 34 35 37 36 38 39 41 40 41 42 44 45 46 47 1.4687 1.3595 1.0876 1.1251 1.4827 1.8814 1.4505 1.3751 1.413 1.4433 1.0838 1.3574 1.0978 1.3405 1.5146 1.7529 1.485 1.7678 1.2053 1.3751 1.4553 1.0947 1.0946 1.0955 1.204 1.3675 1.4574 1.0955 1.0941 1.0955 1.7532 1.3321 1.1001 1.4744 1.4033 1.4049 1.0902 1.3978 1.0887 1.3965 1.0891 1.3982 1.0887 1.3992 1.0883 1.448 1.0937 1.0933 1.0986 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 2 2 3 1 1 1 4 4 5 1 1 6 2 2 8 3 3 7 5 5 6 5 5 12 11 11 13 12 12 12 15 14 16 16 16 18 18 19 11 11 22 21 23 23 23 25 25 26 13 13 29 2 28 28 31 30 30 33 32 32 35 32 32 36 33 33 39 34 34 40 37 37 38 3 43 43 43 45 45 46 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 14 14 14 16 17 17 17 17 17 17 21 21 21 23 24 24 24 24 24 24 28 28 28 29 30 30 30 32 32 32 33 33 33 34 34 34 37 37 37 38 38 38 41 41 41 43 44 44 44 44 44 44 3 10 10 4 5 29 5 29 29 6 43 43 8 11 11 7 8 8 6 9 9 12 21 21 13 14 14 28 15 16 16 17 18 19 20 19 20 20 22 23 23 24 25 26 27 26 27 27 29 30 30 28 31 32 32 33 34 34 35 37 37 36 38 38 39 41 41 40 41 41 38 42 42 44 45 46 47 46 47 47 121.3669 116.963 121.6397 113.8371 114.1733 110.5946 109.1432 103.0123 105.157 121.9391 114.7961 123.2643 120.5146 113.6401 117.98 120.2903 118.8711 120.8372 121.3364 115.8556 122.6328 125.0749 111.3237 123.5256 124.2161 125.235 110.5488 102.8636 129.6458 107.0573 123.2934 116.2555 109.6644 109.4931 102.2608 110.9454 112.0881 112.0273 127.0729 108.5795 124.3202 116.2661 109.0529 109.8925 102.1969 111.1208 111.8465 112.3352 117.2473 120.1923 122.4801 102.732 121.0485 124.4093 114.5392 120.9323 119.106 119.9508 120.1893 119.8001 120.0091 119.8895 119.8613 120.2483 119.7478 120.2527 119.9994 119.8913 120.1888 119.9197 119.9438 120.0406 120.0156 118.464 110.4784 110.3654 101.5657 112.1244 110.8586 110.9751 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 3 3 3 10 10 10 2 2 10 10 1 1 4 4 29 29 1 4 5 1 1 43 43 1 6 2 2 11 11 2 2 8 8 3 3 7 7 5 5 21 21 5 5 12 12 11 14 11 11 13 13 12 12 12 15 14 14 14 11 22 21 21 21 13 30 13 13 29 29 28 28 31 31 30 30 34 34 30 30 33 33 32 32 35 35 32 32 36 36 33 33 39 39 34 34 40 40 3 3 3 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 16 16 16 21 21 23 23 23 28 28 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 43 43 43 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 29 29 29 6 6 6 6 43 43 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 21 21 21 21 13 13 14 14 14 14 28 28 16 16 17 17 17 23 23 24 24 24 29 29 30 30 30 30 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 41 41 41 41 41 41 41 41 44 44 44 4 5 29 4 5 29 6 43 6 43 8 11 8 11 8 11 28 28 28 7 8 7 8 44 44 6 9 6 9 12 21 12 21 5 9 5 9 13 14 13 14 22 23 22 23 28 28 15 16 15 16 29 30 17 17 18 19 20 24 24 25 26 27 2 2 31 32 31 32 33 34 33 34 35 37 35 37 36 38 36 38 39 41 39 41 40 41 40 41 38 42 38 42 37 42 37 42 45 46 47 135.3343 9.0859 -109.2623 -46.6393 -172.8877 68.7641 -1.7343 178.0413 -179.6681 0.1075 -15.5012 -163.9819 -144.163 67.3563 105.9015 -42.5792 72.0931 -165.9052 -51.6185 179.6492 0.0741 -0.1071 -179.6823 174.4901 -5.7377 14.9772 -169.712 162.1366 -22.5526 92.6104 -90.4701 -56.7263 120.1932 -6.7546 178.2569 173.6727 -1.3158 -5.7555 174.3574 177.6872 -2.1999 -102.4545 75.6946 74.5214 -107.3296 -44.3809 135.5207 35.8433 -144.8314 -144.0571 35.2683 -12.9592 170.2195 -179.2344 0.1441 -59.9801 61.971 -179.0778 177.7041 -4.084 -64.6836 57.3473 176.7987 83.9317 -99.3253 -179.7905 -0.4533 3.5597 -177.1031 61.2202 -119.9845 -119.404 59.3912 -0.4329 179.1197 -179.2181 0.3346 0.9447 -179.4001 179.752 -0.5927 -179.9896 0.0787 -0.4361 179.6322 -179.7059 0.4384 -0.0519 -179.9076 -0.2342 179.8468 179.8343 -0.0846 -0.0257 179.8932 -179.8814 0.0376 -60.0679 64.5055 -177.7383 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 0.10000e-02 0.10000e-05 F 523 A 495 A 857 523 3079.1168679589 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 45 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00297 0.00476 0.00605 0.00771 0.00965 0.00994 0.01021 0.01402 0.01542 0.01587 0.01662 0.01671 0.01778 0.01923 0.01951 0.01978 0.02019 0.02024 0.02075 0.02098 0.02106 0.02114 0.02116 0.02123 0.02145 0.02161 0.02190 0.02249 0.02700 0.02978 0.03663 0.04134 0.04726 0.05482 0.06274 0.06654 0.07466 0.09838 0.10068 0.10085 0.10142 0.10398 0.10469 0.10565 0.11754 0.13428 0.14393 0.15523 0.15866 0.15926 0.15929 0.15957 0.15983 0.15994 0.16000 0.16003 0.16007 0.16017 0.16040 0.16047 0.16085 0.16092 0.16123 0.16200 0.19436 0.21926 0.22001 0.22543 0.22714 0.22995 0.23309 0.23624 0.23782 0.24188 0.24425 0.24815 0.25134 0.25298 0.25488 0.26117 0.26804 0.27044 0.27700 0.28688 0.29421 0.29678 0.30972 0.31836 0.32832 0.33666 0.33679 0.33853 0.33999 0.34155 0.34183 0.34195 0.34265 0.34284 0.34301 0.34410 0.34453 0.34806 0.34914 0.34969 0.35007 0.35034 0.35075 0.35121 0.35673 0.36777 0.37285 0.37878 0.38315 0.38411 0.41265 0.41427 0.41688 0.43195 0.44789 0.45337 0.45699 0.46016 0.46154 0.47385 0.49755 0.50951 0.51675 0.52685 0.56372 0.67962 0.70944 0.74890 1.00275 1.02356 -1.01586424e-09 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 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 2.61101 2.65116 2.05774 2.04728 2.58068 5.51568 2.67752 2.51400 2.56587 2.71515 2.05303 2.58913 2.05783 2.58268 2.78726 3.27276 2.85822 3.51750 2.27639 2.51469 2.69785 2.07888 2.07983 2.07136 2.29132 2.53584 2.69461 2.07900 2.07851 2.07178 3.20768 2.59762 2.06820 2.74947 2.67710 2.68109 2.05654 2.63611 2.06551 2.63101 2.06632 2.64267 2.06628 2.64626 2.06423 2.69125 2.08339 2.07979 2.07216 2.09671 2.09722 2.08869 2.16059 2.08738 1.87663 2.03415 1.23351 1.63461 2.07662 2.04562 2.16067 2.11033 2.10658 2.06526 2.14083 2.06301 2.07627 2.12864 2.01410 2.14022 2.09149 1.97945 2.21205 2.21971 2.10143 1.96059 1.83585 2.14173 1.95132 2.18823 2.02385 1.93239 1.92681 1.85180 1.89526 1.92944 1.92832 2.15635 1.96724 2.15931 2.03166 1.93256 1.93042 1.85081 1.89640 1.92584 1.92791 2.01190 2.06663 2.20249 1.35028 1.94089 2.36633 1.97331 2.21933 2.03078 2.03082 2.09048 2.11885 2.07386 2.06602 2.13182 2.08531 2.07820 2.11329 2.09168 2.08660 2.10083 2.09576 2.07061 2.10602 2.10646 2.09162 1.93447 1.93887 1.84873 1.92176 1.90710 1.91133 3.09691 0.00670 -1.82324 -0.08102 3.11196 1.28201 -0.07335 3.09284 3.10441 -0.01259 0.04425 -3.04813 -3.04961 0.14120 2.00839 -1.08399 1.38839 -2.79189 -0.75186 -3.13718 0.08950 -0.02191 -3.07841 3.09228 -0.02342 -0.02662 3.13716 3.06690 -0.05251 1.97128 -1.19020 -1.12234 1.99936 -0.04105 3.07674 -3.10078 0.01702 -0.24416 2.83474 2.92020 -0.28408 -0.04550 3.07126 3.07456 -0.09186 -0.48262 2.71742 -1.29471 1.90984 1.79290 -1.28574 -0.95529 2.25257 3.12932 0.05270 -1.03868 1.06067 -3.13280 3.10387 -0.06260 -1.05252 1.05076 3.14137 1.70174 -1.51209 2.95331 -0.27480 -0.11401 2.94106 0.00017 -3.06620 3.05408 -0.01228 0.09296 -3.05027 -3.12386 0.01609 -0.06895 3.06281 3.13954 -0.01189 3.14111 -0.00600 -0.00210 3.13397 3.13681 -0.00261 -0.01472 3.12904 -0.00904 -3.13601 3.12699 0.00002 0.01324 3.14020 -3.12617 0.00079 -1.08551 1.05697 3.13103 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00002 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00004 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00005 0.00005 0.00004 0.00003 0.00001 0.00000 0.00003 0.00003 0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00004 0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00005 0.00002 0.00005 0.00000 0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00006 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00000 0.00003 0.00004 0.00002 0.00002 0.00005 0.00005 0.00006 0.00007 -0.00007 -0.00007 -0.00017 -0.00017 -0.00016 -0.00016 0.00008 0.00006 0.00001 0.00001 0.00006 0.00006 0.00005 0.00005 0.00006 -0.00008 -0.00007 -0.00008 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00009 -0.00009 -0.00007 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -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 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 0.00002 0.00005 0.00002 0.00005 0.00002 0.00005 -0.00006 -0.00006 -0.00006 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00006 -0.00004 0.00002 0.00003 0.00005 0.00006 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00004 0.00004 0.00006 0.00006 -0.00006 -0.00008 -0.00012 -0.00013 -0.00011 -0.00011 0.00011 0.00009 0.00002 0.00001 0.00009 0.00009 0.00009 0.00006 0.00006 -0.00012 -0.00011 -0.00012 -0.00002 0.00001 0.00000 0.00005 -0.00003 0.00002 -0.00013 -0.00013 -0.00008 -0.00009 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 2.61100 2.65116 2.05774 2.04728 2.58068 5.51553 2.67752 2.51400 2.56587 2.71516 2.05303 2.58913 2.05783 2.58267 2.78727 3.27277 2.85820 3.51752 2.27639 2.51469 2.69785 2.07888 2.07983 2.07136 2.29132 2.53584 2.69460 2.07901 2.07851 2.07178 3.20767 2.59762 2.06820 2.74947 2.67710 2.68109 2.05654 2.63611 2.06551 2.63101 2.06632 2.64266 2.06627 2.64626 2.06423 2.69125 2.08338 2.07979 2.07216 2.09671 2.09722 2.08869 2.16058 2.08738 1.87663 2.03416 1.23351 1.63460 2.07662 2.04562 2.16067 2.11033 2.10659 2.06524 2.14083 2.06301 2.07628 2.12864 2.01410 2.14022 2.09148 1.97946 2.21205 2.21969 2.10142 1.96061 1.83583 2.14173 1.95133 2.18823 2.02385 1.93239 1.92680 1.85180 1.89526 1.92944 1.92831 2.15636 1.96723 2.15931 2.03166 1.93257 1.93042 1.85081 1.89640 1.92584 1.92791 2.01192 2.06661 2.20249 1.35030 1.94088 2.36634 1.97331 2.21933 2.03078 2.03082 2.09048 2.11885 2.07386 2.06602 2.13182 2.08531 2.07820 2.11329 2.09168 2.08660 2.10083 2.09576 2.07061 2.10602 2.10646 2.09162 1.93447 1.93886 1.84873 1.92177 1.90710 1.91132 3.09692 0.00672 -1.82322 -0.08102 3.11196 1.28202 -0.07338 3.09280 3.10438 -0.01262 0.04427 -3.04808 -3.04959 0.14125 2.00840 -1.08394 1.38833 -2.79195 -0.75192 -3.13717 0.08952 -0.02189 -3.07839 3.09227 -0.02343 -0.02665 3.13715 3.06684 -0.05255 1.97130 -1.19017 -1.12230 1.99942 -0.04104 3.07673 -3.10076 0.01701 -0.24416 2.83476 2.92019 -0.28407 -0.04546 3.07130 3.07462 -0.09181 -0.48268 2.71734 -1.29483 1.90972 1.79279 -1.28585 -0.95517 2.25266 3.12933 0.05271 -1.03859 1.06077 -3.13271 3.10393 -0.06254 -1.05263 1.05064 3.14125 1.70172 -1.51208 2.95331 -0.27476 -0.11404 2.94107 0.00004 -3.06633 3.05400 -0.01237 0.09294 -3.05029 -3.12388 0.01608 -0.06895 3.06282 3.13954 -0.01188 3.14112 -0.00599 -0.00210 3.13398 3.13681 -0.00262 -0.01472 3.12905 -0.00904 -3.13601 3.12699 0.00003 0.01323 3.14020 -3.12618 0.00078 -1.08551 1.05698 3.13102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000555 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.194325e-09 Optimization completed. -- 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 1 2 2 2 3 3 5 5 6 6 8 11 11 12 12 13 14 14 16 17 17 17 21 21 23 24 24 24 28 28 30 30 32 32 33 33 34 34 37 37 38 38 41 43 44 44 44 2 3 10 4 5 29 6 43 8 11 7 8 9 12 21 13 14 28 15 16 17 18 19 20 22 23 24 25 26 27 29 30 31 32 33 34 35 37 36 38 39 41 40 41 42 44 45 46 47 1.3817 1.4029 1.0889 1.0834 1.3656 2.9188 1.4169 1.3304 1.3578 1.4368 1.0864 1.3701 1.089 1.3667 1.475 1.7319 1.5125 1.8614 1.2046 1.3307 1.4276 1.1001 1.1006 1.0961 1.2125 1.3419 1.4259 1.1002 1.0999 1.0963 1.6974 1.3746 1.0944 1.455 1.4167 1.4188 1.0883 1.395 1.093 1.3923 1.0934 1.3984 1.0934 1.4003 1.0923 1.4241 1.1025 1.1006 1.0965 -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 2 2 3 1 1 1 4 4 5 1 1 6 2 2 8 3 3 7 5 5 6 5 5 12 11 11 13 12 12 12 15 14 16 16 16 18 18 19 11 11 22 21 23 23 23 25 25 26 13 13 29 2 28 28 31 30 30 33 32 32 35 32 32 36 33 33 39 34 34 40 37 37 38 3 43 43 43 45 45 46 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 14 14 14 16 17 17 17 17 17 17 21 21 21 23 24 24 24 24 24 24 28 28 28 29 30 30 30 32 32 32 33 33 33 34 34 34 37 37 37 38 38 38 41 41 41 43 44 44 44 44 44 44 3 10 10 4 5 29 5 29 29 6 43 43 8 11 11 7 8 8 6 9 9 12 21 21 13 14 14 28 15 16 16 17 18 19 20 19 20 20 22 23 23 24 25 26 27 26 27 27 29 30 30 28 31 32 32 33 34 34 35 37 37 36 38 38 39 41 41 40 41 41 38 42 42 44 45 46 47 46 47 47 120.1327 120.1617 119.6731 123.7925 119.5979 107.523 116.5485 70.6747 93.6563 118.9814 117.2052 123.7971 120.9132 120.6983 118.3304 122.6604 118.202 118.9616 121.9621 115.3997 122.6254 119.8336 113.4139 126.7412 127.1798 120.4028 112.3337 105.1865 122.7121 111.8026 125.3765 115.9581 110.7176 110.3979 106.1004 108.5906 110.5486 110.4844 123.5497 112.7145 123.7195 116.4056 110.7276 110.6051 106.0437 108.6556 110.3427 110.4613 115.2734 118.4091 126.1935 77.3653 111.2046 135.5809 113.0624 127.1581 116.3553 116.3573 119.7755 121.4011 118.8234 118.3741 122.1441 119.4794 119.0721 121.0827 119.8444 119.5531 120.3686 120.0782 118.6373 120.6658 120.6915 119.8408 110.8371 111.0891 105.9244 110.1088 109.269 109.511 -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 3 3 3 10 10 10 2 2 10 10 1 1 4 4 29 29 1 4 5 1 1 43 43 1 6 2 2 11 11 2 2 8 8 3 3 7 7 5 5 21 21 5 5 12 12 11 14 11 11 13 13 12 12 12 15 14 14 14 11 22 21 21 21 13 30 13 13 29 29 28 28 31 31 30 30 34 34 30 30 33 33 32 32 35 35 32 32 36 36 33 33 39 39 34 34 40 40 3 3 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 16 16 16 21 21 23 23 23 28 28 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 43 43 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 29 29 29 6 6 6 6 43 43 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 21 21 21 21 13 13 14 14 14 14 28 28 16 16 17 17 17 23 23 24 24 24 29 29 30 30 30 30 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 41 41 41 41 41 41 41 41 44 44 4 5 29 4 5 29 6 43 6 43 8 11 8 11 8 11 28 28 28 7 8 7 8 44 44 6 9 6 9 12 21 12 21 5 9 5 9 13 14 13 14 22 23 22 23 28 28 15 16 15 16 29 30 17 17 18 19 20 24 24 25 26 27 2 2 31 32 31 32 33 34 33 34 35 37 35 37 36 38 36 38 39 41 39 41 40 41 40 41 38 42 38 42 37 42 37 42 45 46 177.4398 0.3841 -104.4641 -4.6423 178.302 73.4537 -4.2025 177.2065 177.8695 -0.7216 2.5352 -174.6451 -174.7296 8.0901 115.072 -62.1083 79.549 -159.9635 -43.0786 -179.7474 5.1278 -1.2553 -176.3801 177.1747 -1.3422 -1.5251 179.746 175.7205 -3.0084 112.9461 -68.1933 -64.3056 114.555 -2.3522 176.2844 -177.6616 0.975 -13.9894 162.4188 167.3154 -16.2764 -2.6072 175.9701 176.1594 -5.2633 -27.6521 155.6967 -74.1813 109.426 102.7254 -73.6673 -54.7339 129.0629 179.2968 3.0193 -59.512 60.7722 -179.4961 177.8386 -3.5869 -60.3047 60.204 179.9873 97.5025 -86.6362 169.2123 -15.745 -6.5325 168.5102 0.0095 -175.6803 174.9862 -0.7037 5.3261 -174.7676 -178.9841 0.9221 -3.9507 175.486 179.8821 -0.6812 179.9725 -0.3437 -0.1204 179.5634 179.7259 -0.1496 -0.8435 179.281 -0.5181 -179.6802 179.1633 0.0012 0.7583 179.9201 -179.1166 0.0452 -62.1951 60.5601 -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 1 Grimme-D3(BJ) -0.1214160171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2185,3.0445,.4459;1.6755,1.6986,.8155;.9426,3.3685,-.8452;2.5388,1.6936,1.5369;2.003,.8298,-.3406;1.1183,2.4202,-1.9287;.8846,2.7052,-2.9479;1.5703,1.173,-1.6412;1.6991,.3985,-2.4085;1.0799,3.7578,1.2552;2.0936,-.5709,-.0046;1.0841,-1.4492,-.0854;-.5687,-1.0179,-.4789;1.2005,-2.9117,.1449;1.8889,-3.5142,.9296;.3311,-3.5273,-.7246;.2716,-4.9798,-.6548;1.2591,-5.3997,-.871;-.074,-5.2839,.3383;-.4584,-5.2205,-1.4354;3.506,-.9533,.3861;4.3143,-1.5343,-.2912;3.7491,-.4904,1.6496;5.0528,-.8136,2.2153;5.1293,-1.8993,2.3399;5.8457,-.4347,1.5635;5.0222,-.2938,3.1791;-.844,.4246,.5052;.3313,.7786,1.7569;-1.9411,1.1585,.3259;-2.1249,2.0607,.928;-2.9865,.8645,-.6714;-3.7117,-.336,-.6236;-3.2707,1.8166,-1.6646;-3.5031,-1.072,.1531;-2.7101,2.7493,-1.6982;-4.7103,-.5824,-1.5702;-4.2664,1.5597,-2.6095;-5.2727,-1.5143,-1.5322;-4.4837,2.2951,-3.3823;-4.9873,.3614,-2.5639;-5.7639,.1648,-3.3007;.4847,4.6515,-1.0327;.2815,5.1207,-2.3874;1.2195,5.0872,-2.9487;-.5106,4.5456,-2.8744;-.0348,6.1587,-2.2158; 0.000000 1.468666 0.000000 1.359464 2.466505 0.000000 2.181358 1.125071 3.320794 0.000000 2.477683 1.482723 2.797123 2.135027 0.000000 2.457359 2.891628 1.450541 3.815249 2.415339 0.000000 3.427055 3.975133 2.205586 4.886028 3.400841 1.083813 0.000000 2.825342 2.514454 2.418253 3.362952 1.412965 1.357387 2.127294 0.000000 3.921752 3.476296 3.440497 4.236590 2.134134 2.157486 2.505034 1.097788 0.000000 1.087605 2.188234 2.140621 2.543282 3.459991 3.453677 4.337320 3.912915 5.009081 0.000000 3.746976 2.449029 4.189258 2.775356 1.443278 3.687739 4.566933 2.448071 2.621783 4.620805 0.000000 4.527074 3.327173 4.879334 3.824345 2.470555 4.286163 5.049050 3.087529 3.031351 5.376835 1.340523 0.000000 4.533566 3.753854 4.653911 4.590509 3.169717 4.094917 4.697822 3.275119 3.297367 5.341607 2.740896 1.752937 0.000000 5.963823 4.682907 6.362947 4.993742 3.857265 5.721437 6.419811 4.473367 4.210166 6.762305 2.509823 1.485004 2.665603 0.000000 6.610663 5.218434 7.170604 5.283276 4.527416 6.631818 7.397637 5.355420 5.146706 7.324113 3.094860 2.437656 3.775641 1.205338 0.000000 6.734033 5.611549 6.923941 6.103023 4.682702 6.119020 6.640313 4.946588 4.485446 7.586398 3.516436 2.300896 2.677155 1.375104 2.272312 0.000000 8.154603 6.980893 8.377336 7.380916 6.070249 7.556367 8.043160 6.365201 5.834298 8.980320 4.814624 3.667286 4.053773 2.404039 2.697015 1.455311 0.000000 8.546432 7.307779 8.773960 7.599448 6.296204 7.892347 8.375140 6.624972 6.014712 9.402814 4.976429 4.031640 4.763888 2.688123 2.682199 2.094845 1.094660 0.000000 8.428775 7.214074 8.791882 7.546432 6.492465 8.118669 8.691530 6.950740 6.555765 9.160973 5.198865 4.028035 4.371571 2.699833 2.708187 2.092656 1.094599 1.803634 0.000000 8.640705 7.582429 8.722460 8.100779 6.622937 7.817206 8.179685 6.710749 6.097105 9.498154 5.493484 4.292326 4.311420 3.252669 3.743589 1.998810 1.095521 1.816683 1.815983 0.000000 4.606433 3.250827 5.173538 3.044095 2.442708 4.737071 5.601060 3.518214 3.591905 5.369911 1.514586 2.516689 4.166031 3.034567 3.077127 4.235459 5.268489 5.138030 5.618919 6.102680 0.000000 5.576153 4.317399 5.976066 4.112727 3.306659 5.341729 6.065845 4.084295 3.880451 6.392126 2.437664 3.237857 4.913852 3.432649 3.360521 4.475026 5.324170 4.961033 5.806257 6.138037 1.204005 0.000000 4.510905 3.128437 5.384386 2.499488 2.958511 5.310052 6.289205 4.282893 4.632566 5.032568 2.341755 3.321400 4.842768 3.823886 3.622476 5.151953 6.128444 6.054380 6.270008 7.042301 1.367484 2.275136 0.000000 5.719907 4.435824 6.614400 3.614769 4.305177 6.565809 7.510919 5.562936 5.839118 6.132102 3.707278 4.631125 6.237119 4.850610 4.353893 6.188815 6.960888 6.704479 7.056216 7.944871 2.399590 2.710594 1.457414 0.000000 6.582024 5.215127 7.444693 4.501650 4.940360 7.277840 8.196320 6.160707 6.292311 7.041067 4.059237 4.737949 6.417955 4.612868 3.885498 5.921524 6.484974 6.127135 6.521979 7.517015 2.710613 2.778519 2.089641 1.095511 0.000000 5.896157 4.743506 6.656325 3.932697 4.471115 6.534055 7.404319 5.579724 5.802136 6.354858 4.068908 5.140088 6.756931 5.452108 5.053845 6.723863 7.526545 7.184381 7.749718 8.463944 2.670089 2.644670 2.099103 1.094101 1.805824 0.000000 5.751755 4.555955 6.800796 3.579660 4.771416 6.978218 7.978326 6.107536 6.537822 5.971433 4.334726 5.244080 6.720402 5.537600 5.024818 6.906589 7.695793 7.525633 7.677377 8.694975 3.245745 3.752752 1.999688 1.095480 1.814771 1.818819 0.000000 3.334870 2.840254 3.698863 3.757393 2.997454 3.708929 4.484681 3.315955 3.867461 3.920974 3.143237 2.752758 1.767794 3.929424 4.812837 4.302446 5.638898 6.343470 5.762575 5.981755 4.564578 5.574918 4.821124 6.263342 6.666874 6.827153 6.486770 0.000000 2.764123 1.881365 3.721883 2.399688 2.682674 4.110698 5.114031 3.638386 4.400687 3.112511 2.833648 2.987325 3.006099 4.119711 4.640986 4.969808 6.243275 6.777789 6.239385 6.841297 3.867487 5.040708 3.647296 5.003713 5.525541 5.649553 5.017645 1.753182 0.000000 3.681688 3.689366 3.817206 4.671472 4.013525 4.004334 4.592853 4.024894 4.615818 4.092270 4.402134 4.015204 2.695964 5.144810 6.071949 5.312624 6.598214 7.394906 6.707505 6.781760 5.842525 6.838353 6.070408 7.508266 7.962292 8.043919 7.664092 1.332118 2.712284 0.000000 3.518361 3.819298 3.776757 4.717601 4.490437 4.336807 4.949208 4.587305 5.340235 3.641192 5.058709 4.862586 3.725476 6.032922 6.869570 6.323718 7.603724 8.387252 7.648308 7.834441 6.409814 7.474939 6.444603 7.838265 8.384482 8.376253 7.854482 2.120479 2.892116 1.100102 0.000000 4.866530 4.963926 4.662376 6.007719 5.000546 4.566180 4.853431 4.669049 5.018907 5.349663 5.320852 4.718735 3.070184 5.697031 6.745791 5.504283 6.691050 7.569978 6.877770 6.633349 6.824594 7.694179 7.251932 8.705081 9.086941 9.202694 8.961408 2.483552 4.112432 1.474363 2.175135 0.000000 6.072825 5.935710 5.952700 6.917815 5.839275 5.712121 5.981367 5.586780 5.744750 6.576409 5.842895 4.952684 3.219373 5.599501 6.624258 5.151615 6.118170 7.100076 6.216058 5.924605 7.314107 8.121797 7.800965 9.225178 9.454649 9.804951 9.525962 3.174372 4.822427 2.504031 3.266445 1.403339 0.000000 5.110273 5.534362 4.564107 6.634343 5.526130 4.438115 4.438755 4.883634 5.221411 5.587600 6.101661 5.667782 4.091563 6.754395 7.859322 6.512602 7.730305 8.557069 8.040304 7.581667 7.602701 8.405167 8.098333 9.552538 10.020157 9.929582 9.832939 3.540363 5.075309 2.482458 2.844923 1.404901 2.431405 0.000000 6.270978 5.910393 6.362250 6.787348 5.846170 6.155145 6.567686 5.830832 5.982212 6.748750 5.621260 4.608894 3.002151 5.050581 5.970055 4.636832 5.492869 6.515864 5.434416 5.385479 7.013997 7.843676 7.427803 8.804701 8.943469 9.476038 9.079839 3.071601 4.549728 2.728514 3.509079 2.167116 1.090152 3.420765 0.000000 4.485419 5.163015 3.801750 6.255564 5.267012 3.849456 3.806010 4.561863 5.047040 4.909643 6.080106 5.884382 4.501656 7.123010 8.203020 7.042306 8.349769 9.101997 8.696497 8.285986 7.529600 8.347023 7.964023 9.395381 9.968638 9.694290 9.635265 3.707002 5.007273 2.686828 2.777326 2.164152 3.417198 1.088737 4.319551 0.000000 7.236743 7.188378 6.934713 8.208760 6.969554 6.566312 6.633943 6.521702 6.538017 7.768345 6.981655 6.044117 4.305023 6.580599 7.641605 5.899430 6.707727 7.702501 6.873197 6.293511 8.454128 9.164364 9.051893 10.473816 10.669630 11.012287 10.833307 4.502175 6.191946 3.780768 4.462179 2.423401 1.397786 2.799424 2.160198 3.888157 0.000000 6.451720 6.859732 5.789448 7.970029 6.707158 5.495330 5.287645 5.929118 6.080810 6.953486 7.195400 6.637253 4.985638 7.580691 8.726878 7.111128 8.196280 9.054664 8.549866 7.864505 8.700534 9.411499 9.305432 10.759101 11.168750 11.119614 11.100523 4.764717 6.388682 3.766195 4.165399 2.424432 2.800903 1.396548 3.891031 2.160455 2.421997 0.000000 8.175142 8.007040 7.933732 8.985030 7.736379 7.515499 7.597443 7.352617 7.282426 8.713308 7.581959 6.519774 4.846007 6.831409 7.832607 6.008963 6.596868 7.628768 6.688424 6.076413 9.003402 9.667073 9.621130 11.006879 11.106063 11.591747 11.387377 5.246377 6.890713 4.657939 5.361184 3.409802 2.156573 3.888565 2.483438 4.977297 1.089144 3.409264 0.000000 6.908861 7.477501 6.085514 8.595116 7.312760 5.788878 5.401450 6.398603 6.540119 7.389190 7.929885 7.476012 5.893488 8.477143 9.641153 8.009188 9.109128 9.924557 9.525192 8.745167 9.412168 10.080926 10.042821 11.486589 11.947686 11.773246 11.837096 5.644345 7.203907 4.637552 4.919034 3.411363 3.889575 2.156605 4.979700 2.487548 3.408129 1.088674 4.307805 0.000000 7.400757 7.589586 6.867344 8.673774 7.350326 6.474613 6.334048 6.671792 6.688356 7.933054 7.586699 6.803239 5.076802 7.505974 8.631804 6.840394 7.734899 8.664502 8.026970 7.276110 9.086683 9.761122 9.736759 11.181466 11.467555 11.619961 11.558651 5.156614 6.865298 4.273844 4.824362 2.799685 2.424508 2.423517 3.411657 3.411370 1.398241 1.399233 2.159669 2.159323 0.000000 8.431123 8.639428 7.827470 9.730065 8.338400 7.371105 7.126007 7.586888 7.519788 8.972379 8.552472 7.735557 6.029201 8.357014 9.486663 7.577439 8.360312 9.283843 8.677871 7.786485 10.038610 10.654316 10.743914 12.181284 12.439416 12.601666 12.591184 6.225552 7.944067 5.362165 5.892186 3.888021 3.410107 3.409000 4.309198 4.309627 2.159439 2.160066 2.487639 2.486674 1.088337 0.000000 2.303726 3.681507 1.375124 4.423932 4.170069 2.486605 2.759762 3.694485 4.632055 2.527358 5.560458 6.202914 5.793046 7.687713 8.514825 8.186126 9.641068 10.082340 10.045090 9.925138 6.523463 7.313039 6.655072 7.828401 8.709757 7.832600 7.923629 4.690123 4.775485 4.464480 4.167344 5.149935 6.530932 4.747559 7.075835 3.777381 7.394038 5.883799 8.450814 5.979883 7.119962 8.019958 0.000000 3.635414 4.890051 2.426035 5.678081 5.056151 2.864203 2.552021 4.219326 4.930478 3.970353 6.430814 7.007702 6.484466 8.472086 9.388773 8.806618 10.248020 10.674029 10.761557 10.411255 7.415110 8.059007 7.733445 8.897522 9.753433 8.799574 9.098193 5.629105 6.002673 5.291569 5.113303 5.633824 6.988006 4.904845 7.689371 3.879204 7.623107 5.780430 8.695105 5.628599 7.102325 7.870291 1.447991 0.000000 3.961816 5.085237 2.730445 5.777344 5.053829 2.857230 2.405458 4.141725 4.744027 4.411329 6.437799 7.137362 6.824247 8.576273 9.459089 8.941273 10.368433 10.690830 10.956116 10.552428 7.268895 7.777200 7.658506 8.728114 9.595156 8.500162 8.998080 6.158469 6.441747 6.012230 5.947546 6.380283 7.689859 5.701537 8.358193 4.740408 8.319120 6.530958 9.366758 6.364801 7.810657 8.551106 2.097822 1.093668 0.000000 4.033304 5.147781 2.759497 6.073896 5.152207 2.839915 2.310659 4.150391 4.722132 4.494900 6.418376 6.801476 6.057639 8.225266 9.229822 8.396608 9.811807 10.298308 10.350403 9.871693 7.549978 8.180365 7.998297 9.250777 10.026679 9.214145 9.522411 5.339961 6.028986 4.874481 4.820655 4.953211 6.256472 4.065635 7.048269 3.073778 6.755422 4.805421 7.823230 4.594424 6.135614 6.853495 2.096134 1.093283 1.814391 0.000000 4.284185 5.657488 3.258755 6.375273 6.005547 3.922896 3.648069 5.269227 6.018655 4.365280 7.396434 7.979497 7.403155 9.453643 10.351882 9.807043 11.251539 11.708156 11.724261 11.413815 8.359984 9.044500 8.571511 9.702179 10.599786 9.609241 9.813988 6.398335 6.698001 5.924214 5.571864 6.255147 7.631260 5.443224 8.362041 4.364531 8.229228 6.261953 9.315530 6.006721 7.632679 8.362157 1.985328 1.098621 1.805190 1.806138 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2848,-3.0026,.7666;-.8377,-2.0561,.8002;1.0953,-3.1008,-.3204;-1.7905,-2.4949,1.207;-1.12,-1.4025,-.5004;.8762,-2.3078,-1.5151;1.5426,-2.4035,-2.3645;-.1689,-1.4422,-1.5446;-.3752,-.7924,-2.4051;.4567,-3.5957,1.6619;-1.9561,-.2313,-.3902;-1.5082,1.0255,-.2601;.1792,1.4544,-.0563;-2.3585,2.2429,-.2653;-3.466,2.4093,.1804;-1.6385,3.2352,-.888;-2.286,4.5347,-.9876;-3.2175,4.4397,-1.5546;-2.4774,4.9253,.0169;-1.5365,5.1277,-1.523;-3.4228,-.5879,-.515;-4.1269,-.4367,-1.4798;-3.8325,-1.163,.6561;-5.2414,-1.5269,.7376;-5.849,-.6164,.6933;-5.4968,-2.2114,-.0769;-5.2996,-2.0085,1.7198;.7423,.2797,1.1388;-.4784,-.6454,1.9919;2.0422,.1684,1.4079;2.4084,-.5602,2.1464;3.0984,.9681,.7609;3.1209,2.366,.8817;4.1065,.3104,.0364;2.3477,2.8793,1.4537;4.0903,-.7745,-.0533;4.1438,3.0995,.2739;5.1217,1.0516,-.5722;4.1605,4.1844,.3683;5.9005,.5428,-1.1378;5.1424,2.4457,-.4545;5.9358,3.0204,-.9285;2.1281,-3.9993,-.1904;2.9677,-4.2571,-1.3416;2.3718,-4.653,-2.1688;3.5145,-3.3533,-1.6237;3.6502,-5.0234,-.9494; 0.2043428 0.1382005 0.0951283 -88.86247 -88.82798 -19.18069 -19.18003 -19.15961 -19.13723 -19.13387 -14.37882 -10.32870 -10.32476 -10.26336 -10.25802 -10.25005 -10.24973 -10.24872 -10.24778 -10.24386 -10.23940 -10.23216 -10.20057 -10.19691 -10.19474 -10.19391 -10.19385 -10.19342 -10.19326 -10.18950 -10.17473 -7.95752 -7.92432 -5.92674 -5.92223 -5.91689 -5.89350 -5.88955 -5.88304 -1.09520 -1.09174 -1.04344 -1.01302 -1.01087 -0.97035 -0.86453 -0.84973 -0.82665 -0.79603 -0.78318 -0.75887 -0.74311 -0.74178 -0.72658 -0.71200 -0.70528 -0.68286 -0.64850 -0.63404 -0.60999 -0.60571 -0.59737 -0.58444 -0.56213 -0.54765 -0.53577 -0.52839 -0.52258 -0.51379 -0.50543 -0.48659 -0.48295 -0.47718 -0.47508 -0.47358 -0.47184 -0.46250 -0.45808 -0.45214 -0.45013 -0.43992 -0.43434 -0.43321 -0.42935 -0.42635 -0.41712 -0.41325 -0.40869 -0.39456 -0.39080 -0.38375 -0.37392 -0.36930 -0.36454 -0.36002 -0.35716 -0.35157 -0.34230 -0.33493 -0.33336 -0.31785 -0.31040 -0.30868 -0.30500 -0.29299 -0.28214 -0.26200 -0.25930 -0.25196 -0.22457 -0.21567 -0.18649 -0.06368 -0.03804 -0.02765 -0.01617 -0.00366 0.00705 0.02292 0.04555 0.05030 0.06125 0.06735 0.06823 0.07255 0.07731 0.08433 0.09442 0.09853 0.10318 0.10845 0.11176 0.11489 0.11748 0.11982 0.12058 0.12716 0.12823 0.13226 0.13549 0.13664 0.14169 0.14401 0.14782 0.15089 0.16235 0.16416 0.18438 0.19238 0.21801 0.22312 0.23909 0.24228 0.25749 0.26483 0.28195 0.28608 0.28840 0.29464 0.30409 0.31059 0.31590 0.32539 0.32647 0.33928 0.34644 0.35642 0.37008 0.38656 0.39100 0.40294 0.41380 0.41461 0.41721 0.41783 0.42102 0.42349 0.43042 0.43285 0.43594 0.43871 0.44593 0.44657 0.44940 0.45556 0.45693 0.46670 0.47165 0.47245 0.47568 0.48170 0.48712 0.49655 0.50627 0.51405 0.52247 0.52370 0.52803 0.53299 0.54028 0.54716 0.55212 0.55850 0.56458 0.56816 0.58125 0.58262 0.58630 0.59570 0.60004 0.60215 0.61087 0.61439 0.62520 0.62654 0.62977 0.63112 0.63337 0.63686 0.63809 0.64095 0.64369 0.64573 0.64785 0.64927 0.65377 0.65567 0.66095 0.66380 0.66528 0.66870 0.67332 0.67815 0.68289 0.68490 0.69005 0.69560 0.70164 0.70391 0.71047 0.72013 0.72277 0.73547 0.73955 0.74322 0.75322 0.75426 0.76273 0.76865 0.77578 0.78841 0.79591 0.79875 0.80212 0.81750 0.82275 0.82890 0.84013 0.84800 0.85912 0.86294 0.87607 0.88291 0.88928 0.90946 0.91374 0.92383 0.93373 0.95280 0.96240 0.96797 0.98446 1.00760 1.01265 1.01904 1.02565 1.03385 1.04394 1.04753 1.05392 1.07277 1.08326 1.08827 1.10311 1.11010 1.11471 1.12068 1.12995 1.14723 1.15296 1.17068 1.19154 1.19895 1.20511 1.21296 1.22473 1.22843 1.23776 1.24285 1.25030 1.26467 1.27156 1.27502 1.27940 1.28871 1.29559 1.30239 1.30979 1.32366 1.33412 1.35340 1.36506 1.36808 1.38682 1.39779 1.40555 1.44305 1.45834 1.46754 1.47737 1.48709 1.49250 1.49473 1.49737 1.51105 1.54572 1.55027 1.56055 1.57827 1.59716 1.60746 1.62375 1.64108 1.65241 1.65952 1.66202 1.67070 1.67763 1.68731 1.69200 1.70263 1.70812 1.71151 1.71898 1.72733 1.73513 1.73740 1.74154 1.74837 1.74903 1.75589 1.75904 1.76138 1.76540 1.76909 1.77188 1.77462 1.78584 1.79478 1.79829 1.80373 1.81141 1.81551 1.82525 1.83726 1.84321 1.85102 1.86348 1.86585 1.87906 1.88634 1.88993 1.90683 1.91051 1.91366 1.91798 1.92116 1.92689 1.93180 1.94687 1.95263 1.95635 1.95976 1.96712 1.97495 1.98001 1.98205 1.98816 1.99787 2.00070 2.02732 2.03962 2.04801 2.07842 2.08930 2.09079 2.09790 2.10253 2.10337 2.12322 2.12666 2.13463 2.14251 2.16013 2.17929 2.18478 2.19810 2.21999 2.24390 2.26255 2.27893 2.29012 2.29460 2.30278 2.30834 2.31682 2.32004 2.32278 2.32777 2.33355 2.34443 2.34973 2.35753 2.36567 2.37701 2.38711 2.39195 2.40713 2.41172 2.43976 2.44271 2.44678 2.49154 2.52788 2.54708 2.59008 2.60070 2.61653 2.61923 2.62932 2.63728 2.64268 2.65102 2.65268 2.65458 2.68011 2.68576 2.69113 2.69896 2.71052 2.72654 2.72821 2.73145 2.74399 2.76878 2.79282 2.79686 2.79940 2.80907 2.84793 2.85239 2.86197 2.86381 2.86608 2.87395 2.87469 2.88524 2.89506 2.91022 2.91608 2.94770 2.95155 2.96061 2.98408 2.99148 3.01235 3.03351 3.03799 3.07297 3.09290 3.09938 3.12953 3.13354 3.15807 3.20613 3.20991 3.24271 3.24888 3.35655 3.38850 3.39860 3.44410 3.59766 3.61444 3.62732 3.63805 3.65024 3.65137 1-A. 1.8957 -0.2809 -1.6528 2.5307 -165.4682 -155.4277 -176.6752 0.3749 -12.2700 0.3739 0.3888 10.4294 -10.8182 0.3749 -12.2700 0.3739 -35.4417 75.8549 -18.2420 -17.7985 -52.0139 1.3324 -4.7835 -9.8191 -32.6095 37.2034 -8001.9356 -4947.6935 -1262.4177 126.1832 -387.7741 -240.7555 -12.5124 -32.3885 -11.7873 -2047.8315 -1662.8828 -1048.5410 -69.9635 -47.7097 -76.0329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1339,3.0102,.4675;1.5643,1.6569,.8868;.8137,3.3062,-.8174;2.4185,1.6644,1.588;1.8898,.7791,-.2621;.9567,2.3167,-1.8638;.6949,2.5428,-2.8938;1.4404,1.0974,-1.5394;1.569,.3029,-2.2758;1.0223,3.7602,1.2489;2.0341,-.6114,.0309;1.0271,-1.495,-.0546;-.6566,-1.0268,-.3607;1.2655,-2.9587,.1523;2.0639,-3.4531,.9041;.4786,-3.6917,-.6772;.6234,-5.1228,-.5686;1.66,-5.4118,-.7863;.3516,-5.4503,.4436;-.0669,-5.5334,-1.3142;3.4466,-1.0063,.3865;4.2221,-1.5692,-.3371;3.7493,-.5588,1.6254;5.0797,-.8796,2.0913;5.179,-1.9694,2.1813;5.8303,-.4915,1.3908;5.1606,-.3961,3.0714;-.9036,.457,.6353;.2111,.8359,1.9485;-1.9683,1.2462,.3943;-2.0983,2.1494,.9993;-2.9838,1.0193,-.6626;-3.772,-.1427,-.6891;-3.1776,1.9983,-1.6522;-3.6373,-.9034,.0817;-2.5686,2.9046,-1.6328;-4.7293,-.3241,-1.6913;-4.1316,1.8117,-2.6546;-5.338,-1.231,-1.7025;-4.2713,2.5757,-3.4226;-4.9097,.65,-2.6765;-5.657,.5058,-3.4596;.3463,4.5652,-1.0738;.1035,4.9484,-2.4331;1.0224,4.8759,-3.0335;-.6964,4.3387,-2.879;-.2194,5.996,-2.3786; 0.000000 1.480789 0.000000 1.356916 2.487589 0.000000 2.171858 1.105155 3.325170 0.000000 2.466139 1.482041 2.802226 2.118034 0.000000 2.438711 2.893162 1.447139 3.804858 2.408402 0.000000 3.422018 3.979238 2.215491 4.881528 3.385949 1.086616 0.000000 2.789427 2.493019 2.406791 3.325519 1.391025 1.351264 2.116443 0.000000 3.878778 3.440264 3.422986 4.183806 2.093971 2.144808 2.482563 1.090863 0.000000 1.088797 2.202045 2.125921 2.541014 3.452948 3.431735 4.330362 3.878198 4.967454 0.000000 3.757288 2.469445 4.190017 2.784126 1.428325 3.650289 4.505189 2.395525 2.524536 4.649528 0.000000 4.536619 3.332988 4.866030 3.823058 2.441053 4.219862 4.947245 3.015941 2.908556 5.414434 1.342450 0.000000 4.493244 3.700077 4.598322 4.527279 3.123314 4.005111 4.580916 3.209133 3.223114 5.322118 2.750618 1.774175 0.000000 5.978732 4.683194 6.355568 4.976335 3.812186 5.656011 6.314372 4.398252 4.077484 6.812183 2.472953 1.497411 2.773120 0.000000 6.544461 5.134321 7.086169 5.175156 4.393359 6.494432 7.228336 5.202536 4.946102 7.296255 2.972972 2.414152 3.858433 1.202858 0.000000 6.830463 5.677273 7.007237 6.130396 4.706538 6.143081 6.620317 4.960183 4.438563 7.715953 3.522672 2.348175 2.913832 1.358129 2.251743 0.000000 8.214644 6.997657 8.434756 7.344360 6.044007 7.558765 8.010772 6.348258 5.765963 9.075814 4.764712 3.686231 4.296377 2.369664 2.651759 1.442516 0.000000 8.531146 7.264643 8.759030 7.502406 6.217341 7.834947 8.285469 6.556328 5.906342 9.416769 4.883886 4.034592 4.977599 2.656021 2.618665 2.089645 1.097954 0.000000 8.496642 7.223464 8.858830 7.496713 6.455176 8.125066 8.668642 6.927466 6.478890 9.269930 5.139670 4.043387 4.607683 2.669833 2.670713 2.089263 1.098084 1.796157 0.000000 8.809718 7.694537 8.897232 8.149199 6.692085 7.935686 8.264426 6.803708 6.137051 9.701973 5.518209 4.369540 4.644019 3.248910 3.713372 2.023761 1.095937 1.809901 1.808889 0.000000 4.635513 3.299365 5.194129 3.103753 2.455988 4.722911 5.561363 3.487090 3.511028 5.416711 1.509109 2.507435 4.170694 2.936602 2.857701 4.141410 5.082119 4.896525 5.415807 5.977624 0.000000 5.581760 4.355399 5.967999 4.173167 3.310538 5.300365 5.990533 4.036625 3.781830 6.415378 2.416635 3.208335 4.908798 3.303266 3.122133 4.316725 5.062822 4.640248 5.536528 5.921615 1.200812 0.000000 4.573734 3.198244 5.433494 2.591329 2.968190 5.314259 6.274770 4.253265 4.551436 5.121716 2.342402 3.333043 4.855466 3.754833 3.426076 5.080768 5.951074 5.808078 6.071895 6.924757 1.351577 2.257438 0.000000 5.773792 4.499118 6.646776 3.715769 4.297064 6.546587 7.469324 5.507750 5.726678 6.220892 3.686771 4.626747 6.240080 4.757096 4.138526 6.061507 6.703608 6.365228 6.779437 7.729382 2.364184 2.666157 1.445624 0.000000 6.640521 5.281206 7.475240 4.601811 4.933833 7.249876 8.137794 6.101319 6.169349 7.139718 4.044525 4.739437 6.434602 4.517795 3.679207 5.764584 6.185416 5.748073 6.199990 7.241586 2.673926 2.723631 2.083936 1.098003 0.000000 5.930531 4.802939 6.668204 4.040680 4.458011 6.498495 7.344249 5.512045 5.677510 6.419825 4.034161 5.115346 6.740469 5.334593 4.815989 6.569470 7.238774 6.807405 7.450008 8.216772 2.637376 2.594912 2.095235 1.097597 1.798068 0.000000 5.882020 4.681938 6.908379 3.737035 4.815749 7.027693 8.010277 6.109903 6.479295 6.141838 4.366418 5.297645 6.783568 5.500850 4.861263 6.843486 7.495154 7.231428 7.454938 8.541233 3.243297 3.724956 2.027116 1.095867 1.807716 1.811654 0.000000 3.270890 2.755673 3.630057 3.660931 2.951687 3.628317 4.400034 3.260933 3.822515 3.872627 3.183883 2.830850 1.804035 4.075000 4.915984 4.565558 5.908891 6.560202 6.042190 6.354979 4.596474 5.596807 4.864375 6.301307 6.728734 6.842254 6.590724 0.000000 2.787912 1.905832 3.757080 2.385166 2.776337 4.157191 5.157123 3.707450 4.469068 3.114319 3.015806 3.179806 3.091138 4.328667 4.787361 5.240678 6.481676 6.972304 6.465343 7.161810 4.037555 5.205455 3.816848 5.163907 5.709949 5.800699 5.222640 1.763798 0.000000 3.569393 3.590332 3.667563 4.565530 3.941337 3.847127 4.425516 3.921765 4.531139 3.999290 4.427429 4.085089 2.730776 5.310162 6.213019 5.614093 6.943221 7.673864 7.087132 7.245554 5.864717 6.839783 6.120846 7.554650 8.038484 8.051763 7.790090 1.347019 2.708127 0.000000 3.386862 3.697296 3.621926 4.580792 4.401596 4.190252 4.807604 4.480396 5.252096 3.520706 5.063266 4.915298 3.743829 6.174603 6.980000 6.600678 7.921531 8.630505 8.004112 8.276765 6.409361 7.453971 6.474641 7.867060 8.445155 8.366038 7.966505 2.103334 2.821318 1.094833 0.000000 4.711272 4.846875 4.435594 5.887796 4.895924 4.318980 4.564191 4.510854 4.882921 5.216829 5.321603 4.772657 3.113413 5.877531 6.923524 5.846486 7.123593 7.933437 7.362314 7.202149 6.822988 7.663604 7.284204 8.729761 9.146062 9.175339 9.070666 2.515461 4.130251 1.483125 2.196134 0.000000 5.945317 5.847933 5.739346 6.839128 5.752264 5.457997 5.659146 5.424917 5.589463 6.478776 5.869360 5.026187 3.255035 5.832210 6.895935 5.537397 6.643411 7.568331 6.815940 6.571006 7.349200 8.128006 7.880370 9.307293 9.575804 9.831172 9.695206 3.215757 4.876493 2.521168 3.302385 1.404403 0.000000 4.909768 5.389671 4.282240 6.475065 5.394197 4.151930 4.102927 4.706335 5.078665 5.399985 6.066728 5.695127 4.144189 6.897066 7.982770 6.833295 8.144394 8.891678 8.504619 8.155820 7.554031 8.319348 8.078541 9.511985 10.013488 9.828567 9.877790 3.574735 5.079318 2.493171 2.866680 1.405442 2.421759 0.000000 6.183053 5.853227 6.191994 6.748047 5.787790 5.937978 6.284757 5.693343 5.841083 6.695102 5.679194 4.703744 3.015915 5.316686 6.299229 5.029001 6.031529 7.010037 6.059369 6.011083 7.091199 7.898677 7.554080 8.945661 9.125334 9.566564 9.305855 3.103256 4.617466 2.739426 3.539827 2.162882 1.091303 3.411425 0.000000 4.258087 4.998675 3.502330 6.064940 5.125869 3.581471 3.517305 4.398481 4.929688 4.683118 6.026247 5.897142 4.553004 7.229531 8.265347 7.328678 8.704037 9.368080 9.090828 8.806838 7.453574 8.234543 7.907427 9.310516 9.916082 9.550815 9.631504 3.729239 4.983240 2.686964 2.778418 2.160571 3.409550 1.092044 4.310795 0.000000 7.082036 7.083807 6.683358 8.111676 6.860936 6.271722 6.251930 6.333103 6.356304 7.642492 6.985165 6.098009 4.341787 6.802798 7.916646 6.284187 7.275900 8.217475 7.526662 7.001203 8.463304 9.138452 9.107260 10.527688 10.764649 11.001467 10.977177 4.545168 6.245138 3.799827 4.503282 2.431014 1.397751 2.793377 2.161379 3.885414 0.000000 6.237732 6.708862 5.483113 7.805455 6.561089 5.174114 4.887391 5.727171 5.909010 6.752544 7.148399 6.656290 5.039288 7.730765 8.875005 7.446554 8.663032 9.445240 9.079317 8.501130 8.638187 9.305125 9.276100 10.705783 11.152087 10.995883 11.135817 4.803943 6.403115 3.780877 4.195099 2.431735 2.795031 1.396341 3.886317 2.163611 2.418015 0.000000 8.036304 7.917442 7.694959 8.909219 7.639142 7.227427 7.214983 7.168945 7.098393 8.606778 7.598472 6.580233 4.874172 7.073314 8.155920 6.398340 7.208980 8.203070 7.401290 6.815100 9.032323 9.663001 9.700803 11.092505 11.235454 11.612309 11.563183 5.289400 6.956634 4.678453 5.405758 3.418710 2.159535 3.885656 2.486544 4.977689 1.092286 3.408790 0.000000 6.673730 7.312358 5.760065 8.407801 7.153803 5.461662 4.994391 6.193168 6.371031 7.158869 7.864080 7.482491 5.951442 8.606236 9.757132 8.329436 9.558787 10.292319 10.036719 9.374472 9.322383 9.941785 9.981906 11.392276 11.889926 11.602601 11.830728 5.683030 7.208937 4.651914 4.945415 3.420242 3.887354 2.159689 4.978640 2.492138 3.408253 1.092324 4.311342 0.000000 7.209799 7.458174 6.577945 8.539226 7.216657 6.152563 5.919601 6.466588 6.500345 7.763503 7.559001 6.835282 5.124793 7.691470 8.847961 7.202853 8.269396 9.136706 8.638821 7.971374 9.052802 9.684400 9.744041 11.174055 11.499613 11.540982 11.642350 5.201314 6.902797 4.293856 4.864539 2.810965 2.423325 2.422328 3.411695 3.413714 1.397118 1.398447 2.161025 2.161678 0.000000 8.234723 8.506684 7.529486 9.593471 8.200827 7.040430 6.694464 7.376291 7.325117 8.796287 8.519725 7.763670 6.079151 8.542286 9.712177 7.937664 8.915276 9.782825 9.317358 8.504365 9.997723 10.566566 10.745664 12.165854 12.464542 12.509175 12.668392 6.274117 7.986965 5.385812 5.936925 3.902943 3.413120 3.412015 4.313437 4.316163 2.162453 2.163398 2.491104 2.491176 1.091978 0.000000 2.326831 3.713017 1.367313 4.449075 4.168504 2.460174 2.743073 3.666045 4.594281 2.549562 5.555791 6.182919 5.725793 7.678443 8.435386 8.267478 9.705140 10.067307 10.129814 10.109984 6.541173 7.293587 6.717300 7.878416 8.755130 7.856217 8.060791 4.621777 4.802144 4.304433 4.013703 4.881777 6.266819 4.397834 6.863707 3.400986 7.074465 5.489247 8.142609 5.549530 6.747104 7.629546 0.000000 3.637564 4.897972 2.410753 5.684448 5.028634 2.824465 2.519691 4.173234 4.873680 3.976618 6.380417 6.930161 6.369848 8.399819 9.250102 8.824637 10.255472 10.605118 10.792083 10.542737 7.388151 7.989659 7.751905 8.899307 9.742092 8.775592 9.189017 5.531899 6.010221 5.098283 4.946088 5.301301 6.631804 4.480895 7.386614 3.458015 7.190653 5.274851 8.266107 5.074260 6.608215 7.346690 1.432991 0.000000 3.968705 5.101487 2.723741 5.798376 5.021664 2.814598 2.360137 4.084624 4.667475 4.425410 6.365910 7.032932 6.693606 8.461090 9.271541 8.902313 10.305750 10.549596 10.916518 10.606454 7.223148 7.684269 7.660110 8.709251 9.556635 8.455771 9.065856 6.057753 6.465327 5.819669 5.782403 6.045167 7.325941 5.275268 8.050989 4.329364 7.869152 6.008049 8.917415 5.784975 7.292214 7.993363 2.096238 1.100025 0.000000 4.039038 5.146296 2.756172 6.066974 5.119317 2.802095 2.271818 4.106844 4.667273 4.508679 6.358201 6.706674 5.927198 8.141897 9.090799 8.409250 9.828500 10.247195 10.390487 10.015194 7.509784 8.096652 8.002426 9.235637 9.995900 9.173862 9.598451 5.240289 6.033071 4.679259 4.668992 4.600340 5.859919 3.624778 6.700384 2.667383 6.278302 4.270489 7.345105 4.022965 5.603624 6.295749 2.096896 1.100125 1.807367 0.000000 4.341287 5.716029 3.277176 6.438576 6.012037 3.896822 3.609158 5.239785 5.968266 4.438445 7.385241 7.941625 7.319986 9.423248 10.260336 9.860663 11.296610 11.670736 11.802882 11.579457 8.373640 9.007045 8.645687 9.763921 10.648125 9.638236 9.975322 6.342886 6.748035 5.771289 5.453147 5.945913 7.291051 5.025929 8.083163 3.953696 7.794554 5.734948 8.881799 5.404293 7.118149 7.802441 2.017318 1.097613 1.795988 1.795651 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5566,-2.9193,.7131;-.6373,-2.0507,.8269;1.3831,-2.8823,-.3624;-1.5289,-2.5769,1.2135;-.9847,-1.3863,-.4515;1.0853,-2.0355,-1.4975;1.746,-1.9937,-2.3592;-.0478,-1.2995,-1.476;-.3315,-.6361,-2.2942;.7886,-3.5584,1.5634;-1.9337,-.322,-.3687;-1.5901,.9671,-.2192;.074,1.5032,.0822;-2.6236,2.05,-.2554;-3.7555,1.9707,.1439;-2.1292,3.1606,-.8609;-3.0401,4.275,-.9562;-3.9327,3.9816,-1.5241;-3.3322,4.606,.0493;-2.4767,5.0558,-1.4797;-3.3631,-.7788,-.5289;-4.0328,-.6576,-1.5182;-3.7649,-1.4265,.5872;-5.1266,-1.9113,.5651;-5.8141,-1.0574,.5029;-5.2778,-2.5773,-.2942;-5.2517,-2.4474,1.5126;.7329,.3015,1.2554;-.3639,-.7303,2.1738;2.0633,.2307,1.4535;2.4489,-.5116,2.1599;3.08,1.059,.7606;3.0851,2.4594,.8661;4.0755,.4284,-.0054;2.3234,2.9577,1.4681;4.0764,-.6606,-.087;4.0627,3.2134,.2108;5.0478,1.1851,-.6624;4.0586,4.302,.2999;5.8143,.6865,-1.2599;5.0437,2.5795,-.5559;5.8058,3.1703,-1.0683;2.5025,-3.6663,-.321;3.3393,-3.7376,-1.4821;2.7787,-4.1159,-2.3497;3.7845,-2.7576,-1.7094;4.1318,-4.449,-1.2167; 0.2151718 0.1324416 0.0955595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0699,2.913,.5368;1.5061,1.5458,.9162;.5866,3.2141,-.6947;2.398,1.5289,1.5507;1.7279,.6981,-.2513;.6153,2.2172,-1.7468;.2285,2.4072,-2.7444;1.1672,1.0164,-1.4706;1.2294,.2196,-2.2097;1.041,3.6669,1.3241;1.9609,-.6768,.0093;.9654,-1.5908,.008;-.7571,-1.1987,-.1885;1.3088,-3.0309,.2207;2.2094,-3.4103,.9245;.4304,-3.8348,-.3924;.625,-5.235,-.1814;1.622,-5.5412,-.5315;.5373,-5.4805,.8877;-.1571,-5.7457,-.755;3.4034,-1.0316,.2631;4.1108,-1.6037,-.5216;3.8135,-.5234,1.4327;5.1867,-.7668,1.7598;5.3582,-1.8479,1.867;5.848,-.378,.9716;5.3755,-.2543,2.7102;-.9133,.346,.7529;.2052,.7138,2.0724;-1.8745,1.2305,.4051;-1.917,2.1517,.9904;-2.7969,1.1103,-.7476;-3.6469,.0047,-.9135;-2.8268,2.1353,-1.7094;-3.6387,-.7929,-.1671;-2.1658,2.9975,-1.5815;-4.4981,-.0776,-2.0179;-3.6745,2.0514,-2.8141;-5.1556,-.9438,-2.1323;-3.6819,2.8538,-3.5574;-4.5133,.9433,-2.9716;-5.18,.8778,-3.8358;.0794,4.4586,-.9032;-.3241,4.8442,-2.2018;.5064,4.7824,-2.9268;-1.1693,4.2353,-2.5694;-.6523,5.8889,-2.1308; 0.000000 1.484435 0.000000 1.356717 2.494696 0.000000 2.169735 1.094714 3.341074 0.000000 2.441338 1.459736 2.798140 2.094382 0.000000 2.430081 2.887105 1.449644 3.811158 2.404589 0.000000 3.424873 3.971623 2.231724 4.891405 3.374139 1.086729 0.000000 2.763375 2.468147 2.401880 3.302381 1.379285 1.350105 2.106655 0.000000 3.850089 3.406845 3.416925 4.149783 2.076764 2.140497 2.464346 1.088591 0.000000 1.090425 2.209457 2.118264 2.542395 3.430396 3.422425 4.335854 3.853753 4.940359 0.000000 3.736153 2.443180 4.186053 2.726158 1.418566 3.642692 4.482687 2.384683 2.502524 4.630582 0.000000 4.535976 3.309865 4.870784 3.763541 2.426413 4.207465 4.909462 3.004085 2.875054 5.420421 1.351417 0.000000 4.557478 3.724851 4.640590 4.518718 3.126790 3.997519 4.528413 3.202081 3.169100 5.403269 2.774654 1.777457 0.000000 5.957091 4.633396 6.352881 4.873012 3.781957 5.647463 6.287368 4.388700 4.059431 6.793303 2.451852 1.495621 2.791405 0.000000 6.436860 5.005736 7.009833 4.982248 4.300333 6.430038 7.157359 5.139868 4.894939 7.184075 2.893364 2.387014 3.863870 1.204316 0.000000 6.841503 5.640975 7.057157 6.034590 4.717057 6.204483 6.673488 5.023927 4.514418 7.719776 3.532296 2.341437 2.898366 1.339369 2.253754 0.000000 8.191670 6.925273 8.464722 7.203660 6.035045 7.614774 8.070199 6.405865 5.850792 9.037821 4.753713 3.664911 4.266282 2.342494 2.657581 1.429234 0.000000 8.539366 7.234310 8.817852 7.411086 6.246478 7.917277 8.367537 6.640105 6.013153 9.411178 4.906146 4.040800 4.963331 2.639295 2.646923 2.085923 1.100130 0.000000 8.417733 7.092812 8.837563 7.282349 6.394466 8.136382 8.689226 6.940291 6.524139 9.171620 5.086627 4.010825 4.600763 2.653447 2.661360 2.087624 1.100436 1.787260 0.000000 8.840122 7.663206 8.990803 8.047605 6.732665 8.061471 8.400896 6.927572 6.294709 9.713630 5.546518 4.370977 4.621196 3.235943 3.724985 2.031745 1.096212 1.804707 1.803114 0.000000 4.591309 3.266379 5.184354 3.037203 2.462454 4.729465 5.563317 3.492961 3.522387 5.364893 1.507101 2.514298 4.188286 2.895937 2.742550 4.138512 5.058235 4.913486 5.328942 5.994777 0.000000 5.546893 4.332546 5.971682 4.128084 3.324052 5.321552 6.008373 4.053439 3.804874 6.372532 2.400635 3.189620 4.895983 3.230860 2.995005 4.305793 5.044975 4.658122 5.457519 5.951904 1.201418 0.000000 4.487665 3.142078 5.376568 2.495885 2.945786 5.277163 6.236095 4.219388 4.527411 5.025623 2.341387 3.358670 4.896396 3.745667 3.341517 5.073707 5.913617 5.817226 5.966860 6.915554 1.339528 2.252702 0.000000 5.655530 4.427964 6.559931 3.618135 4.260702 6.488281 7.412530 5.456338 5.691276 6.085568 3.671296 4.643983 6.269821 4.746862 4.068174 6.055356 6.673938 6.383780 6.678019 7.724645 2.343081 2.657541 1.432426 0.000000 6.544118 5.221121 7.413100 4.501722 4.914087 7.216615 8.104618 6.075235 6.159708 7.024636 4.045325 4.776839 6.484048 4.528495 3.639281 5.773765 6.170184 5.775235 6.115182 7.244786 2.657056 2.705748 2.080616 1.099848 0.000000 5.818107 4.749376 6.584981 3.984263 4.430446 6.442521 7.290077 5.460678 5.640053 6.292266 4.015638 5.122395 6.756224 5.310919 4.736732 6.569718 7.224895 6.839444 7.365169 8.237429 2.627743 2.598087 2.091146 1.099851 1.789494 0.000000 5.770129 4.629436 6.823256 3.659245 4.794029 6.973715 7.957904 6.066627 6.451445 6.007088 4.374176 5.341968 6.848569 5.517686 4.813842 6.848401 7.465605 7.249100 7.351347 8.530721 3.237488 3.723542 2.035730 1.096182 1.802962 1.805885 0.000000 3.251045 2.705436 3.545581 3.605549 2.847492 3.476491 4.216967 3.117959 3.658451 3.895322 3.140061 2.799258 1.815762 4.077322 4.887796 4.538374 5.864034 6.537384 6.005924 6.320975 4.557623 5.537780 4.853957 6.281899 6.736929 6.803489 6.613676 0.000000 2.818297 1.929128 3.748891 2.396844 2.778249 4.124878 5.105861 3.683765 4.430608 3.159014 3.045131 3.186042 3.113755 4.320812 4.726779 5.178415 6.375236 6.921944 6.315309 7.060498 4.068015 5.230035 3.867818 5.206299 5.758292 5.851961 5.298720 1.768447 0.000000 3.393776 3.433458 3.346836 4.433410 3.700162 3.435507 3.965583 3.579868 4.182429 3.909058 4.301621 4.022711 2.738964 5.322232 6.203556 5.621865 6.956505 7.678417 7.147498 7.277467 5.743967 6.686861 6.040299 7.462197 7.995303 7.908527 7.751162 1.351675 2.715145 0.000000 3.115605 3.477054 3.199441 4.395521 4.115816 3.729425 4.314708 4.105778 4.886024 3.340200 4.899031 4.824889 3.736376 6.152803 6.925792 6.577266 7.899192 8.603565 8.017754 8.277185 6.242505 7.261045 6.339584 7.718284 8.348247 8.166694 7.869387 2.079448 2.782433 1.092274 0.000000 4.455532 4.633934 3.984634 5.695964 4.570569 3.723801 3.849944 4.030584 4.375175 5.055463 5.138370 4.692775 3.131322 5.911315 6.949419 5.915715 7.231333 7.988480 7.565033 7.346604 6.637277 7.425154 7.149853 8.576035 9.060502 8.938985 8.978143 2.526556 4.137901 1.481187 2.208912 0.000000 5.728015 5.681187 5.317068 6.703424 5.459657 4.873997 4.913521 4.950700 5.050215 6.355713 5.723909 4.966760 3.213280 5.921175 7.024004 5.624749 6.799951 7.659266 7.130192 6.728329 7.222596 7.932354 7.838479 9.261448 9.604966 9.687823 9.726388 3.219634 4.925160 2.526394 3.350663 1.404407 0.000000 4.564474 5.100476 3.720882 6.188228 4.993695 3.443257 3.237237 4.154620 4.513609 5.148573 5.812347 5.587009 4.208676 6.893326 7.940678 6.927220 8.280738 8.950319 8.721406 8.375430 7.261948 7.970016 7.812517 9.201829 9.780127 9.421096 9.618801 3.595261 5.051331 2.489304 2.849019 1.405953 2.417773 0.000000 6.033245 5.754248 5.847008 6.691973 5.570470 5.445354 5.642454 5.297995 5.375443 6.634202 5.603538 4.676049 2.910151 5.443983 6.499429 5.085427 6.157247 7.096082 6.365997 6.082537 7.059305 7.799815 7.626772 9.033341 9.284115 9.563812 9.477609 3.093755 4.696911 2.744765 3.602001 2.160425 1.092336 3.407632 0.000000 3.868389 4.672143 2.899931 5.726793 4.713620 2.893251 2.726436 3.878945 4.431563 4.378900 5.749845 5.777913 4.640444 7.187659 8.153691 7.405082 8.804687 9.399998 9.234755 9.008942 7.117103 7.854345 7.565395 8.910351 9.590706 9.062820 9.266373 3.748153 4.918191 2.674664 2.718843 2.157615 3.405393 1.093873 4.305409 0.000000 6.817097 6.877068 6.200051 7.929135 6.518081 5.611250 5.389075 5.795823 5.738369 7.474742 6.796067 6.020335 4.312660 6.888634 8.047044 6.406938 7.497820 8.337605 7.936588 7.250223 8.279336 8.870198 9.010462 10.418304 10.741181 10.773552 10.948717 4.550557 6.283147 3.803314 4.547705 2.432859 1.396787 2.790225 2.162300 3.884062 0.000000 5.871947 6.403789 4.899058 7.496599 6.130675 4.423665 3.919754 5.130106 5.269585 6.478437 6.868155 6.539051 5.095953 7.737753 8.855926 7.573810 8.860477 9.534721 9.390021 8.798075 8.310906 8.900897 8.985277 10.362588 10.895266 10.531465 10.850660 4.822427 6.381152 3.778475 4.191993 2.434404 2.793227 1.394960 3.885555 2.165685 2.417630 0.000000 7.794585 7.737482 7.233782 8.759819 7.322284 6.591128 6.371115 6.652601 6.490513 8.461833 7.436483 6.516638 4.815639 7.188945 8.346889 6.525972 7.458923 8.344704 7.881097 7.066783 8.888339 9.428407 9.660790 11.051801 11.285009 11.446982 11.611600 5.290090 7.011791 4.683088 5.460920 3.420517 2.158982 3.883653 2.487115 4.977481 1.093444 3.410209 0.000000 6.272548 6.974105 5.152179 8.050608 6.696491 4.706300 4.018866 5.589642 5.733702 6.840728 7.551582 7.352840 6.027188 8.591273 9.697067 8.465552 9.765977 10.380892 10.345085 9.707092 8.938348 9.476869 9.617034 10.955936 11.543525 11.035184 11.444624 5.703701 7.168229 4.647870 4.928472 3.423142 3.886984 2.159241 4.979312 2.494575 3.410150 1.093762 4.315534 0.000000 6.881896 7.190980 6.029100 8.280053 6.812654 5.424495 4.967759 5.875864 5.837967 7.531351 7.309205 6.731720 5.142280 7.738287 8.906586 7.343171 8.506322 9.254384 9.037009 8.284371 8.777114 9.320070 9.533337 10.927015 11.342339 11.164718 11.467575 5.214252 6.910775 4.295075 4.888601 2.814270 2.422266 2.420398 3.412349 3.415046 1.397119 1.398709 2.162825 2.164347 0.000000 7.894471 8.229875 6.969845 9.320072 7.784594 6.304222 5.725508 6.774950 6.645084 8.550111 8.257920 7.657400 6.097336 8.592892 9.780170 8.095843 9.187982 9.919135 9.768717 8.865157 9.701674 10.171553 10.516848 11.894693 12.288423 12.095680 12.472006 6.288386 7.995902 5.388496 5.963403 3.907730 3.413611 3.411803 4.315798 4.319697 2.163943 2.165134 2.494129 2.495242 1.093459 0.000000 2.333089 3.718857 1.359990 4.469981 4.157446 2.454149 2.760569 3.654351 4.582435 2.551916 5.544796 6.181492 5.763333 7.672466 8.354453 8.316572 9.735695 10.124949 10.109533 10.208097 6.523170 7.290394 6.649848 7.776961 8.678250 7.757902 7.957228 4.543239 4.784729 3.993706 3.590650 4.416832 5.807113 3.807027 6.476376 2.763331 6.540092 4.851544 7.622395 4.875161 6.142338 7.005935 0.000000 3.629380 4.893949 2.399586 5.699336 5.020519 2.826770 2.557088 4.172608 4.878509 3.960020 6.371104 6.924992 6.384196 8.399481 9.183075 8.897681 10.323362 10.697376 10.811389 10.689530 7.382071 8.004183 7.690289 8.806044 9.676156 8.685451 9.088926 5.413940 5.967379 4.717875 4.469569 4.708675 6.010118 3.720738 6.848549 2.680865 6.455991 4.404472 7.539769 4.132047 5.775703 6.479303 1.413508 0.000000 3.975901 5.122766 2.729091 5.849001 5.033064 2.825679 2.398364 4.091420 4.674986 4.427172 6.366942 7.031448 6.698391 8.461498 9.211527 8.982506 10.387392 10.656383 10.948862 10.770173 7.236708 7.717424 7.621867 8.640709 9.512124 8.388050 8.991757 5.936036 6.452603 5.420855 5.304480 5.398632 6.643032 4.427113 7.475348 3.483755 7.034957 4.995091 8.091851 4.653942 6.319667 6.957531 2.093365 1.104141 0.000000 4.051006 5.151726 2.764179 6.084858 5.126367 2.816809 2.307939 4.126519 4.691366 4.513079 6.369947 6.718941 5.947082 8.168424 9.059716 8.510345 9.930169 10.369437 10.452812 10.194936 7.528174 8.134340 7.968110 9.173979 9.964726 9.113974 9.532363 5.121483 5.986396 4.286451 4.191959 3.966604 5.174818 2.810132 6.095179 1.871135 5.475959 3.332442 6.550126 3.032779 4.709717 5.381641 2.094123 1.104617 1.798648 0.000000 4.351774 5.727616 3.279049 6.470549 6.011930 3.903347 3.643489 5.242931 5.973960 4.443119 7.383585 7.945974 7.349756 9.430721 10.198043 9.937118 11.365420 11.763461 11.823314 11.726135 8.370996 9.023133 8.588384 9.671081 10.581478 9.547467 9.874718 6.253601 6.721959 5.442937 5.030734 5.417394 6.713702 4.358396 7.577650 3.309519 7.099450 4.932225 8.183217 4.519452 6.330366 6.965484 2.021964 1.097410 1.789063 1.787197 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7616,-2.8009,.7061;-.4998,-2.0222,.783;1.7019,-2.5829,-.2473;-1.3711,-2.6227,1.0635;-.7824,-1.3131,-.4612;1.433,-1.6577,-1.3304;2.1591,-1.4409,-2.1094;.2207,-1.065,-1.3748;-.0565,-.363,-2.1592;.9729,-3.4952,1.52;-1.8607,-.3921,-.4253;-1.68,.9215,-.1641;-.1229,1.6502,.2873;-2.862,1.8363,-.2173;-3.9792,1.5095,.0916;-2.4985,3.0797,-.5576;-3.5475,4.0504,-.5569;-4.3426,3.7572,-1.2584;-3.984,4.1468,.4486;-3.092,4.998,-.8671;-3.21,-.9939,-.7225;-3.8089,-.8438,-1.7531;-3.5926,-1.8046,.2729;-4.8489,-2.4646,.0783;-5.656,-1.7196,.0196;-4.8385,-3.0521,-.8514;-4.9948,-3.1176,.9465;.6033,.3794,1.3618;-.43,-.7573,2.2379;1.9489,.2895,1.4526;2.3371,-.5015,2.0981;2.9319,1.0902,.6868;2.9464,2.494,.726;3.8848,.427,-.1063;2.2167,3.0191,1.3464;3.8754,-.6664,-.1377;3.8841,3.2158,-.0161;4.8191,1.1481,-.85;3.8841,4.3084,.0262;5.5501,.6182,-1.4674;4.8211,2.5462,-.8071;5.5547,3.1122,-1.3877;2.8853,-3.2462,-.1512;3.84,-3.1329,-1.1874;3.4365,-3.4701,-2.1583;4.2147,-2.0991,-1.2923;4.6808,-3.7818,-.9111; 0.2325770 0.1329226 0.0984155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.15,2.9359,.5437;1.4362,1.5254,.9077;.7477,3.3165,-.6969;2.299,1.4269,1.5652;1.6291,.7056,-.2563;.7275,2.3375,-1.7704;.409,2.5595,-2.7847;1.1585,1.0885,-1.4877;1.1961,.3038,-2.2405;1.1878,3.683,1.339;1.8713,-.6666,-.0181;.8739,-1.5923,-.0047;-.869,-1.28,-.1591;1.2726,-3.0143,.2283;2.256,-3.3115,.8622;.399,-3.8632,-.2899;.6575,-5.2389,-.0609;1.6381,-5.5296,-.4705;.6645,-5.4663,1.0176;-.1387,-5.8078,-.5554;3.3159,-1.019,.2276;3.9949,-1.6142,-.5675;3.7565,-.4856,1.3646;5.1305,-.7006,1.6559;5.335,-1.7767,1.7696;5.7718,-.3163,.847;5.3524,-.1769,2.5933;-1.0413,.3008,.7324;.0635,.7146,2.0539;-2.0594,1.128,.3949;-2.1406,2.0207,1.0171;-2.9901,.9704,-.7392;-3.6433,-.2411,-1.019;-3.2373,2.0708,-1.5766;-3.475,-1.0999,-.3643;-2.7427,3.0158,-1.3459;-4.4972,-.3544,-2.1175;-4.0877,1.9615,-2.675;-4.9968,-1.3064,-2.3188;-4.2608,2.8296,-3.3185;-4.7195,.7443,-2.9516;-5.3911,.656,-3.8106;.4388,4.6187,-.9077;.3115,5.1339,-2.1999;1.2347,5.0132,-2.7989;-.5208,4.6808,-2.7703;.1052,6.2081,-2.1085; 0.000000 1.484571 0.000000 1.358586 2.501364 0.000000 2.154248 1.089255 3.330809 0.000000 2.417394 1.436685 2.790692 2.070495 0.000000 2.427222 2.886818 1.452988 3.798026 2.401786 0.000000 3.430626 3.969706 2.246520 4.876195 3.364368 1.086141 0.000000 2.745795 2.450651 2.399607 3.276506 1.372751 1.351191 2.099545 0.000000 3.831638 3.385340 3.414678 4.118368 2.070228 2.139292 2.450337 1.088037 0.000000 1.091844 2.214298 2.114912 2.525061 3.406572 3.419115 4.344417 3.836981 4.922553 0.000000 3.716649 2.418861 4.193807 2.659402 1.413559 3.661036 4.494481 2.397497 2.517207 4.607334 0.000000 4.569633 3.296747 4.959005 3.689335 2.431898 4.310787 5.018261 3.076902 2.949224 5.452786 1.360923 0.000000 4.726964 3.784475 4.902173 4.509644 3.192615 4.269884 4.823860 3.389119 3.332449 5.577302 2.811663 1.777327 0.000000 5.959789 4.593120 6.419559 4.750243 3.768220 5.738822 6.394709 4.448696 4.136504 6.789285 2.435370 1.495102 2.782859 0.000000 6.352453 4.905989 6.973910 4.790386 4.216693 6.416980 7.154039 5.107460 4.880579 7.091568 2.813961 2.370048 3.864598 1.207094 0.000000 6.891072 5.616668 7.199732 5.919189 4.731645 6.383523 6.890329 5.150877 4.669514 7.760221 3.529906 2.337499 2.880612 1.323801 2.253910 0.000000 8.211852 6.877442 8.579466 7.054843 6.026498 7.767187 8.264177 6.505587 5.980129 9.046563 4.730860 3.653391 4.244094 2.326087 2.668714 1.418322 0.000000 8.540006 7.191177 8.893723 7.278333 6.238901 8.025655 8.503020 6.713018 6.112056 9.399436 4.889635 4.037754 4.943825 2.636063 2.660509 2.084397 1.101704 0.000000 8.429539 7.034995 8.948988 7.105465 6.375383 8.287137 8.884669 7.034644 6.647676 9.169889 5.056340 4.012059 4.610988 2.646703 2.683331 2.085611 1.102171 1.779336 0.000000 8.906180 7.641705 9.168331 7.923356 6.755624 8.280852 8.676522 7.078901 6.478626 9.768452 5.546244 4.370190 4.603330 3.226385 3.738417 2.034900 1.096459 1.800429 1.798867 0.000000 4.520197 3.235658 5.123181 2.967436 2.460400 4.685940 5.507323 3.469612 3.512105 5.279468 1.507142 2.519172 4.210822 2.855896 2.604115 4.106780 4.995725 4.862943 5.237580 5.956481 0.000000 5.480097 4.310430 5.905319 4.083236 3.327923 5.266765 5.932551 4.024473 3.782974 6.290852 2.389460 3.171466 4.892437 3.162976 2.819332 4.250364 4.953063 4.571073 5.333153 5.888376 1.203128 0.000000 4.378855 3.104280 5.268645 2.412929 2.927795 5.193545 6.139704 4.166886 4.491704 4.896542 2.344928 3.377786 4.934381 3.722242 3.238730 5.041679 5.850562 5.770408 5.872669 6.869101 1.330931 2.250238 0.000000 5.505012 4.377467 6.393860 3.542815 4.230055 6.352628 7.255404 5.372128 5.627638 5.904305 3.664124 4.655264 6.294723 4.719546 3.963474 6.014571 6.599260 6.327569 6.562308 7.664027 2.331133 2.658577 1.420848 0.000000 6.420709 5.181410 7.284750 4.418367 4.898930 7.119506 7.988186 6.021837 6.126989 6.869703 4.052853 4.804562 6.515828 4.517739 3.557963 5.740991 6.100467 5.724494 5.999317 7.184464 2.651160 2.698988 2.079076 1.101252 0.000000 5.659491 4.710913 6.389250 3.951560 4.407198 6.272051 7.086645 5.357884 5.554692 6.103234 4.010632 5.132600 6.785379 5.282480 4.618674 6.537601 7.156229 6.782519 7.255054 8.188852 2.628495 2.615905 2.087551 1.101527 1.781783 0.000000 5.616918 4.590754 6.650691 3.598866 4.770903 6.837630 7.800559 5.987005 6.393076 5.815064 4.379193 5.367511 6.891882 5.503508 4.733930 6.814550 7.396634 7.199689 7.241351 8.471933 3.233132 3.728252 2.037614 1.096489 1.799565 1.801394 0.000000 3.432335 2.769195 3.786529 3.622075 2.876235 3.679773 4.424392 3.223139 3.720734 4.095835 3.159524 2.792004 1.823084 4.074149 4.892622 4.523200 5.848413 6.528450 6.020929 6.307788 4.580647 5.542635 4.902816 6.320352 6.785982 6.841997 6.676109 0.000000 2.897530 1.963633 3.847784 2.396653 2.790815 4.207179 5.190000 3.725887 4.460202 3.253742 3.077210 3.196290 3.121753 4.324265 4.736666 5.153868 6.345755 6.916795 6.295920 7.027802 4.113287 5.267958 3.943901 5.275939 5.837487 5.924909 5.390532 1.771495 0.000000 3.686574 3.555328 3.723102 4.522709 3.769349 3.730720 4.272254 3.728397 4.268808 4.238347 4.340711 4.020464 2.742781 5.318766 6.208871 5.605870 6.937376 7.664525 7.161935 7.259301 5.790676 6.715722 6.113052 7.525197 8.062554 7.976139 7.840294 1.354496 2.725807 0.000000 3.448179 3.612665 3.599938 4.512598 4.190761 4.012087 4.609223 4.245908 4.969247 3.734328 4.938522 4.815126 3.727691 6.133855 6.912770 6.540596 7.854542 8.573200 7.995318 8.232002 6.295813 7.305390 6.417089 7.789906 8.418542 8.252124 7.966089 2.060963 2.763897 1.091186 0.000000 4.759156 4.755278 4.413329 5.787368 4.651955 4.093041 4.273530 4.217258 4.496889 5.397431 5.180041 4.694380 3.146437 5.914791 6.958451 5.920473 7.233281 7.983882 7.607494 7.355775 6.682675 7.449815 7.215466 8.629754 9.118556 8.996831 9.056419 2.532134 4.146270 1.475566 2.215785 0.000000 5.959116 5.712636 5.660517 6.691167 5.410791 5.130094 5.232786 5.004513 5.020800 6.655702 5.620842 4.822827 3.084774 5.780418 6.911437 5.476519 6.662845 7.494182 7.071680 6.594331 7.112666 7.773778 7.778117 9.184001 9.526006 9.598569 9.694093 3.183008 4.908832 2.526344 3.394090 1.404493 0.000000 4.949025 5.320850 4.266896 6.398205 5.223958 3.978533 3.872184 4.505163 4.818524 5.539124 6.001705 5.726403 4.341294 7.032515 8.068048 7.077576 8.420181 9.097265 8.874866 8.527409 7.466415 8.179424 8.006262 9.388849 9.974258 9.630025 9.809355 3.645120 5.090757 2.482593 2.816538 1.404755 2.412600 0.000000 6.205101 5.712321 6.119432 6.591472 5.415183 5.608458 5.859683 5.246084 5.225887 6.893454 5.375040 4.391435 2.620313 5.153289 6.264159 4.759180 5.856719 6.765900 6.173415 5.773317 6.817173 7.490381 7.460697 8.848474 9.090010 9.358724 9.355348 3.014609 4.654158 2.746673 3.664363 2.159163 1.093011 3.402951 0.000000 4.327852 4.976302 3.562986 6.034764 5.063342 3.561277 3.494475 4.353643 4.865092 4.806560 6.050780 6.009434 4.834625 7.413724 8.360428 7.635894 9.019571 9.642717 9.441493 9.233686 7.447315 8.212075 7.864272 9.209222 9.895659 9.402615 9.552006 3.819038 4.972866 2.657248 2.633759 2.147783 3.394867 1.091251 4.294085 0.000000 7.056881 6.920361 6.557716 7.932510 6.490005 5.887709 5.745174 5.870806 5.732540 7.782554 6.712910 5.902981 4.225686 6.772689 7.951649 6.294869 7.393201 8.193738 7.912288 7.153728 8.184522 8.723860 8.959179 10.346570 10.667966 10.688470 10.919627 4.527121 6.272477 3.801713 4.584890 2.434399 1.395975 2.786005 2.162084 3.877130 0.000000 6.224332 6.598384 5.397205 7.684689 6.333156 4.913812 4.537532 5.449225 5.554671 6.848804 7.033812 6.661573 5.215061 7.868934 8.975355 7.729567 9.010851 9.682989 9.559831 8.969273 8.492399 9.085942 9.156271 10.526972 11.068632 10.714563 11.020035 4.862913 6.414761 3.772591 4.174452 2.435967 2.791195 1.393324 3.884178 2.164906 2.417000 0.000000 7.998357 7.733842 7.549924 8.705443 7.225268 6.807835 6.662189 6.656882 6.399234 8.747722 7.271362 6.316720 4.658693 6.979240 8.169514 6.306194 7.247990 8.079134 7.777286 6.853615 8.698679 9.165777 9.532098 10.896149 11.121205 11.267869 11.511256 5.247710 6.986481 4.681739 5.509616 3.421335 2.157808 3.879733 2.485623 4.970803 1.093778 3.410665 0.000000 6.648643 7.212307 5.674073 8.297541 6.969907 5.246136 4.707894 5.979306 6.108929 7.218574 7.792178 7.543167 6.194776 8.794874 9.882253 8.699447 9.995115 10.619996 10.577456 9.961442 9.208300 9.770947 9.858957 11.198345 11.797708 11.309348 11.679079 5.759272 7.213572 4.640111 4.893571 3.424017 3.885590 2.158073 4.978559 2.496050 3.411190 1.094413 4.318325 0.000000 7.174334 7.307302 6.449074 8.374172 6.897173 5.796862 5.442796 6.067331 5.974403 7.870287 7.350785 6.740132 5.169343 7.755260 8.924733 7.383279 8.547898 9.270166 9.127608 8.345911 8.819512 9.337371 9.590860 10.969887 11.390239 11.208106 11.534146 5.224667 6.923346 4.292105 4.902102 2.817154 2.421517 2.418070 3.412305 3.412572 1.397183 1.399052 2.163953 2.166490 0.000000 8.181961 8.344510 7.379662 9.414470 7.868914 6.665445 6.190082 6.962840 6.780909 8.886165 8.299102 7.667479 6.126306 8.613352 9.800722 8.145233 9.241020 9.941222 9.872445 8.942285 9.742964 10.186705 10.571925 11.934307 12.333160 12.134682 12.535024 6.299674 8.009312 5.386048 5.977918 3.911157 3.413571 3.410478 4.316465 4.319442 2.164821 2.166353 2.496437 2.498901 1.094004 0.000000 2.333335 3.722824 1.354859 4.445646 4.141733 2.455870 2.786423 3.649207 4.579092 2.546473 5.547765 6.291409 6.088189 7.762016 8.326007 8.504526 9.896316 10.228320 10.269649 10.448407 6.430461 7.184080 6.498076 7.541856 8.487795 7.474957 7.707019 4.850230 4.914760 4.485830 4.136182 5.009583 6.347709 4.522492 6.950994 3.589324 7.110552 5.538283 8.163551 5.576609 6.767303 7.623509 0.000000 3.614063 4.893177 2.398353 5.645164 5.012336 2.859576 2.641749 4.194010 4.910586 3.923855 6.390479 7.097686 6.833518 8.556459 9.191356 9.198055 10.596668 10.883998 11.083368 11.073713 7.264792 7.859303 7.493472 8.492993 9.420647 8.294766 8.751500 5.812632 6.138968 5.329262 5.104302 5.510803 6.776826 4.729182 7.521177 3.813649 7.297434 5.444509 8.346852 5.240905 6.719005 7.427422 1.396848 0.000000 3.936395 5.093529 2.744861 5.748017 5.017560 2.911072 2.588930 4.138628 4.742558 4.346689 6.355914 7.181289 7.141365 8.579418 9.151310 9.262015 10.627092 10.804434 11.167403 11.136128 7.062482 7.517991 7.343762 8.226180 9.153497 7.891878 8.542106 6.313206 6.587867 6.012156 5.908446 6.199643 7.387183 5.490964 8.091949 4.681949 7.882317 6.136449 8.888183 5.936215 7.328014 7.994440 2.089375 1.107090 0.000000 4.101064 5.226268 2.787354 6.110293 5.171505 2.837054 2.316075 4.167668 4.731400 4.560840 6.472289 6.996110 6.516990 8.451176 9.207668 8.944209 10.350314 10.686549 10.895714 10.726677 7.496337 8.054203 7.879338 8.971474 9.828527 8.812065 9.319797 5.632383 6.272607 5.000799 4.903526 4.897954 6.086213 3.951774 6.923403 3.120602 6.449169 4.486253 7.489016 4.208943 5.758336 6.403276 2.096117 1.106074 1.786893 0.000000 4.339780 5.726913 3.281330 6.416367 6.002613 3.934877 3.723134 5.263605 6.005713 4.408410 7.399360 8.115684 7.798856 9.585264 10.201655 10.238485 11.641825 11.950243 12.098692 12.118325 8.246092 8.870945 8.378610 9.335718 10.302860 9.133160 9.508338 6.654429 6.892560 6.063007 5.687513 6.236166 7.538601 5.345334 8.322761 4.345470 8.015576 5.994561 9.085308 5.651559 7.337714 7.995812 2.019769 1.097684 1.783322 1.778353 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6417,-2.8786,.7877;-.5126,-1.9486,.8702;1.568,-2.8276,-.2048;-1.4265,-2.4401,1.2013;-.754,-1.2899,-.3836;1.3627,-1.9246,-1.3245;2.0604,-1.8173,-2.15;.2215,-1.2015,-1.3454;-.0182,-.5198,-2.1588;.7895,-3.5785,1.6126;-1.812,-.3527,-.4008;-1.6143,.9756,-.1804;-.0853,1.7631,.2679;-2.8162,1.8615,-.2584;-3.9279,1.4612,-.0117;-2.4921,3.107,-.5681;-3.5613,4.0384,-.5996;-4.3265,3.7361,-1.3323;-4.0513,4.1121,.3849;-3.1393,5.0112,-.8783;-3.1724,-.9416,-.6729;-3.7649,-.7847,-1.7082;-3.5604,-1.7396,.3192;-4.803,-2.402,.129;-5.6197,-1.6684,.0421;-4.7918,-3.0087,-.7903;-4.9687,-3.0443,1.002;.6736,.5073,1.3498;-.3385,-.6025,2.2891;2.0235,.4732,1.4562;2.4013,-.257,2.1737;2.9942,1.2567,.6681;2.8651,2.641,.4689;4.0933,.599,.0911;2.0253,3.1686,.9282;4.201,-.4732,.263;3.7929,3.3403,-.305;5.0207,1.2931,-.6832;3.6751,4.4183,-.4484;5.8659,.7597,-1.1293;4.8713,2.6691,-.887;5.5999,3.218,-1.4908;2.626,-3.6721,-.1489;3.443,-3.8856,-1.2616;2.8815,-4.2725,-2.1338;3.9842,-2.9773,-1.5864;4.1931,-4.6366,-.9816; 0.2125883 0.1349862 0.0958474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1205,2.97,.5078;1.4881,1.5944,.9032;.7509,3.2928,-.7601;2.3367,1.5643,1.6035;1.7543,.7382,-.244;.8094,2.2986,-1.8138;.507,2.51,-2.8354;1.2782,1.0677,-1.5009;1.3595,.2699,-2.2406;1.077,3.7266,1.2918;1.9642,-.6423,.0406;.9683,-1.5591,.0103;-.7506,-1.1993,-.2275;1.2776,-3.0068,.2594;2.1551,-3.4106,.9831;.4981,-3.8094,-.479;.709,-5.2159,-.3286;1.7431,-5.4828,-.5912;.5176,-5.5244,.7098;.0006,-5.7012,-1.0101;3.4104,-.9903,.3067;4.1521,-1.4848,-.5017;3.7892,-.5583,1.5198;5.1559,-.7978,1.8727;5.35,-1.8793,1.9168;5.8334,-.3437,1.1352;5.295,-.342,2.86;-.9977,.3394,.6968;.1213,.7388,2.0007;-2.0225,1.1641,.3847;-2.1019,2.0777,.9818;-2.9957,1.003,-.7107;-3.7975,-.1434,-.8484;-3.1411,2.0421,-1.6459;-3.722,-.9459,-.1125;-2.5295,2.9371,-1.5324;-4.7016,-.2546,-1.907;-4.0394,1.9287,-2.7062;-5.3195,-1.1508,-1.9989;-4.1329,2.7421,-3.4298;-4.822,.7771,-2.8415;-5.5295,.6884,-3.669;.3418,4.5677,-.9949;.1456,5.0146,-2.3201;1.0652,4.9255,-2.9241;-.6699,4.476,-2.8301;-.1288,6.0755,-2.245; 0.000000 1.477718 0.000000 1.359637 2.488877 0.000000 2.157684 1.100685 3.330050 0.000000 2.438851 1.456024 2.792694 2.105911 0.000000 2.436712 2.887610 1.449820 3.814394 2.406633 0.000000 3.430089 3.972114 2.231391 4.893451 3.377892 1.086204 0.000000 2.771035 2.470003 2.403688 3.317239 1.383821 1.353804 2.110862 0.000000 3.860310 3.413842 3.420566 4.172229 2.088444 2.144901 2.469509 1.091042 0.000000 1.090360 2.205965 2.122487 2.521838 3.427541 3.428609 4.340390 3.861247 4.950430 0.000000 3.738799 2.444042 4.194997 2.729480 1.425050 3.663494 4.509051 2.402277 2.530178 4.630284 0.000000 4.558896 3.318422 4.917491 3.763778 2.441300 4.270181 4.986797 3.046291 2.926573 5.439918 1.353942 0.000000 4.628713 3.754317 4.766263 4.530033 3.166827 4.145532 4.705503 3.298063 3.265587 5.469270 2.784296 1.772250 0.000000 5.984012 4.650766 6.403248 4.880847 3.808620 5.715298 6.372309 4.438507 4.122324 6.815019 2.471882 1.501160 2.760015 0.000000 6.481407 5.049910 7.067277 5.016706 4.345015 6.498371 7.235366 5.195645 4.956964 7.224786 2.930607 2.404755 3.846895 1.206984 0.000000 6.879064 5.664926 7.112241 6.049231 4.723730 6.259885 6.744399 5.043704 4.526108 7.762867 3.528438 2.350388 2.904371 1.340514 2.245488 0.000000 8.238782 6.964483 8.519693 7.235507 6.045705 7.660483 8.124840 6.417287 5.845698 9.095545 4.757048 3.681582 4.274763 2.355659 2.659079 1.430114 0.000000 8.546612 7.237690 8.833074 7.404674 6.230631 7.931975 8.393331 6.629662 5.996718 9.423449 4.886538 4.044384 4.969809 2.659070 2.634719 2.088683 1.099773 0.000000 8.518144 7.187227 8.941898 7.372693 6.454372 8.225120 8.781747 6.994379 6.556457 9.286133 5.135684 4.051649 4.603595 2.668078 2.687755 2.086813 1.100072 1.787761 0.000000 8.874016 7.687585 9.028689 8.066911 6.717734 8.080643 8.426809 6.905885 6.246147 9.764263 5.527411 4.374321 4.630772 3.240715 3.723089 2.026951 1.096258 1.805405 1.804618 0.000000 4.579054 3.275898 5.153222 3.059405 2.456333 4.698784 5.527596 3.471175 3.504736 5.353861 1.511107 2.524875 4.200370 2.935548 2.809153 4.128669 5.055368 4.875285 5.393400 5.962664 0.000000 5.482223 4.307205 5.870265 4.126029 3.279860 5.216250 5.889877 3.971506 3.728435 6.311197 2.406458 3.225538 4.918708 3.340501 3.146714 4.330804 5.079970 4.668542 5.567409 5.938997 1.203453 0.000000 4.538138 3.210832 5.409264 2.573309 2.988781 5.306030 6.257382 4.251308 4.553041 5.076230 2.350693 3.352240 4.906519 3.727199 3.330807 5.039448 5.881961 5.735256 6.001807 6.870481 1.342262 2.253149 0.000000 5.687128 4.485041 6.562676 3.687774 4.290789 6.486154 7.397286 5.467903 5.698444 6.119217 3.683482 4.645875 6.281677 4.745964 4.077205 6.024573 6.643854 6.298196 6.723658 7.676700 2.352928 2.667872 1.431730 0.000000 6.587025 5.292272 7.420758 4.586491 4.944622 7.210335 8.081038 6.078220 6.150367 7.076337 4.063738 4.789175 6.502148 4.539044 3.663937 5.745070 6.141164 5.681977 6.172203 7.196534 2.672955 2.727598 2.082946 1.099649 0.000000 5.795282 4.763595 6.530533 4.010794 4.439803 6.396783 7.230439 5.448925 5.638117 6.262175 4.032154 5.139222 6.777803 5.349292 4.791615 6.563685 7.220855 6.791260 7.434974 8.205305 2.641121 2.609275 2.091133 1.099611 1.789597 0.000000 5.824862 4.698096 6.853234 3.736935 4.831049 6.995623 7.968519 6.094270 6.471455 6.066705 4.374232 5.321898 6.842344 5.477599 4.774773 6.795731 7.413069 7.138208 7.369142 8.469336 3.239058 3.730088 2.027444 1.096294 1.804368 1.806940 0.000000 3.382745 2.792309 3.728683 3.666188 2.935605 3.661576 4.410453 3.246552 3.766919 4.016474 3.188566 2.817948 1.811820 4.070001 4.907604 4.564240 5.901262 6.562613 6.056377 6.355980 4.620765 5.593271 4.939415 6.367372 6.834061 6.879190 6.689018 0.000000 2.864537 1.950601 3.813387 2.397330 2.775887 4.178168 5.164718 3.702432 4.443210 3.216087 3.024124 3.155856 3.079148 4.289298 4.731711 5.193920 6.420967 6.932187 6.407052 7.110049 4.083756 5.239618 3.920063 5.265413 5.848083 5.877826 5.354797 1.764120 0.000000 3.627016 3.574678 3.678863 4.544048 3.852411 3.760351 4.310368 3.802587 4.373811 4.122676 4.390340 4.062173 2.752825 5.320009 6.224023 5.642286 6.976669 7.701479 7.161937 7.291833 5.844984 6.777048 6.166938 7.589020 8.121781 8.034445 7.870347 1.351946 2.718178 0.000000 3.377159 3.623281 3.556625 4.511305 4.262341 4.042254 4.643767 4.313841 5.062988 3.594571 4.981707 4.857657 3.745261 6.147759 6.945796 6.599420 7.925574 8.626645 8.045338 8.300582 6.344607 7.348833 6.476389 7.857420 8.489019 8.297995 8.006161 2.079032 2.788197 1.094285 0.000000 4.722063 4.801999 4.391268 5.840004 4.780256 4.168271 4.365179 4.346874 4.674007 5.292990 5.279413 4.774738 3.181836 5.939748 6.991419 5.951464 7.248799 8.033406 7.547687 7.349401 6.785780 7.571296 7.310838 8.738806 9.212094 9.120032 9.126698 2.532489 4.139801 1.474151 2.195092 0.000000 5.976545 5.833075 5.701122 6.823166 5.653711 5.302679 5.432975 5.258807 5.357574 6.581614 5.851129 5.045250 3.283855 5.931471 7.032927 5.659374 6.805040 7.698899 7.071257 6.733575 7.348784 8.069412 7.958513 9.380612 9.712653 9.835066 9.821681 3.234038 4.924674 2.525940 3.340252 1.405630 0.000000 4.864247 5.303523 4.182869 6.386936 5.256451 3.962351 3.865564 4.527773 4.873398 5.409241 6.009501 5.709578 4.270024 6.974696 8.043234 6.988996 8.320870 9.032812 8.728523 8.380551 7.478641 8.181626 8.050636 9.449134 10.008429 9.693716 9.856773 3.602980 5.063594 2.479015 2.825887 1.405531 2.417294 0.000000 6.258514 5.884692 6.196179 6.778888 5.730894 5.827037 6.102584 5.566345 5.641682 6.843594 5.696328 4.731855 2.984366 5.420460 6.466489 5.113097 6.157378 7.118966 6.293879 6.105461 7.144832 7.902125 7.696289 9.098396 9.342943 9.655331 9.513556 3.119045 4.698400 2.754526 3.600556 2.164084 1.091400 3.408346 0.000000 4.181678 4.886279 3.388812 5.949649 4.984564 3.411002 3.331774 4.241945 4.768633 4.648279 5.956445 5.901726 4.687940 7.282435 8.280478 7.469342 8.854786 9.488647 9.268664 9.016308 7.354502 8.078298 7.839610 9.198351 9.858018 9.371103 9.553512 3.750152 4.933817 2.660051 2.691174 2.152510 3.400703 1.089876 4.302947 0.000000 7.080057 7.044749 6.605268 8.072793 6.740181 6.074436 5.969477 6.137737 6.092912 7.712025 6.955315 6.125870 4.395872 6.929552 8.082549 6.458583 7.508668 8.402339 7.864996 7.251251 8.440766 9.048577 9.161303 10.571320 10.876407 10.965853 11.075461 4.566335 6.286353 3.800320 4.532455 2.433656 1.396662 2.788996 2.158187 3.878825 0.000000 6.167619 6.610034 5.347455 7.704616 6.406776 4.944113 4.585284 5.520082 5.667183 6.737539 7.085064 6.679953 5.171519 7.837367 8.971686 7.646933 8.901966 9.635378 9.379948 8.798508 8.549727 9.144004 9.237508 10.628009 11.137050 10.834796 11.102768 4.833013 6.393975 3.769115 4.168575 2.434770 2.793475 1.394317 3.884706 2.162052 2.417426 0.000000 8.046024 7.893097 7.624285 8.886269 7.529013 7.035312 6.931737 6.978483 6.832677 8.690974 7.580878 6.613634 4.900474 7.215651 8.358708 6.574407 7.460352 8.404004 7.780501 7.070144 9.030618 9.594998 9.782653 11.173546 11.388634 11.612959 11.701763 5.307046 7.012120 4.680846 5.446111 3.420216 2.157588 3.881349 2.480393 4.971149 1.092406 3.409117 0.000000 6.569320 7.189411 5.593067 8.281150 6.987435 5.218692 4.683630 5.983701 6.139452 7.099752 7.789257 7.507164 6.101598 8.713984 9.842191 8.548449 9.817864 10.499218 10.348808 9.707212 9.208362 9.750999 9.907137 11.266333 11.826623 11.388111 11.745669 5.712373 7.183511 4.636219 4.901867 3.422153 3.886161 2.157791 4.977371 2.491816 3.409165 1.092692 4.313926 0.000000 7.165249 7.382935 6.458970 8.463132 7.070785 5.923151 5.603687 6.252534 6.231308 7.783473 7.508217 6.864291 5.226405 7.819084 8.991331 7.410868 8.533559 9.346113 8.990604 8.281266 8.989272 9.545947 9.744587 11.147333 11.539804 11.428380 11.666813 5.228391 6.919919 4.288993 4.869067 2.815406 2.422717 2.419788 3.409682 3.410998 1.397182 1.398912 2.161991 2.163829 0.000000 8.177692 8.424490 7.395131 9.510171 8.049022 6.798252 6.360246 7.154697 7.047988 8.802625 8.466842 7.798120 6.184282 8.684669 9.874066 8.169400 9.216162 10.022346 9.712872 8.858845 9.927048 10.415778 10.738547 12.128398 12.496317 12.379884 12.683102 6.302277 8.005009 5.381238 5.942027 3.907709 3.412878 3.410282 4.311190 4.315258 2.163133 2.164625 2.493193 2.495030 1.092304 0.000000 2.327501 3.709052 1.359379 4.444300 4.150206 2.457261 2.765746 3.658272 4.589026 2.544957 5.554134 6.240254 5.919514 7.734468 8.417500 8.394431 9.813107 10.155716 10.236548 10.274583 6.480878 7.168988 6.669643 7.758053 8.667378 7.669212 7.968738 4.747083 4.866526 4.367811 4.009867 4.891542 6.272885 4.351174 6.905965 3.345468 7.037236 5.393332 8.109211 5.411555 6.666605 7.528075 0.000000 3.623269 4.887675 2.400935 5.665696 5.018541 2.841426 2.582559 4.187117 4.898222 3.946143 6.393800 7.022922 6.617794 8.501665 9.270053 9.020931 10.437731 10.758076 10.972193 10.796568 7.322416 7.848605 7.686206 8.744517 9.620931 8.544070 9.057818 5.680375 6.078900 5.181058 4.957749 5.343370 6.657238 4.482487 7.440381 3.477484 7.171554 5.214089 8.245179 4.970111 6.550265 7.262427 1.412231 0.000000 3.950337 5.091439 2.728938 5.780433 5.019068 2.863336 2.480763 4.117431 4.714708 4.383039 6.371635 7.118275 6.934116 8.549905 9.270642 9.088346 10.474263 10.688012 11.077205 10.850016 7.136841 7.515875 7.565728 8.514639 9.386072 8.183987 8.893521 6.196665 6.532488 5.884741 5.778955 6.064342 7.324429 5.257394 8.080517 4.337307 7.818165 5.923283 8.862338 5.660687 7.202424 7.873860 2.091228 1.103801 0.000000 4.076194 5.186270 2.775482 6.097064 5.151256 2.821721 2.291388 4.144649 4.707152 4.539063 6.432404 6.868304 6.244088 8.326422 9.204307 8.691317 10.103963 10.488635 10.674617 10.360322 7.507887 8.012721 8.009306 9.158005 9.957970 9.013634 9.548375 5.445862 6.158685 4.809655 4.725715 4.686432 5.920032 3.665017 6.789426 2.740442 6.283684 4.225798 7.346391 3.918972 5.560704 6.218099 2.097610 1.102451 1.794869 0.000000 4.333981 5.710149 3.274501 6.421930 6.003095 3.915510 3.669614 5.254664 5.993380 4.413672 7.398214 8.036017 7.574964 9.525671 10.277348 10.060978 11.483451 11.825096 11.987748 11.841981 8.304391 8.861342 8.575090 9.598245 10.517443 9.390416 9.831838 6.504809 6.824223 5.884191 5.503449 6.025282 7.354190 5.069599 8.170573 4.015080 7.816338 5.718533 8.900736 5.343067 7.103177 7.759891 2.014409 1.098370 1.791458 1.787076 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.614,-2.886,.7659;-.5624,-1.9967,.8604;1.4914,-2.8308,-.2713;-1.4562,-2.5113,1.2448;-.8665,-1.3402,-.4032;1.2383,-1.9524,-1.3966;1.9216,-1.8653,-2.2365;.0922,-1.2317,-1.3951;-.1718,-.5556,-2.2096;.8118,-3.5534,1.6051;-1.889,-.3485,-.363;-1.63,.9679,-.1804;-.04,1.6595,.1862;-2.7542,1.9622,-.2132;-3.8859,1.7366,.1405;-2.3646,3.126,-.7524;-3.3583,4.1506,-.8419;-4.21,3.8121,-1.4498;-3.7245,4.4194,.16;-2.8648,5.0085,-1.3133;-3.2736,-.899,-.6146;-3.8501,-.8374,-1.6692;-3.7196,-1.5751,.4558;-5.0115,-2.1779,.3238;-5.7766,-1.4016,.1775;-5.0337,-2.8664,-.5333;-5.1873,-2.7186,1.2611;.7028,.451,1.3134;-.3559,-.6225,2.2293;2.0465,.3767,1.4428;2.4204,-.383,2.136;3.0583,1.1537,.7042;3.0765,2.5592,.6972;4.0547,.4642,-.0081;2.3307,3.1112,1.2719;4.0494,-.6255,.0076;4.0514,3.2532,-.023;5.0244,1.1568,-.732;4.0537,4.3455,-.0166;5.7861,.605,-1.2881;5.0243,2.5557,-.7436;5.786,3.0999,-1.3064;2.5908,-3.6282,-.2132;3.4238,-3.7675,-1.3451;2.8705,-4.1574,-2.2169;3.9131,-2.8207,-1.6272;4.1997,-4.4922,-1.0635; 0.2158904 0.1317450 0.0950817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1229,2.9125,.5905;1.4565,1.5173,.9416;.6739,3.2668,-.6436;2.3256,1.4356,1.6083;1.644,.686,-.2322;.6457,2.2915,-1.7161;.2812,2.5215,-2.7134;1.1205,1.0506,-1.456;1.1495,.2664,-2.2131;1.1455,3.6567,1.3874;1.9066,-.6934,.0004;.9268,-1.6277,.0243;-.81,-1.3024,-.1132;1.2922,-3.0681,.2386;2.2586,-3.4383,.8609;.3615,-3.8931,-.2503;.5633,-5.2868,-.0206;1.5148,-5.6197,-.4617;.5857,-5.5026,1.0584;-.2799,-5.8026,-.4948;3.3681,-1.0112,.2095;4.0376,-1.6495,-.5607;3.8369,-.4189,1.3154;5.2231,-.6211,1.5945;5.4239,-1.6893,1.7644;5.8456,-.2755,.7558;5.442,-.0433,2.5003;-1.0079,.2849,.7452;.0865,.6866,2.0695;-1.9816,1.1449,.3666;-2.0443,2.0683,.9496;-2.8943,1.0153,-.7819;-3.6176,-.1598,-1.0505;-3.0471,2.1113,-1.6498;-3.5262,-1.014,-.3769;-2.4934,3.0269,-1.4373;-4.4552,-.24,-2.165;-3.8806,2.0304,-2.7642;-5.0119,-1.1603,-2.358;-3.9816,2.8899,-3.4319;-4.5871,.8517,-3.0268;-5.2436,.7875,-3.8979;.2856,4.5526,-.8368;.0323,5.0244,-2.1384;.9148,4.9236,-2.7956;-.8207,4.5121,-2.6165;-.215,6.0903,-2.0425; 0.000000 1.476836 0.000000 1.360252 2.487256 0.000000 2.159572 1.098384 3.339626 0.000000 2.430127 1.450505 2.787712 2.100874 0.000000 2.435917 2.884498 1.449910 3.821848 2.403442 0.000000 3.431777 3.968495 2.234662 4.902658 3.373867 1.086439 0.000000 2.766660 2.465574 2.402281 3.315145 1.380129 1.353858 2.109267 0.000000 3.855182 3.407522 3.419361 4.165723 2.084408 2.145203 2.467711 1.090457 0.000000 1.090614 2.207375 2.121186 2.524883 3.420030 3.427119 4.341910 3.857052 4.945460 0.000000 3.736879 2.444470 4.197321 2.700590 1.423236 3.666839 4.510187 2.404243 2.528617 4.628825 0.000000 4.579477 3.318573 4.946327 3.721439 2.435811 4.297423 5.012688 3.066239 2.939895 5.461718 1.354070 0.000000 4.689981 3.768354 4.833316 4.504660 3.160715 4.195756 4.751177 3.326629 3.272678 5.537888 2.786346 1.772334 0.000000 5.993312 4.641920 6.425919 4.819460 3.799844 5.741480 6.401574 4.457032 4.141301 6.823826 2.464505 1.501467 2.767826 0.000000 6.457211 5.020781 7.052273 4.931322 4.310763 6.486441 7.225341 5.178238 4.940147 7.201102 2.898176 2.398387 3.863614 1.207592 0.000000 6.899427 5.647316 7.177539 5.975492 4.755339 6.362303 6.871708 5.144915 4.666387 7.765061 3.562080 2.350987 2.846616 1.336293 2.245066 0.000000 8.241039 6.929645 8.577040 7.137888 6.073487 7.766129 8.264406 6.521806 5.999090 9.072390 4.785894 3.677454 4.215517 2.349691 2.658540 1.426863 0.000000 8.605752 7.273928 8.928136 7.397252 6.311229 8.057108 8.536488 6.755582 6.152054 9.466145 4.963494 4.064319 4.915892 2.655314 2.657244 2.087111 1.100309 0.000000 8.445125 7.074655 8.933498 7.174069 6.409680 8.273417 8.871577 7.039356 6.655971 9.182269 5.098307 4.025019 4.578477 2.664157 2.664292 2.086465 1.100626 1.785400 0.000000 8.893693 7.658956 9.120663 7.975130 6.772907 8.237890 8.632910 7.060557 6.467492 9.749512 5.579452 4.376721 4.547392 3.238310 3.724452 2.029139 1.096321 1.804296 1.803303 0.000000 4.536642 3.253192 5.127194 3.004993 2.459219 4.693313 5.527373 3.475111 3.524657 5.302511 1.510191 2.524722 4.200631 2.922526 2.747089 4.189990 5.118645 5.012351 5.351142 6.063098 0.000000 5.534695 4.352905 5.957565 4.141653 3.360340 5.326560 6.011855 4.074566 3.839608 6.349463 2.402172 3.165438 4.880610 3.191976 2.895845 4.317813 5.058869 4.704972 5.420611 5.991075 1.203720 0.000000 4.357657 3.091056 5.237081 2.410123 2.902460 5.169142 6.125348 4.149540 4.487980 4.884591 2.351748 3.405443 4.941198 3.828027 3.437302 5.157514 6.016510 5.966508 6.039915 7.014957 1.339288 2.252659 0.000000 5.505090 4.380183 6.389137 3.553223 4.225514 6.355826 7.270263 5.378814 5.646239 5.913497 3.680455 4.683711 6.307049 4.824787 4.154928 6.143616 6.789036 6.554815 6.754362 7.841943 2.347699 2.666096 1.428392 0.000000 6.407255 5.167112 7.274928 4.403220 4.890332 7.126845 8.014269 6.032988 6.157551 6.857598 4.058923 4.822398 6.521985 4.615188 3.727524 5.877301 6.305000 5.973618 6.200565 7.386193 2.665309 2.707249 2.081843 1.100104 0.000000 5.700365 4.744696 6.422842 4.005559 4.421908 6.303849 7.128847 5.382999 5.582193 6.160499 4.032469 5.153440 6.790171 5.366539 4.783454 6.646349 7.322458 6.985603 7.421606 8.344711 2.641536 2.624842 2.090066 1.100226 1.787200 0.000000 5.571210 4.555051 6.601213 3.562900 4.735211 6.799528 7.771366 5.960163 6.382551 5.778268 4.378441 5.387711 6.892208 5.611170 4.934324 6.942402 7.592769 7.435850 7.447512 8.653285 3.238132 3.731160 2.030058 1.096387 1.803099 1.805570 0.000000 3.386471 2.762416 3.694487 3.630610 2.854628 3.580346 4.315794 3.156185 3.661459 4.052000 3.163212 2.814342 1.815317 4.097520 4.954354 4.507984 5.839458 6.533396 6.011024 6.255015 4.595209 5.559195 4.928760 6.353540 6.804693 6.876350 6.692432 0.000000 2.866314 1.959380 3.789939 2.405650 2.779134 4.149608 5.126497 3.691964 4.432537 3.226158 3.081926 3.200776 3.086125 4.347881 4.816000 5.141117 6.346519 6.943870 6.291090 6.987159 4.136537 5.290264 3.982003 5.321663 5.850255 5.984832 5.422088 1.764370 0.000000 3.579367 3.505687 3.546066 4.491991 3.703239 3.543275 4.062213 3.599067 4.150913 4.138808 4.316334 4.032670 2.755296 5.336940 6.263283 5.590323 6.927703 7.659669 7.159460 7.204516 5.769896 6.700672 6.099180 7.518864 8.051493 7.964459 7.814904 1.353101 2.717870 0.000000 3.297296 3.543905 3.370930 4.464299 4.112300 3.793651 4.362463 4.103447 4.842519 3.590133 4.912946 4.831519 3.743600 6.166069 6.988951 6.539589 7.863789 8.588662 8.015422 8.194571 6.270925 7.286482 6.395937 7.775806 8.399786 8.232877 7.931377 2.072791 2.775493 1.093914 0.000000 4.649782 4.706639 4.221441 5.756502 4.583364 3.877245 4.010389 4.071142 4.354483 5.291786 5.155571 4.715468 3.187923 5.936506 7.006113 5.913982 7.228498 7.972842 7.614427 7.307590 6.656329 7.429787 7.194769 8.614949 9.109901 8.967490 9.021447 2.534562 4.138110 1.472751 2.197684 0.000000 5.882494 5.703362 5.506745 6.703464 5.391683 4.962640 5.015522 4.907077 4.925350 6.572373 5.648548 4.895049 3.172815 5.850340 6.995160 5.514697 6.695358 7.516652 7.117657 6.579577 7.149303 7.814239 7.825269 9.239451 9.592273 9.634741 9.731267 3.198884 4.916456 2.527246 3.382372 1.405722 0.000000 4.800955 5.229793 4.024064 6.319616 5.103697 3.697752 3.518101 4.304792 4.618684 5.402807 5.926875 5.707334 4.361024 7.015793 8.077866 7.044848 8.391738 9.054900 8.860150 8.462904 7.372981 8.094625 7.910956 9.294479 9.892319 9.516435 9.691695 3.637286 5.067764 2.476913 2.786490 1.406339 2.417105 0.000000 6.161727 5.742292 6.003121 6.647202 5.444487 5.488586 5.696952 5.197970 5.183955 6.837629 5.455311 4.512937 2.744156 5.273996 6.393216 4.839394 5.925222 6.828753 6.254216 5.786459 6.919171 7.592705 7.578504 8.977261 9.227402 9.468822 9.468281 3.047644 4.682847 2.756728 3.668346 2.163627 1.091675 3.408399 0.000000 4.147585 4.851829 3.273985 5.918708 4.904152 3.236086 3.095505 4.119006 4.636045 4.649411 5.938626 5.958100 4.830100 7.368098 8.346426 7.579346 8.970459 9.580317 9.405423 9.151417 7.305823 8.080342 7.715154 9.057839 9.755859 9.233295 9.375541 3.806425 4.942762 2.656750 2.611194 2.153397 3.401279 1.090929 4.303535 0.000000 6.974650 6.905654 6.396872 7.938826 6.464844 5.712194 5.509998 5.766879 5.627750 7.692317 6.735494 5.973635 4.315780 6.841634 8.028724 6.341315 7.433338 8.214867 7.968431 7.152983 8.211977 8.757210 8.994690 10.389847 10.730174 10.706922 10.943369 4.541886 6.278314 3.800783 4.565331 2.434155 1.396485 2.788701 2.158568 3.879582 0.000000 6.088278 6.517812 5.173881 7.615135 6.224203 4.653395 4.190989 5.261426 5.358871 6.718823 6.968051 6.653440 5.250142 7.859376 8.985470 7.707383 8.989883 9.640394 9.555445 8.914670 8.404626 9.005337 9.066560 10.435852 10.996276 10.597463 10.905308 4.859576 6.396028 3.767340 4.143273 2.435774 2.793400 1.394047 3.885027 2.162909 2.417440 0.000000 7.931933 7.739327 7.407138 8.735475 7.226954 6.658406 6.457378 6.580829 6.326028 8.668576 7.324271 6.415702 4.766020 7.079778 8.271061 6.386267 7.319484 8.129000 7.865154 6.885812 8.765695 9.239197 9.609600 10.984882 11.232916 11.329703 11.581570 5.267842 7.000555 4.681884 5.492836 3.420687 2.157441 3.881350 2.480611 4.972209 1.092684 3.409540 0.000000 6.498893 7.112300 5.439649 8.203627 6.836906 4.971289 4.338601 5.772225 5.890367 7.078155 7.700061 7.513021 6.216723 8.762599 9.869884 8.659935 9.957506 10.556832 10.557300 9.893853 9.082715 9.651854 9.726952 11.059771 11.680462 11.141338 11.515104 5.751246 7.188135 4.633976 4.860660 3.423267 3.886388 2.157644 4.978011 2.492340 3.409620 1.092994 4.314873 0.000000 7.066515 7.260684 6.260218 8.343344 6.831191 5.583292 5.156233 5.923183 5.823548 7.759898 7.329380 6.772000 5.234135 7.784265 8.965675 7.396774 8.558438 9.257112 9.155607 8.321289 8.788031 9.312608 9.562107 10.943808 11.385641 11.154369 11.486192 5.230726 6.916879 4.288410 4.874299 2.816406 2.422642 2.419598 3.410104 3.411990 1.397186 1.399041 2.162375 2.164410 0.000000 8.074211 8.297316 7.193988 9.382502 7.803049 6.457987 5.910387 6.821571 6.631875 8.774216 8.277378 7.700028 6.192627 8.642535 9.838061 8.162807 9.254843 9.926603 9.905150 8.924664 9.709114 10.159596 10.539906 11.903905 12.328471 12.072956 12.482313 6.304953 8.001927 5.380978 5.947713 3.909050 3.413108 3.410440 4.311932 4.316590 2.163452 2.165085 2.493789 2.495910 1.092643 0.000000 2.329828 3.707637 1.356894 4.455981 4.142628 2.452607 2.765352 3.652956 4.583865 2.547306 5.554115 6.272786 6.000379 7.761752 8.404146 8.466370 9.877111 10.253185 10.236604 10.376253 6.446057 7.253964 6.477544 7.553598 8.492864 7.533869 7.671102 4.731719 4.840639 4.266247 3.845948 4.756865 6.122718 4.210468 6.762303 3.226657 6.870873 5.237774 7.938152 5.263890 6.498957 7.356525 0.000000 3.618892 4.879989 2.394742 5.672433 5.005280 2.832482 2.580105 4.176166 4.887911 3.942176 6.385885 7.051704 6.696159 8.527935 9.250384 9.121104 10.539809 10.876858 11.015547 10.955446 7.284750 7.941819 7.485460 8.529374 9.453775 8.382018 8.744298 5.644458 6.043633 5.037989 4.752530 5.145699 6.432826 4.267042 7.226900 3.295532 6.917540 4.966552 7.983825 4.726603 6.288032 6.991541 1.407479 0.000000 3.943813 5.085569 2.726517 5.792328 5.006035 2.857572 2.485671 4.103289 4.699355 4.376689 6.352279 7.132391 6.995239 8.556675 9.224874 9.193443 10.586657 10.815248 11.120578 11.035063 7.090184 7.612684 7.347146 8.281197 9.211704 7.997170 8.556359 6.144266 6.504418 5.715560 5.562003 5.817208 7.030642 4.991907 7.799266 4.130184 7.476517 5.600735 8.504750 5.340069 6.848747 7.499896 2.090578 1.104925 0.000000 4.076869 5.178260 2.770626 6.100237 5.137977 2.809234 2.277287 4.134809 4.697881 4.541834 6.432930 6.908232 6.330445 8.371099 9.207802 8.811575 10.230974 10.618463 10.759942 10.544510 7.485868 8.111412 7.840079 8.978278 9.830748 8.873081 9.281881 5.404183 6.116837 4.645931 4.492937 4.460213 5.665852 3.414000 6.547787 2.528658 5.999689 3.942581 7.057504 3.645274 5.268085 5.922539 2.095922 1.103886 1.792612 0.000000 4.338305 5.710575 3.273914 6.438094 5.994941 3.908669 3.665038 5.246462 5.983985 4.420063 7.395387 8.071020 7.663377 9.557767 10.263656 10.159331 11.581535 11.942165 12.027079 11.993317 8.266806 8.954592 8.370279 9.372451 10.334912 9.224034 9.500427 6.488637 6.796967 5.777684 5.336229 5.875690 7.185089 4.899754 8.013078 3.865431 7.620188 5.517297 8.699419 5.134252 6.893975 7.539794 2.017126 1.098412 1.790155 1.785209 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7017,-2.8466,.7907;-.4919,-1.9796,.8582;1.6473,-2.7123,-.1778;-1.3952,-2.5125,1.1847;-.7405,-1.2899,-.3934;1.437,-1.7919,-1.2782;2.1686,-1.6375,-2.0664;.2623,-1.1205,-1.3263;.0209,-.4239,-2.1298;.8684,-3.547,1.61;-1.8337,-.3788,-.4116;-1.684,.944,-.1638;-.1746,1.7367,.3205;-2.883,1.8446,-.2399;-4.0153,1.4882,-.0185;-2.5354,3.1129,-.4771;-3.5918,4.072,-.4793;-4.3416,3.8227,-1.2451;-4.0917,4.1003,.5008;-3.128,5.0409,-.6985;-3.1609,-1.022,-.7364;-3.7791,-.8212,-1.7496;-3.5128,-1.9047,.2074;-4.7388,-2.6033,-.0142;-5.5802,-1.8949,-.0371;-4.7116,-3.1477,-.9699;-4.8509,-3.3014,.8237;.6372,.4908,1.3616;-.3577,-.6394,2.2813;1.9877,.4332,1.4237;2.3942,-.3329,2.0903;2.9548,1.2179,.6376;2.8691,2.6143,.5001;4.007,.5428,-.0064;2.0701,3.1573,1.0086;4.08,-.5397,.107;3.7996,3.3109,-.2739;4.9341,1.2375,-.7818;3.7196,4.3965,-.3687;5.7413,.6954,-1.2809;4.8321,2.626,-.9197;5.5598,3.1728,-1.5242;2.7635,-3.4789,-.0909;3.6584,-3.5462,-1.1751;3.1689,-3.9129,-2.0953;4.1327,-2.5738,-1.3943;4.4451,-4.257,-.888; 0.2185699 0.1343300 0.0964638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0806,2.8936,.6071;1.4114,1.5096,.972;.5723,3.2154,-.6165;2.2874,1.4215,1.6318;1.5379,.6473,-.1788;.4957,2.2189,-1.6642;.0775,2.4253,-2.6452;.973,.9791,-1.3926;.958,.1727,-2.1282;1.1543,3.6614,1.3777;1.8459,-.7234,.0666;.8779,-1.6636,.1576;-.8619,-1.3615,.0834;1.2471,-3.1,.4063;2.2853,-3.4636,.9086;.3216,-3.9397,-.0663;.565,-5.3331,.1111;1.5018,-5.6311,-.3827;.6413,-5.5789,1.181;-.2899,-5.8492,-.3413;3.3255,-1.014,.16;3.9476,-1.6309,-.667;3.8707,-.4255,1.2333;5.278,-.5922,1.3988;5.5247,-1.6568,1.5251;5.8236,-.207,.5245;5.5453,-.0277,2.2999;-1.0421,.2776,.8331;.0412,.6977,2.1528;-1.9688,1.1564,.3871;-2.0222,2.095,.9492;-2.8221,1.0583,-.7991;-3.4236,-.1402,-1.2233;-3.0359,2.2244,-1.5598;-3.2989,-1.0485,-.6314;-2.581,3.1584,-1.2259;-4.1966,-.1736,-2.3857;-3.8031,2.1883,-2.7226;-4.6599,-1.1118,-2.6987;-3.9515,3.1007,-3.3046;-4.3849,.9865,-3.1416;-4.9905,.9573,-4.0499;.1848,4.497,-.8252;-.0636,4.9461,-2.1338;.8149,4.8175,-2.7916;-.9253,4.4368,-2.5997;-.2954,6.0175,-2.0561; 0.000000 1.469027 0.000000 1.363502 2.477287 0.000000 2.161901 1.100292 3.348881 0.000000 2.423421 1.443570 2.778366 2.107021 0.000000 2.440529 2.879423 1.447898 3.835399 2.400616 0.000000 3.435535 3.962517 2.232600 4.917784 3.373061 1.086183 0.000000 2.770568 2.462724 2.400824 3.327299 1.379382 1.356038 2.112446 0.000000 3.860096 3.406460 3.419317 4.179101 2.088495 2.148495 2.473201 1.091564 0.000000 1.090330 2.204755 2.124807 2.523076 3.413957 3.430456 4.344131 3.860419 4.949879 0.000000 3.736447 2.448479 4.195590 2.691754 1.426131 3.671018 4.516160 2.406219 2.531538 4.628642 0.000000 4.583845 3.319230 4.949434 3.698383 2.426694 4.305707 5.021464 3.065286 2.933111 5.470011 1.352525 0.000000 4.706849 3.768473 4.847143 4.479018 3.140601 4.209174 4.761032 3.320277 3.249141 5.565133 2.782102 1.767416 0.000000 5.999323 4.647121 6.433158 4.798754 3.803801 5.756992 6.419396 4.466583 4.149460 6.831480 2.474298 1.503817 2.752210 0.000000 6.477419 5.049843 7.061825 4.938340 4.317441 6.489505 7.223808 5.172571 4.920060 7.229478 2.900121 2.405197 3.873623 1.209290 0.000000 6.908259 5.653392 7.180549 5.957381 4.746797 6.364923 6.871894 5.135920 4.644121 7.781745 3.561673 2.353751 2.840802 1.336029 2.243481 0.000000 8.257751 6.948374 8.579333 7.134650 6.065872 7.758175 8.247833 6.501606 5.956703 9.102316 4.784509 3.683066 4.220166 2.353498 2.662773 1.425542 0.000000 8.592334 7.268653 8.898221 7.376624 6.281760 8.017310 8.488373 6.707739 6.084920 9.464182 4.940192 4.052426 4.902399 2.663434 2.641879 2.086544 1.100158 0.000000 8.503329 7.133320 8.976367 7.205449 6.435695 8.301994 8.889596 7.052735 6.643210 9.256647 5.125313 4.053775 4.609859 2.666857 2.692847 2.084505 1.100438 1.785657 0.000000 8.900272 7.666250 9.109611 7.962326 6.750636 8.213515 8.597063 7.023205 6.404144 9.772022 5.567904 4.373983 4.543850 3.237179 3.726256 2.023796 1.096313 1.805374 1.804921 0.000000 4.528701 3.269824 5.105968 3.029115 2.463719 4.667694 5.499779 3.452119 3.499894 5.296860 1.510681 2.532299 4.202495 2.954912 2.764565 4.199239 5.126069 4.993750 5.393079 6.058114 0.000000 5.505855 4.356775 5.906073 4.166300 3.351841 5.266027 5.945054 4.023239 3.784943 6.323951 2.403882 3.178687 4.875157 3.256212 2.933384 4.340357 5.074781 4.697247 5.471157 5.987990 1.204815 0.000000 4.380978 3.140191 5.249480 2.465073 2.930258 5.174841 6.128469 4.155090 4.487935 4.909388 2.355750 3.412761 4.959456 3.836688 3.442261 5.160864 6.022573 5.943220 6.081903 7.014736 1.340043 2.251777 0.000000 5.513281 4.421613 6.379926 3.612880 4.244212 6.336813 7.246042 5.366012 5.629189 5.924448 3.683906 4.695708 6.326246 4.849976 4.176304 6.157751 6.807819 6.544008 6.812760 7.852728 2.350542 2.667710 1.426836 0.000000 6.426426 5.220268 7.269865 4.468438 4.909779 7.105173 7.982909 6.014851 6.127674 6.885166 4.065884 4.843827 6.553967 4.651012 3.760051 5.900474 6.333444 5.968100 6.272836 7.407326 2.667042 2.700613 2.082567 1.100063 0.000000 5.667162 4.755470 6.371111 4.047557 4.426199 6.249949 7.070632 5.348836 5.554745 6.123340 4.037087 5.168778 6.798818 5.415498 4.824164 6.674834 7.355285 6.994401 7.492969 8.364112 2.650434 2.639433 2.089068 1.100234 1.786769 0.000000 5.597622 4.606092 6.614706 3.627700 4.760128 6.801499 7.769741 5.962770 6.379074 5.808693 4.376925 5.389915 6.909829 5.612486 4.936544 6.941934 7.598839 7.412542 7.491207 8.655436 3.237308 3.731798 2.024955 1.096477 1.804174 1.806085 0.000000 3.376524 2.748991 3.652151 3.610027 2.795889 3.517157 4.238445 3.083293 3.574955 4.070785 3.151201 2.812581 1.811385 4.102477 5.007337 4.522584 5.880701 6.546861 6.103510 6.283456 4.603974 5.548804 4.978894 6.404700 6.880603 6.889667 6.755652 0.000000 2.879562 1.982688 3.780204 2.416748 2.771085 4.134077 5.099673 3.676641 4.409421 3.259353 3.103015 3.202585 3.055934 4.350478 4.888768 5.148634 6.388462 6.972478 6.379647 7.013683 4.205621 5.351008 4.095267 5.445745 6.000456 6.074991 5.553620 1.758350 0.000000 3.516420 3.448564 3.421023 4.442423 3.588403 3.377980 3.871934 3.442873 3.982515 4.124307 4.264835 4.013591 2.767237 5.334764 6.301923 5.605558 6.972066 7.662123 7.266896 7.240726 5.726400 6.624503 6.108823 7.523143 8.084634 7.911967 7.843668 1.352831 2.714486 0.000000 3.222192 3.483236 3.230803 4.415051 4.005359 3.631178 4.175804 3.962456 4.695428 3.567569 4.866724 4.812917 3.747455 6.162061 7.032372 6.553031 7.910219 8.595623 8.126285 8.232625 6.235895 7.220313 6.415548 7.792085 8.447657 8.187570 7.974821 2.068142 2.767486 1.095290 0.000000 4.536192 4.611175 4.025898 5.669985 4.423068 3.619854 3.699173 3.842068 4.103590 5.227479 5.070941 4.691883 3.236745 5.941622 7.032034 5.949775 7.290408 7.976028 7.743929 7.371216 6.557954 7.285437 7.150192 8.553759 9.079756 8.837458 8.988726 2.538126 4.128274 1.464545 2.184305 0.000000 5.730783 5.560379 5.253032 6.573118 5.131021 4.595720 4.567330 4.539985 4.484918 6.494154 5.456327 4.767592 3.124235 5.764652 6.941274 5.459051 6.682433 7.423981 7.203012 6.571939 6.944513 7.540907 7.702068 9.099287 9.482839 9.411101 9.636736 3.174032 4.909659 2.528015 3.417504 1.406415 0.000000 4.699875 5.167100 3.858826 6.258496 5.031324 3.533163 3.303241 4.201208 4.525845 5.315229 5.930154 5.777809 4.503834 7.110441 8.170746 7.176264 8.536540 9.147886 9.051216 8.614354 7.342448 8.026759 7.907172 9.263226 9.892566 9.420512 9.675032 3.673015 5.057937 2.463624 2.709100 1.408537 2.419615 0.000000 6.021176 5.594807 5.759047 6.513851 5.145427 5.112931 5.246165 4.789576 4.674678 6.786078 5.202140 4.294927 2.558836 5.094284 6.275972 4.667613 5.817069 6.641425 6.271733 5.673170 6.671556 7.269934 7.434246 8.825730 9.103612 9.233855 9.373124 2.999389 4.685887 2.769170 3.742952 2.166579 1.091278 3.412126 0.000000 4.103316 4.846464 3.212090 5.906358 4.936385 3.246685 3.101491 4.172347 4.717303 4.580837 6.028013 6.093411 5.009917 7.515739 8.490484 7.755837 9.153681 9.728074 9.618589 9.336410 7.363166 8.116171 7.779184 9.095071 9.821197 9.221004 9.413794 3.860956 4.934257 2.642805 2.484777 2.156568 3.404515 1.091287 4.308944 0.000000 6.798040 6.749546 6.112019 7.792753 6.199084 5.316238 5.008882 5.388839 5.172558 7.583033 6.544288 5.868399 4.315889 6.781771 7.980665 6.322707 7.451568 8.140435 8.083513 7.187023 7.985457 8.450111 8.845376 10.211031 10.582818 10.434248 10.811143 4.529307 6.270243 3.797407 4.582111 2.433911 1.396362 2.789193 2.156069 3.880436 0.000000 5.952762 6.426655 4.963315 7.526243 6.113342 4.427337 3.888591 5.103225 5.204241 6.599915 6.940459 6.711532 5.396805 7.953710 9.066385 7.849966 9.147756 9.734485 9.763251 9.089265 8.329550 8.881749 9.020448 10.353012 10.946954 10.438155 10.841144 4.890536 6.385212 3.754980 4.081984 2.437040 2.795349 1.393614 3.886430 2.162167 2.418075 0.000000 7.741134 7.563488 7.101770 8.569509 6.917907 6.224499 5.912392 6.148789 5.791023 8.556018 7.079813 6.255394 4.714519 6.963263 8.171901 6.304142 7.281051 7.984631 7.944193 6.862745 8.482211 8.859239 9.418201 10.762060 11.039156 11.005059 11.415285 5.243299 6.993703 4.680698 5.526998 3.419805 2.156244 3.881277 2.475874 4.972491 1.092147 3.409579 0.000000 6.377052 7.041431 5.263425 8.131001 6.776761 4.821454 4.138080 5.692828 5.836119 6.950412 7.720088 7.616342 6.398094 8.902011 9.986989 8.849499 10.158469 10.701412 10.795871 10.113815 9.049270 9.578148 9.706367 10.997478 11.651537 11.007086 11.462465 5.792730 7.176378 4.619556 4.777955 3.424123 3.887695 2.156601 4.978753 2.490567 3.409667 1.092353 4.314398 0.000000 6.896548 7.126915 5.993149 8.215584 6.631286 5.246189 4.714820 5.636213 5.498716 7.633016 7.213900 6.753146 5.322145 7.810716 8.983326 7.475054 8.661328 9.276701 9.330205 8.446148 8.622824 9.077730 9.449276 10.792619 11.267895 10.912325 11.368793 5.241714 6.906921 4.280022 4.852436 2.816906 2.423577 2.419615 3.409085 3.411990 1.397435 1.399453 2.162063 2.164339 0.000000 7.892743 8.155269 6.916012 9.244773 7.596171 6.114053 5.460056 6.528777 6.300182 8.633078 8.155170 7.681754 6.285335 8.673331 9.852312 8.250288 9.367231 9.950050 10.089636 9.065121 9.527014 9.901061 10.408853 11.727372 12.185316 11.799338 12.340739 6.316282 7.991206 5.371909 5.924210 3.908932 3.413139 3.409814 4.309369 4.315792 2.163076 2.164964 2.493186 2.495862 1.092027 0.000000 2.329033 3.695708 1.355038 4.462787 4.131458 2.447461 2.759675 3.649493 4.582016 2.547700 5.550403 6.276825 6.020216 7.769095 8.413608 8.471805 9.881812 10.222885 10.283781 10.368315 6.419134 7.192651 6.484839 7.535691 8.479781 7.466245 7.679424 4.696636 4.829433 4.155309 3.713326 4.567976 5.889119 4.009638 6.551775 3.098680 6.591346 4.983347 7.644551 5.020600 6.210628 7.050675 0.000000 3.610277 4.861120 2.387845 5.668351 4.986672 2.823234 2.576012 4.166658 4.881479 3.932484 6.374277 7.058656 6.733436 8.538717 9.246445 9.131248 10.540180 10.834810 11.057139 10.945403 7.229818 7.842055 7.461200 8.466702 9.392254 8.263165 8.709543 5.617378 6.036131 4.934171 4.633553 4.950293 6.163470 4.070844 6.975621 3.218268 6.584542 4.683597 7.625143 4.460062 5.947104 6.622412 1.405678 0.000000 3.914427 5.045996 2.712298 5.767857 4.973987 2.850488 2.507562 4.088462 4.694120 4.339926 6.319355 7.120824 7.018362 8.549877 9.188622 9.184690 10.560394 10.744644 11.130906 11.000104 7.001564 7.477283 7.281944 8.169728 9.095762 7.831320 8.472108 6.098975 6.482161 5.590711 5.427202 5.597205 6.708368 4.803114 7.483261 4.090922 7.084510 5.314424 8.070809 5.092033 6.468146 7.084248 2.089620 1.104941 0.000000 4.085141 5.175434 2.769031 6.108983 5.127277 2.795231 2.248066 4.125105 4.685251 4.554753 6.435588 6.933163 6.389310 8.399930 9.221325 8.839576 10.247893 10.590931 10.819530 10.550125 7.442886 8.018562 7.831667 8.930867 9.785098 8.767735 9.263201 5.394137 6.123833 4.557451 4.391103 4.272454 5.392984 3.229665 6.292561 2.502549 5.657095 3.654112 6.689062 3.382294 4.916016 5.543988 2.094014 1.104079 1.791638 0.000000 4.329476 5.692378 3.267603 6.433919 5.977052 3.899836 3.659280 5.237849 5.978146 4.409509 7.384546 8.079387 7.703809 9.569333 10.263605 10.172802 11.587609 11.904627 12.076153 11.989961 8.213680 8.856128 8.347957 9.310641 10.275867 9.101994 9.467476 6.469311 6.791810 5.692048 5.234486 5.705956 6.956738 4.705815 7.808926 3.753337 7.325166 5.235582 8.383846 4.840861 6.573744 7.185094 2.014410 1.098990 1.792691 1.786353 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8392,-2.7821,.7961;-.3889,-1.9793,.8682;1.8036,-2.5432,-.1377;-1.2763,-2.5517,1.1772;-.6424,-1.2422,-.3469;1.5733,-1.5898,-1.2028;2.3214,-1.352,-1.9536;.3647,-.9768,-1.2513;.1084,-.2499,-2.0243;1.0185,-3.521,1.5776;-1.8066,-.419,-.3772;-1.754,.8971,-.0701;-.3204,1.7691,.4851;-3.0038,1.7317,-.1254;-4.1269,1.2897,-.0497;-2.7309,3.0205,-.3478;-3.8417,3.9108,-.4221;-4.5226,3.6174,-1.2349;-4.4048,3.9062,.5233;-3.4202,4.9047,-.613;-3.0571,-1.1388,-.8248;-3.6093,-.9451,-1.878;-3.4215,-2.0777,.0591;-4.567,-2.8568,-.2827;-5.4551,-2.2134,-.3688;-4.4158,-3.3762,-1.2408;-4.695,-3.5794,.5319;.5948,.5251,1.4316;-.3344,-.6564,2.344;1.9473,.4946,1.4289;2.3926,-.2669,2.0781;2.8751,1.2668,.5996;2.6781,2.6203,.2721;4.0144,.6111,.0936;1.8201,3.1575,.6798;4.1765,-.4355,.3567;3.5827,3.2893,-.555;4.9135,1.2785,-.7361;3.417,4.3415,-.7961;5.7874,.7517,-1.1261;4.6989,2.6215,-1.0659;5.4048,3.1475,-1.712;2.9549,-3.2531,-.0562;3.8461,-3.2637,-1.1432;3.3675,-3.628,-2.0701;4.2812,-2.2689,-1.3435;4.6606,-3.9493,-.8709; 0.2246380 0.1336972 0.0979824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9538,2.837,.5701;1.3712,1.4889,.9609;.4579,3.1018,-.6746;2.2389,1.4559,1.6373;1.5532,.6047,-.1659;.4854,2.096,-1.7106;.0711,2.2665,-2.6999;1.0138,.8856,-1.4034;1.0506,.0632,-2.1201;.9726,3.6242,1.3231;1.8986,-.7529,.1072;.9465,-1.7046,.1847;-.7952,-1.4184,.078;1.3195,-3.1383,.4446;2.3108,-3.503,1.0316;.3825,-3.9826,-.0112;.5981,-5.3733,.2328;1.5363,-5.705,-.2352;.6525,-5.5691,1.3136;-.2619,-5.8875,-.2118;3.3837,-1.0125,.1614;4.0238,-1.5021,-.7333;3.9256,-.4739,1.2657;5.3471,-.5768,1.3836;5.65,-1.6334,1.416;5.8437,-.0907,.5311;5.604,-.0721,2.3225;-1.0436,.2002,.8419;.0305,.6161,2.165;-1.968,1.0927,.4115;-2.01,2.015,1.0011;-2.8033,1.098,-.7875;-3.3739,-.0486,-1.3731;-3.0413,2.3493,-1.3959;-3.2708,-1.0199,-.8909;-2.6202,3.2473,-.9367;-4.1212,.0521,-2.5487;-3.7788,2.4447,-2.5745;-4.5628,-.8465,-2.9848;-3.9407,3.4205,-3.0375;-4.3178,1.2934,-3.1593;-4.9031,1.3668,-4.0781;-.0311,4.3455,-.9089;-.2521,4.7597,-2.2408;.6631,4.6789,-2.8527;-1.0575,4.1818,-2.7262;-.5587,5.8137,-2.187; 0.000000 1.464290 0.000000 1.365762 2.471902 0.000000 2.167378 1.100636 3.350434 0.000000 2.425639 1.443811 2.773749 2.108531 0.000000 2.443410 2.879335 1.444206 3.833150 2.398027 0.000000 3.434753 3.961889 2.224679 4.916034 3.373347 1.085963 0.000000 2.775995 2.466144 2.398249 3.327446 1.378916 1.355985 2.115752 0.000000 3.865241 3.410013 3.416643 4.179647 2.089244 2.149245 2.479893 1.091456 0.000000 1.089500 2.202110 2.128008 2.530533 3.416286 3.431627 4.340532 3.864602 4.953962 0.000000 3.740805 2.456125 4.188670 2.708419 1.427212 3.663039 4.509560 2.397798 2.519156 4.636175 0.000000 4.557853 3.313818 4.906913 3.710672 2.413278 4.271892 4.985586 3.038964 2.906531 5.449034 1.348419 0.000000 4.627028 3.731688 4.750643 4.460808 3.109285 4.146094 4.695242 3.282544 3.230134 5.486599 2.774910 1.768218 0.000000 5.987771 4.656253 6.397938 4.834747 3.799712 5.721799 6.376380 4.438513 4.110969 6.828120 2.477813 1.504121 2.750332 0.000000 6.499973 5.080095 7.068758 4.996311 4.345273 6.496219 7.226834 5.183739 4.923341 7.257588 2.930468 2.411037 3.860317 1.208395 0.000000 6.868058 5.644451 7.115718 5.978354 4.736847 6.312483 6.810010 5.102479 4.611076 7.745378 3.569772 2.354923 2.823110 1.341038 2.243995 0.000000 8.224877 6.943922 8.524648 7.162613 6.066967 7.718803 8.200260 6.482540 5.941099 9.071013 4.801601 3.685550 4.195985 2.358049 2.658828 1.428331 0.000000 8.599561 7.294542 8.883388 7.434940 6.310115 8.008519 8.471438 6.713642 6.087759 9.475176 4.977137 4.065406 4.889640 2.664008 2.655797 2.085180 1.099683 0.000000 8.444273 7.103301 8.898043 7.209185 6.412223 8.241858 8.822865 7.012548 6.608509 9.198857 5.119003 4.036798 4.566311 2.666222 2.664218 2.084557 1.099806 1.788433 0.000000 8.843404 7.645541 9.029919 7.974905 6.741377 8.157291 8.531638 6.994423 6.385581 9.713487 5.579789 4.372004 4.510128 3.238787 3.721637 2.020987 1.096205 1.807601 1.806824 0.000000 4.570529 3.308572 5.117261 3.095469 2.464397 4.644095 5.469201 3.415846 3.435969 5.353670 1.508667 2.533750 4.199430 2.976681 2.848025 4.225909 5.175104 5.058641 5.435993 6.098852 0.000000 5.472731 4.341974 5.823611 4.189877 3.296118 5.140226 5.804629 3.900057 3.635043 6.310065 2.405087 3.217724 4.887528 3.373157 3.170628 4.464628 5.258826 4.909190 5.665337 6.153978 1.204066 0.000000 4.503014 3.235826 5.345568 2.589830 2.973399 5.224780 6.171967 4.177479 4.474160 5.051514 2.351360 3.399816 4.958731 3.816481 3.440677 5.147323 6.011978 5.943586 6.056138 7.001863 1.342876 2.250061 0.000000 5.622838 4.500401 6.455393 3.722523 4.265019 6.352525 7.252284 5.355737 5.580835 6.065321 3.681393 4.698432 6.335695 4.864694 4.231579 6.179972 6.847231 6.591031 6.853284 7.887379 2.353416 2.662424 1.430077 0.000000 6.538587 5.316361 7.331402 4.607400 4.928964 7.096264 7.954448 5.982354 6.044556 7.037639 4.069551 4.862562 6.586113 4.686357 3.846271 5.941529 6.396022 6.018909 6.362018 7.463133 2.663716 2.698314 2.083360 1.099614 0.000000 5.699478 4.762727 6.375959 4.075600 4.402036 6.206392 7.022786 5.293802 5.479686 6.177039 4.022750 5.167972 6.785537 5.455673 4.937206 6.727941 7.450611 7.117675 7.587727 8.451852 2.652915 2.627309 2.089397 1.099813 1.788899 0.000000 5.758277 4.712463 6.748204 3.758778 4.801955 6.867834 7.829848 5.989138 6.363050 6.009289 4.370473 5.378476 6.913764 5.593328 4.927775 6.928319 7.584777 7.403883 7.466718 8.640063 3.237939 3.725500 2.023641 1.096414 1.805911 1.807401 0.000000 3.319045 2.739743 3.601868 3.603338 2.814732 3.528095 4.249290 3.121516 3.630150 4.002491 3.178728 2.832017 1.806984 4.109445 5.000153 4.500806 5.842078 6.533533 6.031941 6.227482 4.640572 5.572920 5.032593 6.460503 6.963861 6.900463 6.815914 0.000000 2.885909 2.002271 3.797970 2.420897 2.784203 4.173462 5.137385 3.711195 4.439430 3.262631 3.098090 3.185319 3.029323 4.326305 4.842683 5.099794 6.318912 6.927101 6.274457 6.930508 4.232141 5.369654 4.143513 5.504525 6.099154 6.079700 5.618037 1.754205 0.000000 3.406556 3.407219 3.331795 4.396863 3.601439 3.395431 3.900768 3.496762 4.071907 3.985757 4.295216 4.045991 2.791467 5.358169 6.309758 5.609099 6.958852 7.675056 7.215323 7.212657 5.756328 6.629095 6.157810 7.565907 8.153161 7.901763 7.895822 1.355138 2.701139 0.000000 3.105799 3.422161 3.174873 4.332528 4.005913 3.686066 4.253394 4.024952 4.787316 3.404303 4.872061 4.821012 3.757111 6.160479 7.008461 6.536015 7.872656 8.584997 8.043954 8.183881 6.242065 7.196167 6.441782 7.809687 8.494615 8.144731 8.004744 2.062212 2.734131 1.095424 0.000000 4.357001 4.542761 3.829312 5.606403 4.428230 3.558609 3.644799 3.872251 4.207010 5.009369 5.131650 4.781216 3.333728 6.038342 7.115626 6.046818 7.381565 8.088075 7.797933 7.455658 6.605605 7.305664 7.208690 8.599310 9.152809 8.827420 9.040159 2.560830 4.120736 1.461307 2.160855 0.000000 5.552672 5.507099 5.009588 6.544448 5.114802 4.428053 4.357534 4.486131 4.488530 6.296895 5.521459 4.882047 3.260638 5.905776 7.073267 5.607273 6.834292 7.576213 7.342119 6.717557 6.996403 7.566266 7.773525 9.161604 9.577127 9.412396 9.708824 3.224721 4.954844 2.542435 3.428591 1.408242 0.000000 4.479259 5.075915 3.651133 6.154546 5.066165 3.549723 3.375495 4.311127 4.742790 5.012878 6.023703 5.902041 4.627412 7.246914 8.293793 7.330250 8.691155 9.336638 9.148088 8.773382 7.416712 8.073895 7.974482 9.308745 9.965258 9.413324 9.717542 3.690175 5.011992 2.448993 2.630709 1.411604 2.421031 0.000000 5.904023 5.592126 5.562225 6.548145 5.141645 4.948717 5.024030 4.717093 4.621544 6.668984 5.271625 4.405781 2.688162 5.228954 6.404369 4.785205 5.931518 6.744475 6.399067 5.762653 6.737238 7.312240 7.532455 8.924039 9.234649 9.271492 9.486128 3.074397 4.786856 2.802958 3.792018 2.171302 1.089268 3.414583 0.000000 3.900317 4.756481 3.092682 5.783170 4.999471 3.401337 3.363602 4.359017 5.001332 4.261057 6.124555 6.204765 5.111628 7.629207 8.588079 7.883112 9.275724 9.895003 9.669722 9.462090 7.443024 8.169494 7.845093 9.137027 9.886942 9.216020 9.448716 3.864441 4.854890 2.623941 2.376085 2.162251 3.409042 1.092923 4.316729 0.000000 6.575630 6.674512 5.812201 7.742381 6.179235 5.108910 4.743620 5.326776 5.189567 7.327860 6.628717 6.019835 4.486005 6.981379 8.174820 6.557500 7.709914 8.396598 8.324909 7.458799 8.049991 8.488394 8.920672 10.271716 10.678767 10.431030 10.877694 4.581522 6.306699 3.805522 4.572851 2.435673 1.396656 2.787967 2.149561 3.880868 0.000000 5.695625 6.319444 4.689472 7.411433 6.133315 4.364754 3.856035 5.174058 5.403785 6.257614 7.046178 6.867120 5.555277 8.141099 9.244570 8.074449 9.389289 10.006965 9.948648 9.347533 8.410653 8.935766 9.089751 10.396069 11.020728 10.424324 10.878965 4.918458 6.349623 3.744714 4.012208 2.440999 2.797140 1.393612 3.885357 2.160763 2.417166 0.000000 7.525826 7.499007 6.792145 8.539744 6.888973 5.980442 5.589669 6.049673 5.751975 8.317730 7.163675 6.413516 4.888988 7.184281 8.392485 6.567561 7.581468 8.268193 8.244929 7.183193 8.548269 8.901040 9.500450 10.833353 11.148377 11.010373 11.494790 5.303213 7.053941 4.693389 5.530946 3.421182 2.155799 3.879808 2.466486 4.972661 1.092034 3.408083 0.000000 6.108394 6.923557 5.003335 7.993836 6.808731 4.806821 4.188131 5.800279 6.084925 6.572455 7.836079 7.780327 6.558650 9.100181 10.177145 9.091452 10.422400 11.005670 10.992911 10.399871 9.139608 9.642381 9.775686 11.035808 11.719955 10.990913 11.490453 5.815001 7.120550 4.605000 4.691856 3.427887 3.889279 2.156729 4.977345 2.487459 3.408508 1.092158 4.312428 0.000000 6.639361 7.027056 5.679033 8.125509 6.626015 5.080680 4.518858 5.628056 5.604728 7.315203 7.314431 6.919718 5.499353 8.025430 9.192797 7.735609 8.950822 9.581131 9.581551 8.758068 8.698156 9.125953 9.521471 10.841883 11.351482 10.899179 11.417404 5.284477 6.907623 4.279295 4.811975 2.820845 2.425407 2.419526 3.404907 3.411661 1.397320 1.399271 2.160980 2.163652 0.000000 7.620397 8.048193 6.582870 9.147738 7.587501 5.930595 5.239362 6.511093 6.401490 8.294071 8.262704 7.862653 6.473410 8.914653 10.092743 8.549424 9.709529 10.307408 10.394352 9.439987 9.607564 9.955273 10.482861 11.775993 12.269994 11.784021 12.386953 6.361089 7.992530 5.370854 5.881133 3.912678 3.414498 3.409684 4.303359 4.314651 2.163077 2.164881 2.491972 2.495295 1.091835 0.000000 2.330879 3.690852 1.356753 4.470473 4.129786 2.443284 2.745968 3.647875 4.579796 2.551309 5.545177 6.225284 5.897445 7.724176 8.417144 8.386463 9.805781 10.194195 10.183600 10.259279 6.443139 7.118056 6.603823 7.642570 8.568881 7.501127 7.855631 4.612339 4.833291 4.009402 3.604914 4.271560 5.540591 3.644580 6.267632 2.812528 6.152372 4.520237 7.197371 4.546673 5.723223 6.530899 0.000000 3.612816 4.856374 2.388717 5.670944 4.982827 2.814324 2.555694 4.160852 4.875313 3.935791 6.366115 7.007607 6.621268 8.488851 9.249317 9.044418 10.465165 10.804198 10.960731 10.838857 7.232440 7.730864 7.559079 8.541992 9.438113 8.268589 8.857994 5.560500 6.054817 4.840041 4.597171 4.693549 5.798217 3.782009 6.658771 3.097788 6.101435 4.231850 7.110958 4.004331 5.421170 6.043133 1.412262 0.000000 3.897780 5.022048 2.696952 5.747200 4.960855 2.829700 2.488707 4.075858 4.689468 4.318002 6.308052 7.074907 6.920448 8.509516 9.205755 9.119941 10.515264 10.744212 11.062553 10.930638 6.991285 7.347823 7.359091 8.216317 9.106842 7.812690 8.588749 6.051598 6.487207 5.517087 5.393874 5.394828 6.390351 4.612136 7.197278 4.062133 6.662601 4.979942 7.606427 4.776344 6.030349 6.591981 2.090820 1.103884 0.000000 4.088992 5.171591 2.769870 6.110382 5.115337 2.786101 2.223222 4.111555 4.666239 4.563890 6.412305 6.865727 6.268539 8.323952 9.193616 8.723611 10.138840 10.520484 10.692280 10.408933 7.419112 7.880213 7.902050 8.975167 9.796118 8.745951 9.378740 5.346510 6.149988 4.496296 4.415362 4.039365 5.009326 3.010514 5.943469 2.553031 5.145167 3.232036 6.134953 2.998278 4.377188 4.953800 2.093597 1.103805 1.795447 0.000000 4.330162 5.686618 3.267323 6.437536 5.973142 3.890779 3.638997 5.231905 5.971759 4.411291 7.377082 8.025847 7.582147 9.517942 10.266163 10.078992 11.503984 11.869186 11.970359 11.870427 8.225231 8.754044 8.459560 9.405643 10.343495 9.123698 9.641442 6.396923 6.804559 5.570058 5.167235 5.406895 6.553954 4.334802 7.465445 3.521266 6.783686 4.676417 7.811962 4.229499 5.958897 6.498005 2.016849 1.098953 1.795501 1.789579 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9221,-2.6429,.843;-.3548,-1.9284,.8982;1.8518,-2.3769,-.1215;-1.2065,-2.5375,1.2373;-.666,-1.2316,-.3274;1.5408,-1.5004,-1.2264;2.2684,-1.2457,-1.9912;.3018,-.951,-1.2687;-.0061,-.2595,-2.055;1.1568,-3.3474,1.6402;-1.8595,-.4495,-.3594;-1.8258,.8715,-.091;-.3949,1.773,.4252;-3.0824,1.6956,-.1541;-4.2009,1.2718,.0182;-2.8129,2.9905,-.3754;-3.9272,3.8839,-.3956;-4.6349,3.5981,-1.1872;-4.4507,3.8659,.5714;-3.5056,4.8769,-.5901;-3.0772,-1.2019,-.836;-3.5348,-1.1255,-1.9471;-3.4822,-2.0924,.0839;-4.5775,-2.9316,-.292;-5.4698,-2.3225,-.4966;-4.3301,-3.513,-1.1922;-4.7501,-3.5948,.5638;.5498,.603,1.4271;-.377,-.5589,2.3588;1.9042,.5628,1.4457;2.3217,-.186,2.1277;2.8905,1.2367,.604;2.7563,2.5453,.1012;4.0538,.5085,.2735;1.9069,3.161,.3943;4.1767,-.5,.6764;3.734,3.0876,-.7358;5.0223,1.0491,-.5703;3.6173,4.1068,-1.1104;5.9091,.4649,-.8253;4.8628,2.3411,-1.0835;5.6244,2.7698,-1.7379;3.0601,-2.9857,-.0199;3.9222,-2.9976,-1.1384;3.4378,-3.4423,-2.025;4.279,-1.9856,-1.3973;4.7867,-3.6128,-.8523; 0.2366233 0.1292569 0.0980389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9611,2.8569,.5345;1.3793,1.5065,.9293;.4609,3.1261,-.706;2.2588,1.4731,1.5858;1.5459,.6214,-.1964;.4802,2.1164,-1.7399;.0634,2.2829,-2.7286;1.0073,.9071,-1.4319;1.0435,.0849,-2.147;.9832,3.6442,1.2876;1.8777,-.735,.0833;.9251,-1.6878,.1833;-.8242,-1.4135,.107;1.3327,-3.1098,.4361;2.3663,-3.4391,.9661;.407,-3.9751,.0034;.678,-5.3595,.227;1.61,-5.6564,-.2764;.7796,-5.5635,1.3032;-.1765,-5.9059,-.1888;3.3588,-1.0027,.1509;3.9884,-1.5569,-.7122;3.885,-.5097,1.2818;5.2948,-.6856,1.4448;5.5442,-1.7565,1.4654;5.8437,-.2106,.6183;5.5507,-.2133,2.4006;-1.0473,.2101,.869;.0543,.6508,2.1683;-1.966,1.1059,.4282;-1.9867,2.0372,1.0012;-2.8095,1.1021,-.7679;-3.3788,-.0479,-1.3482;-3.0469,2.3479,-1.3878;-3.2714,-1.0166,-.8616;-2.6223,3.2486,-.9369;-4.1237,.0438,-2.5259;-3.7835,2.4356,-2.5673;-4.5624,-.8591,-2.9572;-3.9453,3.4091,-3.0367;-4.321,1.2804,-3.1455;-4.9046,1.3468,-4.0667;-.0393,4.3678,-.9328;-.273,4.7949,-2.2591;.6372,4.7219,-2.8795;-1.0826,4.2222,-2.7438;-.5788,5.848,-2.1955; 0.000000 1.467741 0.000000 1.364347 2.478049 0.000000 2.168906 1.098048 3.349229 0.000000 2.423529 1.441630 2.776789 2.099996 0.000000 2.439738 2.881801 1.445306 3.825915 2.398552 0.000000 3.432649 3.964162 2.227123 4.908148 3.372015 1.085830 0.000000 2.769519 2.464302 2.397796 3.315612 1.377752 1.354610 2.113085 0.000000 3.857576 3.405471 3.415396 4.163905 2.084493 2.147068 2.475875 1.090292 0.000000 1.089771 2.203436 2.124996 2.535696 3.414131 3.428262 4.339266 3.858481 4.946595 0.000000 3.734301 2.447089 4.187875 2.697875 1.424099 3.661580 4.506217 2.397896 2.518410 4.629008 0.000000 4.558393 3.311586 4.917343 3.706435 2.421172 4.285828 4.998818 3.057661 2.930344 5.445524 1.351045 0.000000 4.648211 3.749395 4.787478 4.474895 3.138507 4.191883 4.742509 3.332819 3.288496 5.499173 2.785902 1.772373 0.000000 5.979059 4.642818 6.399324 4.814852 3.790448 5.724934 6.380293 4.441990 4.118579 6.816468 2.461971 1.500721 2.763806 0.000000 6.465268 5.043228 7.037612 4.952299 4.302529 6.460843 7.189914 5.146509 4.884626 7.224216 2.886197 2.399318 3.875679 1.207276 0.000000 6.874926 5.643613 7.136733 5.967937 4.739682 6.336402 6.836965 5.124090 4.638216 7.748226 3.559142 2.352079 2.844062 1.339001 2.247877 0.000000 8.226986 6.937355 8.539494 7.143535 6.058340 7.732790 8.217010 6.490821 5.950723 9.071107 4.779742 3.680224 4.224037 2.352326 2.661699 1.428298 0.000000 8.576338 7.267283 8.867732 7.397191 6.278592 7.989580 8.452032 6.691614 6.064847 9.451968 4.941765 4.053338 4.906593 2.658839 2.651827 2.086164 1.100015 0.000000 8.457339 7.105239 8.924564 7.195980 6.410081 8.266231 8.850690 7.028647 6.624105 9.209989 5.099872 4.036875 4.607200 2.660534 2.672947 2.086035 1.100145 1.787032 0.000000 8.865871 7.656014 9.069244 7.970593 6.750748 8.197200 8.576998 7.025972 6.419768 9.732926 5.570667 4.375408 4.548547 3.238292 3.726262 2.026218 1.096205 1.805960 1.804862 0.000000 4.559855 3.289411 5.116576 3.065699 2.458634 4.646526 5.472335 3.417942 3.438590 5.341271 1.506627 2.528485 4.203371 2.937014 2.754131 4.191619 5.116030 4.989728 5.364781 6.054349 0.000000 5.495418 4.345787 5.862908 4.177677 3.313096 5.182315 5.849374 3.933978 3.664203 6.330983 2.400717 3.194178 4.883962 3.283716 2.998393 4.380197 5.128409 4.759486 5.514674 6.044397 1.203527 0.000000 4.521182 3.235361 5.375367 2.582306 2.989237 5.255389 6.203702 4.201467 4.492645 5.067054 2.348682 3.369810 4.936973 3.740281 3.314708 5.073408 5.909129 5.838822 5.931697 6.912132 1.341164 2.254572 0.000000 5.670809 4.516814 6.520839 3.727816 4.296011 6.416658 7.320960 5.403206 5.618541 6.112361 3.678678 4.657258 6.305705 4.753112 4.048056 6.065375 6.681546 6.422553 6.648392 7.736643 2.350062 2.668056 1.430038 0.000000 6.569184 5.317948 7.375276 4.608506 4.939852 7.135620 7.996579 6.006045 6.057744 7.071168 4.049316 4.794221 6.520728 4.541712 3.630322 5.783615 6.180203 5.806980 6.100907 7.258136 2.659325 2.683706 2.083554 1.099775 0.000000 5.766828 4.793343 6.470118 4.077070 4.452781 6.304241 7.129605 5.370632 5.547623 6.239546 4.036194 5.154081 6.794876 5.365432 4.757788 6.641353 7.304044 6.955704 7.400584 8.326566 2.649700 2.650456 2.089597 1.100093 1.788072 0.000000 5.828626 4.745846 6.834401 3.787399 4.845570 6.948474 7.915192 6.048634 6.409702 6.081219 4.374139 5.337318 6.880480 5.480875 4.754322 6.808449 7.412873 7.233418 7.252044 8.480065 3.238614 3.732999 2.028365 1.096342 1.804416 1.806242 0.000000 3.339338 2.751908 3.641192 3.611089 2.833580 3.573971 4.298018 3.162505 3.672027 4.011447 3.172737 2.821869 1.807310 4.107813 4.997905 4.514446 5.865965 6.541305 6.071311 6.267609 4.626070 5.566061 5.001637 6.430879 6.904456 6.908472 6.786717 0.000000 2.891092 2.005729 3.814947 2.423916 2.795933 4.195573 5.161717 3.732956 4.463222 3.255651 3.097076 3.188646 3.046601 4.333195 4.849459 5.119519 6.346712 6.940905 6.315954 6.971292 4.209862 5.352328 4.099556 5.456294 6.035498 6.054881 5.568732 1.759548 0.000000 3.412527 3.406299 3.355210 4.395951 3.599794 3.421327 3.933125 3.512848 4.090435 3.984950 4.275722 4.027840 2.784589 5.352960 6.301998 5.623885 6.988041 7.681944 7.265321 7.262814 5.733816 6.621623 6.129672 7.547306 8.103838 7.922225 7.882380 1.356716 2.704954 0.000000 3.095098 3.408395 3.176645 4.322601 3.989769 3.688558 4.263228 4.020102 4.785937 3.389024 4.843660 4.798274 3.749369 6.150587 6.995676 6.547730 7.900059 8.588299 8.094062 8.233191 6.207933 7.180183 6.406423 7.786548 8.445239 8.155702 7.989754 2.058657 2.729490 1.093625 0.000000 4.358105 4.537667 3.846530 5.600539 4.418992 3.577066 3.673179 3.879038 4.216949 5.007244 5.105816 4.757731 3.321878 6.028979 7.100598 6.059622 7.409810 8.090151 7.848694 7.508710 6.581990 7.299656 7.184391 8.589036 9.107349 8.861360 9.036779 2.565234 4.126332 1.463643 2.163588 0.000000 5.551280 5.499322 5.022910 6.534882 5.101694 4.441736 4.380294 4.489645 4.495886 6.293343 5.491071 4.853697 3.241608 5.895592 7.061333 5.619800 6.866756 7.582333 7.398950 6.776105 6.968080 7.547003 7.739016 9.134457 9.510802 9.431266 9.685907 3.227687 4.963844 2.546094 3.435796 1.408269 0.000000 4.474177 5.066372 3.657177 6.144782 5.049177 3.552172 3.387671 4.302840 4.735975 5.007994 5.993315 5.876412 4.617606 7.231515 8.266361 7.337925 8.711293 9.326845 9.190977 8.820568 7.391021 8.074607 7.958849 9.317139 9.939495 9.466456 9.738100 3.696120 5.014304 2.451250 2.632038 1.411567 2.418983 0.000000 5.904853 5.585949 5.578205 6.540072 5.131505 4.966023 5.049123 4.725835 4.635162 6.666678 5.242667 4.376441 2.661650 5.221513 6.402583 4.799149 5.970259 6.760027 6.463102 5.825517 6.707105 7.281445 7.487676 8.877445 9.147547 9.269640 9.440203 3.073481 4.798010 2.805831 3.800781 2.170513 1.089366 3.412799 0.000000 3.893488 4.746619 3.094223 5.774240 4.982394 3.398801 3.369819 4.347550 4.991116 4.254987 6.095832 6.181163 5.104606 7.612922 8.557570 7.889351 9.292218 9.881593 9.707912 9.505048 7.418220 8.175805 7.835275 9.155864 9.874867 9.276746 9.482702 3.869619 4.853357 2.623985 2.372294 2.161204 3.407027 1.093023 4.314933 0.000000 6.567707 6.660409 5.816471 7.725674 6.156686 5.109726 4.752576 5.316910 5.181302 7.320300 6.590221 5.985682 4.465625 6.963586 8.151341 6.563215 7.734989 8.392062 8.375316 7.512728 8.015501 8.465103 8.885021 10.247256 10.613181 10.454698 10.859589 4.584393 6.313424 3.809234 4.580444 2.436707 1.396516 2.786381 2.149535 3.879393 0.000000 5.684166 6.304276 4.685721 7.394895 6.108607 4.354935 3.853335 5.155302 5.385419 6.248411 7.009079 6.836605 5.542924 8.120850 9.209596 8.078715 9.406201 9.990873 9.989416 9.394071 8.379916 8.932170 9.071685 10.404505 10.992816 10.480171 10.900648 4.924148 6.351374 3.747568 4.015115 2.442220 2.796001 1.393391 3.884486 2.160401 2.416270 0.000000 7.517294 7.483647 6.795843 8.521017 6.864798 5.980222 5.596681 6.038857 5.742325 8.309792 7.122830 6.376668 4.865200 7.164704 8.369900 6.570329 7.606193 8.264268 8.295735 7.236716 8.510363 8.868095 9.457755 10.796839 11.068325 11.022365 11.462896 5.304571 7.061466 4.697175 5.539989 3.422279 2.155932 3.878797 2.466349 4.971789 1.092578 3.407940 0.000000 6.093594 6.906612 4.992725 7.975460 6.781799 4.789392 4.175348 5.776171 6.060601 6.560950 7.798449 7.750388 6.548378 9.078302 10.136922 9.094599 10.436275 10.984707 11.030334 10.444364 9.109105 9.644107 9.763217 11.055792 11.704870 11.058373 11.526566 5.821224 7.120246 4.607423 4.692902 3.429251 3.888822 2.156961 4.977177 2.487052 3.408577 1.092844 4.313361 0.000000 6.627898 7.010659 5.676703 8.106642 6.599449 5.072124 4.516902 5.609550 5.586132 7.305880 7.274001 6.885710 5.482965 8.004201 9.159640 7.738849 8.969504 9.566962 9.625299 8.806925 8.663649 9.111410 9.494416 10.835130 11.305128 10.941299 11.421123 5.289497 6.912066 4.283472 4.818414 2.823016 2.425385 2.419275 3.404993 3.411378 1.397169 1.399261 2.161286 2.164396 0.000000 7.606424 8.029503 6.576372 9.125882 7.557417 5.916259 5.229528 6.487378 6.376362 8.283308 8.219228 7.826662 6.456609 8.890529 10.054833 8.549933 9.725009 10.288359 10.435453 9.486573 9.570384 9.938288 10.455110 11.770074 12.223415 11.827994 12.392474 6.366424 7.996883 5.375628 5.888467 3.915486 3.415195 3.410273 4.304128 4.315206 2.163763 2.165776 2.492850 2.496815 1.092473 0.000000 2.331657 3.696865 1.357716 4.472584 4.134082 2.447471 2.753592 3.649743 4.581460 2.549375 5.544863 6.232665 5.926192 7.724701 8.386875 8.407076 9.822395 10.180095 10.212777 10.301511 6.447000 7.167468 6.640337 7.722820 8.627492 7.614310 7.959055 4.642063 4.841647 4.025464 3.600635 4.285513 5.551803 3.651353 6.280374 2.815023 6.157695 4.519255 7.202571 4.539004 5.723761 6.528280 0.000000 3.617092 4.869276 2.394954 5.676993 4.998161 2.830464 2.577561 4.175930 4.891815 3.934660 6.379043 7.030409 6.666768 8.504563 9.228564 9.082621 10.497472 10.803044 11.004320 10.899684 7.253340 7.803707 7.613520 8.646121 9.520141 8.411269 8.983959 5.604012 6.073124 4.867924 4.601267 4.721645 5.824770 3.800178 6.687072 3.107782 6.121449 4.240819 7.131201 4.001356 5.433600 6.050449 1.412873 0.000000 3.903668 5.039491 2.702216 5.755294 4.983873 2.848205 2.510135 4.096958 4.712024 4.318096 6.332029 7.109723 6.978356 8.533059 9.185842 9.165237 10.549236 10.743866 11.104291 10.993302 7.025791 7.439794 7.431933 8.344666 9.215541 7.979461 8.739475 6.102896 6.511069 5.549183 5.399358 5.426011 6.420606 4.629692 7.230490 4.070481 6.684059 4.986733 7.628246 4.769495 6.041474 6.596399 2.091138 1.104000 0.000000 4.097282 5.189147 2.781418 6.121095 5.134570 2.807939 2.252651 4.132587 4.689722 4.566572 6.428766 6.893956 6.320899 8.348886 9.184371 8.772737 10.184969 10.532017 10.752008 10.484623 7.443434 7.952339 7.954385 9.071998 9.867924 8.884083 9.494154 5.399070 6.178646 4.533553 4.429065 4.076878 5.045154 3.034831 5.981505 2.565784 5.172536 3.243136 6.162341 2.990360 4.393553 4.962424 2.095045 1.103742 1.796087 0.000000 4.332540 5.696224 3.272337 6.441271 5.985643 3.905621 3.661471 5.245066 5.987234 4.407785 7.386644 8.044163 7.621665 9.530031 10.242967 10.114308 11.534954 11.866893 12.012833 11.930738 8.242708 8.825592 8.510966 9.509892 10.426941 9.266744 9.769058 6.433985 6.815745 5.594242 5.169487 5.434803 6.581701 4.358255 7.493452 3.537907 6.809133 4.696009 7.838011 4.241370 5.980795 6.517222 2.019025 1.098395 1.792931 1.788165 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9538,-2.651,.8024;-.3312,-1.9442,.8629;1.8857,-2.3779,-.1559;-1.1805,-2.5644,1.1785;-.6377,-1.2364,-.355;1.5709,-1.4931,-1.2545;2.2955,-1.2275,-2.0183;.3298,-.9519,-1.2938;.017,-.2607,-2.0768;1.1911,-3.358,1.597;-1.8282,-.4551,-.3739;-1.811,.8638,-.0816;-.3981,1.7835,.4655;-3.0871,1.6497,-.1591;-4.1903,1.1715,-.0502;-2.855,2.9527,-.3624;-4.0027,3.8011,-.417;-4.6706,3.4945,-1.2356;-4.5621,3.7543,.5292;-3.6217,4.8146,-.5884;-3.0481,-1.2073,-.8387;-3.5512,-1.0798,-1.9246;-3.474,-2.0612,.1038;-4.6175,-2.8496,-.2365;-5.4821,-2.1993,-.4344;-4.4187,-3.4558,-1.1327;-4.8112,-3.4927,.63;.541,.5979,1.4548;-.3732,-.6055,2.3559;1.8972,.5616,1.4616;2.3163,-.2043,2.1203;2.8776,1.2555,.6252;2.7298,2.5653,.1295;4.0453,.541,.281;1.8737,3.1697,.4272;4.177,-.4708,.673;3.6968,3.1215,-.7107;5.0046,1.0951,-.5641;3.5669,4.1415,-1.08;5.8958,.5197,-.827;4.8308,2.3883,-1.0693;5.5844,2.8279,-1.7268;3.102,-2.9712,-.0457;3.9789,-2.9774,-1.1534;3.5082,-3.4251,-2.0461;4.3349,-1.964,-1.4075;4.843,-3.5888,-.8604; 0.2387203 0.1287365 0.0981379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9448,2.812,.5093;1.3772,1.4643,.9069;.4363,3.0815,-.7263;2.2706,1.4263,1.5389;1.516,.5738,-.2148;.4561,2.0707,-1.7593;.0351,2.2348,-2.7465;.9805,.8631,-1.4492;1.0181,.04,-2.1607;.9676,3.6001,1.2617;1.8324,-.7813,.0733;.878,-1.7312,.2032;-.8779,-1.4542,.1646;1.3203,-3.1392,.4458;2.3869,-3.4318,.9241;.3801,-4.0217,.0868;.6948,-5.3967,.3221;1.5973,-5.6862,-.2366;.8738,-5.5745,1.3931;-.171,-5.975,-.0206;3.3077,-1.0594,.1523;3.9482,-1.5307,-.7492;3.8268,-.5084,1.2574;5.2485,-.614,1.3918;5.5455,-1.6722,1.4283;5.7555,-.1329,.5421;5.509,-.111,2.3303;-1.0565,.1764,.9153;.0669,.6333,2.199;-1.95,1.0911,.454;-1.9481,2.0239,1.0202;-2.7791,1.1167,-.7527;-3.2688,-.015,-1.4338;-3.067,2.3896,-1.2942;-3.1204,-1.0107,-1.0184;-2.6986,3.2775,-.7726;-3.9824,.123,-2.6261;-3.7743,2.5247,-2.4867;-4.3564,-.7694,-3.1353;-3.9775,3.5212,-2.889;-4.2305,1.3882,-3.1639;-4.7894,1.4901,-4.098;-.0915,4.3158,-.9429;-.3167,4.7614,-2.2697;.6012,4.7017,-2.879;-1.1201,4.1901,-2.7648;-.626,5.8117,-2.1951; 0.000000 1.470107 0.000000 1.363062 2.483486 0.000000 2.176691 1.095071 3.351946 0.000000 2.420757 1.438933 2.777705 2.090929 0.000000 2.436088 2.885193 1.445280 3.819135 2.397795 0.000000 3.429357 3.967564 2.226798 4.900579 3.370613 1.085686 0.000000 2.763121 2.463673 2.395746 3.303073 1.376229 1.352591 2.111460 0.000000 3.849449 3.401149 3.412681 4.144670 2.078305 2.144982 2.475182 1.088706 0.000000 1.089841 2.203433 2.122162 2.549475 3.411635 3.424427 4.335764 3.852258 4.938603 0.000000 3.726882 2.438225 4.184417 2.685862 1.421073 3.658764 4.503121 2.397439 2.515639 4.621336 0.000000 4.553950 3.309905 4.921451 3.700442 2.427915 4.299303 5.014011 3.077573 2.957202 5.436059 1.352768 0.000000 4.652051 3.762219 4.805545 4.483263 3.160336 4.231555 4.787142 3.380567 3.351815 5.491411 2.794105 1.778085 0.000000 5.963342 4.626888 6.391537 4.789783 3.776392 5.722985 6.381395 4.441291 4.122221 6.797630 2.441454 1.495631 2.783935 0.000000 6.421628 4.999244 6.996567 4.898329 4.254525 6.419262 7.149471 5.104625 4.841851 7.181684 2.838448 2.385085 3.891920 1.205030 0.000000 6.870034 5.635935 7.149811 5.946810 4.743460 6.366471 6.876820 5.155747 4.685726 7.734213 3.551042 2.346962 2.860228 1.338581 2.253091 0.000000 8.214606 6.919606 8.546633 7.107556 6.050575 7.755743 8.251735 6.511874 5.985533 9.049809 4.760019 3.672005 4.247516 2.345803 2.661969 1.429998 0.000000 8.555776 7.244724 8.857738 7.361669 6.260579 7.986925 8.454716 6.689138 6.068535 9.427437 4.920303 4.043885 4.919079 2.651369 2.655710 2.087227 1.100203 0.000000 8.433240 7.073542 8.922396 7.140322 6.387459 8.280191 8.878327 7.037973 6.646279 9.176022 5.063158 4.023299 4.642709 2.650919 2.664638 2.088377 1.100258 1.786514 0.000000 8.873424 7.655138 9.104238 7.948199 6.765435 8.255356 8.653015 7.080085 6.494218 9.727477 5.567519 4.377318 4.579527 3.237811 3.728659 2.032376 1.096137 1.804645 1.802892 0.000000 4.549580 3.265844 5.115045 3.029457 2.452010 4.645792 5.473956 3.417073 3.435223 5.330859 1.503332 2.521299 4.204184 2.891580 2.659294 4.165357 5.066303 4.948075 5.277210 6.024431 0.000000 5.428020 4.280567 5.797068 4.098086 3.260413 5.117175 5.786219 3.876536 3.611797 6.265214 2.390593 3.220819 4.912523 3.304813 2.975285 4.431261 5.165138 4.801898 5.513082 6.103374 1.202120 0.000000 4.459909 3.164701 5.321451 2.498876 2.945926 5.207099 6.158974 4.160268 4.457923 5.005488 2.335420 3.361785 4.921707 3.723198 3.275792 5.059016 5.880398 5.831990 5.865463 6.891968 1.339574 2.255287 0.000000 5.571140 4.420568 6.426473 3.612778 4.233613 6.332754 7.240159 5.335568 5.562765 6.008400 3.665525 4.664938 6.304352 4.764705 4.043248 6.084189 6.689877 6.458375 6.613962 7.752827 2.345580 2.667428 1.431901 0.000000 6.489922 5.242596 7.303662 4.509800 4.897079 7.076163 7.940874 5.962096 6.025783 6.984409 4.051789 4.825948 6.550211 4.579318 3.650699 5.831121 6.214898 5.871360 6.087219 7.300145 2.647963 2.704233 2.082681 1.099730 0.000000 5.640583 4.674812 6.343081 3.945796 4.364142 6.183526 7.010243 5.268542 5.456950 6.113647 4.003866 5.143839 6.774271 5.358953 4.730383 6.650238 7.305239 6.981159 7.359758 8.340887 2.646209 2.624437 2.091044 1.100224 1.788498 0.000000 5.717716 4.645445 6.728100 3.671125 4.784455 6.856867 7.825599 5.978342 6.353000 5.961432 4.365896 5.347483 6.876616 5.501534 4.770031 6.828876 7.426164 7.278301 7.225890 8.495647 3.238748 3.732977 2.034453 1.096161 1.803406 1.805188 0.000000 3.334097 2.753433 3.655497 3.608418 2.837724 3.609635 4.340151 3.195562 3.712709 3.992309 3.157797 2.808577 1.803967 4.106376 4.987621 4.513820 5.871798 6.537527 6.085012 6.284923 4.599476 5.543636 4.942909 6.372123 6.875089 6.829181 6.722408 0.000000 2.893544 2.019155 3.832446 2.433280 2.816019 4.229122 5.198405 3.767845 4.501542 3.239099 3.104285 3.198677 3.064165 4.344636 4.851080 5.121408 6.346430 6.943332 6.311677 6.975169 4.190102 5.332875 4.040654 5.390325 5.993703 5.974290 5.494357 1.765968 0.000000 3.368074 3.378468 3.323988 4.370634 3.567607 3.412810 3.935937 3.501704 4.092815 3.931834 4.237589 4.003225 2.777014 5.346962 6.283846 5.630769 7.007420 7.680633 7.299760 7.302127 5.688464 6.565860 6.047716 7.456812 8.047818 7.802555 7.784733 1.359341 2.705971 0.000000 3.041524 3.373925 3.139126 4.292275 3.953237 3.675262 4.262061 4.002755 4.780423 3.323244 4.801882 4.770240 3.738282 6.137573 6.969005 6.545374 7.908077 8.578769 8.114106 8.259845 6.154963 7.108655 6.310196 7.673794 8.365542 8.014093 7.866590 2.054112 2.717314 1.091160 0.000000 4.281834 4.488845 3.768285 5.554022 4.362584 3.519944 3.625641 3.832036 4.190562 4.925741 5.054785 4.732764 3.326498 6.029439 7.084413 6.090079 7.459743 8.105486 7.919653 7.591547 6.527144 7.229539 7.093642 8.487427 9.046238 8.722259 8.927806 2.575622 4.128684 1.464355 2.157935 0.000000 5.433387 5.408524 4.880197 6.449775 4.972625 4.281486 4.207220 4.339172 4.348470 6.187206 5.374102 4.777194 3.215985 5.861180 7.015833 5.628576 6.910606 7.568032 7.487406 6.864145 6.845188 7.406218 7.604849 8.993723 9.414378 9.238855 9.551350 3.232514 4.974363 2.554732 3.453006 1.408678 0.000000 4.418819 5.044997 3.615900 6.119248 5.046431 3.567975 3.428758 4.328630 4.791638 4.927124 5.994098 5.898028 4.657807 7.269365 8.279837 7.409120 8.797168 9.385781 9.283266 8.942965 7.390880 8.054803 7.901544 9.240345 9.903861 9.358010 9.640507 3.717867 5.010881 2.447502 2.596580 1.412932 2.417032 0.000000 5.785548 5.482753 5.429657 6.445319 4.965136 4.778630 4.845268 4.529287 4.419941 6.570395 5.076874 4.242521 2.573890 5.137514 6.321849 4.747765 5.965720 6.687906 6.526692 5.860011 6.533973 7.092849 7.327699 8.718062 9.028966 9.054686 9.300030 3.067283 4.818027 2.820599 3.839161 2.170931 1.089039 3.411861 0.000000 3.890289 4.766568 3.141399 5.784726 5.038253 3.518804 3.529406 4.452315 5.120770 4.205189 6.141614 6.231484 5.155793 7.668749 8.588164 7.968423 9.378433 9.954386 9.788282 9.621021 7.465911 8.203651 7.812496 9.109570 9.864535 9.210385 9.406137 3.893879 4.844617 2.616335 2.312723 2.162368 3.406252 1.093721 4.315883 0.000000 6.429547 6.557934 5.646865 7.625408 6.020818 4.924000 4.540386 5.154041 5.022823 7.190851 6.474311 5.921753 4.462445 6.942413 8.112282 6.600747 7.812505 8.401748 8.496964 7.648653 7.890682 8.315816 8.744387 10.094373 10.509167 10.243556 10.710214 4.594074 6.319745 3.815175 4.587763 2.438277 1.396400 2.783773 2.147765 3.877466 0.000000 5.597133 6.259218 4.597585 7.345230 6.078982 4.316377 3.829213 5.142496 5.408004 6.139406 6.994108 6.855053 5.590125 8.162913 9.223532 8.169258 9.518921 10.066515 10.112076 9.555661 8.364422 8.893911 8.999662 10.310359 10.945270 10.346622 10.785627 4.947135 6.347253 3.745790 3.985442 2.445285 2.795325 1.392971 3.883565 2.159148 2.414733 0.000000 7.362810 7.362166 6.603135 8.401539 6.694592 5.754934 5.334913 5.830131 5.521732 8.171290 6.971055 6.282474 4.843292 7.117891 8.308957 6.587358 7.673326 8.247625 8.423191 7.370071 8.344403 8.674045 9.291259 10.619384 10.940211 10.778584 11.297421 5.309480 7.070144 4.704810 5.556066 3.423684 2.155672 3.876942 2.463084 4.970650 1.093302 3.407361 0.000000 6.023321 6.878372 4.934804 7.939400 6.783582 4.799687 4.216194 5.806954 6.132315 6.456681 7.812927 7.792681 6.609594 9.140490 10.168119 9.205441 10.567446 11.085581 11.162619 10.625290 9.127180 9.639385 9.712765 10.979243 11.674691 10.947896 11.420534 5.847466 7.112334 4.603495 4.652109 3.432442 3.889031 2.157048 4.977139 2.484796 3.408413 1.093749 4.314312 0.000000 6.504060 6.929837 5.530611 8.023851 6.510164 4.939919 4.368784 5.510963 5.511041 7.176237 7.207265 6.867688 5.513425 8.021122 9.150659 7.816128 9.079968 9.621815 9.762156 8.976521 8.591362 9.013436 9.384283 10.705782 11.226058 10.759557 11.282375 5.308722 6.913618 4.287010 4.808314 2.827385 2.426329 2.419084 3.404423 3.410910 1.397006 1.399373 2.161446 2.165465 0.000000 7.473646 7.942024 6.419396 9.034521 7.461661 5.772531 5.065310 6.379771 6.291476 8.143807 8.149033 7.810029 6.491356 8.910898 10.047172 8.638025 9.850937 10.353671 10.589231 9.678987 9.493517 9.832870 10.339865 11.632871 12.138778 11.634409 12.245159 6.386949 7.998100 5.379804 5.878221 3.920655 3.416897 3.411254 4.303812 4.315616 2.164829 2.167296 2.493845 2.499290 1.093276 0.000000 2.333268 3.702622 1.359782 4.481956 4.137194 2.450791 2.756654 3.650505 4.582185 2.548383 5.542032 6.230503 5.927702 7.713494 8.345885 8.414079 9.825998 10.168097 10.208149 10.332368 6.453421 7.109006 6.592969 7.633378 8.558861 7.495543 7.853419 4.638792 4.843290 3.975364 3.543052 4.182519 5.393657 3.561949 6.127891 2.811427 5.962553 4.376528 6.989555 4.418096 5.534833 6.325297 0.000000 3.621356 4.881639 2.402320 5.685283 5.011701 2.845600 2.595148 4.189582 4.907677 3.933031 6.389815 7.049562 6.698834 8.513108 9.199956 9.120417 10.532203 10.814308 11.030151 10.970461 7.272155 7.751904 7.574962 8.559935 9.456837 8.290487 8.879162 5.631457 6.095699 4.853529 4.580194 4.652783 5.676906 3.760484 6.537826 3.180669 5.922795 4.123662 6.903419 3.914443 5.243604 5.835180 1.417595 0.000000 3.894793 5.041374 2.699311 5.747428 4.997410 2.863028 2.534507 4.113755 4.735122 4.300348 6.347849 7.138553 7.024724 8.547005 9.154621 9.216479 10.594041 10.764914 11.132196 11.079722 7.050124 7.387906 7.393203 8.251852 9.144672 7.851359 8.624693 6.133748 6.528670 5.536584 5.373363 5.366588 6.270019 4.616676 7.067096 4.165856 6.483748 4.902898 7.387572 4.728476 5.865654 6.392176 2.092158 1.103390 0.000000 4.108847 5.210319 2.794076 6.136573 5.150633 2.826180 2.271152 4.148782 4.707475 4.573766 6.441038 6.918341 6.363820 8.365535 9.165229 8.821367 10.233748 10.550714 10.798680 10.571755 7.461388 7.904319 7.919987 8.995305 9.817285 8.769160 9.402404 5.445799 6.220868 4.544551 4.438892 4.030704 4.906233 3.032309 5.839444 2.700622 4.975304 3.145701 5.933530 2.937244 4.205247 4.746721 2.095959 1.103161 1.799412 0.000000 4.333558 5.703954 3.277241 6.447121 5.995475 3.918684 3.679074 5.256065 6.001452 4.402338 7.393086 8.056668 7.643665 9.533193 10.210352 10.144786 11.563298 11.873569 12.032099 11.994334 8.258173 8.770737 8.467115 9.416241 10.355009 9.140847 9.653875 6.451103 6.826766 5.572670 5.141332 5.362797 6.443166 4.298976 7.358797 3.569527 6.619158 4.560825 7.622995 4.118280 5.787745 6.295362 2.022778 1.097476 1.790541 1.788394 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0022,-2.588,.7922;-.3071,-1.9215,.842;1.9356,-2.2953,-.1571;-1.1479,-2.5612,1.1301;-.6109,-1.2063,-.3691;1.604,-1.4241,-1.2615;2.3261,-1.1425,-2.0218;.3533,-.9108,-1.3056;.0255,-.232,-2.0911;1.2526,-3.2857,1.5912;-1.8101,-.444,-.384;-1.8304,.8718,-.0706;-.4469,1.8238,.5138;-3.1343,1.5967,-.1768;-4.208,1.0524,-.1234;-2.9568,2.9162,-.3158;-4.1502,3.7011,-.382;-4.7647,3.3958,-1.2421;-4.7455,3.5778,.5351;-3.829,4.7435,-.4904;-3.0178,-1.216,-.8375;-3.4597,-1.1702,-1.9545;-3.3766,-2.1087,.0946;-4.4533,-2.9809,-.2665;-5.3607,-2.3941,-.4709;-4.1974,-3.5619,-1.1652;-4.613,-3.6467,.5895;.493,.6324,1.4892;-.3963,-.6101,2.3747;1.8519,.5985,1.4762;2.2735,-.1689,2.1273;2.8327,1.2793,.6284;2.6493,2.5297,.006;4.0433,.5921,.3863;1.7571,3.1188,.2132;4.2022,-.3769,.868;3.6208,3.0492,-.852;5.0087,1.1096,-.4743;3.4586,4.0235,-1.3208;5.9342,.5542,-.651;4.7982,2.341,-1.1048;5.5551,2.7526,-1.7778;3.1748,-2.8383,-.021;4.0624,-2.8507,-1.1263;3.6051,-3.3305,-2.0084;4.3969,-1.8349,-1.3969;4.9359,-3.4379,-.8153; 0.2427161 0.1287372 0.0992101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9383,2.8333,.4999;1.3823,1.4923,.8968;.4084,3.0895,-.7303;2.2734,1.4647,1.5351;1.52,.5976,-.2213;.4213,2.0744,-1.7588;-.009,2.2318,-2.7434;.9591,.8714,-1.4485;.994,.0442,-2.1573;.9588,3.6245,1.2495;1.855,-.755,.0662;.9059,-1.7102,.1946;-.8467,-1.4372,.1492;1.3391,-3.1212,.455;2.4014,-3.4228,.9417;.4009,-4.0042,.0967;.7036,-5.3787,.3405;1.6074,-5.679,-.2103;.8733,-5.5523,1.4137;-.1657,-5.9494,-.0063;3.3381,-1.0178,.1294;3.9815,-1.4678,-.782;3.8554,-.5682,1.2807;5.2702,-.7172,1.4273;5.5447,-1.7814,1.3871;5.8026,-.1841,.6255;5.5232,-.293,2.406;-1.0336,.1977,.888;.0755,.6441,2.1828;-1.9402,1.1036,.4369;-1.9636,2.0262,1.0219;-2.7726,1.1259,-.7641;-3.2387,-.0081,-1.4575;-3.0927,2.3989,-1.2862;-3.0601,-1.0057,-1.0587;-2.743,3.2867,-.7538;-3.9631,.1292,-2.6433;-3.811,2.5335,-2.4718;-4.318,-.7646,-3.1624;-4.04,3.53,-2.8587;-4.2453,1.3957,-3.1614;-4.8129,1.497,-4.0897;-.1151,4.3217,-.9543;-.3469,4.7469,-2.2829;.5657,4.6748,-2.8995;-1.1546,4.1709,-2.7654;-.6534,5.7995,-2.2216; 0.000000 1.467293 0.000000 1.363795 2.479304 0.000000 2.174216 1.096478 3.354161 0.000000 2.420119 1.438619 2.775637 2.098703 0.000000 2.438239 2.883465 1.445095 3.827751 2.398279 0.000000 3.431932 3.966514 2.227600 4.909487 3.371789 1.085973 0.000000 2.765181 2.462765 2.395663 3.313830 1.376787 1.353803 2.112954 0.000000 3.852689 3.402244 3.413656 4.157945 2.081079 2.146754 2.476908 1.089852 0.000000 1.090039 2.202299 2.123344 2.544563 3.411799 3.426527 4.338050 3.854731 4.942255 0.000000 3.728851 2.442041 4.184145 2.694364 1.422820 3.659442 4.504340 2.396275 2.514770 4.624210 0.000000 4.553918 3.313049 4.913268 3.707714 2.424082 4.286482 5.000819 3.060631 2.935512 5.438304 1.352685 0.000000 4.641797 3.756207 4.779032 4.480672 3.143018 4.192751 4.746556 3.338131 3.301895 5.485518 2.787700 1.774303 0.000000 5.968182 4.634820 6.390942 4.803102 3.784145 5.721702 6.379815 4.439466 4.118657 6.802999 2.452813 1.498808 2.776240 0.000000 6.440076 5.019822 7.012652 4.925010 4.277030 6.436796 7.166862 5.121830 4.858445 7.200029 2.860440 2.393244 3.888581 1.206734 0.000000 6.870478 5.640493 7.141749 5.956868 4.746599 6.355531 6.864529 5.144980 4.671394 7.735498 3.559891 2.350956 2.854655 1.337333 2.248178 0.000000 8.216960 6.926854 8.540757 7.122058 6.057948 7.748290 8.242472 6.506151 5.977601 9.052625 4.772840 3.676975 4.239815 2.348076 2.658927 1.428417 0.000000 8.568083 7.259765 8.865363 7.383933 6.277241 7.995009 8.462281 6.697853 6.076378 9.439677 4.938006 4.050592 4.913760 2.656497 2.654854 2.086803 1.100166 0.000000 8.435447 7.081793 8.915836 7.156258 6.396232 8.272505 8.868518 7.032953 6.639763 9.178634 5.078658 4.030905 4.635880 2.654389 2.663156 2.086632 1.100250 1.786619 0.000000 8.866301 7.654465 9.085980 7.955736 6.763936 8.233893 8.628319 7.061744 6.472622 9.721183 5.574073 4.377118 4.565989 3.236670 3.724610 2.028629 1.096177 1.805114 1.803807 0.000000 4.552713 3.273304 5.117812 3.045017 2.457259 4.651299 5.478655 3.423208 3.442629 5.335413 1.507565 2.529733 4.205824 2.920005 2.705778 4.188952 5.099356 4.983799 5.318439 6.051129 0.000000 5.422546 4.282107 5.791269 4.109262 3.261829 5.116292 5.784304 3.879540 3.619790 6.260627 2.397885 3.236085 4.917312 3.353568 3.047932 4.475124 5.225010 4.868085 5.582528 6.155182 1.202989 0.000000 4.548484 3.241738 5.413311 2.588394 3.011479 5.292818 6.242240 4.231881 4.514619 5.096059 2.347608 3.344149 4.913734 3.678468 3.221443 5.014161 5.827464 5.779050 5.809583 6.839817 1.339781 2.253822 0.000000 5.677254 4.503222 6.540882 3.708500 4.302428 6.438606 7.345783 5.420251 5.631586 6.121310 3.676647 4.642537 6.290355 4.709359 3.973174 6.023760 6.615554 6.381086 6.535339 7.679894 2.346870 2.665513 1.430212 0.000000 6.580350 5.318146 7.388512 4.610864 4.944163 7.142287 8.000573 6.008732 6.050102 7.090368 4.051158 4.790131 6.519226 4.511114 3.573849 5.750173 6.121455 5.765883 6.003425 7.205695 2.652101 2.691936 2.082545 1.099789 0.000000 5.725580 4.735332 6.453889 4.000183 4.435044 6.304321 7.138691 5.373571 5.560498 6.193387 4.027763 5.147158 6.783137 5.345907 4.707168 6.637185 7.284656 6.963722 7.330507 8.322219 2.648597 2.635403 2.090130 1.100222 1.788280 0.000000 5.867541 4.755198 6.887591 3.795921 4.870498 6.998508 7.968403 6.086354 6.438223 6.125247 4.375336 5.312077 6.854011 5.413958 4.656692 6.733776 7.304731 7.154541 7.089772 8.377177 3.237672 3.730945 2.030687 1.096257 1.803860 1.805589 0.000000 3.314408 2.740881 3.613901 3.599993 2.812624 3.555807 4.286457 3.143870 3.661723 3.980340 3.150632 2.807561 1.803743 4.102728 4.990982 4.509988 5.866352 6.535788 6.080673 6.272147 4.600466 5.542005 4.964103 6.392606 6.887589 6.851892 6.748033 0.000000 2.892908 2.020090 3.817929 2.433782 2.805023 4.207259 5.176355 3.744175 4.476577 3.245614 3.098966 3.191436 3.052498 4.331219 4.846607 5.105365 6.329544 6.932191 6.294673 6.951606 4.197911 5.339169 4.070681 5.422952 6.035511 5.992554 5.532144 1.762372 0.000000 3.358795 3.376580 3.289641 4.369256 3.558330 3.367495 3.887987 3.466245 4.057302 3.926704 4.242026 4.009524 2.780987 5.348196 6.292232 5.629041 7.001380 7.681647 7.291779 7.286283 5.696921 6.569952 6.090541 7.502361 8.077649 7.851419 7.844046 1.358672 2.705953 0.000000 3.056975 3.390547 3.134825 4.304752 3.965062 3.663643 4.247353 3.997396 4.773170 3.338675 4.819733 4.783223 3.742175 6.142089 6.982202 6.543143 7.900068 8.581394 8.101505 8.240124 6.178226 7.127880 6.376364 7.747161 8.426453 8.084384 7.959042 2.055789 2.723217 1.092664 0.000000 4.275927 4.489501 3.738333 5.555420 4.358847 3.477062 3.574643 3.802510 4.159151 4.921385 5.063739 4.742766 3.333526 6.035782 7.097221 6.093452 7.457506 8.111588 7.914109 7.578269 6.537147 7.235039 7.140048 8.537293 9.069522 8.785303 8.993444 2.571941 4.126462 1.461418 2.157425 0.000000 5.417766 5.398810 4.839892 6.442633 4.953744 4.221722 4.135386 4.288970 4.290485 6.175889 5.368889 4.775368 3.216406 5.857134 7.016207 5.624163 6.900612 7.563035 7.475976 6.844603 6.840474 7.397216 7.624733 9.012547 9.401239 9.279849 9.580069 3.225825 4.965970 2.551603 3.451264 1.408551 0.000000 4.430389 5.060949 3.611612 6.134148 5.065124 3.560495 3.414795 4.333286 4.796343 4.934195 6.021273 5.921685 4.671194 7.290048 8.309080 7.424102 8.806211 9.407488 9.286503 8.938631 7.418439 8.077788 7.979220 9.327994 9.961200 9.458022 9.752558 3.716475 5.015059 2.444431 2.596351 1.412624 2.417422 0.000000 5.758044 5.458867 5.376709 6.424731 4.924339 4.700818 4.757014 4.453106 4.329612 6.551188 5.048438 4.218580 2.558209 5.110825 6.298612 4.722788 5.936905 6.659229 6.500451 5.824551 6.507652 7.062262 7.313563 8.698172 8.979203 9.058741 9.283599 3.056898 4.802236 2.817860 3.837122 2.171024 1.089134 3.412319 0.000000 3.915232 4.791857 3.157578 5.807102 5.068247 3.534429 3.542009 4.474592 5.142820 4.222522 6.176449 6.259602 5.169705 7.693245 8.623002 7.985262 9.389660 9.980212 9.792963 9.618016 7.502518 8.235570 7.907999 9.219469 9.947521 9.326095 9.546062 3.893470 4.852877 2.613067 2.312844 2.160991 3.405335 1.092720 4.314883 0.000000 6.419903 6.554598 5.615324 7.624664 6.012375 4.877363 4.479459 5.119206 4.981574 7.182926 6.478640 5.928208 4.467998 6.948262 8.122525 6.605815 7.811421 8.407434 8.492859 7.636963 7.893709 8.314545 8.775601 10.126158 10.501946 10.303022 10.754622 4.588688 6.313947 3.811685 4.585789 2.437627 1.396292 2.783935 2.148073 3.876630 0.000000 5.610474 6.277113 4.598404 7.363281 6.101774 4.316449 3.823635 5.154037 5.420676 6.147279 7.025606 6.882432 5.605594 8.189392 9.258690 8.190157 9.533824 10.095461 10.120223 9.556461 8.395705 8.921295 9.081546 10.403765 11.001717 10.459503 10.904554 4.945517 6.351400 3.742383 3.984511 2.444591 2.795674 1.392765 3.884133 2.158662 2.415115 0.000000 7.347524 7.352803 6.565605 8.395378 6.677346 5.700059 5.265088 5.784602 5.466404 8.159198 6.966316 6.281117 4.844460 7.116376 8.310242 6.586705 7.666625 8.244791 8.414995 7.354234 8.337627 8.662733 9.304989 10.630187 10.908863 10.821847 11.317141 5.302718 7.061050 4.700984 5.553355 3.422627 2.154992 3.876694 2.462924 4.969397 1.092880 3.407476 0.000000 6.045628 6.903440 4.950991 7.964317 6.816745 4.819948 4.236472 5.835094 6.163123 6.470987 7.852848 7.825885 6.627011 9.173596 10.211570 9.231482 10.587832 11.122630 11.175028 10.630390 9.167758 9.676556 9.811525 11.094515 11.751739 11.082063 11.566639 5.846405 7.119183 4.599788 4.651033 3.431266 3.888881 2.156308 4.977229 2.484430 3.408435 1.093249 4.314240 0.000000 6.507071 6.938888 5.516870 8.034636 6.520686 4.919890 4.338240 5.504107 5.503219 7.176727 7.228872 6.887980 5.525898 8.041603 9.177811 7.833352 9.091096 9.644412 9.767586 8.974866 8.611780 9.030082 9.445074 10.773364 11.252825 10.853480 11.369737 5.305439 6.913370 4.283320 4.806605 2.826471 2.426345 2.418910 3.404814 3.410201 1.397163 1.399493 2.161494 2.165385 0.000000 7.478460 7.952732 6.409657 9.047402 7.475206 5.758817 5.042881 6.378401 6.290108 8.145263 8.173374 7.832369 6.504461 8.934777 10.077977 8.658668 9.865792 10.380980 10.597726 9.680847 9.516539 9.852594 10.404070 11.705096 12.166446 11.736690 12.338281 6.383459 7.998014 5.375654 5.875958 3.919251 3.416403 3.410587 4.303780 4.314653 2.164505 2.166939 2.493846 2.499172 1.092785 0.000000 2.332320 3.697870 1.357426 4.479354 4.132762 2.446509 2.753160 3.647355 4.579808 2.548645 5.540362 6.224691 5.909107 7.713516 8.360909 8.407860 9.820675 10.175231 10.201925 10.314896 6.450521 7.094396 6.683583 7.750074 8.646545 7.603798 8.023553 4.609214 4.837576 3.952540 3.548483 4.160708 5.362556 3.560040 6.088160 2.831450 5.936027 4.377291 6.957756 4.433814 5.521922 6.315051 0.000000 3.613531 4.867530 2.393320 5.675909 4.995187 2.829681 2.579146 4.173915 4.891754 3.929599 6.374747 7.028657 6.663894 8.499785 9.202978 9.099659 10.512587 10.808091 11.010265 10.937393 7.254644 7.720764 7.655549 8.670235 9.528770 8.401790 9.046769 5.587577 6.078934 4.817639 4.575785 4.615459 5.626156 3.747871 6.477125 3.195567 5.876192 4.115262 6.849787 3.930869 5.215385 5.811418 1.414118 0.000000 3.884096 5.020670 2.691368 5.734735 4.970603 2.843261 2.514509 4.089751 4.709211 4.297852 6.319848 7.103363 6.974609 8.522266 9.148520 9.183108 10.563624 10.747951 11.103613 11.035336 7.018985 7.340519 7.468893 8.362242 9.211275 7.966212 8.797996 6.078381 6.505094 5.492209 5.365621 5.319631 6.203348 4.600714 6.985923 4.180669 6.421603 4.891164 7.314739 4.745981 5.828071 6.359597 2.090965 1.103706 0.000000 4.102692 5.198336 2.784624 6.129398 5.137535 2.809294 2.252331 4.133879 4.692122 4.569914 6.429642 6.898926 6.327739 8.352564 9.167992 8.800227 10.212519 10.544114 10.775764 10.536187 7.448954 7.880900 7.995567 9.096707 9.876896 8.880741 9.553164 5.398922 6.199709 4.503415 4.427012 3.986915 4.849545 3.014113 5.774220 2.711396 4.923175 3.134350 5.875674 2.957226 4.172675 4.720944 2.093718 1.103195 1.797515 0.000000 4.328790 5.693874 3.270382 6.439681 5.981975 3.904518 3.662738 5.242511 5.986743 4.402014 7.381532 8.041457 7.617539 9.524354 10.217051 10.129085 11.548083 11.870643 12.016968 11.965836 8.242212 8.738864 8.552262 9.532562 10.435885 9.251445 9.832757 6.418243 6.819662 5.547520 5.145384 5.334570 6.402748 4.288325 7.311323 3.582608 6.579009 4.549744 7.576339 4.126228 5.760066 6.269236 2.019825 1.097979 1.791777 1.788617 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0065,-2.5967,.7891;-.3023,-1.9352,.8362;1.9458,-2.2847,-.1491;-1.1405,-2.5776,1.1313;-.605,-1.2129,-.3706;1.6196,-1.4026,-1.2464;2.3444,-1.1133,-2.0015;.3657,-.8943,-1.2935;.0401,-.208,-2.0749;1.2575,-3.2975,1.5855;-1.8107,-.4577,-.3907;-1.8299,.8585,-.0792;-.4436,1.8031,.4988;-3.1314,1.5968,-.1651;-4.2139,1.067,-.1045;-2.9482,2.9144,-.3021;-4.1315,3.7128,-.3551;-4.7582,3.4185,-1.2101;-4.7191,3.594,.5674;-3.7955,4.7505,-.4636;-3.0127,-1.2366,-.8609;-3.4391,-1.2029,-1.9852;-3.457,-2.0576,.1002;-4.5664,-2.8877,-.2544;-5.4333,-2.2663,-.5226;-4.3133,-3.5303,-1.1109;-4.7896,-3.4952,.6304;.5018,.6086,1.4646;-.3956,-.6144,2.3618;1.8602,.5808,1.4644;2.2816,-.1683,2.139;2.8432,1.2611,.6237;2.6535,2.5014,-.0164;4.0653,.5858,.4095;1.7485,3.0792,.1659;4.2276,-.374,.906;3.6328,3.0233,-.8639;5.0386,1.1058,-.4402;3.4657,3.9893,-1.347;5.9733,.5602,-.5947;4.8236,2.3276,-1.0878;5.5865,2.7413,-1.7519;3.18,-2.8353,-.0225;4.0593,-2.8313,-1.13;3.5974,-3.2933,-2.0195;4.3953,-1.8123,-1.3864;4.9334,-3.4258,-.8329; 0.2453609 0.1277796 0.0989457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9273,2.8184,.4498;1.397,1.4912,.8528;.3711,3.0513,-.7739;2.2937,1.4786,1.4849;1.5242,.5825,-.2537;.3888,2.0282,-1.7946;-.0529,2.1719,-2.7762;.9458,.8353,-1.4786;.9846,.0007,-2.1789;.9352,3.6143,1.1947;1.8645,-.7648,.0522;.9217,-1.7226,.199;-.8306,-1.4537,.1681;1.3698,-3.1281,.459;2.4788,-3.4256,.8338;.4095,-4.0172,.1854;.7364,-5.3897,.4081;1.5891,-5.6906,-.2185;.9993,-5.5573,1.4631;-.1591,-5.9624,.1405;3.3505,-1.0153,.1371;4.0146,-1.4165,-.7824;3.842,-.6012,1.3118;5.2525,-.7596,1.4868;5.5229,-1.8236,1.4226;5.806,-.2052,.7145;5.4814,-.3653,2.4838;-1.0137,.1866,.8871;.1031,.6408,2.1711;-1.9213,1.0943,.4387;-1.9481,2.0078,1.038;-2.7521,1.1488,-.7603;-3.1668,.0477,-1.5361;-3.1195,2.4405,-1.2022;-2.9462,-.9673,-1.2116;-2.8045,3.3044,-.6129;-3.8862,.2373,-2.7175;-3.8342,2.6273,-2.3825;-4.1983,-.633,-3.3;-4.1,3.6382,-2.7023;-4.2173,1.5232,-3.1523;-4.7814,1.6642,-4.0773;-.1862,4.2678,-.9969;-.4481,4.6741,-2.3265;.4533,4.6042,-2.9588;-1.2591,4.083,-2.7833;-.7642,5.7242,-2.2701; 0.000000 1.464377 0.000000 1.364227 2.476388 0.000000 2.175651 1.097194 3.357399 0.000000 2.418760 1.437456 2.774037 2.101879 0.000000 2.439591 2.883265 1.445280 3.832181 2.398612 0.000000 3.433053 3.966732 2.227622 4.913668 3.372874 1.085977 0.000000 2.766159 2.463548 2.395305 3.318588 1.377969 1.353888 2.113662 0.000000 3.853934 3.403361 3.414182 4.161913 2.082321 2.147879 2.479349 1.090201 0.000000 1.090144 2.199471 2.123824 2.547742 3.411254 3.427834 4.338773 3.856086 4.943871 0.000000 3.724971 2.439027 4.180347 2.696172 1.422877 3.659106 4.505614 2.397458 2.517604 4.620070 0.000000 4.547970 3.313932 4.903094 3.712650 2.425221 4.281009 4.996912 3.059076 2.937403 5.429048 1.352006 0.000000 4.628180 3.755378 4.756692 4.482502 3.141493 4.178811 4.734856 3.332635 3.304354 5.464047 2.784141 1.773077 0.000000 5.962914 4.636102 6.379840 4.809074 3.781580 5.712117 6.370304 4.432008 4.110554 6.796285 2.448562 1.497876 2.780259 0.000000 6.445272 5.034411 6.998360 4.950650 4.261294 6.404674 7.125529 5.084525 4.800888 7.216131 2.840428 2.393182 3.909360 1.207779 0.000000 6.860239 5.635828 7.133361 5.953326 4.753142 6.361358 6.876723 5.157789 4.697225 7.715832 3.565507 2.351029 2.847723 1.336994 2.247725 0.000000 8.210443 6.926841 8.531210 7.124470 6.060210 7.745843 8.242641 6.508027 5.984233 9.040488 4.773820 3.677701 4.243305 2.349208 2.659836 1.428439 0.000000 8.560807 7.263791 8.843806 7.402364 6.273537 7.968970 8.429535 6.677514 6.049773 9.434274 4.940939 4.045275 4.894471 2.659636 2.651239 2.086857 1.100069 0.000000 8.437075 7.086040 8.916665 7.153982 6.396897 8.277974 8.878036 7.037177 6.645003 9.175735 5.070251 4.038389 4.676020 2.654523 2.670018 2.086268 1.100097 1.786989 0.000000 8.853136 7.647519 9.075448 7.949306 6.769392 8.239790 8.642072 7.074668 6.499730 9.696455 5.578359 4.375724 4.558513 3.236102 3.724840 2.027122 1.096171 1.805309 1.804231 0.000000 4.546033 3.257419 5.122889 3.025331 2.457838 4.665378 5.498050 3.437729 3.463217 5.327760 1.509339 2.530446 4.204094 2.913892 2.656101 4.202757 5.103188 5.008754 5.283587 6.065594 0.000000 5.383655 4.240331 5.765132 4.059991 3.236907 5.102645 5.778976 3.869536 3.624914 6.220971 2.396723 3.259268 4.937684 3.386120 3.001224 4.549397 5.286804 4.946629 5.592903 6.239973 1.203123 0.000000 4.575168 3.250722 5.453315 2.598620 3.037177 5.337435 6.290663 4.270648 4.551120 5.121897 2.350309 3.320302 4.885486 3.636535 3.172418 4.971937 5.778540 5.772312 5.715508 6.791443 1.339022 2.253901 0.000000 5.708311 4.509258 6.592623 3.710016 4.327946 6.495790 7.410440 5.466789 5.677252 6.152707 3.679217 4.619710 6.262936 4.662759 3.902235 5.979975 6.557152 6.375188 6.411537 7.626729 2.346217 2.667039 1.430081 0.000000 6.604087 5.323167 7.425024 4.619132 4.958734 7.179526 8.042600 6.036310 6.074156 7.118297 4.047573 4.762171 6.486678 4.458501 3.489945 5.699927 6.054445 5.755098 5.865555 7.145514 2.650505 2.702292 2.081327 1.099707 0.000000 5.745681 4.726087 6.508291 3.970469 4.459948 6.374064 7.222266 5.432646 5.626697 6.208326 4.035676 5.140451 6.774997 5.318662 4.632016 6.628201 7.257646 6.981556 7.232537 8.310069 2.649314 2.629948 2.090599 1.100145 1.789130 0.000000 5.917151 4.773823 6.957114 3.815661 4.904253 7.068794 8.045702 6.141176 6.488160 6.177957 4.376506 5.277618 6.810827 5.351397 4.593837 6.659026 7.215774 7.128145 6.934494 8.284513 3.235730 3.731496 2.028938 1.096248 1.804039 1.805975 0.000000 3.299283 2.741247 3.589300 3.600730 2.810526 3.542562 4.276026 3.139517 3.664414 3.954988 3.144182 2.804332 1.800200 4.104981 5.024673 4.493218 5.864063 6.522086 6.113576 6.252753 4.588322 5.535384 4.937498 6.365523 6.859618 6.833041 6.711168 0.000000 2.895539 2.033542 3.815150 2.443644 2.811218 4.211075 5.181185 3.750778 4.484393 3.238388 3.093219 3.185215 3.044760 4.329015 4.895700 5.072868 6.314825 6.928594 6.302488 6.913348 4.174378 5.315611 4.032467 5.380145 6.000690 5.946444 5.480524 1.761336 0.000000 3.329821 3.367522 3.248937 4.359886 3.551521 3.346138 3.871484 3.458823 4.061096 3.883512 4.235343 4.009435 2.784784 5.353525 6.320283 5.623499 7.007639 7.667441 7.336417 7.279464 5.686249 6.559782 6.070711 7.483288 8.055988 7.840645 7.817489 1.359719 2.702801 0.000000 3.044904 3.389827 3.122596 4.298002 3.969536 3.672211 4.262294 4.010300 4.793519 3.304378 4.816125 4.780813 3.739951 6.141731 7.011451 6.525742 7.894736 8.564802 8.130108 8.217625 6.166515 7.112936 6.356724 7.727179 8.405006 8.070177 7.932203 2.052528 2.712949 1.092852 0.000000 4.217892 4.464804 3.657078 5.532643 4.343319 3.421769 3.520879 3.780010 4.158541 4.847403 5.063126 4.760507 3.365578 6.063700 7.129372 6.130000 7.502474 8.118908 7.999263 7.622558 6.536857 7.236709 7.130170 8.530298 9.059603 8.789140 8.978178 2.581097 4.123565 1.459781 2.149033 0.000000 5.327574 5.349664 4.703142 6.402444 4.892487 4.078211 3.968247 4.187719 4.201143 6.083154 5.338282 4.781289 3.258315 5.886161 7.039347 5.681221 6.969976 7.568523 7.600497 6.926604 6.812123 7.367842 7.593157 8.981935 9.368402 9.254178 9.545776 3.244577 4.978749 2.558656 3.457369 1.409340 0.000000 4.387403 5.052045 3.569448 6.119561 5.090801 3.581813 3.457468 4.379456 4.873434 4.854274 6.057076 5.968825 4.720356 7.343218 8.360443 7.488702 8.875466 9.447410 9.382616 9.009719 7.456377 8.120896 8.002250 9.357518 9.988206 9.504619 9.769108 3.725599 5.000368 2.437361 2.564767 1.413793 2.416472 0.000000 5.665316 5.400807 5.229232 6.380395 4.827391 4.520502 4.546859 4.297412 4.162163 6.468861 4.978037 4.185775 2.572151 5.107581 6.297328 4.744833 5.978515 6.623010 6.617301 5.877616 6.439660 6.988460 7.251303 8.633818 8.910506 8.993892 9.221810 3.077394 4.829789 2.832664 3.861075 2.172335 1.088201 3.412217 0.000000 3.910480 4.804983 3.189680 5.807354 5.125926 3.636227 3.678853 4.572749 5.265342 4.165137 6.228944 6.309881 5.210111 7.742734 8.677418 8.035647 9.442871 10.018413 9.864466 9.666338 7.556818 8.295508 7.945696 9.264981 9.989231 9.392454 9.576615 3.895839 4.826900 2.601981 2.267104 2.161293 3.404404 1.092224 4.315775 0.000000 6.313822 6.498580 5.460842 7.575785 5.955030 4.725996 4.294276 5.024009 4.906219 7.067924 6.461179 5.955152 4.530302 7.003024 8.157313 6.706759 7.924786 8.447763 8.655851 7.777916 7.879612 8.300818 8.755856 10.108769 10.484264 10.291399 10.731693 4.609484 6.322693 3.815382 4.581994 2.438744 1.396144 2.781698 2.145393 3.873847 0.000000 5.543556 6.254870 4.522377 7.336750 6.117676 4.305654 3.828982 5.184273 5.491959 6.043004 7.064705 6.943019 5.672960 8.263240 9.318594 8.291714 9.641152 10.162854 10.253788 9.677566 8.440229 8.973158 9.110253 10.440895 11.038378 10.514158 10.927845 4.960160 6.339114 3.737495 3.954880 2.447159 2.795813 1.392393 3.883461 2.156497 2.413945 0.000000 7.228104 7.284587 6.390187 8.336687 6.595811 5.512706 5.032548 5.651106 5.340503 8.037083 6.929142 6.296446 4.903425 7.166601 8.334898 6.695721 7.792869 8.280691 8.599524 7.520313 8.303304 8.625841 9.269179 10.594734 10.873034 10.788177 11.279228 5.324047 7.075187 4.705991 5.554757 3.422867 2.153737 3.874351 2.457898 4.966528 1.092753 3.406463 0.000000 5.990169 6.889495 4.904463 7.942047 6.853083 4.854441 4.305213 5.900294 6.273632 6.367145 7.908810 7.897722 6.697461 9.257190 10.280139 9.342319 10.703712 11.205445 11.309778 10.760273 9.231864 9.751077 9.857079 11.151665 11.808763 11.161275 11.607208 5.858591 7.099348 4.591771 4.612888 3.432986 3.888816 2.155482 4.976390 2.481068 3.407635 1.093053 4.313915 0.000000 6.412474 6.896485 5.389330 7.993642 6.500096 4.828501 4.231376 5.470950 5.506781 7.058130 7.245126 6.940868 5.599712 8.117345 9.231243 7.952499 9.219751 9.713891 9.932158 9.129329 8.633374 9.056619 9.454837 10.789329 11.269499 10.881366 11.375241 5.326000 6.912532 4.283794 4.789837 2.829906 2.427476 2.418534 3.403621 3.408459 1.397152 1.399470 2.161269 2.165562 0.000000 7.376760 7.906197 6.275711 9.001637 7.453223 5.663431 4.930489 6.343554 6.294253 8.017258 8.192746 7.891941 6.584369 9.021166 10.135798 8.797348 10.016134 10.467405 10.782506 9.865082 9.542991 9.885209 10.418178 11.726636 12.189842 11.770629 12.348759 6.405015 7.996774 5.375809 5.857620 3.922477 3.417247 3.410344 4.301763 4.312877 2.164775 2.167284 2.494196 2.500337 1.092577 0.000000 2.331044 3.692883 1.356522 4.482088 4.130284 2.445954 2.752519 3.646274 4.579948 2.547137 5.534703 6.208315 5.874333 7.696752 8.345156 8.390068 9.802711 10.145311 10.197539 10.293256 6.457952 7.071357 6.727866 7.811772 8.692151 7.670870 8.105740 4.570635 4.824437 3.891417 3.514688 4.045788 5.194657 3.462049 5.921985 2.816218 5.735458 4.233092 6.739355 4.315394 5.331811 6.114200 0.000000 3.611537 4.862401 2.390619 5.679395 4.992762 2.825657 2.572864 4.171131 4.890328 3.928795 6.370880 7.012350 6.627154 8.481645 9.173827 9.087534 10.495815 10.771323 11.006269 10.922678 7.271043 7.706882 7.711786 8.750102 9.587983 8.495192 9.148439 5.548410 6.066262 4.757308 4.547408 4.493259 5.424038 3.659174 6.269689 3.219476 5.626618 3.957042 6.570930 3.814532 4.981671 5.559012 1.414681 0.000000 3.877181 5.010949 2.681823 5.736135 4.963700 2.827620 2.491096 4.078981 4.699204 4.296991 6.315359 7.086611 6.937148 8.503519 9.108438 9.176907 10.549630 10.713643 11.095382 11.028763 7.039670 7.325877 7.537769 8.459722 9.285170 8.079217 8.921882 6.038092 6.492104 5.431580 5.336949 5.200801 5.990957 4.531306 6.756556 4.219768 6.161134 4.756385 7.012992 4.661736 5.598621 6.107130 2.090747 1.103371 0.000000 4.102755 5.195489 2.785587 6.133741 5.137981 2.813420 2.259922 4.136547 4.697268 4.567183 6.426343 6.881509 6.288797 8.332056 9.134184 8.786881 10.193092 10.498247 10.773445 10.519873 7.467897 7.877829 8.045695 9.169853 9.928402 8.974283 9.641792 5.358527 6.184672 4.444352 4.402651 3.864062 4.634488 2.942567 5.551730 2.775810 4.657797 2.985070 5.580858 2.876631 3.929298 4.464471 2.091983 1.102674 1.798601 0.000000 4.324676 5.686947 3.266782 6.440193 5.978274 3.900794 3.658023 5.239459 5.985420 4.398235 7.376337 8.024610 7.580976 9.506062 10.191647 10.114402 11.530143 11.834066 12.013291 11.947953 8.255078 8.720121 8.605726 9.610199 10.494468 9.339834 9.934271 6.379285 6.805668 5.487507 5.114354 5.212074 6.207604 4.179785 7.117421 3.572739 6.328751 4.362119 7.298460 3.957979 5.509134 5.990629 2.018938 1.098085 1.792031 1.789416 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0319,-2.5628,.7585;-.2897,-1.9334,.8005;1.972,-2.2165,-.1674;-1.1181,-2.5919,1.0904;-.5988,-1.2,-.3965;1.6335,-1.337,-1.2631;2.3565,-1.0301,-2.0132;.3698,-.8539,-1.3134;.0327,-.1691,-2.0919;1.297,-3.2549,1.5579;-1.8133,-.4587,-.4047;-1.8497,.8539,-.0824;-.4754,1.8059,.508;-3.1599,1.5737,-.1771;-4.2321,1.0209,-.2363;-2.9983,2.8997,-.2322;-4.1923,3.6792,-.3171;-4.7569,3.4238,-1.226;-4.8343,3.498,.5577;-3.8698,4.7265,-.3455;-3.0131,-1.2568,-.8536;-3.4172,-1.2768,-1.9867;-3.4699,-2.0362,.1348;-4.5886,-2.8648,-.1924;-5.4461,-2.2416,-.485;-4.342,-3.5425,-1.0233;-4.8205,-3.4347,.7148;.4801,.6135,1.4599;-.411,-.6194,2.3477;1.8396,.5894,1.4651;2.254,-.1492,2.1558;2.8409,1.2453,.6297;2.6624,2.4352,-.1041;4.0831,.5803,.5126;1.7402,3.0052,-.0106;4.2366,-.3441,1.0737;3.6707,2.9153,-.942;5.086,1.0592,-.3262;3.5087,3.8416,-1.4985;6.0346,.5212,-.4008;4.882,2.2299,-1.0653;5.6672,2.6119,-1.7221;3.2203,-2.7288,-.027;4.1098,-2.6912,-1.1264;3.6651,-3.1497,-2.0261;4.4264,-1.6616,-1.3622;4.9919,-3.273,-.8278; 0.2526526 0.1261006 0.0990587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9494,2.8414,.3905;1.427,1.521,.7943;.3567,3.0599,-.8193;2.3292,1.5099,1.4185;1.5288,.6003,-.3016;.3491,2.0246,-1.8293;-.1097,2.1588,-2.8044;.9154,.836,-1.5139;.9437,-.0058,-2.2064;.9605,3.6403,1.1326;1.8802,-.7397,.0175;.9459,-1.7041,.1829;-.8051,-1.4395,.1774;1.4127,-3.1012,.4461;2.5586,-3.3937,.7008;.4293,-3.9937,.3087;.7753,-5.36,.5326;1.549,-5.6853,-.1787;1.1578,-5.4989,1.5546;-.1474,-5.9337,.3869;3.3717,-.9701,.1138;4.0711,-1.18,-.8426;3.8155,-.7707,1.3591;5.2163,-.9693,1.5588;5.4846,-2.0097,1.3242;5.803,-.2968,.9155;5.4055,-.754,2.617;-.9838,.2072,.8743;.1354,.6811,2.148;-1.9084,1.1001,.429;-1.9636,2.0005,1.0461;-2.7383,1.1591,-.7692;-3.0374,.089,-1.637;-3.2251,2.4407,-1.1195;-2.7034,-.919,-1.4008;-2.9909,3.2849,-.4682;-3.765,.3008,-2.8091;-3.9511,2.6494,-2.2888;-3.982,-.5473,-3.463;-4.3115,3.6521,-2.5315;-4.2224,1.5773,-3.1464;-4.7939,1.7342,-4.0641;-.2127,4.2698,-1.036;-.5212,4.6608,-2.3593;.3551,4.5771,-3.0244;-1.3532,4.0697,-2.7756;-.8274,5.7141,-2.305; 0.000000 1.461049 0.000000 1.364762 2.473354 0.000000 2.175719 1.097150 3.361711 0.000000 2.416039 1.434965 2.773332 2.103978 0.000000 2.440330 2.880821 1.446418 3.838532 2.398805 0.000000 3.434416 3.964761 2.229425 4.919627 3.373093 1.085964 0.000000 2.765815 2.461527 2.395919 3.324493 1.378979 1.353859 2.113293 0.000000 3.853654 3.401361 3.415736 4.166177 2.082801 2.149015 2.480482 1.090393 0.000000 1.090402 2.196201 2.123949 2.548279 3.408981 3.428872 4.340523 3.856168 4.943989 0.000000 3.718859 2.433027 4.178312 2.687935 1.421619 3.660132 4.508271 2.399814 2.522226 4.612301 0.000000 4.550261 3.317633 4.903812 3.710802 2.425905 4.278854 4.996042 3.054905 2.931421 5.428121 1.352886 0.000000 4.631377 3.758629 4.752650 4.479173 3.136462 4.166416 4.724637 3.316408 3.285780 5.462019 2.779526 1.770848 0.000000 5.960967 4.635387 6.377806 4.800848 3.778149 5.708201 6.368053 4.426212 4.103419 6.791460 2.445236 1.496407 2.784269 0.000000 6.446940 5.044210 6.986312 4.961179 4.244750 6.375106 7.087824 5.049357 4.747430 7.226180 2.823302 2.392445 3.925176 1.209707 0.000000 6.855319 5.625194 7.143565 5.927087 4.763017 6.387281 6.916282 5.185005 4.742778 7.696609 3.574654 2.350485 2.839819 1.335061 2.246654 0.000000 8.204516 6.916780 8.538035 7.098955 6.065438 7.764864 8.273540 6.526775 6.016515 9.022175 4.778427 3.676562 4.241968 2.348566 2.659792 1.427166 0.000000 8.566701 7.272726 8.849326 7.411506 6.286865 7.975402 8.436566 6.686692 6.060939 9.435679 4.960553 4.042816 4.867775 2.662001 2.654038 2.086395 1.100139 0.000000 8.423763 7.066113 8.917999 7.107334 6.386255 8.289069 8.902158 7.043175 6.660780 9.151057 5.053188 4.040685 4.714698 2.653778 2.668893 2.085361 1.100069 1.786683 0.000000 8.843377 7.630019 9.088112 7.912303 6.780645 8.276030 8.699087 7.111370 6.561700 9.666653 5.587921 4.373353 4.546894 3.234191 3.724493 2.025425 1.096199 1.805339 1.804435 0.000000 4.524625 3.232781 5.118803 2.989913 2.456646 4.677648 5.516038 3.456164 3.494060 5.301678 1.512271 2.535331 4.203512 2.913703 2.622896 4.223430 5.117370 5.063623 5.242825 6.090564 0.000000 5.238046 4.118993 5.636797 3.922009 3.150409 5.009565 5.698678 3.804319 3.608145 6.067281 2.394508 3.330619 4.988408 3.524075 3.093660 4.743947 5.497810 5.205712 5.734767 6.473372 1.203304 0.000000 4.711674 3.357919 5.601941 2.722756 3.141074 5.476809 6.428371 4.387046 4.641655 5.259148 2.355018 3.238706 4.815926 3.469647 2.982235 4.791373 5.566677 5.626299 5.427530 6.580735 1.336976 2.254010 0.000000 5.838956 4.598391 6.745795 3.808076 4.418438 6.643260 7.562392 5.585596 5.775858 6.288238 3.682149 4.546407 6.195709 4.500119 3.698385 5.798758 6.328868 6.221663 6.081930 7.401903 2.343246 2.668911 1.428907 0.000000 6.706234 5.404719 7.522690 4.727888 5.010356 7.252158 8.106697 6.085277 6.091013 7.240627 4.038820 4.689952 6.418724 4.306118 3.296326 5.524790 5.833385 5.590816 5.563189 6.927833 2.647661 2.716945 2.079046 1.099787 0.000000 5.803652 4.740158 6.628700 3.947753 4.533765 6.532109 7.404637 5.574426 5.783056 6.244864 4.048603 5.109678 6.746655 5.230678 4.490380 6.550711 7.145651 6.951926 7.003482 8.213441 2.647161 2.621192 2.090868 1.100116 1.789532 0.000000 6.143370 4.932141 7.200266 4.003097 5.037935 7.284047 8.263996 6.305030 6.613047 6.424236 4.380076 5.168689 6.707636 5.115126 4.329552 6.370718 6.855564 6.856094 6.456480 7.914336 3.232491 3.732472 2.027480 1.096314 1.804028 1.806179 0.000000 3.303075 2.746718 3.578151 3.601297 2.801927 3.519858 4.255084 3.115499 3.640315 3.953849 3.135799 2.802685 1.797042 4.107637 5.054256 4.468117 5.848550 6.499676 6.132630 6.216753 4.575481 5.515795 4.921841 6.347817 6.852559 6.805677 6.692076 0.000000 2.901460 2.050913 3.809558 2.456029 2.819414 4.203605 5.174021 3.747358 4.481827 3.235528 3.098729 3.194997 3.043835 4.339857 4.956889 5.032181 6.286061 6.924103 6.292069 6.851073 4.163958 5.281805 4.034013 5.374694 6.044293 5.882018 5.482094 1.760552 0.000000 3.346717 3.381649 3.244953 4.370884 3.549398 3.324321 3.848486 3.437844 4.037722 3.895901 4.231747 4.008910 2.780353 5.355530 6.342128 5.605874 6.996186 7.639695 7.363137 7.251041 5.680214 6.524558 6.093265 7.504743 8.070257 7.852050 7.856082 1.360321 2.703296 0.000000 3.102021 3.433584 3.160079 4.336798 3.996750 3.690207 4.276517 4.024776 4.801763 3.353633 4.831286 4.788981 3.732341 6.147126 7.047474 6.496093 7.870347 8.538720 8.138940 8.166045 6.177322 7.078130 6.416781 7.786795 8.463734 8.100352 8.022351 2.050676 2.713059 1.092952 0.000000 4.215933 4.463773 3.632476 5.530720 4.328904 3.377190 3.471485 3.742856 4.120718 4.842939 5.055178 4.762115 3.374317 6.071115 7.137647 6.143798 7.519235 8.097865 8.056569 7.639171 6.530349 7.200288 7.155809 8.557222 9.057576 8.826804 9.024806 2.585589 4.122684 1.458667 2.145525 0.000000 5.251742 5.281351 4.584194 6.336836 4.784871 3.905361 3.770662 4.024641 4.022739 6.022060 5.254197 4.732201 3.257528 5.858359 6.993521 5.698386 6.995387 7.516911 7.681822 6.980043 6.727789 7.264357 7.528427 8.913869 9.262674 9.209604 9.491512 3.246205 4.974293 2.562281 3.464964 1.409878 0.000000 4.457201 5.113729 3.647284 6.177219 5.162888 3.667658 3.552970 4.458047 4.954346 4.902022 6.121380 6.022668 4.753331 7.394141 8.414543 7.536239 8.920960 9.471460 9.455023 9.048298 7.528083 8.149793 8.125609 9.489926 10.081466 9.651003 9.932450 3.739908 5.006551 2.434853 2.544607 1.414985 2.415271 0.000000 5.540059 5.275637 5.053147 6.259008 4.629086 4.262218 4.262663 4.023542 3.845104 6.374094 4.801356 4.054848 2.522917 5.011546 6.182978 4.710575 5.963376 6.503381 6.679700 5.905591 6.261255 6.802418 7.080584 8.454827 8.698179 8.838077 9.051161 3.066158 4.817990 2.838459 3.880450 2.172247 1.087852 3.411571 0.000000 4.057017 4.921653 3.373430 5.917225 5.259496 3.820528 3.876448 4.727547 5.415828 4.278066 6.337230 6.388455 5.245436 7.810930 8.761688 8.079521 9.482653 10.057784 9.922633 9.685013 7.676344 8.363369 8.130983 9.463882 10.152785 9.595626 9.814753 3.911878 4.837129 2.598068 2.235667 2.161836 3.403282 1.091699 4.315716 0.000000 6.238385 6.436649 5.344202 7.514928 5.865318 4.566983 4.100371 4.885719 4.757047 7.001368 6.398494 5.929961 4.550714 6.998528 8.121381 6.764279 7.989147 8.425640 8.769987 7.884845 7.816082 8.213614 8.716977 10.067596 10.391234 10.284797 10.707606 4.616418 6.319085 3.817195 4.582203 2.439702 1.395744 2.779440 2.144394 3.870923 0.000000 5.588406 6.301023 4.570045 7.381406 6.178770 4.369581 3.906726 5.250874 5.569203 6.067260 7.128037 7.003051 5.718258 8.325867 9.371916 8.370470 9.718518 10.206392 10.356980 9.762002 8.514500 9.006116 9.237080 10.580213 11.126240 10.681330 11.099337 4.977377 6.345002 3.736197 3.936120 2.449736 2.795582 1.392108 3.883134 2.154229 2.412671 0.000000 7.116958 7.187472 6.231005 8.239683 6.456042 5.295459 4.769790 5.449484 5.112229 7.942491 6.820268 6.238167 4.913359 7.134887 8.259432 6.750001 7.858671 8.232706 8.724214 7.651079 8.188327 8.492216 9.170757 10.488363 10.708489 10.722880 11.186298 5.326400 7.067201 4.707564 5.558518 3.422766 2.152056 3.872072 2.454742 4.963584 1.092690 3.405633 0.000000 6.072260 6.966585 5.007476 8.018178 6.956692 4.986319 4.467610 6.023856 6.411221 6.420261 8.007676 7.981075 6.749647 9.340297 10.358093 9.433979 10.792734 11.272481 11.417127 10.851030 9.348517 9.821860 10.037225 11.352015 11.953522 11.392115 11.846549 5.877111 7.106319 4.588243 4.586928 3.434536 3.888370 2.154444 4.975925 2.477130 3.406897 1.092841 4.314100 0.000000 6.391820 6.888294 5.346238 7.985435 6.490323 4.778465 4.167646 5.441677 5.484418 7.030539 7.254016 6.968739 5.641526 8.157801 9.246293 8.038135 9.307974 9.739694 10.055772 9.246881 8.648058 9.038330 9.508960 10.849628 11.272931 10.978208 11.460719 5.341527 6.915549 4.285533 4.781083 2.833532 2.428499 2.418386 3.403846 3.406725 1.397257 1.399461 2.161441 2.165894 0.000000 7.352184 7.896168 6.230181 8.991571 7.444408 5.615088 4.869148 6.317170 6.276891 7.984458 8.205103 7.924939 6.631255 9.068979 10.151826 8.900124 10.122958 10.506123 10.922956 10.009935 9.562726 9.872087 10.478896 11.795400 12.194206 11.883469 12.444107 6.421560 7.999843 5.377344 5.847708 3.925930 3.418033 3.410404 4.301549 4.311155 2.165257 2.167793 2.495197 2.501957 1.092404 0.000000 2.329331 3.687116 1.354655 4.483681 4.127643 2.446615 2.755751 3.645828 4.581258 2.544729 5.530416 6.206131 5.866836 7.692314 8.332280 8.396775 9.806673 10.146091 10.198931 10.302470 6.451915 6.934552 6.882539 7.978458 8.801271 7.800750 8.375382 4.555112 4.810256 3.881875 3.542785 4.015835 5.081293 3.525234 5.767230 3.001797 5.613899 4.262770 6.580467 4.406651 5.270835 6.048643 0.000000 3.610280 4.857887 2.388554 5.685500 4.992394 2.826260 2.574376 4.172217 4.893495 3.928118 6.370345 7.009074 6.612783 8.477022 9.150128 9.106120 10.510029 10.774154 11.016240 10.951003 7.278616 7.583099 7.882506 8.942512 9.702230 8.677444 9.445032 5.523109 6.048569 4.730474 4.555762 4.439186 5.268240 3.711738 6.067560 3.401264 5.452904 3.976833 6.349772 3.926054 4.881286 5.452284 1.413868 0.000000 3.876508 5.007131 2.676643 5.748421 4.960432 2.818413 2.472397 4.073227 4.692380 4.304023 6.312501 7.077390 6.913529 8.492375 9.070114 9.196378 10.562918 10.716361 11.096760 11.061928 7.051248 7.191116 7.732259 8.683298 9.413187 8.304080 9.260235 6.007387 6.479295 5.398041 5.346475 5.132104 5.794569 4.583736 6.496018 4.404475 5.942094 4.775019 6.727736 4.782914 5.474293 5.972905 2.090526 1.103288 0.000000 4.102997 5.193209 2.787569 6.140291 5.144211 2.824094 2.280014 4.146668 4.712655 4.561948 6.433215 6.882931 6.274626 8.333765 9.115352 8.815163 10.217296 10.503601 10.798752 10.560392 7.488189 7.792150 8.199984 9.345429 10.026102 9.159821 9.900878 5.326953 6.159551 4.404016 4.388548 3.796778 4.469691 2.983239 5.347873 2.936233 4.474565 3.000490 5.357143 2.997561 3.818592 4.353465 2.089710 1.102306 1.799435 0.000000 4.321475 5.680702 3.264096 6.442395 5.976305 3.901655 3.661250 5.240142 5.988647 4.394822 7.374078 8.022738 7.572111 9.502511 10.171183 10.131722 11.543707 11.837025 12.023719 11.974144 8.256058 8.582648 8.776929 9.804275 10.614621 9.511359 10.242621 6.360700 6.788799 5.471033 5.129548 5.172890 6.080475 4.227232 6.952372 3.735680 6.179592 4.376116 7.106167 4.054906 5.417345 5.887869 2.018441 1.098274 1.791277 1.789475 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0443,-2.5661,.7344;-.2784,-1.9463,.7669;1.9971,-2.1957,-.1698;-1.1077,-2.6056,1.0521;-.5788,-1.1994,-.421;1.6669,-1.3017,-1.2578;2.3948,-.9844,-1.9987;.4001,-.8279,-1.3182;.0648,-.1389,-2.094;1.3081,-3.255,1.5374;-1.8002,-.472,-.4289;-1.8531,.8405,-.1051;-.4919,1.7969,.5021;-3.1711,1.5411,-.2112;-4.2246,.9743,-.391;-3.0414,2.8681,-.1437;-4.2442,3.6299,-.2427;-4.7408,3.4465,-1.2071;-4.9392,3.3609,.5665;-3.9447,4.681,-.1575;-2.9939,-1.2936,-.8613;-3.2819,-1.485,-2.0138;-3.5847,-1.881,.1844;-4.7311,-2.6789,-.1171;-5.5134,-2.0542,-.5723;-4.4721,-3.4891,-.8148;-5.0759,-3.0884,.8396;.4697,.6078,1.4459;-.4091,-.6315,2.3354;1.83,.605,1.4605;2.2472,-.101,2.183;2.8354,1.2488,.6224;2.6319,2.3437,-.2422;4.1208,.6576,.6373;1.6673,2.8455,-.2746;4.2938,-.2012,1.2887;3.6591,2.8035,-1.0678;5.144,1.1183,-.1867;3.4728,3.6541,-1.7279;6.1253,.6385,-.1524;4.9169,2.1952,-1.0511;5.7166,2.563,-1.6981;3.2466,-2.695,-.0132;4.1579,-2.6265,-1.092;3.7341,-3.0626,-2.0126;4.476,-1.5902,-1.2918;5.0353,-3.2146,-.791; 0.2589557 0.1243721 0.0990371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9235,2.8578,.3433;1.4286,1.5516,.7491;.2983,3.0518,-.8563;2.3363,1.5543,1.3653;1.5186,.6163,-.3324;.2934,2.006,-1.8551;-.1813,2.1235,-2.8247;.882,.8291,-1.537;.9122,-.0196,-2.2203;.9364,3.6649,1.0761;1.8919,-.7117,.0045;.9694,-1.6897,.1779;-.7815,-1.4336,.201;1.4517,-3.0876,.409;2.6194,-3.3962,.5007;.4506,-3.9682,.4702;.8124,-5.3316,.6854;1.4539,-5.6958,-.1309;1.3576,-5.4407,1.6345;-.1283,-5.8936,.7162;3.3883,-.9096,.1093;4.1117,-.9279,-.8525;3.7963,-.9301,1.381;5.1875,-1.1834,1.5829;5.4451,-2.179,1.1925;5.8027,-.4293,1.0702;5.35,-1.1432,2.6665;-.9644,.2164,.8865;.1608,.7024,2.1464;-1.8886,1.1075,.4337;-1.9548,2.0024,1.0577;-2.7001,1.1843,-.7759;-2.8706,.1702,-1.7415;-3.2958,2.441,-1.0398;-2.4313,-.8128,-1.5854;-3.1577,3.2474,-.3171;-3.5871,.4117,-2.9144;-4.0119,2.6789,-2.2097;-3.701,-.3935,-3.6442;-4.4588,3.6614,-2.3809;-4.1613,1.662,-3.1593;-4.725,1.8409,-4.0777;-.2927,4.2494,-1.0754;-.6525,4.618,-2.3928;.202,4.5404,-3.0864;-1.4889,4.0083,-2.7723;-.974,5.667,-2.3424; 0.000000 1.458093 0.000000 1.366526 2.470936 0.000000 2.177145 1.097140 3.366277 0.000000 2.415605 1.432704 2.774059 2.104989 0.000000 2.440371 2.877015 1.446165 3.840444 2.398143 0.000000 3.434531 3.961217 2.228605 4.921298 3.372370 1.085952 0.000000 2.766380 2.459101 2.396804 3.326350 1.378970 1.353824 2.112886 0.000000 3.853802 3.398981 3.416332 4.166828 2.082381 2.149319 2.480707 1.090027 0.000000 1.090274 2.194416 2.125362 2.549193 3.408414 3.428919 4.340724 3.856608 4.944005 0.000000 3.714026 2.427257 4.176692 2.680292 1.420020 3.660560 4.510138 2.402164 2.527640 4.606123 0.000000 4.550681 3.323069 4.899107 3.715048 2.424724 4.271783 4.987977 3.048393 2.922986 5.429511 1.355534 0.000000 4.619831 3.754481 4.733063 4.472567 3.126753 4.148901 4.708233 3.302642 3.275728 5.450860 2.776115 1.769677 0.000000 5.969150 4.651677 6.373627 4.821208 3.777906 5.693192 6.346539 4.410407 4.076347 6.804940 2.449916 1.496729 2.786798 0.000000 6.481771 5.095125 6.986107 5.033384 4.243323 6.335942 7.026324 5.002387 4.660457 7.281712 2.825221 2.395613 3.937999 1.211258 0.000000 6.843526 5.612697 7.145833 5.903821 4.775154 6.412718 6.954441 5.218145 4.800335 7.672555 3.591518 2.355073 2.831060 1.334726 2.243174 0.000000 8.197236 6.910961 8.539401 7.085153 6.075446 7.782236 8.299729 6.549602 6.055531 9.005837 4.792887 3.680430 4.239049 2.349575 2.654209 1.426866 0.000000 8.583154 7.300688 8.853388 7.455288 6.315628 7.977339 8.430415 6.699149 6.072740 9.452448 5.005145 4.047167 4.824347 2.663537 2.654320 2.086344 1.100283 0.000000 8.409586 7.048502 8.913415 7.068263 6.370375 8.292394 8.914593 7.042384 6.666799 9.132505 5.030472 4.042630 4.763238 2.654806 2.656573 2.084871 1.100019 1.786332 0.000000 8.822232 7.606282 9.092535 7.871870 6.796301 8.318224 8.764355 7.161833 6.648972 9.624382 5.607077 4.378082 4.536964 3.234858 3.719251 2.025503 1.096207 1.805572 1.804532 0.000000 4.508097 3.210433 5.115961 2.958806 2.453394 4.683821 5.527218 3.466241 3.514336 5.279425 1.513031 2.542504 4.203590 2.929841 2.632078 4.256258 5.149862 5.167955 5.194320 6.129840 0.000000 5.091747 3.988961 5.511829 3.772481 3.062540 4.918603 5.624099 3.739837 3.596238 5.907266 2.389275 3.393536 5.030792 3.651186 3.186028 4.939321 5.713375 5.506133 5.842547 6.715365 1.203642 0.000000 4.866054 3.487734 5.753058 2.881659 3.242757 5.600384 6.544816 4.483657 4.702911 5.420942 2.359938 3.164825 4.754238 3.331225 2.870881 4.610198 5.362904 5.521326 5.133924 6.362455 1.335721 2.255676 0.000000 6.004145 4.722775 6.913111 3.958690 4.513129 6.778260 7.693297 5.685180 5.839307 6.467988 3.684379 4.474689 6.132006 4.354359 3.558525 5.606422 6.095456 6.102369 5.726727 7.155050 2.341699 2.674650 1.428368 0.000000 6.821684 5.499632 7.618964 4.861210 5.055347 7.303605 8.142852 6.109068 6.071075 7.381947 4.023599 4.615295 6.348985 4.169767 3.153586 5.354308 5.626554 5.481720 5.248012 6.714749 2.648624 2.743223 2.076929 1.099974 0.000000 5.927938 4.812481 6.791796 4.004683 4.627597 6.696358 7.582602 5.709170 5.908733 6.359535 4.063254 5.074065 6.716891 5.141559 4.388738 6.444378 7.006019 6.934806 6.722507 8.072250 2.642637 2.608625 2.091208 1.100052 1.790073 0.000000 6.403076 5.129864 7.451700 4.248706 5.173871 7.478754 8.451029 6.443769 6.696088 6.717689 4.385245 5.067664 6.615011 4.906493 4.150040 6.067008 6.485127 6.612940 5.955876 7.508737 3.231371 3.736671 2.027699 1.096408 1.803970 1.806330 0.000000 3.291822 2.743734 3.559615 3.593620 2.794777 3.507285 4.245388 3.107744 3.637257 3.942281 3.130141 2.806186 1.796039 4.120901 5.103255 4.436923 5.829000 6.468226 6.160729 6.169285 4.562637 5.486361 4.921762 6.347469 6.849327 6.800366 6.699887 0.000000 2.911793 2.069008 3.814999 2.463484 2.827606 4.210550 5.181529 3.755469 4.489319 3.244042 3.095790 3.201647 3.038881 4.364506 5.054839 4.970709 6.242411 6.913435 6.279538 6.755445 4.143018 5.221160 4.058081 5.398291 6.093940 5.854106 5.532150 1.757701 0.000000 3.313469 3.361583 3.197849 4.349400 3.526591 3.287365 3.816320 3.411371 4.019781 3.864392 4.217331 4.007195 2.781529 5.362549 6.372573 5.588912 6.987158 7.601113 7.406727 7.224554 5.658537 6.465316 6.112899 7.525934 8.072152 7.869124 7.902390 1.361324 2.701317 0.000000 3.086530 3.427255 3.137010 4.325449 3.989796 3.679550 4.270088 4.019607 4.801488 3.335203 4.824233 4.791308 3.730520 6.159017 7.097807 6.463708 7.847516 8.502695 8.167364 8.111728 6.158568 7.002737 6.463755 7.838240 8.500659 8.129770 8.114393 2.049432 2.711263 1.092999 0.000000 4.145273 4.416629 3.533258 5.485191 4.279745 3.286412 3.379907 3.679231 4.072344 4.775750 5.028939 4.757544 3.389431 6.073702 7.134921 6.166630 7.545116 8.062729 8.134243 7.677022 6.498919 7.132125 7.164252 8.566433 9.029407 8.849270 9.059297 2.590941 4.117827 1.458659 2.141771 0.000000 5.095519 5.156990 4.373633 6.219351 4.631332 3.659731 3.495810 3.815490 3.817665 5.886040 5.148595 4.678552 3.272559 5.824090 6.920024 5.748768 7.051500 7.463650 7.794757 7.094390 6.615530 7.123803 7.443736 8.821399 9.125694 9.137394 9.419852 3.246876 4.958647 2.564111 3.468667 1.410593 0.000000 4.459701 5.129462 3.650200 6.188061 5.196951 3.706226 3.603731 4.505523 5.015528 4.887417 6.159772 6.061114 4.782616 7.429869 8.451958 7.575836 8.959137 9.465418 9.535631 9.087472 7.564654 8.139756 8.217268 9.590696 10.135637 9.771094 10.066431 3.754323 5.012231 2.435107 2.527914 1.415591 2.414475 0.000000 5.333566 5.092991 4.787141 6.086013 4.383283 3.929627 3.901268 3.698092 3.494401 6.202795 4.607370 3.929691 2.509578 4.922335 6.044392 4.742035 6.008055 6.407360 6.792725 6.034515 6.062061 6.584884 6.899015 8.259596 8.462884 8.660139 8.873287 3.053020 4.789594 2.838806 3.890818 2.171558 1.087975 3.410598 0.000000 4.152572 5.004677 3.503216 5.990137 5.365691 3.976988 4.050977 4.863726 5.555159 4.344786 6.424694 6.453870 5.275038 7.868015 8.841998 8.105817 9.506050 10.063955 9.984022 9.685181 7.766091 8.400227 8.288180 9.637652 10.282646 9.784278 10.027963 3.930157 4.853657 2.598737 2.210668 2.162510 3.403017 1.091638 4.315240 0.000000 6.077884 6.314879 5.128513 7.396515 5.725046 4.326866 3.812797 4.695133 4.572877 6.853427 6.308870 5.894042 4.580589 6.977054 8.042609 6.851420 8.080780 8.394163 8.910333 8.056146 7.716527 8.081924 8.646759 9.988180 10.254721 10.234908 10.650606 4.622048 6.304144 3.818236 4.579574 2.440614 1.395452 2.777912 2.145159 3.869276 0.000000 5.559490 6.294839 4.533051 7.371998 6.193974 4.371988 3.919258 5.274968 5.615099 6.021206 7.159251 7.042648 5.758427 8.364289 9.392973 8.442754 9.788939 10.214384 10.466091 9.855536 8.545096 8.991369 9.321366 10.673856 11.162894 10.804939 11.226382 4.993786 6.347718 3.737060 3.919895 2.451664 2.795619 1.392150 3.883348 2.152864 2.411897 0.000000 6.917876 7.028356 5.969679 8.083261 6.263513 4.991365 4.403981 5.190290 4.842369 7.762631 6.685462 6.172616 4.938680 7.087766 8.132868 6.851435 7.968684 8.187232 8.884185 7.875781 8.038255 8.313695 9.041647 10.341775 10.499203 10.608872 11.059266 5.328083 7.045953 4.708278 5.558647 3.423235 2.151204 3.870646 2.454987 4.962014 1.092769 3.405104 0.000000 6.085671 6.993524 5.032429 8.040377 7.014096 5.059594 4.567142 6.103932 6.513266 6.407724 8.071272 8.040269 6.793123 9.394959 10.402557 9.510027 10.865528 11.295112 11.523986 10.938109 9.416532 9.841253 10.167634 11.499309 12.040177 11.573336 12.032119 5.895275 7.112800 4.588038 4.565761 3.435831 3.888344 2.154137 4.976112 2.474566 3.406538 1.092772 4.314228 0.000000 6.289079 6.821633 5.207963 7.918520 6.430058 4.654383 4.020599 5.362890 5.426769 6.923633 7.230895 6.978152 5.683025 8.172933 9.217310 8.132763 9.403669 9.738575 10.192548 9.400622 8.619357 8.970595 9.521437 10.862087 11.223845 11.024710 11.501019 5.355197 6.910208 4.287458 4.771543 2.836141 2.429279 2.418252 3.405132 3.405661 1.397469 1.399309 2.161598 2.166022 0.000000 7.244606 7.826159 6.089092 8.920279 7.383033 5.491025 4.721764 6.238402 6.220079 7.870222 8.183175 7.937339 6.676841 9.086907 10.115792 9.011975 10.236882 10.514696 11.074745 10.194782 9.535312 9.805911 10.492375 11.808766 12.139452 11.936847 12.485776 6.436170 7.994123 5.379221 5.837186 3.928501 3.418729 3.410485 4.302917 4.310072 2.165797 2.167978 2.495862 2.502793 1.092369 0.000000 2.329838 3.683714 1.353309 4.486922 4.127012 2.446254 2.755388 3.645751 4.581177 2.545798 5.527320 6.199665 5.844991 7.686175 8.331824 8.394643 9.803872 10.141496 10.196342 10.301297 6.447312 6.800906 7.041396 8.161735 8.910073 7.977933 8.655713 4.534889 4.813154 3.833471 3.515941 3.908985 4.871248 3.505764 5.518990 3.128486 5.381704 4.193568 6.306543 4.405287 5.099345 5.870289 0.000000 3.614949 4.858516 2.391180 5.695857 4.997232 2.829509 2.575111 4.176454 4.897493 3.932671 6.373917 7.001796 6.585212 8.464807 9.127134 9.117877 10.517312 10.766960 11.019841 10.974204 7.289877 7.471733 8.050786 9.141533 9.809887 8.895904 9.737417 5.497691 6.049531 4.673319 4.521399 4.312405 5.012626 3.681936 5.771388 3.530273 5.155214 3.883188 5.997887 3.924639 4.651527 5.209252 1.414502 0.000000 3.887726 5.014872 2.683065 5.769796 4.971615 2.819170 2.461117 4.078866 4.695610 4.316490 6.324156 7.075215 6.889296 8.483279 9.038891 9.225400 10.585597 10.727683 11.101613 11.110233 7.075870 7.083716 7.924924 8.911803 9.536788 8.564110 9.586533 5.986769 6.489519 5.342857 5.316667 5.002367 5.508892 4.564033 6.151734 4.541828 5.606478 4.689427 6.315717 4.795080 5.227672 5.704838 2.091281 1.103287 0.000000 4.104818 5.191060 2.789220 6.146061 5.148145 2.833143 2.294576 4.153832 4.721645 4.561758 6.435749 6.871186 6.241321 8.313758 9.078364 8.826063 10.221726 10.478868 10.807684 10.586198 7.501712 7.708300 8.340936 9.512890 10.103563 9.360774 10.143368 5.295272 6.151670 4.341926 4.348500 3.664330 4.207411 2.953428 5.053671 3.064592 4.166288 2.906812 5.003000 3.015588 3.577237 4.107840 2.090064 1.102365 1.800211 0.000000 4.324943 5.680400 3.266004 6.451396 5.980243 3.904717 3.663046 5.243973 5.992568 4.398200 7.376326 8.015592 7.544808 9.491965 10.155694 10.137943 11.546753 11.827938 12.026414 11.988248 8.263919 8.460338 8.952239 10.015020 10.735954 9.733196 10.557526 6.335239 6.788546 5.415922 5.094339 5.052543 5.845768 4.182673 6.684663 3.837319 5.896908 4.263265 6.772135 4.020912 5.183258 5.632096 2.019718 1.098375 1.790427 1.789209 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0996,-2.5275,.7389;-.2372,-1.9455,.7553;2.0551,-2.1222,-.1501;-1.0548,-2.6201,1.0382;-.5455,-1.1972,-.4269;1.7098,-1.2383,-1.2413;2.4356,-.9021,-1.9758;.4317,-.7977,-1.3141;.0853,-.117,-2.0918;1.3729,-3.2117,1.5425;-1.7847,-.5038,-.4357;-1.8672,.8132,-.1254;-.5299,1.7888,.5005;-3.1896,1.4971,-.2789;-4.2085,.9364,-.6173;-3.1171,2.807,-.0331;-4.3304,3.5476,-.1573;-4.7238,3.4781,-1.1826;-5.0912,3.1605,.5365;-4.0786,4.5856,.0892;-2.956,-1.3668,-.851;-3.1272,-1.7299,-1.9857;-3.6759,-1.7631,.2019;-4.846,-2.5258,-.0973;-5.5415,-1.9205,-.6972;-4.589,-3.4356,-.6595;-5.297,-2.7825,.8685;.4456,.6189,1.452;-.4189,-.6276,2.3398;1.8069,.6275,1.4636;2.2281,-.0567,2.2046;2.8138,1.2445,.6074;2.5893,2.2118,-.3945;4.1307,.7438,.7453;1.5942,2.6267,-.5406;4.3229,-.0221,1.499;3.6284,2.6399,-1.2218;5.1661,1.1741,-.0799;3.4231,3.3897,-1.9898;6.171,.7663,.0545;4.9201,2.1276,-1.0741;5.7288,2.4722,-1.7226;3.3147,-2.5874,.019;4.2467,-2.4748,-1.039;3.8573,-2.9111,-1.9745;4.5366,-1.4261,-1.2166;5.1359,-3.0396,-.7278; 0.2679615 0.1226258 0.0995302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9156,2.8976,.2792;1.446,1.6114,.7035;.2904,3.0574,-.9284;2.3447,1.6365,1.3326;1.5513,.6534,-.3529;.323,1.998,-1.9097;-.145,2.0907,-2.8855;.9299,.8373,-1.5678;.9822,-.021,-2.2366;.9157,3.7195,.995;1.9373,-.658,.0206;1.0157,-1.649,.1632;-.7335,-1.3901,.177;1.4889,-3.0603,.3252;2.6359,-3.419,.1652;.5037,-3.8982,.6572;.8613,-5.2696,.8179;1.2762,-5.675,-.1174;1.6156,-5.381,1.6109;-.0619,-5.7945,1.0896;3.4305,-.8216,.1901;4.2036,-.5849,-.7027;3.7679,-1.1463,1.4396;5.1397,-1.4842,1.6444;5.3864,-2.3883,1.0676;5.8,-.6646,1.3248;5.2518,-1.6743,2.7184;-.935,.2566,.8741;.186,.7482,2.1287;-1.8818,1.1342,.4374;-1.9725,2.0122,1.0821;-2.6961,1.2225,-.772;-2.7058,.2991,-1.8392;-3.4567,2.4052,-.9285;-2.1165,-.6137,-1.7691;-3.4442,3.1477,-.1271;-3.4376,.5532,-2.9991;-4.1912,2.6543,-2.0852;-3.4232,-.1798,-3.8098;-4.7678,3.5785,-2.1718;-4.1873,1.7257,-3.1315;-4.7647,1.9132,-4.0399;-.3259,4.2338,-1.1726;-.7547,4.5404,-2.4853;.0739,4.4756,-3.2113;-1.5789,3.8829,-2.8087;-1.1198,5.5759,-2.457; 0.000000 1.454496 0.000000 1.369162 2.467640 0.000000 2.177699 1.097330 3.369158 0.000000 2.416639 1.430027 2.774946 2.106496 0.000000 2.439626 2.870470 1.444448 3.838105 2.395922 0.000000 3.433821 3.954964 2.225861 4.919097 3.370020 1.086132 0.000000 2.767000 2.454480 2.397204 3.324629 1.376927 1.353681 2.112462 0.000000 3.853798 3.394713 3.415652 4.164532 2.080102 2.148931 2.480090 1.089374 0.000000 1.089954 2.193243 2.128092 2.548519 3.409141 3.428180 4.340102 3.856862 4.943613 0.000000 3.708432 2.420264 4.173336 2.674321 1.417083 3.658768 4.509600 2.402909 2.532405 4.599492 0.000000 4.549179 3.332793 4.885508 3.732100 2.419548 4.251842 4.962599 3.030826 2.900152 5.433521 1.360799 0.000000 4.594964 3.746497 4.695759 4.468894 3.110700 4.117020 4.673400 3.282143 3.262438 5.431092 2.773678 1.768324 0.000000 5.985567 4.687203 6.358785 4.879293 3.775584 5.651644 6.285759 4.368935 4.007123 6.836895 2.462727 1.497269 2.783989 0.000000 6.547660 5.197210 6.974333 5.196766 4.246079 6.244942 6.884530 4.902072 4.477702 7.389626 2.851746 2.399553 3.933132 1.212401 0.000000 6.818738 5.589822 7.137226 5.871876 4.778543 6.433300 6.988414 5.249525 4.861655 7.636342 3.599926 2.359017 2.837600 1.335248 2.240073 0.000000 8.185120 6.906785 8.527290 7.082400 6.076887 7.781292 8.300695 6.556761 6.073927 8.991052 4.802154 3.682542 4.243233 2.348977 2.645735 1.426350 0.000000 8.589283 7.334455 8.825172 7.530110 6.338683 7.936990 8.365823 6.680833 6.045219 9.466992 5.062265 4.044110 4.741911 2.660397 2.649165 2.086517 1.100557 0.000000 8.414172 7.053098 8.911261 7.060808 6.346198 8.277414 8.896218 7.017254 6.628256 9.148162 4.993940 4.047604 4.847843 2.656049 2.642051 2.084332 1.100042 1.785649 0.000000 8.784277 7.567686 9.085783 7.814767 6.801282 8.358629 8.830794 7.212890 6.744353 9.564539 5.614525 4.382232 4.547781 3.234947 3.711529 2.025496 1.096189 1.805978 1.804636 0.000000 4.490545 3.181414 5.114478 2.920063 2.449883 4.692146 5.542996 3.477847 3.538916 5.252998 1.511698 2.552734 4.202618 2.966447 2.716354 4.271973 5.174909 5.318919 5.108884 6.142907 0.000000 4.888977 3.795390 5.350685 3.540099 2.947908 4.815301 5.552769 3.672612 3.612195 5.676254 2.380041 3.470514 5.079021 3.814929 3.353081 5.149397 5.952280 5.900963 5.920561 6.967514 1.204440 0.000000 5.082810 3.679397 5.947375 3.127442 3.371263 5.742147 6.670474 4.586258 4.747731 5.657626 2.367101 3.075131 4.681469 3.177943 2.840965 4.340564 5.083009 5.398375 4.753424 6.032909 1.334374 2.257054 0.000000 6.237497 4.910312 7.124645 4.200921 4.629808 6.925185 7.824797 5.781888 5.872624 6.733655 3.684376 4.384967 6.054416 4.189579 3.492945 5.319244 5.772096 5.966042 5.254116 6.778130 2.339946 2.682147 1.427522 0.000000 6.967746 5.626405 7.720630 5.051811 5.096807 7.330895 8.141504 6.100023 5.993198 7.569491 3.998292 4.524019 6.264337 4.024044 3.072760 5.127241 5.370339 5.394488 4.844622 6.425447 2.655162 2.790207 2.073709 1.100427 0.000000 6.135106 4.952100 7.020361 4.151388 4.754301 6.895594 7.788515 5.860115 6.025674 6.571560 4.076937 5.020697 6.673064 5.032298 4.352362 6.241198 6.771540 6.902826 6.311559 7.793132 2.631859 2.581779 2.091520 1.099951 1.791178 0.000000 6.756803 5.416623 7.765532 4.618763 5.342771 7.694096 8.643178 6.584778 6.746504 7.131968 4.392845 4.947108 6.508682 4.669892 4.050461 5.633729 5.984546 6.312954 5.309297 6.918427 3.230609 3.740298 2.028821 1.096495 1.803661 1.806197 0.000000 3.279244 2.744823 3.548951 3.587659 2.800860 3.516396 4.257048 3.127019 3.664642 3.928304 3.132902 2.818224 1.799489 4.144730 5.173460 4.402242 5.811148 6.407525 6.231486 6.117535 4.548463 5.440554 4.940226 6.366001 6.855150 6.812666 6.738456 0.000000 2.927927 2.089028 3.832606 2.466381 2.833984 4.229626 5.201312 3.771677 4.503500 3.262888 3.080287 3.209082 3.037535 4.410764 5.217604 4.884213 6.195849 6.891355 6.315008 6.629304 4.092613 5.092609 4.110262 5.455014 6.165011 5.844600 5.646116 1.752797 0.000000 3.310553 3.372344 3.206607 4.349375 3.555501 3.334100 3.869448 3.466183 4.085001 3.849760 4.239178 4.027044 2.785379 5.382184 6.419925 5.573515 6.976985 7.526303 7.487093 7.193292 5.666272 6.425433 6.174469 7.590357 8.101282 7.939304 7.998650 1.362780 2.699082 0.000000 3.125606 3.462668 3.202314 4.340761 4.040111 3.770972 4.368877 4.101942 4.886488 3.356193 4.852074 4.814395 3.732267 6.187445 7.181670 6.422253 7.818279 8.431215 8.234914 8.037070 6.165910 6.933510 6.561721 7.945048 8.574211 8.224079 8.273939 2.049793 2.711478 1.093037 0.000000 4.117615 4.414174 3.508587 5.478155 4.305723 3.318220 3.424675 3.732176 4.149840 4.733077 5.062818 4.785158 3.402628 6.087707 7.131053 6.205062 7.571682 7.986375 8.238603 7.722804 6.529829 7.132744 7.230851 8.635027 9.041419 8.952109 9.151096 2.596861 4.116412 1.460619 2.141165 0.000000 4.934970 5.042301 4.173115 6.112020 4.522933 3.473436 3.295736 3.685285 3.723132 5.731236 5.092440 4.653459 3.287620 5.793593 6.809968 5.843821 7.127068 7.383087 7.927218 7.259411 6.559571 7.057765 7.399226 8.767373 9.008572 9.126207 9.380263 3.240276 4.930321 2.561103 3.464996 1.411295 0.000000 4.562663 5.227821 3.803437 6.273764 5.336671 3.926166 3.859537 4.702039 5.225109 4.954305 6.275263 6.134454 4.800246 7.476815 8.499287 7.611342 8.977661 9.399327 9.633369 9.101191 7.687475 8.226252 8.391437 9.779824 10.254844 10.009362 10.284954 3.771555 5.035983 2.441624 2.529749 1.414882 2.414332 0.000000 5.071361 4.874104 4.469612 5.881109 4.130840 3.576630 3.528001 3.380329 3.189354 5.967585 4.431540 3.823215 2.510593 4.834369 5.847802 4.851849 6.102258 6.313043 6.933965 6.263652 5.886531 6.409489 6.723569 8.066128 8.215194 8.499772 8.692253 3.023289 4.727529 2.824759 3.878892 2.168425 1.088774 3.408365 0.000000 4.385782 5.192671 3.820623 6.158376 5.588119 4.323319 4.428367 5.152266 5.838121 4.538108 6.592780 6.556190 5.294499 7.942234 8.954029 8.114542 9.501662 10.006058 10.067796 9.637529 7.944625 8.529419 8.538554 9.913361 10.490589 10.104245 10.342535 3.956822 4.901425 2.610342 2.217468 2.163776 3.404568 1.092565 4.313646 0.000000 5.932433 6.219231 4.945404 7.305681 5.648098 4.173269 3.635601 4.604781 4.521682 6.702988 6.282916 5.889182 4.601796 6.955498 7.916980 6.979791 8.182631 8.325476 9.055455 8.270739 7.696215 8.059513 8.631914 9.964072 10.151482 10.271902 10.637558 4.620921 6.281959 3.816813 4.575113 2.440959 1.394848 2.778156 2.149377 3.870468 0.000000 5.632809 6.375129 4.645992 7.445493 6.322995 4.565006 4.162888 5.458427 5.826182 6.058249 7.277618 7.119429 5.781906 8.410137 9.410573 8.514598 9.835884 10.155843 10.580448 9.925302 8.680383 9.103590 9.498211 10.867472 11.273743 11.066461 11.444708 5.010872 6.367844 3.742661 3.919981 2.451536 2.795354 1.392637 3.883864 2.153043 2.412086 0.000000 6.709368 6.876616 5.707306 7.938075 6.114713 4.731534 4.093425 5.001056 4.680603 7.557608 6.605749 6.135800 4.959258 7.037372 7.937629 7.014355 8.104254 8.118773 9.045739 8.174723 7.961443 8.245369 8.955611 10.235873 10.308992 10.567249 10.959354 5.321718 7.010943 4.705475 5.553383 3.424008 2.151142 3.871129 2.461715 4.963411 1.092999 3.405379 0.000000 6.226751 7.123811 5.234828 8.163386 7.196933 5.336956 4.908502 6.351600 6.784081 6.507778 8.228792 8.138140 6.817615 9.458106 10.451910 9.575689 10.904824 11.241767 11.633127 10.983377 9.599600 9.998895 10.403126 11.762358 12.214912 11.912554 12.324742 5.916326 7.144588 4.594774 4.566716 3.435488 3.888083 2.154421 4.976605 2.473588 3.406869 1.092768 4.314643 0.000000 6.248684 6.815790 5.165006 7.912297 6.465448 4.680791 4.066182 5.424035 5.529558 6.858898 7.288960 7.022566 5.708232 8.189926 9.159329 8.245545 9.487984 9.680131 10.328110 9.559802 8.692144 9.035763 9.614038 10.959294 11.234472 11.194590 11.613756 5.364790 6.910239 4.289855 4.768866 2.836329 2.429072 2.418477 3.408442 3.406053 1.398041 1.399014 2.162179 2.165852 0.000000 7.203370 7.820675 6.045182 8.915359 7.421020 5.516223 4.764978 6.300487 6.326078 7.802521 8.247090 7.985521 6.704047 9.104765 10.044067 9.142785 10.336461 10.462184 11.218006 10.384347 9.619367 9.889685 10.591973 11.914233 12.150397 12.125848 12.604527 6.446518 7.994827 5.381814 5.834412 3.928802 3.418664 3.410819 4.307464 4.310205 2.166535 2.167742 2.496614 2.502609 1.092489 0.000000 2.331193 3.679159 1.350331 4.489336 4.124945 2.441962 2.749508 3.642705 4.576760 2.550390 5.520428 6.179979 5.797887 7.664261 8.314308 8.376515 9.781954 10.092761 10.196157 10.283625 6.443959 6.629959 7.247624 8.396620 9.027752 8.231499 9.008674 4.514207 4.828022 3.823652 3.567919 3.853055 4.646513 3.633906 5.202012 3.463560 5.154209 4.274108 6.002380 4.599854 5.003854 5.771409 0.000000 3.623651 4.856965 2.390693 5.710956 4.997342 2.820707 2.556017 4.170418 4.887259 3.946665 6.367837 6.961196 6.500689 8.408537 9.048409 9.092255 10.476610 10.681074 10.992325 10.957600 7.309206 7.350523 8.258135 9.385798 9.916753 9.196307 10.088540 5.446921 6.046004 4.627593 4.538783 4.208675 4.713078 3.779376 5.378937 3.838494 4.833243 3.940447 5.581808 4.138728 4.485907 5.039765 1.414548 0.000000 3.922046 5.041055 2.696330 5.819341 4.996292 2.809768 2.417079 4.083043 4.689887 4.355865 6.346007 7.055953 6.821978 8.443931 8.960500 9.234265 10.574735 10.679551 11.080795 11.135129 7.134235 6.996871 8.178195 9.206507 9.677037 8.932326 9.989720 5.958948 6.513227 5.320066 5.356234 4.919965 5.201242 4.686495 5.725359 4.863411 5.268886 4.772462 5.853341 5.032677 5.072118 5.537526 2.091601 1.103587 0.000000 4.090017 5.161874 2.776918 6.131180 5.124307 2.824540 2.296527 4.136329 4.703939 4.551667 6.402181 6.794597 6.118262 8.212225 8.940158 8.768975 10.142738 10.331840 10.749735 10.542690 7.497937 7.604803 8.481089 9.683736 10.142393 9.602772 10.396619 5.208383 6.108885 4.264254 4.334964 3.531815 3.879842 3.040500 4.646426 3.348206 3.818087 2.976023 4.572685 3.266096 3.400192 3.942645 2.090443 1.102888 1.801480 0.000000 4.336200 5.682314 3.266182 6.471648 5.982691 3.896411 3.644231 5.238847 5.982636 4.416492 7.371896 7.976545 7.457329 9.440839 10.094010 10.104069 11.501067 11.738641 12.003458 11.957493 8.284901 8.328858 9.179324 10.288156 10.871060 10.056237 10.952007 6.278938 6.785269 5.356004 5.094288 4.927070 5.544515 4.225038 6.306997 4.089935 5.558224 4.255301 6.345428 4.168873 4.968782 5.404281 2.020167 1.098286 1.790048 1.789066 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1292,-2.514,.7466;-.2145,-1.9574,.762;2.0688,-2.1061,-.1618;-1.0202,-2.6331,1.0756;-.5503,-1.2266,-.4205;1.6902,-1.2587,-1.2686;2.4006,-.9271,-2.0204;.405,-.8385,-1.3329;.0376,-.1804,-2.1195;1.4214,-3.1844,1.5548;-1.7956,-.5503,-.412;-1.8695,.7848,-.1594;-.5237,1.7625,.4405;-3.1666,1.4954,-.3928;-4.1209,1.0072,-.9592;-3.1623,2.7432,.0825;-4.3548,3.5018,-.1094;-4.58,3.6068,-1.1816;-5.2082,3.0088,.3793;-4.1671,4.4824,.343;-2.9689,-1.4434,-.7449;-3.031,-2.0557,-1.7802;-3.8363,-1.5409,.2645;-5.0535,-2.2273,-.027;-5.6136,-1.6737,-.7956;-4.8546,-3.2453,-.3929;-5.6208,-2.2577,.9109;.45,.6199,1.4328;-.415,-.6045,2.3411;1.8121,.6444,1.4663;2.2266,-.0003,2.2455;2.8334,1.2317,.6028;2.6016,2.0148,-.5483;4.1734,.8816,.892;1.5832,2.288,-.8197;4.376,.2538,1.763;3.6585,2.4201,-1.3632;5.2278,1.2921,.0801;3.4471,3.0237,-2.2496;6.2507,1.0035,.3339;4.9763,2.068,-1.0565;5.7993,2.3968,-1.6953;3.3372,-2.5403,-.0005;4.2761,-2.3629,-1.0436;3.9225,-2.8046,-1.9911;4.5137,-1.2975,-1.201;5.1895,-2.8854,-.7292; 0.2756164 0.1204166 0.0993220 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8915,2.9469,.2435;1.4414,1.6804,.6857;.2663,3.0752,-.9706;2.3312,1.7218,1.3274;1.5508,.6964,-.3417;.3291,2.0022,-1.9328;-.128,2.0733,-2.9154;.947,.8548,-1.5657;1.0209,-.0117,-2.2211;.8839,3.7836,.9415;1.9446,-.5997,.068;1.0282,-1.6029,.1902;-.7193,-1.352,.2096;1.5109,-3.0136,.2981;2.5714,-3.4028,-.1421;.6384,-3.8125,.9206;1.0044,-5.1871,1.0256;1.1487,-5.6284,.0277;1.9411,-5.2948,1.5922;.1787,-5.6814,1.5506;3.4239,-.7423,.3152;4.2342,-.1834,-.3805;3.7014,-1.4718,1.3962;5.0634,-1.8726,1.5428;5.3312,-2.5589,.7248;5.7366,-1.0033,1.5191;5.1309,-2.3873,2.5086;-.9295,.3086,.8792;.1718,.8187,2.1378;-1.8753,1.1783,.42;-1.9864,2.0544,1.0639;-2.6782,1.2651,-.7989;-2.5427,.4426,-1.9391;-3.5703,2.3581,-.8897;-1.8429,-.3912,-1.9171;-3.6746,3.025,-.03;-3.2678,.7036,-3.1009;-4.2998,2.6133,-2.0486;-3.1388,.0516,-3.9689;-4.9803,3.4677,-2.0829;-4.1538,1.7838,-3.1653;-4.7261,1.9761,-4.076;-.3698,4.2338,-1.2352;-.8839,4.4766,-2.5316;-.0952,4.4163,-3.3011;-1.7007,3.779,-2.7823;-1.2852,5.4984,-2.5155; 0.000000 1.449832 0.000000 1.371594 2.463622 0.000000 2.179133 1.097870 3.372867 0.000000 2.417039 1.426781 2.775642 2.108625 0.000000 2.438228 2.863074 1.442570 3.836157 2.393653 0.000000 3.432305 3.947746 2.222893 4.916524 3.367227 1.085990 0.000000 2.766449 2.448419 2.397407 3.322335 1.374039 1.353939 2.112326 0.000000 3.852802 3.389535 3.414952 4.160928 2.077061 2.148871 2.479808 1.088921 0.000000 1.089620 2.190812 2.130564 2.548439 3.409122 3.426744 4.338671 3.855878 4.942119 0.000000 3.703827 2.415260 4.171353 2.669216 1.415192 3.658331 4.510157 2.404166 2.537502 4.593598 0.000000 4.552174 3.346068 4.879776 3.747621 2.417187 4.241791 4.949334 3.021598 2.888971 5.440540 1.364276 0.000000 4.590868 3.753710 4.686552 4.472474 3.106959 4.115766 4.674149 3.286016 3.276101 5.429545 2.771732 1.765502 0.000000 5.992826 4.710435 6.342823 4.914866 3.764932 5.615331 6.236110 4.330835 3.949383 6.856261 2.463304 1.494876 2.782536 0.000000 6.579526 5.272690 6.925649 5.336556 4.229071 6.119604 6.705702 4.774204 4.269197 7.460991 2.880037 2.394117 3.893402 1.212449 0.000000 6.797947 5.556234 7.152275 5.801676 4.770334 6.484498 7.067189 5.297237 4.945983 7.600076 3.571470 2.359620 2.898786 1.336839 2.243652 0.000000 8.172266 6.889722 8.531953 7.041562 6.064917 7.803490 8.338311 6.574388 6.109506 8.971845 4.779654 3.680324 4.283095 2.347331 2.646280 1.426333 0.000000 8.581825 7.344122 8.804905 7.557256 6.348262 7.920918 8.343106 6.679128 6.051452 9.459893 5.091421 4.030527 4.670089 2.653566 2.646886 2.086883 1.100702 0.000000 8.416975 7.051510 8.912252 7.032342 6.307597 8.262567 8.881885 6.984087 6.580143 9.162806 4.936244 4.053239 4.953268 2.657716 2.642781 2.084532 1.100024 1.785212 0.000000 8.755766 7.519149 9.112667 7.712947 6.792574 8.437655 8.953996 7.281674 6.861474 9.510702 5.580303 4.382473 4.620415 3.234270 3.712403 2.025034 1.096168 1.806332 1.804818 0.000000 4.475359 3.152316 5.118319 2.879285 2.451495 4.707905 5.566043 3.496297 3.569452 5.227570 1.506543 2.548664 4.189135 2.969573 2.830925 4.189463 5.110221 5.397457 4.955150 6.037486 0.000000 4.621946 3.522852 5.168274 3.188785 2.824192 4.736752 5.526953 3.645353 3.707042 5.358108 2.369941 3.552359 5.123566 3.985806 3.631284 5.271933 6.119273 6.271709 5.939296 7.099540 1.205449 0.000000 5.361830 3.943176 6.170613 3.475762 3.513721 5.875698 6.769193 4.666160 4.733039 5.980269 2.368739 2.935647 4.578786 2.895081 2.715222 3.884290 4.605967 5.066247 4.213344 5.491284 1.333259 2.258432 0.000000 6.505443 5.145614 7.335506 4.520052 4.742260 7.036184 7.899116 5.834941 5.828471 7.058461 3.677219 4.264441 5.957205 3.933383 3.374981 4.871512 5.265843 5.632647 4.632747 6.194143 2.339294 2.690705 1.427297 0.000000 7.089188 5.753574 7.763385 5.261866 5.101504 7.272408 8.031876 6.010095 5.809021 7.749321 3.967204 4.440272 6.191204 3.870900 3.013363 4.861403 5.071477 5.234673 4.441889 6.081179 2.665597 2.840381 2.070978 1.100824 0.000000 6.380158 5.132784 7.263374 4.365702 4.885903 7.084511 7.970177 5.992440 6.099982 6.840757 4.080136 4.928979 6.596588 4.836184 4.305328 5.851662 6.335727 6.683179 5.729527 7.264678 2.620303 2.556964 2.091998 1.099723 1.793084 0.000000 7.180287 5.786283 8.099813 5.110532 5.518125 7.877249 8.773372 6.679533 6.701102 7.653204 4.393625 4.777290 6.370393 4.287530 3.822107 4.973520 5.202519 5.702450 4.412245 6.024380 3.229603 3.742720 2.029496 1.096489 1.803248 1.805902 0.000000 3.268085 2.745914 3.536283 3.581868 2.791583 3.515625 4.260912 3.130015 3.676754 3.920140 3.121475 2.821553 1.802845 4.162955 5.203312 4.409487 5.827858 6.347569 6.336131 6.128530 4.513799 5.337856 4.988215 6.411927 6.887881 6.823995 6.830119 0.000000 2.938633 2.112568 3.842221 2.476927 2.839813 4.242084 5.215213 3.783935 4.517771 3.275490 3.072234 3.223455 3.037097 4.456883 5.364446 4.811142 6.164333 6.853551 6.387657 6.526528 4.041578 4.883560 4.272478 5.614682 6.326448 5.888016 5.916724 1.748439 0.000000 3.288491 3.365005 3.180924 4.337473 3.542773 3.327751 3.870263 3.466007 4.096336 3.830503 4.228191 4.027235 2.789853 5.390149 6.409136 5.610512 7.012704 7.458532 7.605285 7.249337 5.637546 6.310466 6.251113 7.662589 8.123697 7.994314 8.134056 1.364531 2.696496 0.000000 3.122793 3.468830 3.202453 4.338428 4.041300 3.787384 4.391856 4.118076 4.909565 3.353204 4.846566 4.819444 3.733477 6.205000 7.211786 6.428880 7.834864 8.362246 8.349534 8.047774 6.136262 6.766870 6.700438 8.083991 8.657099 8.318747 8.513019 2.049129 2.708946 1.092870 0.000000 4.081312 4.398519 3.460560 5.461076 4.291511 3.297351 3.411166 3.728004 4.163700 4.696792 5.059601 4.789680 3.421048 6.087629 7.055484 6.303856 7.649916 7.927692 8.371822 7.869927 6.519703 7.074917 7.280691 8.675311 9.005292 9.018158 9.233678 2.605553 4.116546 1.462109 2.138052 0.000000 4.777953 4.928939 3.969765 6.005105 4.401511 3.267985 3.073025 3.533728 3.603561 5.585852 5.025059 4.633474 3.340960 5.777705 6.646127 6.033475 7.284538 7.372293 8.092690 7.555558 6.487419 6.981965 7.333374 8.679674 8.837653 9.088279 9.309890 3.250120 4.912344 2.559683 3.453265 1.412439 0.000000 4.640914 5.296984 3.903857 6.336256 5.411823 4.052135 4.004235 4.808606 5.335556 5.022472 6.330921 6.164576 4.806412 7.488976 8.453912 7.685493 9.029192 9.321707 9.752036 9.200191 7.744909 8.223700 8.530624 9.917514 10.296640 10.184290 10.477485 3.781997 5.053632 2.445427 2.533247 1.413773 2.413799 0.000000 4.825702 4.674604 4.166516 5.693340 3.896388 3.231993 3.164018 3.075537 2.904770 5.747642 4.281279 3.761892 2.590053 4.799156 5.630876 5.090646 6.306133 6.337154 7.118905 6.640614 5.731093 6.271754 6.548662 7.865244 7.946452 8.344488 8.497316 3.023825 4.686692 2.815423 3.858460 2.166015 1.088784 3.405637 0.000000 4.574954 5.337979 4.051916 6.293746 5.729351 4.549317 4.670059 5.331742 6.005901 4.722260 6.687652 6.601739 5.286764 7.966335 8.963465 8.139889 9.510337 9.907017 10.167965 9.651335 8.043731 8.542079 8.755676 10.139739 10.623354 10.353673 10.643067 3.967571 4.935883 2.617314 2.233582 2.163629 3.405099 1.093002 4.311269 0.000000 5.789399 6.121185 4.759471 7.210809 5.552734 3.998557 3.430607 4.488212 4.436127 6.562338 6.237833 5.882772 4.656167 6.943130 7.727511 7.199050 8.365433 8.329900 9.227065 8.618752 7.651149 8.029183 8.574791 9.879792 9.961098 10.263423 10.562126 4.633091 6.268078 3.815945 4.562044 2.441821 1.394216 2.778233 2.151854 3.871046 0.000000 5.684526 6.427078 4.714275 7.494123 6.388886 4.670451 4.294973 5.554630 5.935538 6.097598 7.334592 7.153720 5.800231 8.422165 9.329652 8.630899 9.921237 10.095619 10.711747 10.090211 8.746617 9.134182 9.621529 10.985931 11.278275 11.248870 11.606503 5.024189 6.382920 3.745783 3.918066 2.451301 2.794878 1.392920 3.883395 2.152837 2.412362 0.000000 6.509256 6.730254 5.452231 7.794976 5.963678 4.469568 3.776591 4.807722 4.512507 7.363573 6.524010 6.115503 5.028309 7.015891 7.693164 7.287376 8.339993 8.161931 9.236618 8.621918 7.877427 8.203262 8.825787 10.067679 10.029325 10.488311 10.783991 5.334013 6.988620 4.704099 5.537878 3.425490 2.151387 3.871410 2.466867 4.964182 1.093211 3.405579 0.000000 6.337277 7.217863 5.377567 8.254484 7.305336 5.509964 5.116868 6.498258 6.938325 6.605751 8.314149 8.184116 6.829411 9.476908 10.392292 9.674276 10.971978 11.169459 11.755541 11.114070 9.700836 10.056655 10.577099 11.939038 12.269086 12.157969 12.553820 5.929841 7.167706 4.598522 4.567584 3.435067 3.887645 2.154748 4.976138 2.472820 3.407239 1.092816 4.314838 0.000000 6.198988 6.793152 5.101140 7.889468 6.457433 4.654345 4.043940 5.425836 5.558201 6.800257 7.302525 7.041485 5.746239 8.191432 9.015015 8.424899 9.631454 9.656719 10.482780 9.835637 8.713072 9.054507 9.649428 10.976931 11.133648 11.293017 11.653199 5.378751 6.911284 4.290998 4.759921 2.836655 2.428639 2.418426 3.410167 3.405900 1.398591 1.398752 2.162545 2.165670 0.000000 7.152450 7.797363 5.981266 8.891966 7.415045 5.490789 4.743332 6.304177 6.357736 7.740446 8.264790 8.007603 6.745155 9.106610 9.882464 9.340881 10.496520 10.448990 11.377441 10.693589 9.648618 9.930134 10.623402 11.925528 12.031787 12.233177 12.631569 6.461371 7.996307 5.383077 5.824977 3.929263 3.418400 3.410926 4.310230 4.309945 2.167189 2.167563 2.496946 2.502386 1.092632 0.000000 2.330942 3.672858 1.347966 4.491357 4.123152 2.440278 2.747545 3.641527 4.574956 2.551922 5.515209 6.168718 5.780180 7.642798 8.256134 8.390876 9.785317 10.057960 10.204285 10.313670 6.446523 6.437312 7.486809 8.632755 9.082016 8.502988 9.386763 4.493431 4.830464 3.787122 3.556557 3.785764 4.426126 3.725715 4.901567 3.719632 4.933761 4.328124 5.712432 4.750034 4.903743 5.669663 0.000000 3.632241 4.855589 2.392447 5.728700 5.001377 2.819995 2.548381 4.171628 4.885647 3.958280 6.366125 6.929973 6.443088 8.357332 8.929423 9.107370 10.469289 10.620317 10.975678 10.998969 7.341604 7.248330 8.475624 9.606431 9.936285 9.500988 10.425640 5.385877 6.024807 4.535791 4.473260 4.066322 4.401806 3.794777 4.999211 4.019064 4.499150 3.920868 5.170197 4.242608 4.283045 4.837324 1.415644 0.000000 3.961897 5.073516 2.713035 5.879689 5.030442 2.807145 2.374751 4.096598 4.692499 4.399803 6.377482 7.048548 6.781410 8.410537 8.844742 9.277631 10.590321 10.654737 11.063251 11.206108 7.216211 6.959253 8.434961 9.467026 9.711171 9.306792 10.361127 5.919795 6.526533 5.244035 5.311137 4.781487 4.861702 4.703957 5.299209 5.044563 4.887721 4.743228 5.362900 5.123317 4.839489 5.291538 2.092023 1.103526 0.000000 4.070243 5.128681 2.765245 6.113725 5.102089 2.828137 2.323847 4.128069 4.700152 4.532836 6.370676 6.726593 6.020071 8.120470 8.763573 8.764325 10.109797 10.223151 10.711277 10.573746 7.503226 7.529416 8.614700 9.818321 10.095325 9.832866 10.615377 5.103410 6.039616 4.128998 4.224791 3.347958 3.542844 3.016003 4.261335 3.469844 3.466334 2.941528 4.167723 3.367824 3.185151 3.751970 2.090859 1.102964 1.803569 0.000000 4.342796 5.679684 3.265862 6.489132 5.985632 3.894686 3.637312 5.239051 5.980471 4.426763 7.368385 7.943605 7.394182 9.390855 9.986920 10.109389 11.487429 11.670304 11.990581 11.985948 8.314766 8.203964 9.420769 10.540665 10.917678 10.385341 11.339789 6.211619 6.758377 5.256265 5.016443 4.775725 5.241662 4.210252 5.946097 4.243154 5.221460 4.198760 5.934328 4.238521 4.738059 5.165422 2.019001 1.097902 1.789997 1.788906 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.188,-2.491,.7711;-.1654,-1.9712,.7822;2.1129,-2.07,-.1501;-.9569,-2.653,1.1198;-.5275,-1.2494,-.394;1.701,-1.2563,-1.2678;2.3953,-.9249,-2.0343;.4064,-.8641,-1.3254;.0159,-.2319,-2.1213;1.4997,-3.1497,1.5812;-1.7845,-.5996,-.3713;-1.8722,.7462,-.1656;-.5446,1.7465,.4291;-3.1591,1.4419,-.4733;-3.9714,1.0401,-1.2787;-3.3161,2.5712,.2246;-4.5001,3.3199,-.0436;-4.5394,3.6193,-1.1021;-5.3948,2.7209,.1817;-4.4546,4.2021,.6055;-2.9542,-1.5172,-.6154;-2.8876,-2.4233,-1.4076;-3.9948,-1.253,.1751;-5.2205,-1.8947,-.1755;-5.5659,-1.5136,-1.1488;-5.0921,-2.985,-.2402;-5.9394,-1.6365,.6111;.4535,.6251,1.4273;-.3864,-.5888,2.3643;1.8173,.6652,1.4466;2.2429,.052,2.2449;2.8355,1.2374,.5671;2.6013,1.8321,-.6925;4.1818,1.0503,.9559;1.5778,1.9652,-1.0392;4.3906,.5693,1.9149;3.662,2.2199,-1.51;5.2406,1.4451,.1415;3.4494,2.6739,-2.4814;6.269,1.2847,.4746;4.9867,2.036,-1.1007;5.8127,2.3517,-1.7425;3.3913,-2.4658,.0108;4.3457,-2.1976,-.9998;4.0458,-2.631,-1.9693;4.5215,-1.115,-1.116;5.2796,-2.6737,-.6731; 0.2866654 0.1183089 0.0994125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9227,3.0212,.2955;1.4619,1.7448,.7258;.3226,3.1723,-.9288;2.3523,1.7767,1.3682;1.575,.768,-.311;.3953,2.112,-1.9012;-.0434,2.2005,-2.89;1.0003,.9543,-1.5406;1.0811,.1005,-2.2116;.9314,3.8547,.9964;1.9593,-.5399,.0766;1.0366,-1.5404,.1687;-.709,-1.2987,.2108;1.5024,-2.9581,.2267;2.5301,-3.3441,-.2779;.6398,-3.748,.8847;.985,-5.1327,.9388;1.0811,-5.5478,-.0758;1.941,-5.2723,1.4647;.1709,-5.6255,1.483;3.4175,-.7181,.349;4.2674,-.1338,-.2773;3.6516,-1.5582,1.3617;5.0044,-1.9923,1.5161;5.2887,-2.618,.6561;5.6871,-1.1332,1.5818;5.0345,-2.5811,2.4404;-.9146,.3685,.8868;.1838,.8778,2.1465;-1.8504,1.2366,.4092;-1.933,2.1504,1.0028;-2.6869,1.2448,-.7939;-2.6548,.2517,-1.7972;-3.4898,2.3817,-1.0197;-2.0529,-.6425,-1.6421;-3.5268,3.1615,-.2541;-3.3898,.4004,-2.9727;-4.2254,2.5291,-2.1942;-3.3496,-.3811,-3.7362;-4.8342,3.4241,-2.3452;-4.176,1.5386,-3.1806;-4.7547,1.648,-4.1011;-.2921,4.3458,-1.1879;-.872,4.5825,-2.4597;-.1196,4.5337,-3.2652;-1.6912,3.8754,-2.6733;-1.2849,5.5982,-2.4181; 0.000000 1.450909 0.000000 1.371703 2.464411 0.000000 2.177964 1.098438 3.368008 0.000000 2.422830 1.428948 2.780415 2.107450 0.000000 2.435124 2.858951 1.440497 3.825091 2.393078 0.000000 3.428376 3.943035 2.219185 4.904204 3.364873 1.085356 0.000000 2.765658 2.444272 2.398522 3.311384 1.370000 1.355109 2.112589 0.000000 3.852418 3.387843 3.414255 4.152240 2.074136 2.147805 2.476813 1.089006 0.000000 1.089082 2.192305 2.131297 2.544665 3.413350 3.423459 4.334791 3.853943 4.940431 0.000000 3.715360 2.426705 4.179684 2.681338 1.417215 3.659256 4.507834 2.401552 2.533177 4.605984 0.000000 4.564800 3.359177 4.891212 3.764756 2.418442 4.246869 4.951362 3.024344 2.891391 5.459253 1.364130 0.000000 4.618580 3.773751 4.727912 4.491070 3.124173 4.160903 4.722530 3.326463 3.321140 5.464972 2.777327 1.762758 0.000000 6.007677 4.729454 6.348876 4.944035 3.765378 5.608852 6.222016 4.322293 3.934133 6.879818 2.465527 1.493305 2.764701 0.000000 6.590106 5.295812 6.910851 5.381831 4.221699 6.079591 6.647373 4.734020 4.207565 7.483466 2.883572 2.383939 3.861859 1.208298 0.000000 6.800645 5.556230 7.160976 5.804180 4.764292 6.493112 7.078069 5.303181 4.959061 7.609068 3.561719 2.354451 2.876137 1.341971 2.255678 0.000000 8.179472 6.897320 8.538135 7.056488 6.060426 7.803805 8.336227 6.572655 6.109046 8.987734 4.773542 3.674273 4.254251 2.346039 2.658425 1.428116 0.000000 8.578536 7.346454 8.794540 7.572988 6.339515 7.904179 8.319895 6.665629 6.038633 9.464649 5.086638 4.015114 4.619675 2.641200 2.645176 2.087301 1.100465 0.000000 8.437197 7.072161 8.925203 7.061667 6.306544 8.261146 8.873738 6.977649 6.566669 9.194605 4.931828 4.052720 4.938009 2.660962 2.664922 2.086398 1.100027 1.785580 0.000000 8.760165 7.520726 9.123635 7.717801 6.787254 8.448182 8.967392 7.288611 6.874925 9.523079 5.571319 4.377742 4.594925 3.235138 3.724438 2.025555 1.096164 1.806685 1.805105 0.000000 4.495542 3.167444 5.132900 2.897888 2.457457 4.712439 5.566615 3.494369 3.561731 5.245073 1.494138 2.525339 4.169439 2.949575 2.841859 4.145163 5.074795 5.381927 4.915803 5.992362 0.000000 4.633537 3.522306 5.188073 3.166326 2.839609 4.761717 5.554963 3.667927 3.734836 5.353479 2.370123 3.551802 5.134162 3.984433 3.650187 5.250863 6.102632 6.285250 5.903429 7.073766 1.206660 0.000000 5.436453 4.013624 6.221426 3.579090 3.538567 5.892424 6.771816 4.665353 4.703990 6.068982 2.356377 2.874314 4.517347 2.804799 2.671252 3.754077 4.479569 4.958895 4.090350 5.354664 1.336459 2.257147 0.000000 6.579196 5.209608 7.387121 4.610948 4.766372 7.054592 7.903991 5.835986 5.802428 7.144709 3.668041 4.214623 5.901491 3.854801 3.341879 4.746625 5.133345 5.528834 4.488352 6.046803 2.346016 2.685812 1.429124 0.000000 7.140941 5.803762 7.791106 5.333200 5.117799 7.270371 8.013949 5.998105 5.772174 7.810111 3.967295 4.413503 6.157194 3.825763 3.001591 4.789698 4.992594 5.179127 4.348123 5.993388 2.684231 2.843488 2.073960 1.100910 0.000000 6.450902 5.183484 7.322454 4.431060 4.909862 7.118024 7.996809 6.006104 6.093251 6.916584 4.063812 4.877490 6.543489 4.762193 4.279409 5.726950 6.206411 6.591777 5.583811 7.114698 2.615941 2.543779 2.091061 1.099291 1.794495 0.000000 7.272835 5.866614 8.164257 5.228230 5.545721 7.899203 8.778481 6.680009 6.667985 7.767912 4.383090 4.714558 6.293130 4.185536 3.774099 4.805728 5.016402 5.546350 4.214772 5.817195 3.234088 3.736832 2.030371 1.096332 1.802741 1.805413 0.000000 3.280520 2.750947 3.562067 3.589909 2.791515 3.539568 4.287120 3.146806 3.695250 3.946256 3.121064 2.822614 1.810847 4.164568 5.196757 4.400210 5.820185 6.317677 6.348822 6.120625 4.498596 5.334863 4.978733 6.403436 6.888662 6.805951 6.819524 0.000000 2.926798 2.098412 3.839402 2.473071 2.826060 4.236908 5.212189 3.777151 4.516890 3.277686 3.073584 3.238371 3.046567 4.487554 5.404412 4.816442 6.182784 6.858060 6.432493 6.537114 4.029258 4.855315 4.309936 5.645622 6.364131 5.886399 5.964897 1.747168 0.000000 3.299650 3.366003 3.203001 4.344499 3.531551 3.338738 3.883137 3.465230 4.093016 3.864941 4.216693 4.013069 2.787511 5.373039 6.375252 5.592265 6.991985 7.406602 7.606250 7.233748 5.619246 6.306914 6.244231 7.657661 8.117032 7.987859 8.130398 1.362902 2.699108 0.000000 3.068097 3.430202 3.140550 4.317056 3.992880 3.722280 4.327462 4.062460 4.859960 3.333043 4.821357 4.810053 3.744624 6.204862 7.193680 6.436165 7.846155 8.337346 8.385583 8.069798 6.106056 6.730622 6.713418 8.096463 8.660877 8.317662 8.544002 2.055638 2.721808 1.092849 0.000000 4.167849 4.446542 3.576409 5.509187 4.315579 3.387901 3.506425 3.773226 4.185292 4.807132 5.052674 4.748499 3.375044 6.021217 6.967114 6.229940 7.560212 7.800843 8.306074 7.781482 6.513284 7.108392 7.258054 8.658544 8.979608 9.023446 9.204236 2.594920 4.125684 1.465265 2.148644 0.000000 4.984717 5.053925 4.260187 6.116932 4.512967 3.574159 3.436768 3.730879 3.761817 5.800546 5.042564 4.550057 3.197212 5.628576 6.490082 5.834790 7.051642 7.110229 7.891531 7.299696 6.513063 7.097568 7.281834 8.641589 8.795073 9.106232 9.225399 3.200949 4.899231 2.546567 3.459218 1.412035 0.000000 4.648483 5.288831 3.894630 6.340241 5.362722 3.992968 3.925413 4.740251 5.245728 5.077525 6.279345 6.106047 4.774173 7.415405 8.341114 7.632396 8.962446 9.201198 9.708230 9.153089 7.693741 8.188612 8.496675 9.885027 10.240493 10.165561 10.453035 3.784096 5.077568 2.457718 2.562750 1.410066 2.416324 0.000000 5.102057 4.864201 4.550269 5.858421 4.113827 3.694349 3.698355 3.447098 3.270791 6.007719 4.366036 3.691962 2.381217 4.636211 5.492148 4.824925 6.004336 6.028115 6.858500 6.288229 5.822041 6.485971 6.511764 7.848715 7.942545 8.398983 8.405792 2.951913 4.654910 2.789237 3.848456 2.164085 1.089003 3.405572 0.000000 4.485498 5.277744 3.908178 6.254125 5.635687 4.381487 4.472824 5.198247 5.868104 4.681882 6.626255 6.565967 5.296240 7.935544 8.888742 8.148535 9.516979 9.854828 10.197086 9.690286 7.977438 8.462268 8.741634 10.123103 10.580404 10.330164 10.655263 3.990755 4.974607 2.637319 2.267695 2.161192 3.407126 1.093433 4.309243 0.000000 6.012246 6.247068 5.063970 7.328732 5.645333 4.290123 3.800800 4.650954 4.545124 6.808741 6.228576 5.764404 4.495385 6.741573 7.505215 6.951728 8.065585 7.985165 8.960328 8.297140 7.656694 8.135328 8.497341 9.815167 9.879059 10.270666 10.448004 4.585177 6.261386 3.808663 4.581458 2.440160 1.394327 2.783873 2.155287 3.877303 0.000000 5.739556 6.440993 4.764381 7.518165 6.347633 4.648690 4.252210 5.496812 5.835831 6.207168 7.268084 7.059230 5.727245 8.293168 9.154390 8.517718 9.780932 9.893625 10.595930 9.967249 8.684832 9.104543 9.560179 10.926944 11.186356 11.221778 11.547267 5.012182 6.403819 3.753428 3.952108 2.444851 2.794787 1.393631 3.883741 2.156804 2.415742 0.000000 6.788368 6.897803 5.830408 7.951308 6.107756 4.858725 4.279218 5.052334 4.710325 7.659378 6.538102 5.985915 4.836710 6.774011 7.437071 6.971698 7.951254 7.728244 8.886176 8.193746 7.911811 8.369212 8.740210 9.998624 9.945689 10.512352 10.643522 5.278616 6.976819 4.695568 5.556399 3.426344 2.154739 3.877123 2.476856 4.970554 1.093258 3.407938 0.000000 6.346447 7.203661 5.353804 8.255329 7.229928 5.409888 4.974601 6.386670 6.786431 6.677888 8.229868 8.089107 6.771754 9.354138 10.213531 9.583173 10.856688 10.983560 11.663953 11.027343 9.618168 9.988760 10.515446 11.876310 12.165100 12.119835 12.504316 5.928457 7.199997 4.612489 4.609666 3.430377 3.887752 2.156676 4.976717 2.480153 3.409297 1.092987 4.314938 0.000000 6.346385 6.862054 5.289324 7.960320 6.473194 4.781425 4.195334 5.461218 5.535661 6.992575 7.250545 6.918738 5.618885 8.004565 8.788480 8.225962 9.386751 9.353864 10.265697 9.590001 8.672485 9.083844 9.565212 10.899787 11.026221 11.273840 11.549922 5.343165 6.915326 4.287815 4.786010 2.828419 2.425645 2.418884 3.410476 3.408722 1.398872 1.398746 2.162600 2.164794 0.000000 7.310806 7.871137 6.177928 8.968842 7.430011 5.619400 4.895804 6.337034 6.326252 7.948939 8.204730 7.869980 6.606331 8.893637 9.623204 9.114603 10.213846 10.101511 11.122113 10.408983 9.601444 9.959656 10.525597 11.834077 11.903787 12.209125 12.510239 6.423636 8.000907 5.380190 5.853588 3.921249 3.415725 3.410781 4.311906 4.312527 2.166285 2.166319 2.494919 2.498825 1.092840 0.000000 2.330368 3.674786 1.349871 4.486321 4.129851 2.443557 2.749782 3.646461 4.577820 2.551334 5.526093 6.184939 5.830190 7.652948 8.241800 8.406751 9.797752 10.050216 10.224046 10.333183 6.462742 6.456421 7.543927 8.691163 9.112649 8.569847 9.461494 4.528885 4.834409 3.827035 3.508777 3.937835 4.766040 3.756518 5.309423 3.569071 5.324273 4.447866 6.179441 4.777018 5.189922 5.973252 0.000000 3.639907 4.862774 2.399853 5.737688 5.015441 2.832133 2.558454 4.184916 4.895339 3.965603 6.378644 6.931142 6.461166 8.349472 8.897435 9.103119 10.458615 10.588716 10.974065 10.992472 7.374617 7.308845 8.530750 9.672964 9.975405 9.592934 10.498304 5.381286 6.004631 4.514689 4.362272 4.148367 4.729999 3.710821 5.418800 3.732595 4.908461 3.941085 5.692553 4.129717 4.549857 5.136276 1.417598 0.000000 4.006556 5.119350 2.740086 5.931314 5.077398 2.826740 2.364477 4.128044 4.712296 4.441503 6.421143 7.072756 6.815259 8.423266 8.832040 9.294374 10.598781 10.642023 11.080462 11.217817 7.290843 7.068218 8.528931 9.576330 9.786427 9.451270 10.475719 5.934681 6.537898 5.231418 5.213872 4.849268 5.188242 4.586052 5.758937 4.749646 5.278694 4.692839 5.899999 4.930031 5.042988 5.523612 2.092892 1.103305 0.000000 4.046695 5.102527 2.755633 6.090069 5.089676 2.838878 2.359597 4.130380 4.706253 4.510590 6.354747 6.696938 6.004533 8.081154 8.699318 8.729770 10.067525 10.160229 10.676909 10.536061 7.505627 7.570993 8.622724 9.839344 10.097953 9.880917 10.633554 5.057260 5.977592 4.060804 4.067911 3.382835 3.850571 2.863651 4.648147 3.119594 3.879497 2.909259 4.690116 3.192137 3.448406 4.047790 2.094123 1.103124 1.803813 0.000000 4.344814 5.681321 3.269111 6.493778 5.995785 3.904293 3.648084 5.249520 5.988770 4.428345 7.377256 7.939785 7.403367 9.379377 9.954820 10.097683 11.470506 11.632625 11.985388 11.971119 8.346596 8.262390 9.479976 10.613615 10.962149 10.484290 11.421077 6.197456 6.728572 5.228390 4.899916 4.853370 5.553952 4.142767 6.335425 3.955535 5.635177 4.256194 6.461543 4.162826 5.041744 5.520479 2.016776 1.097224 1.791268 1.788363 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1957,-2.5829,.723;-.153,-2.0487,.7497;2.118,-2.1609,-.2005;-.9498,-2.736,1.0648;-.5149,-1.2916,-.4069;1.7063,-1.3223,-1.2969;2.3984,-.9874,-2.063;.4155,-.9119,-1.3381;.0305,-.2635,-2.1238;1.497,-3.2791,1.5043;-1.7657,-.6261,-.3747;-1.8367,.7168,-.1456;-.5218,1.6986,.4983;-3.101,1.4446,-.4644;-3.8705,1.0984,-1.3293;-3.2683,2.5307,.3059;-4.4288,3.3151,.0278;-4.4176,3.6672,-1.0148;-5.3423,2.7231,.186;-4.394,4.1622,.7226;-2.9543,-1.4971,-.622;-2.9247,-2.4266,-1.3908;-4.0116,-1.1441,.1153;-5.2571,-1.7435,-.2478;-5.5636,-1.3785,-1.2402;-5.1726,-2.8392,-.2739;-5.9821,-1.43,.5125;.48,.5335,1.4564;-.3544,-.7115,2.3543;1.8424,.57,1.4504;2.2946,-.113,2.1739;2.822,1.2526,.6011;2.4923,2.0722,-.5004;4.1856,.9749,.8291;1.4475,2.3129,-.6911;4.46,.3417,1.6772;3.4868,2.5807,-1.335;5.1793,1.4846,-.0046;3.2084,3.2128,-2.1825;6.2279,1.2475,.1922;4.8338,2.2888,-1.0956;5.6101,2.6943,-1.7492;3.3909,-2.5875,-.0591;4.3723,-2.2369,-1.0201;4.1127,-2.6154,-2.0234;4.5301,-1.146,-1.0639;5.3028,-2.7145,-.6883; 0.2779250 0.1205901 0.0995094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9386,2.9829,.2682;1.4778,1.7101,.7017;.3171,3.1271,-.9458;2.3732,1.7429,1.3342;1.5745,.7282,-.3269;.3657,2.0577,-1.9105;-.0838,2.1387,-2.8948;.9771,.9025,-1.5477;1.0477,.0424,-2.2134;.9493,3.8188,.9667;1.9691,-.5799,.0522;1.0461,-1.5799,.1622;-.6952,-1.344,.2328;1.4908,-3.0091,.2102;2.4767,-3.4226,-.3509;.6351,-3.7786,.8971;.9523,-5.1695,.9466;1.0066,-5.5909,-.0683;1.9218,-5.3274,1.4419;.1464,-5.6435,1.5192;3.432,-.7345,.314;4.2818,-.1936,-.3522;3.6811,-1.4808,1.3963;5.0438,-1.8515,1.6053;5.3731,-2.527,.801;5.6917,-.9637,1.6202;5.0749,-2.369,2.5714;-.904,.3317,.8771;.1943,.8477,2.136;-1.8344,1.2004,.3893;-1.9199,2.1047,.997;-2.6672,1.2393,-.8115;-2.627,.3089,-1.874;-3.5044,2.3664,-.962;-2.0055,-.579,-1.7907;-3.5442,3.1025,-.1555;-3.3802,.5105,-3.0301;-4.2586,2.5652,-2.1163;-3.3305,-.2231,-3.8387;-4.8954,3.449,-2.2036;-4.1958,1.6387,-3.1622;-4.7862,1.7892,-4.0692;-.2935,4.3043,-1.2017;-.8667,4.5459,-2.4747;-.1129,4.4888,-3.2781;-1.6901,3.8454,-2.6896;-1.2701,5.5659,-2.4368; 0.000000 1.448738 0.000000 1.371440 2.463691 0.000000 2.175384 1.096748 3.367861 0.000000 2.417063 1.425285 2.778332 2.103998 0.000000 2.435361 2.860332 1.441103 3.828528 2.395137 0.000000 3.429675 3.944337 2.221803 4.907019 3.366619 1.085140 0.000000 2.761677 2.441879 2.397246 3.310711 1.370291 1.356401 2.113894 0.000000 3.849260 3.385883 3.414124 4.151440 2.075306 2.149004 2.477756 1.089948 0.000000 1.089381 2.190031 2.129737 2.544028 3.408226 3.423522 4.336066 3.850657 4.938014 0.000000 3.715102 2.430450 4.179369 2.683651 1.417889 3.657850 4.504481 2.396094 2.523729 4.607009 0.000000 4.565338 3.361787 4.890358 3.765086 2.417781 4.241618 4.944745 3.015147 2.876674 5.459194 1.365353 0.000000 4.625260 3.777501 4.733417 4.489681 3.123891 4.158273 4.720761 3.318742 3.308124 5.467879 2.777638 1.758646 0.000000 6.017710 4.744744 6.353573 4.962199 3.776630 5.606797 6.214615 4.319191 3.922008 6.891005 2.480946 1.497559 2.748049 0.000000 6.616552 5.333811 6.922137 5.434335 4.247710 6.076293 6.629875 4.731512 4.185277 7.517042 2.915638 2.388496 3.836869 1.207333 0.000000 6.797440 5.556394 7.154450 5.805025 4.763533 6.482072 7.064701 5.292151 4.944202 7.604163 3.567250 2.354372 2.852695 1.340196 2.252931 0.000000 8.180611 6.903974 8.533406 7.067555 6.065611 7.793569 8.321088 6.564456 6.095792 8.988318 4.785286 3.675493 4.225848 2.345122 2.656945 1.427502 0.000000 8.580693 7.356591 8.789185 7.590723 6.349817 7.893384 8.302134 6.659902 6.028015 9.466628 5.104075 4.017794 4.585068 2.641528 2.634884 2.086805 1.100319 0.000000 8.450222 7.090248 8.930629 7.085526 6.318203 8.258345 8.864163 6.974438 6.554412 9.210055 4.947027 4.055654 4.917112 2.660316 2.674085 2.086001 1.100114 1.785422 0.000000 8.752566 7.517702 9.112033 7.716941 6.785669 8.433211 8.949816 7.276419 6.861003 9.512343 5.578052 4.377604 4.565999 3.234282 3.722867 2.025760 1.096255 1.806328 1.804924 0.000000 4.476413 3.153574 5.118796 2.880854 2.449585 4.706039 5.559947 3.488858 3.560366 5.227080 1.494078 2.535716 4.172690 2.992057 2.929182 4.174739 5.120357 5.441752 4.964621 6.028667 0.000000 4.653146 3.549199 5.205616 3.199449 2.860052 4.778305 5.564475 3.681244 3.738911 5.379965 2.379319 3.557554 5.141628 4.004152 3.699317 5.264171 6.126416 6.319710 5.928337 7.092605 1.207783 0.000000 5.358966 3.939340 6.167255 3.479421 3.505234 5.869208 6.759393 4.653907 4.720694 5.977692 2.355647 2.911337 4.530362 2.922278 2.876437 3.847979 4.610353 5.117705 4.230116 5.462319 1.338034 2.252795 0.000000 6.481715 5.120336 7.323763 4.486133 4.735462 7.037596 7.903565 5.836474 5.842838 7.023219 3.671920 4.258865 5.922629 3.988718 3.589606 4.863308 5.308834 5.751767 4.675002 6.194411 2.348039 2.676075 1.427652 0.000000 7.092814 5.756387 7.783587 5.245532 5.128160 7.310664 8.075059 6.050035 5.864976 7.737366 3.992386 4.475249 6.208590 3.956446 3.243210 4.901469 5.152479 5.404567 4.490519 6.127510 2.686681 2.822379 2.076518 1.100728 0.000000 6.324242 5.074415 7.225402 4.291838 4.858542 7.068339 7.960404 5.978808 6.105431 6.766836 4.057551 4.907871 6.546927 4.880492 4.502002 5.832300 6.372211 6.797961 5.769429 7.256778 2.620180 2.543908 2.088108 1.099200 1.793476 0.000000 7.145372 5.750922 8.075562 5.073154 5.499555 7.865061 8.764211 6.667937 6.702790 7.608155 4.380970 4.760001 6.309747 4.339352 4.049770 4.949898 5.242002 5.822312 4.468773 6.009895 3.235189 3.729464 2.027896 1.096392 1.802294 1.805575 0.000000 3.285616 2.757555 3.553699 3.597350 2.783836 3.516009 4.262116 3.121597 3.666599 3.950060 3.125142 2.822842 1.807390 4.164253 5.199153 4.388993 5.806329 6.294549 6.350573 6.100675 4.500515 5.355370 4.957614 6.377595 6.897860 6.762720 6.775796 0.000000 2.932870 2.109094 3.835122 2.488357 2.825748 4.227014 5.201259 3.766360 4.504887 3.280921 3.087140 3.242709 3.035955 4.501667 5.443288 4.809549 6.180317 6.853844 6.449727 6.520653 4.038045 4.897277 4.257596 5.575479 6.323895 5.811152 5.861498 1.748545 0.000000 3.298717 3.365722 3.181776 4.346375 3.515119 3.296165 3.838034 3.427141 4.052302 3.865009 4.213024 4.009854 2.792172 5.367398 6.364294 5.580850 6.975037 7.375788 7.604540 7.213782 5.611028 6.316681 6.214732 7.622487 8.124696 7.927201 8.077082 1.363120 2.700099 0.000000 3.077949 3.433339 3.134366 4.321556 3.982269 3.698709 4.303386 4.039059 4.833921 3.342378 4.819196 4.803247 3.738707 6.197086 7.190110 6.414916 7.820888 8.301960 8.378173 8.036001 6.096769 6.750121 6.662339 8.032181 8.641758 8.230497 8.451027 2.046990 2.710540 1.092929 0.000000 4.148173 4.437602 3.533787 5.501179 4.299712 3.328082 3.438459 3.733141 4.147042 4.784806 5.054753 4.762828 3.413620 6.031747 6.957278 6.245243 7.567283 7.791071 8.322151 7.792364 6.508595 7.110001 7.250745 8.651778 9.023920 8.979829 9.187073 2.604531 4.126551 1.461814 2.139610 0.000000 4.944956 5.044525 4.179882 6.111558 4.496878 3.466411 3.295158 3.667255 3.699948 5.760076 5.062099 4.604979 3.301956 5.684225 6.503174 5.918457 7.126041 7.160459 7.965905 7.391683 6.525893 7.092270 7.327355 8.695688 8.899462 9.112121 9.287179 3.246154 4.932509 2.558393 3.459396 1.412832 0.000000 4.651190 5.293505 3.896471 6.340951 5.374183 3.996578 3.935438 4.750765 5.261936 5.066026 6.298285 6.127344 4.804834 7.431189 8.346131 7.638852 8.960701 9.190567 9.716851 9.145652 7.704321 8.218869 8.484889 9.871867 10.288996 10.115625 10.416916 3.779445 5.058047 2.444306 2.533147 1.412066 2.415457 0.000000 5.059001 4.856459 4.454582 5.859086 4.082568 3.548087 3.506810 3.339130 3.144254 5.972783 4.381053 3.758687 2.529160 4.704614 5.499823 4.943085 6.108501 6.095784 6.958499 6.421441 5.832605 6.461230 6.580797 7.927450 8.059464 8.427868 8.506628 3.026446 4.721541 2.819172 3.870519 2.168613 1.087066 3.407145 0.000000 4.504339 5.281499 3.941364 6.251675 5.645111 4.411234 4.517369 5.217300 5.889326 4.686535 6.633221 6.564836 5.295218 7.926998 8.880593 8.119333 9.479392 9.812907 10.173137 9.639393 7.975563 8.494033 8.695927 10.069595 10.588883 10.246425 10.566981 3.964116 4.930603 2.615038 2.227580 2.161244 3.405617 1.092666 4.312172 0.000000 5.970207 6.242267 4.986061 7.325836 5.648335 4.204660 3.679051 4.619258 4.526830 6.757480 6.269364 5.844057 4.614678 6.827503 7.546507 7.066956 8.176013 8.077368 9.065964 8.426430 7.690163 8.146983 8.568555 9.901036 10.026193 10.300429 10.543074 4.629189 6.291165 3.815464 4.570724 2.441691 1.394459 2.781457 2.147811 3.874068 0.000000 5.733336 6.448203 4.756317 7.520877 6.371944 4.656637 4.268086 5.522746 5.876275 6.180494 7.306086 7.107335 5.787824 8.339224 9.183351 8.559971 9.816370 9.921692 10.637332 10.000232 8.714329 9.146670 9.578494 10.949590 11.278818 11.199299 11.551402 5.020213 6.392176 3.744065 3.921028 2.448166 2.794934 1.393132 3.881868 2.154955 2.414209 0.000000 6.735746 6.890063 5.735654 7.947139 6.107135 4.752054 4.124311 5.007162 4.677686 7.599040 6.584304 6.083047 4.977854 6.884909 7.491656 7.127134 8.106122 7.863891 9.029212 8.377189 7.952227 8.372843 8.840259 10.120239 10.128613 10.571183 10.786348 5.332387 7.019096 4.705401 5.549118 3.426775 2.153637 3.874364 2.465149 4.966979 1.092919 3.406241 0.000000 6.353181 7.216871 5.371773 8.261983 7.265306 5.449908 5.034503 6.434415 6.850222 6.659458 8.273005 8.135667 6.822845 9.397786 10.246857 9.614502 10.881071 11.005160 11.695721 11.043211 9.653265 10.045777 10.527045 11.890843 12.254930 12.090557 12.492244 5.927860 7.176581 4.598860 4.572155 3.433069 3.887697 2.156046 4.974641 2.478005 3.407874 1.092782 4.313515 0.000000 6.319556 6.864805 5.243484 7.961234 6.493439 4.748689 4.150905 5.468836 5.562629 6.947867 7.298045 6.992105 5.716437 8.081729 8.834137 8.316439 9.472987 9.428975 10.351367 9.685110 8.712035 9.117229 9.620672 10.967336 11.163569 11.287528 11.613865 5.372175 6.925993 4.287419 4.764045 2.832388 2.426736 2.418343 3.405455 3.406973 1.398415 1.398649 2.161627 2.164584 0.000000 7.280869 7.874397 6.130987 8.969757 7.455820 5.592350 4.859387 6.352975 6.366291 7.897798 8.260345 7.954373 6.712764 8.985510 9.681817 9.222546 10.320498 10.199547 11.225718 10.526456 9.649876 9.998832 10.595279 11.919936 12.064862 12.236648 12.594806 6.454566 8.012215 5.379434 5.829372 3.924996 3.416482 3.410363 4.304967 4.310919 2.166041 2.166600 2.494290 2.499418 1.092613 0.000000 2.329083 3.672953 1.350565 4.483662 4.128361 2.446308 2.756920 3.647787 4.581093 2.545997 5.526920 6.186990 5.841460 7.659218 8.252384 8.402366 9.793876 10.044400 10.230661 10.322543 6.447199 6.471950 7.484271 8.617472 9.098816 8.458039 9.358873 4.525005 4.829645 3.813084 3.509628 3.896211 4.675460 3.757961 5.208072 3.620098 5.221434 4.425204 6.055928 4.786735 5.116328 5.893408 0.000000 3.636672 4.860903 2.398274 5.732534 5.014730 2.833437 2.565916 4.187256 4.900484 3.958501 6.379701 6.938148 6.484721 8.357358 8.898573 9.106117 10.459607 10.585608 10.981733 10.990967 7.357867 7.312623 8.484574 9.618100 9.984561 9.494054 10.420218 5.384781 6.005040 4.509069 4.372851 4.116048 4.627267 3.741122 5.294271 3.825043 4.786512 3.944176 5.538424 4.184228 4.472991 5.050186 1.416875 0.000000 3.993714 5.107960 2.734750 5.915664 5.069508 2.830191 2.381365 4.128462 4.717171 4.426713 6.412316 7.071717 6.832891 8.423803 8.824092 9.292058 10.595616 10.637567 11.080538 11.213638 7.263144 7.056883 8.478289 9.520525 9.795823 9.349769 10.400002 5.930763 6.531814 5.218010 5.217898 4.813340 5.075831 4.622897 5.610458 4.842111 5.154020 4.715572 5.733189 5.010847 4.980651 5.454673 2.092476 1.103125 0.000000 4.049980 5.108465 2.754166 6.092809 5.094799 2.833594 2.352647 4.132606 4.710097 4.509499 6.363200 6.712207 6.038262 8.093945 8.697942 8.740470 10.073364 10.158117 10.689060 10.541611 7.498851 7.578932 8.597236 9.810552 10.133154 9.807825 10.585904 5.068086 5.985227 4.061610 4.083390 3.357653 3.748278 2.909223 4.525781 3.226604 3.754177 2.926527 4.534734 3.266134 3.372160 3.964467 2.091629 1.102233 1.802193 0.000000 4.343629 5.680574 3.269530 6.489228 5.995593 3.906481 3.655512 5.252396 5.994284 4.422883 7.379588 7.948752 7.429989 9.389407 9.958992 10.102670 11.473258 11.630473 11.995735 11.971087 8.328983 8.266854 9.426718 10.546228 10.959527 10.371241 11.327109 6.205897 6.731693 5.230979 4.918663 4.828354 5.458357 4.171780 6.222377 4.055084 5.510128 4.247068 6.302608 4.204611 4.950636 5.412106 2.017652 1.097550 1.790824 1.788986 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1695,-2.5701,.7102;-.1767,-2.0355,.7358;2.1005,-2.1372,-.199;-.9749,-2.7221,1.0429;-.5303,-1.27,-.4134;1.6997,-1.2817,-1.2872;2.3944,-.9404,-2.0477;.4065,-.8747,-1.3319;.025,-.2189,-2.1144;1.4692,-3.2656,1.4933;-1.7837,-.6073,-.3978;-1.8573,.7351,-.1594;-.5575,1.7157,.5051;-3.1095,1.4877,-.4883;-3.849,1.1925,-1.3959;-3.2762,2.5558,.3038;-4.4182,3.3653,.0235;-4.3807,3.7441,-1.0089;-5.3438,2.784,.148;-4.3852,4.1938,.7406;-2.958,-1.4961,-.6494;-2.9443,-2.3939,-1.4572;-3.9881,-1.223,.1597;-5.2186,-1.8802,-.1438;-5.605,-1.5191,-1.1091;-5.0769,-2.969,-.1952;-5.9121,-1.6184,.664;.4589,.5527,1.4437;-.3749,-.6901,2.3479;1.8216,.5827,1.4283;2.2622,-.0897,2.1687;2.8209,1.233,.5824;2.5508,2.0016,-.5718;4.1741,.9756,.8933;1.5225,2.2333,-.8375;4.4051,.3763,1.7773;3.5878,2.4742,-1.3754;5.2094,1.4506,.0913;3.3527,3.0652,-2.2642;6.2466,1.2326,.3575;4.9209,2.1996,-1.0541;5.7291,2.5757,-1.6859;3.3706,-2.5719,-.0512;4.3533,-2.237,-1.0154;4.0869,-2.6154,-2.0168;4.5213,-1.1487,-1.0638;5.2798,-2.7242,-.6856; 0.2775254 0.1200392 0.0993287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9159,3.002,.2447;1.4739,1.7457,.6986;.3143,3.1241,-.9824;2.3576,1.8,1.3455;1.5947,.7519,-.3135;.4045,2.0496,-1.9383;-.0197,2.1163,-2.9354;1.0232,.9071,-1.5499;1.12,.0416,-2.2053;.8946,3.8431,.937;1.9794,-.5489,.0926;1.0534,-1.5504,.178;-.6859,-1.3093,.2163;1.4948,-2.9848,.1971;2.4119,-3.4131,-.461;.7132,-3.7468,.9723;1.0277,-5.1389,.9974;.9808,-5.5664,-.0155;2.0406,-5.2989,1.396;.2811,-5.6081,1.6488;3.4284,-.6958,.4204;4.2897,-.0083,-.0759;3.649,-1.6285,1.3548;5.009,-2.0062,1.5585;5.3906,-2.5232,.6645;5.6337,-1.1244,1.7596;5.0121,-2.6865,2.4185;-.9058,.3596,.8741;.1841,.8742,2.1393;-1.8502,1.2187,.3973;-1.9575,2.1087,1.0229;-2.6818,1.2605,-.8032;-2.5929,.3752,-1.9004;-3.5662,2.356,-.9192;-1.9179,-.4762,-1.8528;-3.637,3.064,-.0898;-3.3523,.584,-3.051;-4.3297,2.5594,-2.0665;-3.2616,-.1134,-3.8875;-5.0061,3.4158,-2.1239;-4.2242,1.6737,-3.1437;-4.8187,1.8294,-4.0471;-.3088,4.2865,-1.2647;-.879,4.4854,-2.5455;-.1174,4.4391,-3.3426;-1.6758,3.7525,-2.7527;-1.3165,5.492,-2.5313; 0.000000 1.447582 0.000000 1.372138 2.463841 0.000000 2.176021 1.096567 3.368678 0.000000 2.415638 1.423607 2.777519 2.105442 0.000000 2.436025 2.861706 1.440992 3.828944 2.396026 0.000000 3.431202 3.946426 2.222957 4.906964 3.367873 1.085627 0.000000 2.760563 2.441726 2.395836 3.310775 1.370878 1.356181 2.114179 0.000000 3.848101 3.385512 3.412709 4.151111 2.075731 2.148354 2.477185 1.089925 0.000000 1.089586 2.188946 2.130198 2.545950 3.407294 3.424054 4.337431 3.849852 4.937209 0.000000 3.709848 2.426550 4.173688 2.688895 1.415970 3.654805 4.502099 2.394136 2.523402 4.602149 0.000000 4.554909 3.363346 4.872760 3.780091 2.415574 4.226101 4.928439 3.004229 2.866858 5.448936 1.366670 0.000000 4.599333 3.772323 4.700291 4.495076 3.119342 4.136894 4.702377 3.309480 3.309122 5.437342 2.774378 1.756249 0.000000 6.014915 4.757104 6.332805 4.995768 3.772765 5.576279 6.174822 4.291999 3.882200 6.894085 2.485858 1.500966 2.750058 0.000000 6.624878 5.370090 6.885286 5.517478 4.246936 6.004460 6.527607 4.666657 4.079994 7.543813 2.949069 2.392429 3.805349 1.207360 0.000000 6.790892 5.551686 7.154679 5.797424 4.761128 6.493492 7.084021 5.302419 4.961291 7.592140 3.550152 2.360265 2.910315 1.338779 2.247548 0.000000 8.176386 6.905558 8.526831 7.073772 6.061487 7.789898 8.318838 6.560694 6.091299 8.983219 4.774168 3.681011 4.267570 2.344942 2.649856 1.427447 0.000000 8.572561 7.363420 8.769522 7.616508 6.355014 7.876135 8.279576 6.652953 6.021995 9.457973 5.117018 4.021330 4.577570 2.640790 2.623589 2.087644 1.100405 0.000000 8.455434 7.101675 8.920990 7.106098 6.303389 8.233786 8.831263 6.944550 6.506725 9.224959 4.925912 4.063182 4.974110 2.662697 2.672557 2.085822 1.100222 1.785196 0.000000 8.746847 7.510253 9.120076 7.699554 6.784193 8.457147 8.987332 7.295842 6.890349 9.497774 5.558882 4.384592 4.633164 3.234473 3.716169 2.027014 1.096280 1.805904 1.804316 0.000000 4.474019 3.139818 5.124211 2.869020 2.448812 4.716470 5.573047 3.497992 3.573030 5.223872 1.492816 2.535687 4.164715 3.004700 3.032107 4.121322 5.083055 5.468353 4.905677 5.961933 0.000000 4.532835 3.406609 5.141759 3.003832 2.810167 4.774775 5.591195 3.698672 3.818832 5.233159 2.378644 3.593912 5.151106 4.092161 3.907293 5.278863 6.173816 6.468732 5.934210 7.099364 1.208657 0.000000 5.490245 4.067767 6.258601 3.663581 3.559390 5.907626 6.774125 4.664837 4.675375 6.139986 2.355006 2.851013 4.493196 2.796527 2.830645 3.640417 4.395711 4.950147 4.007541 5.221729 1.338514 2.254414 0.000000 6.600120 5.226260 7.403887 4.643549 4.771679 7.062548 7.904335 5.834012 5.786523 7.178437 3.667574 4.214365 5.892264 3.893690 3.578069 4.672001 5.097021 5.601629 4.436129 5.944318 2.347521 2.679620 1.426162 0.000000 7.122189 5.793514 7.769996 5.324659 5.107900 7.248863 7.984654 5.978573 5.749001 7.798565 3.982537 4.471508 6.212658 3.950792 3.306225 4.844605 5.097841 5.400866 4.411565 6.049188 2.692388 2.843345 2.076112 1.100912 0.000000 6.448185 5.164037 7.339273 4.410895 4.912374 7.147999 8.031578 6.027925 6.119897 6.914635 4.057564 4.864406 6.507891 4.799287 4.533122 5.631024 6.157329 6.673174 5.519836 6.983274 2.615450 2.533992 2.087351 1.099232 1.793034 0.000000 7.339047 5.926275 8.209631 5.322145 5.564518 7.914665 8.777765 6.676208 6.630931 7.860262 4.378994 4.688464 6.261962 4.170677 3.947174 4.657924 4.889704 5.519850 4.086511 5.613412 3.234637 3.730433 2.026981 1.096489 1.801786 1.805694 0.000000 3.270613 2.759510 3.546516 3.598150 2.795822 3.533076 4.287624 3.145818 3.699634 3.921746 3.124137 2.823210 1.807279 4.172029 5.198299 4.415052 5.829821 6.282320 6.400897 6.133634 4.483773 5.294351 4.992887 6.407036 6.928038 6.763924 6.832561 0.000000 2.941520 2.121043 3.850224 2.492298 2.832145 4.249375 5.228504 3.783527 4.521548 3.280989 3.072027 3.237394 3.036823 4.514619 5.486844 4.795317 6.178413 6.838027 6.488891 6.501485 3.993099 4.747809 4.345586 5.649285 6.389413 5.816946 6.005459 1.747358 0.000000 3.294640 3.379039 3.196723 4.352310 3.548305 3.350973 3.906864 3.484960 4.120801 3.835661 4.228836 4.018251 2.789150 5.375730 6.352600 5.617594 7.004400 7.363594 7.656007 7.260392 5.615058 6.279097 6.266084 7.667935 8.154827 7.959537 8.150189 1.362848 2.700247 0.000000 3.108126 3.465785 3.195868 4.338218 4.030569 3.788338 4.407253 4.116790 4.915821 3.339187 4.840236 4.813312 3.735040 6.208396 7.196106 6.435959 7.838354 8.283649 8.425923 8.059227 6.102145 6.687045 6.746065 8.108792 8.693507 8.283862 8.574160 2.046402 2.712342 1.093135 0.000000 4.132136 4.445292 3.532927 5.504905 4.334411 3.381742 3.516469 3.795979 4.231449 4.742206 5.079700 4.776520 3.409877 6.038819 6.921364 6.304847 7.612834 7.787291 8.376346 7.872001 6.531348 7.123209 7.285735 8.683200 9.035107 9.022371 9.227845 2.603725 4.125631 1.461038 2.139793 0.000000 4.879895 5.017169 4.104984 6.088835 4.494052 3.433572 3.274788 3.671805 3.740340 5.677982 5.072709 4.617688 3.309854 5.692015 6.439835 6.014448 7.205012 7.185241 8.033148 7.527073 6.541348 7.130636 7.319330 8.684747 8.872162 9.128074 9.266188 3.247241 4.927446 2.557851 3.457494 1.412581 0.000000 4.675624 5.328431 3.956259 6.366309 5.438307 4.110797 4.086614 4.853849 5.382467 5.055223 6.341615 6.148483 4.797958 7.442055 8.320456 7.689904 8.997283 9.179137 9.766966 9.209920 7.748035 8.247160 8.550195 9.934912 10.321712 10.194466 10.495372 3.778832 5.061093 2.443641 2.533915 1.412706 2.415256 0.000000 4.952573 4.790713 4.324651 5.804361 4.026951 3.432300 3.390664 3.264278 3.101855 5.860830 4.356508 3.755865 2.548198 4.705541 5.413860 5.059695 6.208184 6.139122 7.034419 6.590384 5.813657 6.473842 6.527405 7.871501 7.996299 8.396228 8.435262 3.026360 4.709414 2.817836 3.866874 2.168213 1.087565 3.407295 0.000000 4.565581 5.336689 4.051231 6.292303 5.724207 4.558412 4.698982 5.338676 6.019882 4.711253 6.680587 6.585090 5.284786 7.937615 8.870148 8.150996 9.498912 9.788446 10.216681 9.673624 8.019695 8.501217 8.785852 10.157633 10.643387 10.339640 10.684800 3.962656 4.936046 2.614401 2.229633 2.161949 3.405568 1.092799 4.312342 0.000000 5.909795 6.220994 4.916764 7.308274 5.656396 4.183190 3.669787 4.637089 4.583753 6.675409 6.292272 5.864444 4.622767 6.839680 7.477350 7.174309 8.265971 8.112845 9.136073 8.580906 7.724361 8.222002 8.562940 9.892827 9.994824 10.334805 10.515376 4.630566 6.287207 3.814437 4.567985 2.441230 1.394306 2.780316 2.148752 3.872989 0.000000 5.749339 6.479991 4.802197 7.545857 6.437374 4.763318 4.419059 5.625970 6.004885 6.161360 7.357258 7.134859 5.784171 8.353934 9.148692 8.627498 9.866845 9.921605 10.692224 10.088192 8.773249 9.211419 9.638682 11.009030 11.303785 11.290709 11.614812 5.020990 6.395587 3.743839 3.921115 2.449265 2.795515 1.393107 3.882983 2.154529 2.413881 0.000000 6.650793 6.849381 5.631017 7.913404 6.091517 4.681708 4.048249 4.986572 4.696041 7.496921 6.595430 6.100209 4.990633 6.895881 7.403914 7.253853 8.216882 7.920020 9.105976 8.567008 7.978323 8.459417 8.805353 10.081939 10.069163 10.584848 10.716346 5.333562 7.012183 4.703890 5.545329 3.425891 2.152816 3.873199 2.465224 4.965847 1.092899 3.406021 0.000000 6.391575 7.262645 5.449271 8.298942 7.344728 5.583487 5.216499 6.555615 6.994369 6.661051 8.332425 8.165691 6.816729 9.413640 10.218884 9.674642 10.923930 10.998564 11.746964 11.118338 9.722099 10.115841 10.604547 11.969176 12.293774 12.202471 12.579110 5.927999 7.181392 4.598206 4.572154 3.433921 3.888236 2.155862 4.975721 2.477050 3.407857 1.092744 4.313793 0.000000 6.298160 6.872901 5.231899 7.968044 6.536036 4.797810 4.232896 5.537465 5.666132 6.896394 7.341563 7.020034 5.719086 8.097518 8.781229 8.408354 9.546882 9.449712 10.415058 9.812735 8.768086 9.204707 9.650281 10.995674 11.160620 11.360012 11.630006 5.374161 6.926908 4.287396 4.763148 2.833292 2.427518 2.418038 3.406948 3.406490 1.398634 1.398569 2.161828 2.164790 0.000000 7.258123 7.881949 6.116842 8.976678 7.498852 5.637095 4.934434 6.419880 6.469692 7.844559 8.307101 7.984703 6.716309 9.002817 9.624220 9.321475 10.401228 10.226780 11.291161 10.666196 9.713368 10.104948 10.622581 11.946499 12.057066 12.316463 12.603188 6.456743 8.013199 5.379379 5.828287 3.925890 3.417168 3.410223 4.306426 4.310534 2.166474 2.166690 2.494907 2.500056 1.092602 0.000000 2.329912 3.672644 1.348726 4.483999 4.125767 2.442563 2.754012 3.643665 4.576608 2.548000 5.519033 6.164913 5.800776 7.632985 8.205611 8.401337 9.784804 10.015165 10.221487 10.331475 6.452119 6.403497 7.583738 8.709112 9.087150 8.587082 9.513140 4.511280 4.845027 3.814383 3.562940 3.873068 4.573755 3.802197 5.061456 3.735149 5.114832 4.448991 5.912467 4.853962 5.068299 5.841026 0.000000 3.634239 4.854490 2.391690 5.729515 5.004021 2.819360 2.550072 4.173017 4.884549 3.960543 6.361943 6.897957 6.422123 8.304280 8.806863 9.092769 10.431452 10.530825 10.944918 10.991633 7.361715 7.280600 8.549514 9.677423 9.936336 9.613463 10.525240 5.358798 6.009856 4.502735 4.421060 4.084793 4.499671 3.794769 5.116294 3.956917 4.646826 3.980768 5.350388 4.284291 4.410670 4.982969 1.416007 0.000000 4.000234 5.110549 2.736038 5.921932 5.069764 2.820263 2.360224 4.121927 4.707731 4.437792 6.409187 7.045499 6.784776 8.381156 8.738302 9.290679 10.577604 10.601224 11.042622 11.225801 7.286998 7.062104 8.547919 9.583498 9.740002 9.490018 10.501187 5.919809 6.546021 5.230672 5.279605 4.809111 4.972203 4.701680 5.442545 4.985792 5.040878 4.785904 5.559498 5.141157 4.955055 5.422944 2.092204 1.103328 0.000000 4.032997 5.085210 2.736644 6.072609 5.064572 2.808999 2.335192 4.102200 4.678343 4.497666 6.321289 6.645147 5.951258 8.009123 8.561943 8.707602 10.021486 10.069373 10.627849 10.527278 7.477217 7.542921 8.612778 9.820198 10.049595 9.877945 10.626791 5.025822 5.972928 4.046412 4.127618 3.320062 3.601896 2.980914 4.330183 3.378096 3.597045 2.989644 4.329881 3.405901 3.311939 3.905312 2.089953 1.102227 1.802117 0.000000 4.346271 5.679162 3.265753 6.493055 5.988527 3.893990 3.638719 5.240139 5.979092 4.431302 7.364808 7.908939 7.362403 9.338319 9.873571 10.087098 11.443928 11.571303 11.963967 11.968164 8.337576 8.228676 9.510971 10.628344 10.928859 10.511581 11.464617 6.173084 6.737220 5.207921 4.948747 4.770299 5.311173 4.182635 6.036669 4.152151 5.338771 4.230331 6.086330 4.253248 4.838336 5.289369 2.018102 1.097680 1.790097 1.789961 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1913,-2.5583,.7037;-.1626,-2.0472,.7398;2.1022,-2.1265,-.2272;-.9462,-2.7404,1.0683;-.5415,-1.2941,-.4073;1.6716,-1.299,-1.3254;2.3469,-.9672,-2.108;.3739,-.9059,-1.351;-.029,-.2667,-2.1366;1.5147,-3.2335,1.4954;-1.7914,-.6299,-.3675;-1.8528,.719,-.1565;-.5391,1.6971,.4775;-3.0936,1.4823,-.5178;-3.7615,1.2517,-1.4969;-3.3354,2.49,.3297;-4.4653,3.306,.0217;-4.3611,3.7527,-.9786;-5.3895,2.7094,.0416;-4.4962,4.0863,.7911;-2.9757,-1.5199,-.5513;-2.9331,-2.5533,-1.1768;-4.0582,-1.0702,.0947;-5.2904,-1.7182,-.2146;-5.5741,-1.5029,-1.2563;-5.2041,-2.806,-.0815;-6.0359,-1.3025,.4737;.4708,.5463,1.4378;-.3655,-.6851,2.353;1.833,.5885,1.4387;2.2693,-.0588,2.2039;2.8368,1.2304,.5931;2.5798,1.933,-.6051;4.1877,1.0225,.9503;1.553,2.1071,-.9184;4.4097,.4651,1.8636;3.6268,2.3984,-1.3997;5.2328,1.4944,.1592;3.4008,2.9355,-2.3243;6.2671,1.3186,.4647;4.9574,2.1843,-1.0257;5.7729,2.5546,-1.6515;3.3789,-2.5417,-.0979;4.3374,-2.1823,-1.0763;4.0721,-2.5776,-2.0716;4.4663,-1.0892,-1.1351;5.2844,-2.6355,-.7559; 0.2813728 0.1190545 0.0991133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9058,3.0276,.2426;1.4626,1.7822,.716;.3152,3.1325,-.9932;2.3378,1.8429,1.3725;1.5781,.7655,-.2701;.4147,2.0433,-1.9302;.0083,2.0959,-2.9355;1.0264,.9053,-1.5157;1.1294,.0301,-2.1573;.8816,3.8803,.9204;1.9525,-.5319,.1564;1.0142,-1.5284,.2201;-.7152,-1.2725,.2706;1.4151,-2.9778,.1668;2.0863,-3.4527,-.7155;.8693,-3.6871,1.1627;1.137,-5.0886,1.1459;.8,-5.5383,.1999;2.2157,-5.2764,1.2554;.5863,-5.5133,1.9933;3.3714,-.6707,.5671;4.1993,.1984,.4091;3.6218,-1.8463,1.1633;4.9929,-2.1792,1.3619;5.4798,-2.3693,.3926;5.5214,-1.3645,1.8765;5.0018,-3.0908,1.9713;-.9263,.4098,.9039;.1463,.9267,2.1774;-1.8543,1.2692,.3954;-1.9773,2.1636,1.0121;-2.6587,1.2985,-.8232;-2.4828,.4521,-1.9405;-3.6074,2.3392,-.9357;-1.755,-.3553,-1.8942;-3.7478,3.0157,-.0893;-3.2217,.6454,-3.1069;-4.3514,2.5258,-2.0985;-3.063,-.0201,-3.9591;-5.0796,3.3387,-2.1527;-4.1596,1.6795,-3.1954;-4.7383,1.8225,-4.111;-.3013,4.2917,-1.298;-.9341,4.444,-2.5559;-.2072,4.4031,-3.3851;-1.717,3.6842,-2.7122;-1.4002,5.4376,-2.543; 0.000000 1.444044 0.000000 1.373733 2.462061 0.000000 2.175090 1.095701 3.369149 0.000000 2.415001 1.421113 2.778694 2.106190 0.000000 2.435385 2.858157 1.440209 3.827091 2.396375 0.000000 3.431287 3.942971 2.222860 4.904013 3.367294 1.085563 0.000000 2.758723 2.437210 2.395759 3.307657 1.369482 1.356934 2.114213 0.000000 3.846368 3.381869 3.412201 4.147999 2.074539 2.148360 2.475836 1.090020 0.000000 1.089538 2.186622 2.131219 2.544804 3.406559 3.423239 4.337594 3.847921 4.935352 0.000000 3.711203 2.430678 4.174981 2.695717 1.416016 3.653824 4.499386 2.391401 2.519224 4.604110 0.000000 4.557348 3.377430 4.866745 3.800680 2.412465 4.211954 4.909678 2.989291 2.845094 5.455436 1.370175 0.000000 4.595625 3.777949 4.697190 4.498985 3.115293 4.137027 4.706198 3.311615 3.315774 5.433577 2.770935 1.748976 0.000000 6.027441 4.791822 6.315978 5.054099 3.772167 5.532601 6.111043 4.249671 3.811886 6.919965 2.504255 1.504768 2.730730 0.000000 6.656247 5.462803 6.824884 5.697865 4.271905 5.871607 6.327128 4.555776 3.888989 7.609195 3.051073 2.393263 3.684283 1.206006 0.000000 6.777560 5.519500 7.173736 5.725477 4.730790 6.527652 7.139931 5.318641 4.990759 7.571283 3.484420 2.359955 3.022681 1.338968 2.250250 0.000000 8.169624 6.891963 8.534563 7.038383 6.039013 7.800554 8.339551 6.559166 6.092016 8.975387 4.733695 3.680671 4.331208 2.343419 2.653734 1.426960 0.000000 8.566713 7.368577 8.765994 7.630343 6.368997 7.884621 8.290845 6.671902 6.055798 9.446502 5.137574 4.015721 4.527447 2.633609 2.615861 2.087773 1.100327 0.000000 8.467482 7.119126 8.909465 7.121276 6.263984 8.183519 8.762765 6.877938 6.402006 9.259427 4.877240 4.069747 5.058739 2.666392 2.688346 2.084990 1.100349 1.785200 0.000000 8.724355 7.458143 9.151148 7.587257 6.747553 8.516219 9.084397 7.328349 6.946396 9.459274 5.482272 4.382561 4.758743 3.232980 3.719448 2.026109 1.096308 1.806308 1.804365 0.000000 4.456651 3.111609 5.122467 2.834561 2.445234 4.727013 5.588589 3.510067 3.597234 5.199522 1.483684 2.532264 4.141315 3.051262 3.322061 3.964091 4.984556 5.517370 4.798147 5.765605 0.000000 4.345004 3.176753 5.065764 2.664095 2.766437 4.816559 5.687769 3.777746 4.004821 4.982428 2.375966 3.627932 5.131736 4.230642 4.365706 5.172374 6.154078 6.671505 5.884227 6.941683 1.210610 0.000000 5.655025 4.245940 6.354006 3.911792 3.612823 5.914797 6.737823 4.635107 4.556274 6.353052 2.351232 2.791104 4.464974 2.672663 2.910043 3.311347 4.085029 4.745789 3.708306 4.832256 1.341728 2.254538 0.000000 6.713325 5.345377 7.459434 4.819439 4.795351 7.044748 7.847962 5.790319 5.673864 7.335917 3.662143 4.190117 5.881791 3.855722 3.792808 4.395132 4.835165 5.496756 4.161311 5.561737 2.353042 2.681598 1.424826 0.000000 7.076059 5.785944 7.672300 5.345523 5.048639 7.107889 7.807108 5.847793 5.584329 7.776846 3.984187 4.547299 6.292487 4.116140 3.730530 4.856517 5.178936 5.655103 4.455297 6.032687 2.713139 2.869349 2.078356 1.101264 0.000000 6.577561 5.265182 7.454115 4.547155 4.969298 7.223779 8.094653 6.071533 6.124197 7.067525 4.048360 4.804673 6.440693 4.731523 4.783125 5.248408 5.798743 6.521000 5.159089 6.448379 2.611193 2.518724 2.085422 1.099017 1.792537 0.000000 7.563145 6.152067 8.335685 5.638863 5.622845 7.913492 8.712843 6.628097 6.463846 8.165596 4.374993 4.626933 6.235589 4.016646 3.981192 4.252844 4.428182 5.175266 3.612685 5.036417 3.238403 3.728777 2.026350 1.096572 1.800427 1.805321 0.000000 3.262964 2.761479 3.543134 3.595495 2.788689 3.535371 4.296179 3.148499 3.706928 3.913206 3.119732 2.826586 1.809935 4.183435 5.159152 4.480574 5.877772 6.233433 6.506005 6.209457 4.444185 5.153697 5.083530 6.476835 7.001585 6.757705 6.966742 0.000000 2.955341 2.144788 3.866143 2.507950 2.840109 4.265116 5.246647 3.796576 4.534340 3.293053 3.078027 3.257563 3.035611 4.571410 5.595685 4.779110 6.183047 6.792269 6.603880 6.457657 3.942814 4.481481 4.560371 5.813897 6.518830 5.850813 6.305457 1.743398 0.000000 3.276196 3.371641 3.179132 4.342522 3.532435 3.340049 3.904783 3.476104 4.117578 3.818184 4.218116 4.010688 2.788113 5.364534 6.249698 5.707159 7.066339 7.309307 7.755592 7.383216 5.576770 6.147537 6.346945 7.727216 8.187015 7.970627 8.276420 1.363230 2.700955 0.000000 3.106557 3.473610 3.196131 4.341967 4.029805 3.793757 4.419252 4.122490 4.924232 3.335969 4.841534 4.817328 3.734889 6.217417 7.144182 6.508154 7.893734 8.227515 8.543606 8.152839 6.069513 6.509595 6.888504 8.219828 8.748604 8.332151 8.788404 2.047448 2.719821 1.093266 0.000000 4.102647 4.425936 3.498090 5.484792 4.305907 3.350493 3.494309 3.770183 4.211714 4.715938 5.056960 4.750806 3.403486 5.988523 6.715669 6.422350 7.686340 7.729880 8.444478 8.053747 6.494056 7.054111 7.299381 8.684265 9.009197 9.016328 9.260598 2.602724 4.124342 1.460509 2.140338 0.000000 4.783507 4.938940 3.988816 6.012394 4.402248 3.305656 3.145997 3.563775 3.643268 5.590778 5.003707 4.562915 3.314809 5.603456 6.133926 6.164389 7.302663 7.158462 8.068810 7.776927 6.466898 7.087676 7.223796 8.585831 8.763936 9.051912 9.158295 3.242772 4.908667 2.553312 3.449987 1.412659 0.000000 4.715029 5.361332 4.002421 6.396866 5.459797 4.153754 4.139026 4.885170 5.409414 5.096241 6.351996 6.136233 4.781664 7.396688 8.124797 7.794864 9.056181 9.097767 9.833918 9.371601 7.747341 8.205817 8.613108 9.983002 10.320412 10.245040 10.585548 3.780898 5.077089 2.447472 2.545964 1.412700 2.415644 0.000000 4.805226 4.662162 4.154834 5.679324 3.873469 3.234562 3.194039 3.077135 2.921976 5.728388 4.240465 3.676298 2.570745 4.601573 5.073332 5.228008 6.325332 6.146265 7.064217 6.870141 5.695410 6.408211 6.362536 7.711244 7.850326 8.257277 8.251036 3.016895 4.672968 2.809149 3.852334 2.167634 1.088029 3.407393 0.000000 4.665408 5.414646 4.163912 6.367631 5.784581 4.654063 4.801533 5.411233 6.080913 4.816455 6.718512 6.589458 5.264491 7.914711 8.733182 8.234819 9.542887 9.692104 10.301926 9.791046 8.043793 8.446345 8.917323 10.270960 10.694762 10.438779 10.866942 3.967123 4.966444 2.621148 2.252497 2.161850 3.405752 1.092615 4.311903 0.000000 5.824956 6.152232 4.812763 7.239260 5.576738 4.069625 3.544860 4.543766 4.495835 6.597028 6.229507 5.808376 4.622562 6.733787 7.119526 7.330452 8.364382 8.083729 9.146681 8.856730 7.661530 8.223884 8.442555 9.768728 9.851395 10.262310 10.362092 4.627187 6.272647 3.811163 4.562774 2.440985 1.394134 2.780573 2.150150 3.873093 0.000000 5.776777 6.502168 4.833926 7.567071 6.449944 4.793412 4.460096 5.646879 6.022619 6.191395 7.360263 7.113589 5.767361 8.286996 8.893811 8.745970 9.931217 9.841257 10.735478 10.283553 8.772991 9.209744 9.660635 11.019479 11.261464 11.331740 11.644453 5.022357 6.408622 3.746280 3.929831 2.449102 2.795887 1.393048 3.883840 2.154392 2.414358 0.000000 6.534132 6.751851 5.490715 7.814501 5.980528 4.524234 3.867586 4.852875 4.563548 7.388065 6.508066 6.030382 4.997163 6.769406 6.987110 7.425848 8.330165 7.916525 9.093131 8.883950 7.893820 8.477631 8.617555 9.893120 9.870966 10.466827 10.470980 5.329171 6.989545 4.699544 5.537158 3.425791 2.152777 3.873457 2.467260 4.965952 1.092900 3.406408 0.000000 6.454446 7.311215 5.521847 8.347659 7.381846 5.649321 5.295681 6.603887 7.035565 6.728608 8.352476 8.151929 6.795882 9.351975 9.976920 9.784850 10.979384 10.904393 11.792218 11.298201 9.741274 10.125326 10.658116 12.010671 12.270325 12.277486 12.648380 5.930596 7.202648 4.602027 4.584911 3.433788 3.888539 2.155841 4.976506 2.477090 3.408245 1.092674 4.314065 0.000000 6.268609 6.849776 5.194644 7.944105 6.504956 4.759941 4.196704 5.505972 5.636674 6.870022 7.313146 6.980318 5.708881 8.004482 8.455802 8.548851 9.628504 9.392672 10.432551 10.058927 8.740469 9.222613 9.590631 10.928279 11.053689 11.345117 11.549116 5.373160 6.926352 4.286799 4.764378 2.832825 2.427494 2.417884 3.408180 3.406277 1.398902 1.398614 2.162053 2.164806 0.000000 7.229243 7.858347 6.080630 8.952134 7.467745 5.599785 4.897611 6.388184 6.438926 7.818768 8.277690 7.942216 6.705441 8.899799 9.269964 9.466390 10.484165 10.170451 11.293821 10.928295 9.688545 10.146371 10.543730 11.860144 11.927383 12.299119 12.490190 6.455761 8.012864 5.378809 5.829695 3.925398 3.417032 3.410050 4.307806 4.310347 2.166563 2.166664 2.494934 2.500034 1.092579 0.000000 2.329871 3.669491 1.347765 4.482538 4.125896 2.442818 2.756579 3.643905 4.576703 2.547517 5.519181 6.156967 5.795854 7.611597 8.124938 8.431233 9.799534 10.004257 10.217764 10.380632 6.449194 6.318555 7.689168 8.773627 8.980406 8.716291 9.659848 4.506426 4.858124 3.796640 3.560014 3.839510 4.462487 3.856651 4.905431 3.868719 5.009584 4.490255 5.770623 4.946827 5.030893 5.804872 0.000000 3.636340 4.851302 2.392178 5.736187 5.006797 2.823817 2.558503 4.177134 4.888701 3.962249 6.359897 6.868164 6.380868 8.247089 8.652586 9.121105 10.433757 10.499909 10.905644 11.052344 7.379059 7.291638 8.611434 9.713205 9.810859 9.749805 10.606820 5.314613 5.995203 4.431259 4.361016 3.983775 4.325733 3.768512 4.913772 4.005067 4.468313 3.945417 5.140945 4.309220 4.295926 4.874635 1.416332 0.000000 4.036187 5.145550 2.758282 5.972158 5.111074 2.841105 2.360475 4.153467 4.734635 4.471724 6.446721 7.047829 6.770130 8.350134 8.608112 9.343015 10.603251 10.615938 11.004396 11.308909 7.359981 7.175807 8.625781 9.638589 9.616550 9.683301 10.582243 5.904164 6.568969 5.179413 5.242454 4.712918 4.782797 4.671269 5.221210 5.032171 4.825432 4.727991 5.296197 5.137344 4.803688 5.264691 2.092211 1.103500 0.000000 4.005104 5.047810 2.718221 6.042906 5.033960 2.801408 2.355670 4.084167 4.665004 4.470686 6.282443 6.574894 5.871109 7.904463 8.329873 8.720070 9.999628 9.993525 10.559358 10.584939 7.457237 7.542887 8.608644 9.798010 9.903433 9.946843 10.629134 4.942011 5.914709 3.938076 4.031145 3.185415 3.410042 2.922150 4.121716 3.383897 3.413859 2.942593 4.133841 3.426369 3.196695 3.814577 2.091190 1.102043 1.802476 0.000000 4.345695 5.672649 3.264575 6.498148 5.988776 3.897475 3.647607 5.242704 5.982353 4.430240 7.359467 7.873325 7.308308 9.278329 9.722768 10.106564 11.438815 11.525415 11.928620 12.018578 8.351749 8.216925 9.592301 10.683461 10.812005 10.663442 11.580100 6.114309 6.709824 5.120154 4.867294 4.655523 5.137124 4.129849 5.839948 4.171025 5.157636 4.169631 5.878522 4.253966 4.707803 5.164354 2.017608 1.097557 1.789575 1.789795 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2274,-2.5696,.6446;-.1311,-2.0834,.7018;2.1245,-2.1023,-.285;-.903,-2.7918,1.0229;-.5309,-1.2932,-.4096;1.6701,-1.2541,-1.3566;2.329,-.8993,-2.1429;.3668,-.8763,-1.356;-.0528,-.2237,-2.1217;1.5672,-3.2627,1.4136;-1.7862,-.6414,-.3419;-1.8446,.7092,-.1182;-.5469,1.6687,.5558;-3.0484,1.5134,-.5283;-3.4955,1.5221,-1.6483;-3.5064,2.2776,.4712;-4.6033,3.1311,.1478;-4.3429,3.8016,-.6849;-5.481,2.5362,-.1462;-4.8177,3.7075,1.0554;-2.9634,-1.536,-.4645;-2.8827,-2.7077,-.7579;-4.1161,-.9116,-.1784;-5.315,-1.6057,-.5116;-5.4211,-1.6728,-1.6057;-5.3091,-2.6197,-.0877;-6.1378,-1.0158,-.0903;.4802,.496,1.4754;-.3391,-.7544,2.3724;1.8423,.5454,1.452;2.2967,-.1049,2.2042;2.8251,1.2089,.5993;2.5441,1.8495,-.628;4.1808,1.0906,.9784;1.5121,1.9518,-.9572;4.4218,.584,1.916;3.5732,2.3424,-1.429;5.2078,1.5913,.1813;3.3294,2.8294,-2.3765;6.2463,1.4863,.5043;4.909,2.2188,-1.0324;5.7102,2.6112,-1.663;3.406,-2.5058,-.1788;4.3701,-2.0425,-1.1072;4.1539,-2.3965,-2.1297;4.4426,-.9428,-1.1038;5.3305,-2.4634,-.7831; 0.2847144 0.1187786 0.0997451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8915,3.0054,.2508;1.4585,1.7533,.7025;.2957,3.1306,-.9791;2.3391,1.8097,1.3507;1.5787,.7607,-.3101;.3879,2.0582,-1.9378;-.034,2.124,-2.9363;1.0096,.9172,-1.5489;1.1053,.051,-2.2039;.8603,3.8438,.9464;1.9674,-.5458,.0809;1.0377,-1.5431,.172;-.696,-1.3068,.2248;1.4606,-2.9897,.1716;2.2541,-3.45,-.6112;.7975,-3.7092,1.082;1.1002,-5.1031,1.1206;.9096,-5.5711,.1432;2.1575,-5.2605,1.3821;.4484,-5.5355,1.8888;3.4015,-.6916,.4367;4.2539,.1109,.1312;3.6276,-1.7811,1.1897;4.9903,-2.0971,1.4591;5.5051,-2.3927,.5318;5.5123,-1.2336,1.8956;4.9768,-2.9364,2.1648;-.9192,.3606,.8856;.1645,.8675,2.157;-1.8594,1.2208,.4024;-1.9791,2.1048,1.0344;-2.6658,1.2692,-.8125;-2.5533,.3949,-1.9154;-3.557,2.3606,-.9337;-1.8728,-.4529,-1.8677;-3.6439,3.0616,-.1002;-3.2942,.6109,-3.0771;-4.3025,2.5697,-2.0912;-3.1842,-.0787,-3.9177;-4.9852,3.4208,-2.1509;-4.1731,1.6943,-3.1746;-4.7529,1.8543,-4.0867;-.3314,4.2908,-1.2613;-.9089,4.476,-2.54;-.1458,4.4617,-3.3374;-1.6785,3.7168,-2.754;-1.3816,5.4667,-2.5218; 0.000000 1.446867 0.000000 1.372232 2.465120 0.000000 2.176056 1.094856 3.368670 0.000000 2.413594 1.423050 2.776662 2.106381 0.000000 2.437301 2.865427 1.441378 3.831881 2.398146 0.000000 3.433772 3.950494 2.225486 4.910103 3.369945 1.085986 0.000000 2.759202 2.443296 2.394407 3.312424 1.372290 1.356314 2.114272 0.000000 3.846960 3.386687 3.411619 4.153345 2.077057 2.148107 2.476225 1.090143 0.000000 1.089880 2.188045 2.129529 2.547114 3.405921 3.424918 4.339717 3.848866 4.936530 0.000000 3.714421 2.435332 4.175323 2.701588 1.418015 3.653881 4.498546 2.390441 2.513892 4.608972 0.000000 4.551526 3.365233 4.870194 3.784748 2.415093 4.224134 4.925229 3.002613 2.861910 5.445167 1.366522 0.000000 4.595168 3.772830 4.703527 4.493534 3.120098 4.144329 4.711852 3.316851 3.314646 5.428739 2.773728 1.750524 0.000000 6.022548 4.772606 6.335494 5.019596 3.783051 5.575109 6.167870 4.292745 3.874909 6.903412 2.497608 1.507118 2.735993 0.000000 6.653642 5.425160 6.875593 5.614278 4.275091 5.965136 6.458374 4.636869 4.014132 7.587307 2.999274 2.393514 3.740969 1.205895 0.000000 6.766486 5.515391 7.161166 5.736433 4.746388 6.523082 7.131950 5.326417 5.003099 7.554452 3.518266 2.361724 2.955826 1.336476 2.248452 0.000000 8.157672 6.878450 8.535175 7.026690 6.054761 7.819616 8.365186 6.586293 6.133302 8.951783 4.754214 3.684742 4.294251 2.344580 2.657722 1.426899 0.000000 8.577141 7.366151 8.795175 7.614260 6.383153 7.925256 8.341973 6.706096 6.095524 9.449170 5.135833 4.030094 4.557251 2.639666 2.622201 2.088140 1.100253 0.000000 8.438438 7.081186 8.913533 7.072568 6.281173 8.229039 8.830744 6.933461 6.494488 9.206525 4.894684 4.066590 5.011327 2.666004 2.694510 2.084728 1.100497 1.785620 0.000000 8.707755 7.453387 9.129493 7.603629 6.764186 8.503572 9.065404 7.332801 6.956299 9.435431 5.520231 4.385592 4.686116 3.233298 3.722862 2.026817 1.096302 1.805786 1.803785 0.000000 4.472410 3.134205 5.124358 2.867162 2.447321 4.720329 5.577394 3.500336 3.577225 5.223708 1.484759 2.526415 4.148847 3.019761 3.165947 4.037717 5.022487 5.486816 4.828679 5.856001 0.000000 4.438320 3.292152 5.100832 2.835487 2.788138 4.797803 5.643435 3.741496 3.920428 5.110385 2.379460 3.616817 5.149774 4.173489 4.150886 5.238659 6.173367 6.593103 5.900084 7.032234 1.209897 0.000000 5.592697 4.175393 6.318953 3.818360 3.592760 5.917538 6.758765 4.651352 4.608128 6.273453 2.347692 2.792818 4.455244 2.682036 2.813313 3.426123 4.174708 4.779785 3.782089 4.969035 1.343571 2.256611 0.000000 6.655481 5.279290 7.437185 4.722642 4.789128 7.070186 7.898142 5.829281 5.755424 7.253501 3.666590 4.193631 5.872124 3.861822 3.688267 4.507818 4.927857 5.518360 4.247087 5.712820 2.354776 2.679666 1.424575 0.000000 7.106558 5.795902 7.741176 5.324842 5.105743 7.217653 7.944112 5.957698 5.728277 7.787108 4.016144 4.561625 6.302881 4.104167 3.604584 4.919019 5.205389 5.601018 4.489248 6.106456 2.706960 2.827275 2.081305 1.101071 0.000000 6.482732 5.174683 7.383853 4.430271 4.931005 7.196502 8.085868 6.063398 6.154419 6.951332 4.041304 4.805040 6.429574 4.740543 4.670341 5.386983 5.919507 6.562726 5.266336 6.644529 2.622478 2.550287 2.085705 1.099369 1.789851 0.000000 7.460405 6.042270 8.282728 5.490467 5.598216 7.926845 8.759916 6.661870 6.557263 8.024977 4.371931 4.629098 6.212815 4.042201 3.922057 4.385835 4.562094 5.250696 3.736591 5.228555 3.241419 3.734123 2.026261 1.096616 1.800378 1.805247 0.000000 3.267425 2.761598 3.553259 3.596146 2.798105 3.544345 4.301231 3.155498 3.706701 3.911818 3.130743 2.821904 1.807478 4.171094 5.179855 4.421479 5.829730 6.251484 6.427275 6.135179 4.469595 5.233808 5.035142 6.425826 6.998358 6.702628 6.875238 0.000000 2.955096 2.138793 3.869553 2.503291 2.845671 4.270263 5.249763 3.801377 4.535283 3.287502 3.091554 3.242509 3.033383 4.527664 5.538006 4.743695 6.131700 6.787164 6.490374 6.414850 3.983522 4.625988 4.465829 5.706481 6.464644 5.751650 6.134131 1.745729 0.000000 3.282507 3.373771 3.193771 4.344362 3.541220 3.350888 3.910892 3.482971 4.117135 3.817393 4.227155 4.010742 2.788231 5.366974 6.305932 5.641529 7.019093 7.339280 7.687882 7.292654 5.597868 6.219221 6.303873 7.684005 8.204266 7.911746 8.192811 1.362913 2.701800 0.000000 3.108866 3.471434 3.206396 4.339778 4.033898 3.799869 4.421601 4.125064 4.921183 3.330710 4.848655 4.811697 3.733784 6.207255 7.175192 6.443217 7.838611 8.249748 8.454614 8.062033 6.093285 6.606221 6.823438 8.149147 8.746008 8.246634 8.664615 2.046384 2.717747 1.093241 0.000000 4.098616 4.420331 3.501865 5.479050 4.304249 3.348751 3.488251 3.764888 4.200106 4.706941 5.055520 4.753293 3.404646 6.011059 6.820231 6.353556 7.650171 7.777251 8.409315 7.955956 6.497445 7.079138 7.274541 8.666420 9.054191 8.970920 9.217311 2.599907 4.121814 1.458902 2.140276 0.000000 4.834575 4.979314 4.059263 6.050178 4.447992 3.379087 3.221691 3.619593 3.686089 5.633576 5.030625 4.583522 3.305454 5.649993 6.292490 6.087409 7.265946 7.198836 8.065310 7.658402 6.494071 7.113920 7.251229 8.631550 8.871134 9.068042 9.189538 3.243041 4.918740 2.556496 3.457550 1.411847 0.000000 4.648361 5.310506 3.929179 6.347098 5.415188 4.081949 4.059371 4.828628 5.355833 5.024617 6.324197 6.129691 4.793497 7.417788 8.224094 7.737435 9.034211 9.166377 9.803063 9.292855 7.721064 8.197920 8.560420 9.932407 10.337425 10.157484 10.511128 3.777280 5.062709 2.442514 2.535441 1.414320 2.415596 0.000000 4.908042 4.750918 4.281798 5.763478 3.976450 3.379648 3.341265 3.207369 3.039135 5.818136 4.307323 3.717511 2.548040 4.658878 5.252842 5.141470 6.276374 6.162890 7.065213 6.732813 5.760703 6.469183 6.431643 7.802127 7.997071 8.325332 8.327362 3.025247 4.700222 2.820448 3.869816 2.169753 1.088231 3.409548 0.000000 4.549256 5.328293 4.037076 6.282382 5.710863 4.543060 4.685574 5.324673 6.003682 4.689859 6.673262 6.572287 5.280038 7.921339 8.800438 8.183379 9.521507 9.763032 10.252353 9.726849 8.000778 8.434214 8.831185 10.178035 10.670137 10.308577 10.743442 3.961182 4.940911 2.612515 2.230291 2.162628 3.405208 1.092527 4.314250 0.000000 5.858992 6.178915 4.861909 7.264743 5.605727 4.117162 3.597025 4.577307 4.520165 6.625694 6.244634 5.827664 4.618520 6.791602 7.304445 7.259723 8.341541 8.139996 9.169445 8.743227 7.673057 8.216895 8.475747 9.825645 9.973592 10.280250 10.414854 4.626709 6.278834 3.812772 4.567873 2.440619 1.394657 2.779352 2.148192 3.871708 0.000000 5.714153 6.454504 4.763939 7.518957 6.405729 4.720723 4.374160 5.589521 5.966637 6.124096 7.330451 7.110187 5.779086 8.321030 9.023038 8.689292 9.918485 9.921225 10.728791 10.203122 8.739432 9.175887 9.621823 10.988131 11.300129 11.255594 11.598897 5.018764 6.395170 3.742425 3.922173 2.450572 2.796427 1.392586 3.884515 2.154031 2.413590 0.000000 6.595300 6.801258 5.571758 7.863102 6.033608 4.609366 3.967190 4.918364 4.621001 7.443304 6.538025 6.057572 4.985939 6.838825 7.202304 7.350618 8.305736 7.963468 9.136326 8.757093 7.918802 8.470797 8.682371 9.990287 10.032694 10.524062 10.571826 5.328711 7.000744 4.701785 5.544643 3.424587 2.152098 3.872171 2.462163 4.964496 1.092836 3.405972 0.000000 6.362000 7.241802 5.417133 8.276557 7.317738 5.547273 5.178139 6.524358 6.960768 6.628828 8.309796 8.143173 6.811116 9.382740 10.098760 9.732845 10.972303 10.993886 11.784091 11.227487 9.692454 10.075926 10.601823 11.957792 12.289753 12.175099 12.580886 5.925971 7.183029 4.596645 4.573198 3.435188 3.889117 2.155277 4.977229 2.476570 3.407750 1.092718 4.314134 0.000000 6.253149 6.837467 5.182082 7.930982 6.493118 4.739763 4.168224 5.486978 5.612885 6.851146 7.302197 6.988054 5.714258 8.054481 8.622249 8.486665 9.615662 9.467182 10.450310 9.963155 8.724030 9.189687 9.590417 10.945943 11.140351 11.317489 11.561661 5.371408 6.922715 4.286255 4.764217 2.834145 2.428495 2.417718 3.407325 3.406125 1.398453 1.398873 2.161853 2.165262 0.000000 7.210887 7.844006 6.064220 8.936631 7.453049 5.575605 4.864604 6.365875 6.412135 7.797291 8.263872 7.950451 6.711179 8.955670 9.450512 9.406121 10.477602 10.251471 11.326143 10.833625 9.666270 10.097163 10.549344 11.886925 12.024667 12.275825 12.517886 6.453848 8.008595 5.378194 5.829403 3.926681 3.417945 3.409977 4.306055 4.310403 2.166357 2.167161 2.495182 2.501038 1.092541 0.000000 2.331115 3.674197 1.348773 4.484444 4.124955 2.441230 2.754895 3.641733 4.574785 2.548332 5.520746 6.161488 5.803042 7.633521 8.187028 8.412279 9.796397 10.038452 10.218131 10.348292 6.453085 6.358953 7.651752 8.747932 9.052545 8.639043 9.599335 4.516790 4.863107 3.811522 3.572649 3.844659 4.532454 3.773292 5.024667 3.719156 5.061376 4.406914 5.855562 4.817268 5.016165 5.785267 0.000000 3.632106 4.850968 2.387005 5.726795 4.996421 2.808914 2.540599 4.162655 4.873463 3.960383 6.352981 6.882887 6.413322 8.288784 8.749056 9.112011 10.449705 10.557045 10.935504 11.031128 7.358275 7.269402 8.581467 9.695283 9.887023 9.669770 10.569731 5.354569 6.019549 4.489689 4.420867 4.044131 4.444084 3.750707 5.067151 3.928581 4.573593 3.918208 5.274520 4.228614 4.335480 4.903303 1.415200 0.000000 4.008986 5.121620 2.743874 5.931850 5.082956 2.832060 2.374538 4.134868 4.722780 4.443589 6.420724 7.055140 6.802093 8.391511 8.705568 9.337325 10.626057 10.671768 11.049924 11.296465 7.306440 7.093577 8.585236 9.612709 9.689468 9.583019 10.547367 5.937297 6.572923 5.237002 5.294225 4.787301 4.935337 4.672169 5.412665 4.967607 4.980916 4.734057 5.493988 5.090298 4.889269 5.346556 2.091399 1.103824 0.000000 4.017406 5.064020 2.718785 6.052037 5.031997 2.772584 2.296696 4.063954 4.635772 4.489419 6.284830 6.603509 5.922476 7.961804 8.451026 8.717329 10.026230 10.067661 10.602579 10.568054 7.444545 7.518044 8.598524 9.799220 9.986287 9.891014 10.618485 5.008763 5.969358 4.028101 4.128075 3.276490 3.536057 2.946487 4.267355 3.366773 3.515928 2.939507 4.245823 3.374246 3.238950 3.833652 2.091045 1.102069 1.801238 0.000000 4.348821 5.679135 3.263618 6.497235 5.983475 3.884591 3.627916 5.230885 5.967888 4.437203 7.357988 7.889722 7.341328 9.318990 9.817136 10.096245 11.452002 11.583857 11.951537 11.993762 8.340006 8.214785 9.560243 10.661134 10.886713 10.579811 11.532785 6.156045 6.740517 5.177549 4.930130 4.710704 5.240623 4.111291 5.975940 4.094798 5.248408 4.136454 5.995787 4.160457 4.738190 5.183077 2.018555 1.097847 1.789516 1.790052 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2265,-2.5402,.7068;-.1351,-2.0517,.7378;2.1342,-2.1011,-.2239;-.9094,-2.7536,1.0639;-.5174,-1.2977,-.407;1.699,-1.2755,-1.3224;2.3712,-.9342,-2.1041;.3965,-.8985,-1.3496;-.0109,-.2586,-2.1326;1.5583,-3.2074,1.5022;-1.775,-.6431,-.3835;-1.8472,.703,-.1594;-.5567,1.6895,.493;-3.0836,1.4789,-.5345;-3.6423,1.3659,-1.5971;-3.4354,2.3553,.4113;-4.5707,3.1692,.1204;-4.4122,3.7439,-.8044;-5.4689,2.5461,-.0062;-4.6906,3.8426,.9771;-2.9491,-1.5378,-.543;-2.8795,-2.6664,-.9736;-4.0816,-.9712,-.0939;-5.2904,-1.6842,-.3385;-5.5046,-1.7152,-1.4181;-5.2195,-2.7141,.0394;-6.0818,-1.1349,.1855;.4626,.5475,1.4543;-.3667,-.6871,2.3683;1.8244,.6004,1.4513;2.2674,-.034,2.2237;2.8162,1.2358,.5905;2.5487,1.9179,-.6164;4.172,1.0478,.9467;1.5196,2.0767,-.9324;4.402,.5042,1.866;3.5891,2.3808,-1.4215;5.2095,1.5185,.1458;3.3537,2.9013,-2.3531;6.2464,1.3599,.4519;4.9231,2.188,-1.0486;5.7324,2.5571,-1.683;3.4159,-2.4999,-.0924;4.3682,-2.1118,-1.0648;4.1294,-2.5297,-2.0581;4.4532,-1.0155,-1.1379;5.3305,-2.522,-.7316; 0.2846125 0.1188687 0.0995922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8955,3.0018,.261;1.4558,1.7458,.7067;.2999,3.1358,-.9681;2.3328,1.7907,1.3596;1.5691,.7553,-.3066;.3884,2.0666,-1.9302;-.0307,2.1378,-2.9291;1.0014,.9198,-1.5442;1.0921,.055,-2.2015;.8706,3.8379,.9595;1.954,-.556,.0768;1.0172,-1.5484,.1624;-.7145,-1.3048,.2196;1.4229,-3.0008,.15;2.1286,-3.482,-.7005;.8495,-3.6921,1.1389;1.1421,-5.0879,1.1765;.8502,-5.5734,.2333;2.219,-5.2512,1.3338;.5672,-5.4977,2.0152;3.3843,-.7018,.4445;4.2236,.139,.2155;3.631,-1.8388,1.1176;4.995,-2.1151,1.4185;5.5639,-2.3014,.4943;5.4554,-1.2711,1.9522;4.9947,-3.0139,2.0468;-.9308,.3641,.8819;.1475,.8602,2.1598;-1.8675,1.2269,.3952;-1.9874,2.1123,1.0252;-2.6698,1.2713,-.8234;-2.5542,.3871,-1.9179;-3.5547,2.3658,-.9599;-1.8785,-.4639,-1.8565;-3.6442,3.0738,-.1325;-3.288,.5946,-3.0857;-4.2919,2.5677,-2.1239;-3.1764,-.1036,-3.9191;-4.9691,3.4223,-2.1961;-4.1604,1.6816,-3.1985;-4.7346,1.8356,-4.1152;-.3145,4.3043,-1.2461;-.9054,4.5023,-2.5168;-.1521,4.4842,-3.3237;-1.6869,3.7542,-2.7262;-1.3672,5.4978,-2.4876; 0.000000 1.445654 0.000000 1.372409 2.464404 0.000000 2.176997 1.094298 3.370511 0.000000 2.412989 1.421552 2.777689 2.105108 0.000000 2.435755 2.862780 1.441021 3.831376 2.397885 0.000000 3.432349 3.947467 2.225024 4.909119 3.368743 1.085607 0.000000 2.757608 2.440370 2.394711 3.311051 1.371524 1.356448 2.113455 0.000000 3.845217 3.383606 3.411751 4.151302 2.075720 2.148338 2.475489 1.090009 0.000000 1.089821 2.187007 2.129465 2.547322 3.404905 3.423516 4.338699 3.847203 4.934697 0.000000 3.716414 2.437885 4.178201 2.701097 1.419334 3.654764 4.497902 2.390217 2.511359 4.610731 0.000000 4.552822 3.367534 4.871787 3.783337 2.414823 4.224071 4.923790 3.000812 2.857370 5.446890 1.367429 0.000000 4.597872 3.775404 4.707309 4.490904 3.120205 4.147849 4.715254 3.317282 3.312758 5.432086 2.775290 1.749678 0.000000 6.026752 4.779325 6.337978 5.024979 3.786601 5.574651 6.164380 4.291809 3.870034 6.908594 2.502992 1.508120 2.729425 0.000000 6.669603 5.455528 6.871014 5.664534 4.292135 5.943684 6.419584 4.621481 3.979638 7.610417 3.032521 2.391384 3.697285 1.205367 0.000000 6.751354 5.488672 7.166745 5.684252 4.731450 6.541804 7.163207 5.337808 5.025738 7.532165 3.490499 2.361625 2.998387 1.335895 2.250319 0.000000 8.145029 6.857030 8.540385 6.983345 6.043564 7.836262 8.392996 6.596578 6.153284 8.932545 4.733617 3.684046 4.321365 2.342731 2.660009 1.426617 0.000000 8.575296 7.359447 8.808868 7.595841 6.392188 7.953844 8.380875 6.733788 6.137202 9.439264 5.139777 4.029088 4.546334 2.636805 2.623031 2.087901 1.100253 0.000000 8.426999 7.066434 8.906425 7.042928 6.260293 8.219238 8.822210 6.917172 6.474900 9.196205 4.867822 4.065414 5.041950 2.664474 2.697563 2.084361 1.100608 1.785656 0.000000 8.684791 7.414180 9.138330 7.527844 6.744936 8.533305 9.116184 7.351366 6.992042 9.399964 5.486478 4.385480 4.737844 3.231956 3.725134 2.026747 1.096294 1.805903 1.803831 0.000000 4.465880 3.127132 5.122158 2.855824 2.445835 4.720036 5.577336 3.501812 3.581654 5.214651 1.483946 2.529692 4.149012 3.036360 3.258366 3.981147 4.980094 5.495294 4.779732 5.779601 0.000000 4.390179 3.237930 5.077162 2.759025 2.774633 4.798791 5.655316 3.753470 3.956653 5.047565 2.377586 3.623624 5.144802 4.207910 4.282382 5.187905 6.143233 6.634032 5.858555 6.955566 1.209833 0.000000 5.625593 4.213049 6.339802 3.862268 3.606758 5.920773 6.752545 4.648619 4.587897 6.314188 2.353927 2.797939 4.469303 2.676259 2.874475 3.342470 4.093289 4.739386 3.699332 4.855940 1.344110 2.253084 0.000000 6.657902 5.285787 7.437214 4.727163 4.790786 7.065493 7.889629 5.825544 5.748606 7.256643 3.671309 4.209738 5.890040 3.892808 3.817692 4.444209 4.872555 5.526664 4.189126 5.603937 2.353809 2.668878 1.423908 0.000000 7.069036 5.770765 7.707882 5.285248 5.093401 7.193264 7.919910 5.945381 5.728592 7.741678 4.031349 4.620551 6.362920 4.213763 3.823911 4.957381 5.270956 5.743934 4.538113 6.123479 2.704018 2.798092 2.082961 1.101134 0.000000 6.473797 5.162386 7.384355 4.413221 4.930673 7.203321 8.095980 6.071483 6.168490 6.935935 4.035842 4.793506 6.408645 4.743543 4.795011 5.266632 5.811597 6.532370 5.166992 6.462405 2.624261 2.553779 2.085028 1.099574 1.788514 0.000000 7.495319 6.080651 8.303574 5.535510 5.610630 7.927509 8.749475 6.656956 6.534215 8.070702 4.378067 4.638816 6.233301 4.044208 3.997604 4.297320 4.461126 5.197713 3.635683 5.076710 3.241331 3.726720 2.025797 1.096632 1.800547 1.805120 0.000000 3.267782 2.763258 3.552430 3.593728 2.795555 3.542177 4.298877 3.150943 3.700658 3.913900 3.133206 2.823092 1.808496 4.171125 5.162966 4.437124 5.840165 6.232666 6.454251 6.155365 4.466272 5.202158 5.071290 6.445901 7.031076 6.678550 6.919443 0.000000 2.958304 2.146490 3.871172 2.506399 2.848711 4.271066 5.249917 3.801673 4.534490 3.290962 3.099670 3.247622 3.032293 4.535807 5.564220 4.717871 6.110282 6.752479 6.505596 6.373321 3.982337 4.573287 4.528259 5.735864 6.488969 5.723565 6.206120 1.744128 0.000000 3.286695 3.377929 3.193743 4.346357 3.539110 3.346895 3.905725 3.476547 4.107945 3.825317 4.228987 4.009750 2.787480 5.362927 6.272433 5.668521 7.038825 7.325063 7.716702 7.332987 5.594998 6.190100 6.336708 7.701340 8.227064 7.892376 8.234180 1.363396 2.703487 0.000000 3.112318 3.477208 3.202006 4.345053 4.032844 3.792257 4.412082 4.117892 4.911936 3.339236 4.853219 4.813749 3.734391 6.208044 7.156470 6.461521 7.852284 8.230924 8.485872 8.088067 6.091900 6.567017 6.869148 8.171846 8.762642 8.228092 8.721798 2.047687 2.722644 1.093221 0.000000 4.108802 4.425711 3.509509 5.482866 4.301388 3.348211 3.485712 3.757819 4.186917 4.722434 5.052647 4.745142 3.398124 5.995717 6.755246 6.393047 7.679117 7.768930 8.431917 8.022123 6.492530 7.062605 7.289712 8.674287 9.071607 8.954712 9.238217 2.599081 4.123839 1.459658 2.142538 0.000000 4.846125 4.981441 4.074760 6.049408 4.442284 3.388285 3.233630 3.614735 3.672383 5.649556 5.019224 4.563848 3.288717 5.618840 6.195200 6.129318 7.294702 7.193357 8.071401 7.735787 6.483254 7.109963 7.240528 8.624575 8.885389 9.048823 9.179901 3.236460 4.914345 2.554814 3.458235 1.411730 0.000000 4.658244 5.316614 3.930706 6.354004 5.410517 4.071708 4.043299 4.815619 5.336041 5.043286 6.321178 6.122286 4.788650 7.403293 8.158638 7.778155 9.065374 9.157358 9.829334 9.363512 7.715683 8.175661 8.580675 9.941440 10.346265 10.143411 10.539075 3.779399 5.070100 2.445362 2.541957 1.414071 2.415337 0.000000 4.918332 4.750844 4.300305 5.758657 3.971764 3.398252 3.366604 3.210353 3.035248 5.830396 4.293573 3.692893 2.524330 4.621838 5.148033 5.180324 6.301139 6.157913 7.063032 6.805198 5.748782 6.472420 6.410163 7.790870 8.018228 8.303270 8.305341 3.013747 4.689250 2.815884 3.866909 2.168938 1.088348 3.408892 0.000000 4.557318 5.336415 4.032104 6.292651 5.708268 4.528576 4.664191 5.311707 5.985466 4.707473 6.675256 6.571139 5.280067 7.915560 8.753614 8.221109 9.551673 9.752267 10.287524 9.788674 7.999233 8.404533 8.867023 10.196369 10.680542 10.296929 10.790676 3.966609 4.952975 2.616461 2.238293 2.162351 3.404967 1.092632 4.313343 0.000000 5.873357 6.181489 4.880006 7.265307 5.598281 4.125287 3.607791 4.569581 4.500891 6.646566 6.229302 5.803232 4.599516 6.751993 7.186617 7.303553 8.371540 8.135391 9.166960 8.831643 7.659138 8.217610 8.453476 9.810123 9.977916 10.261979 10.390664 4.620742 6.276041 3.812347 4.571048 2.440880 1.394751 2.779744 2.148948 3.872232 0.000000 5.725866 6.459378 4.768972 7.524987 6.398375 4.711074 4.357939 5.574149 5.941981 6.145962 7.322048 7.096207 5.769415 8.296883 8.935769 8.732978 9.951322 9.913376 10.746336 10.285593 8.729868 9.158887 9.627907 10.987455 11.300430 11.241048 11.609868 5.018740 6.401120 3.744465 3.928766 2.450144 2.795931 1.392503 3.884160 2.154318 2.413715 0.000000 6.610344 6.802597 5.593405 7.861573 6.025597 4.623139 3.987414 4.913419 4.603831 7.464223 6.518700 6.027667 4.963128 6.790081 7.065148 7.393833 8.334142 7.960830 9.121518 8.850269 7.902001 8.480172 8.644059 9.965355 10.034988 10.504444 10.527486 5.320807 6.995038 4.700676 5.547073 3.424917 2.152391 3.872649 2.463451 4.965111 1.092923 3.406300 0.000000 6.372404 7.246745 5.417725 8.283871 7.309662 5.532745 5.155113 6.506480 6.933704 6.650783 8.301940 8.130549 6.803129 9.360457 10.014145 9.777144 11.006536 10.985827 11.805050 11.311562 9.682965 10.054896 10.612276 11.958721 12.285841 12.161663 12.597713 5.927428 7.191522 4.599345 4.580789 3.434799 3.888651 2.155192 4.976900 2.476904 3.407817 1.092746 4.314414 0.000000 6.266888 6.840814 5.194605 7.934148 6.484534 4.738053 4.163644 5.473755 5.588274 6.873934 7.288434 6.966818 5.698802 8.019416 8.512023 8.531634 9.647946 9.461400 10.454814 10.053608 8.710635 9.182972 9.577471 10.934070 11.138369 11.301002 11.548864 5.368063 6.924232 4.287048 4.769455 2.833977 2.428116 2.417921 3.407521 3.406605 1.398337 1.399061 2.162004 2.165388 0.000000 7.225591 7.847258 6.077866 8.940002 7.443750 5.574304 4.860563 6.352211 6.386145 7.821818 8.248052 7.926703 6.694303 8.916141 9.329542 9.452139 10.510562 10.246573 11.325525 10.930139 9.651198 10.093676 10.529293 11.869920 12.017508 12.259728 12.495830 6.450213 8.010149 5.379048 5.835054 3.926541 3.417687 3.410146 4.306569 4.310891 2.166230 2.167343 2.495337 2.501136 1.092569 0.000000 2.330664 3.673280 1.349090 4.485060 4.126270 2.443190 2.758042 3.643505 4.576849 2.546935 5.524336 6.165289 5.811184 7.637562 8.178754 8.425265 9.808328 10.055491 10.216755 10.367817 6.449822 6.330919 7.674051 8.746384 9.012169 8.637471 9.622143 4.520305 4.865744 3.817768 3.572426 3.863312 4.562035 3.786544 5.055114 3.720318 5.097749 4.427838 5.896119 4.831668 5.047932 5.819203 0.000000 3.634676 4.854291 2.391285 5.732772 5.004830 2.819659 2.554604 4.173248 4.885455 3.959860 6.363105 6.890957 6.422371 8.296379 8.732272 9.142874 10.478765 10.590769 10.941678 11.077339 7.365680 7.267070 8.602129 9.700037 9.859403 9.683155 10.589120 5.355069 6.020343 4.487021 4.407854 4.052239 4.473587 3.742631 5.103565 3.902143 4.612008 3.919938 5.323358 4.216988 4.360850 4.932477 1.415279 0.000000 4.018064 5.131081 2.751542 5.946617 5.096115 2.842299 2.382466 4.147537 4.735530 4.450781 6.434481 7.064875 6.810582 8.400792 8.691537 9.368583 10.656085 10.715035 11.049580 11.342832 7.321197 7.110089 8.603301 9.619322 9.658842 9.612612 10.561821 5.938769 6.579690 5.232832 5.282775 4.786828 4.953164 4.653244 5.442186 4.936378 5.001984 4.717106 5.527125 5.059910 4.892639 5.351772 2.091687 1.104004 0.000000 4.019729 5.068990 2.724043 6.058610 5.044761 2.790777 2.323161 4.081406 4.656396 4.486928 6.300053 6.616149 5.934347 7.973310 8.427546 8.764668 10.070571 10.109340 10.622484 10.637613 7.458300 7.527103 8.621824 9.811969 9.980746 9.907240 10.641014 5.008263 5.967698 4.020242 4.106003 3.278955 3.569770 2.921579 4.311071 3.319769 3.560269 2.925154 4.303932 3.341199 3.261478 3.859886 2.092054 1.101985 1.801607 0.000000 4.347991 5.678932 3.266031 6.498732 5.989185 3.894318 3.642891 5.240056 5.979438 4.432412 7.365791 7.896611 7.350520 9.325680 9.800528 10.125188 11.479493 11.614241 11.958487 12.038170 8.343211 8.202499 9.581479 10.662617 10.851673 10.586694 11.553468 6.156218 6.738003 5.176953 4.917988 4.725443 5.277604 4.114356 6.016752 4.075156 5.299791 4.155886 6.057805 4.167220 4.782346 5.234461 2.018436 1.097772 1.789641 1.788621 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2235,-2.5478,.6972;-.1358,-2.0567,.7262;2.1362,-2.105,-.2272;-.9148,-2.7537,1.0499;-.5136,-1.2926,-.4115;1.7048,-1.2726,-1.3215;2.3784,-.9288,-2.1004;.4037,-.89,-1.3482;-.0001,-.2433,-2.1273;1.5504,-3.2224,1.4883;-1.7718,-.6361,-.3913;-1.8395,.7098,-.1593;-.5515,1.6893,.5062;-3.0668,1.5009,-.5366;-3.5559,1.4755,-1.638;-3.491,2.2791,.463;-4.6233,3.0991,.1787;-4.4225,3.7581,-.6791;-5.4996,2.4765,-.0578;-4.8075,3.6895,1.0839;-2.9439,-1.5329,-.5464;-2.8621,-2.6859,-.9035;-4.0962,-.944,-.1831;-5.2876,-1.6933,-.3992;-5.4649,-1.8339,-1.4768;-5.2193,-2.681,.0791;-6.1028,-1.1074,.0421;.4668,.5384,1.4596;-.3646,-.6953,2.3699;1.8292,.5926,1.4547;2.2754,-.0463,2.2213;2.8154,1.2387,.5942;2.535,1.9328,-.6027;4.1747,1.0486,.9347;1.502,2.0939,-.905;4.4143,.4964,1.8466;3.5664,2.4076,-1.4127;5.2033,1.5295,.1286;3.3208,2.9385,-2.3359;6.2435,1.3678,.4219;4.9041,2.212,-1.0555;5.7066,2.59,-1.6933;3.4148,-2.5149,-.0961;4.3812,-2.1174,-1.0506;4.1524,-2.5184,-2.0534;4.4758,-1.0208,-1.1055;5.3368,-2.5383,-.7119; 0.2841770 0.1189058 0.0996203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8951,2.989,.282;1.4451,1.7265,.713;.3027,3.1405,-.9471;2.314,1.7508,1.376;1.5527,.7455,-.3055;.3861,2.0811,-1.9187;-.034,2.1638,-2.9161;.9896,.9257,-1.5422;1.0731,.0652,-2.206;.8758,3.8179,.9891;1.9343,-.5743,.0601;.9911,-1.5605,.1422;-.7398,-1.3171,.2029;1.3778,-3.0196,.1348;1.9645,-3.537,-.781;.9299,-3.6602,1.2164;1.2236,-5.0549,1.2796;.8145,-5.5796,.4034;2.3119,-5.2179,1.3068;.759,-5.4235,2.2016;3.3625,-.7217,.4272;4.1849,.1538,.2817;3.6361,-1.9081,.9975;4.9938,-2.1382,1.3579;5.6384,-2.1569,.4656;5.356,-1.3489,2.0329;5.016,-3.113,1.8597;-.9566,.3505,.8703;.1104,.8312,2.1604;-1.8884,1.2167,.3782;-2.01,2.1008,1.0095;-2.6805,1.2671,-.8471;-2.5659,.3809,-1.9401;-3.5549,2.3691,-.9906;-1.9018,-.4784,-1.8723;-3.6453,3.0775,-.1633;-3.2909,.5928,-3.1129;-4.2814,2.5769,-2.16;-3.1812,-.1086,-3.9439;-4.9494,3.4381,-2.2381;-4.1509,1.6884,-3.2332;-4.7182,1.8463,-4.1535;-.3017,4.3166,-1.214;-.8831,4.5369,-2.4854;-.1253,4.5189,-3.2882;-1.6728,3.8012,-2.7077;-1.3336,5.5371,-2.4466; 0.000000 1.443008 0.000000 1.372817 2.461859 0.000000 2.177932 1.093213 3.372491 0.000000 2.410604 1.418271 2.776726 2.101898 0.000000 2.434381 2.858899 1.439821 3.831577 2.397314 0.000000 3.430968 3.943289 2.223469 4.909755 3.368114 1.085400 0.000000 2.755706 2.436209 2.394003 3.309248 1.370759 1.356808 2.113800 0.000000 3.843256 3.379273 3.411121 4.148795 2.074791 2.149070 2.476710 1.089993 0.000000 1.089719 2.185031 2.129882 2.547761 3.402078 3.422195 4.337503 3.845195 4.932627 0.000000 3.718335 2.441123 4.180446 2.698460 1.421638 3.655651 4.497697 2.389558 2.507234 4.612441 0.000000 4.552673 3.366969 4.874409 3.773257 2.415242 4.227854 4.926919 3.003084 2.857213 5.445923 1.367158 0.000000 4.606685 3.781212 4.720101 4.484882 3.125401 4.161349 4.726854 3.326631 3.316629 5.440275 2.779049 1.748975 0.000000 6.029715 4.781628 6.346073 5.017340 3.794737 5.587259 6.178098 4.304461 3.884351 6.908897 2.508959 1.509436 2.717919 0.000000 6.697911 5.496014 6.883150 5.721522 4.328409 5.945492 6.407185 4.630929 3.975053 7.642842 3.079968 2.388747 3.634407 1.204432 0.000000 6.714597 5.434611 7.164019 5.587500 4.702536 6.564075 7.205944 5.351999 5.060810 7.481735 3.445098 2.359295 3.050416 1.334446 2.252781 0.000000 8.112211 6.808654 8.542327 6.893222 6.022099 7.864735 8.443713 6.617074 6.195811 8.884406 4.697733 3.682229 4.357258 2.340305 2.664417 1.426748 0.000000 8.569834 7.339793 8.838871 7.545173 6.407341 8.016384 8.467574 6.792282 6.224106 9.415944 5.140555 4.031433 4.541462 2.634990 2.626293 2.087698 1.100208 0.000000 8.391115 7.023426 8.887057 6.969071 6.223983 8.209046 8.821919 6.899963 6.464202 9.154738 4.822890 4.059230 5.074199 2.660602 2.702802 2.084349 1.100707 1.785809 0.000000 8.629829 7.335480 9.135919 7.387209 6.706133 8.569475 9.186289 7.374439 7.046415 9.321365 5.429799 4.383838 4.806662 3.230096 3.729358 2.027135 1.096272 1.805855 1.803962 0.000000 4.458495 3.122740 5.115393 2.848300 2.442270 4.713530 5.571294 3.496119 3.576909 5.206460 1.481884 2.531436 4.151289 3.050352 3.367481 3.895495 4.906960 5.485611 4.700376 5.659844 0.000000 4.342988 3.188425 5.049978 2.692268 2.761103 4.794513 5.662631 3.759355 3.985039 4.987650 2.375779 3.627509 5.140287 4.239317 4.436392 5.100497 6.074192 6.651784 5.780508 6.821235 1.209987 0.000000 5.657380 4.253350 6.354586 3.908743 3.616575 5.914392 6.735424 4.635121 4.552537 6.356545 2.356605 2.801462 4.486490 2.660741 2.934425 3.231257 3.975195 4.668450 3.578305 4.699533 1.344489 2.250522 0.000000 6.651655 5.286233 7.428562 4.722862 4.787846 7.054711 7.877344 5.816483 5.738341 7.250409 3.672900 4.222924 5.906090 3.917687 3.963381 4.341842 4.767359 5.497363 4.084134 5.425739 2.352419 2.658083 1.423459 0.000000 7.000929 5.720626 7.650347 5.210628 5.070638 7.157647 7.891780 5.928313 5.737367 7.658651 4.048346 4.696526 6.438566 4.359604 4.117766 4.999307 5.343313 5.915081 4.598142 6.123116 2.690942 2.735995 2.086683 1.100978 0.000000 6.463964 5.147336 7.387234 4.392417 4.931532 7.216646 8.116884 6.084488 6.189677 6.917922 4.024902 4.761534 6.364653 4.713844 4.920215 5.059572 5.601687 6.417143 4.976290 6.145208 2.635546 2.587693 2.083974 1.099904 1.785849 0.000000 7.530244 6.122576 8.318578 5.584860 5.618717 7.917711 8.726660 6.640442 6.494408 8.120084 4.379480 4.643213 6.252891 4.027437 4.057665 4.172418 4.299939 5.085015 3.471108 4.855627 3.241050 3.721860 2.024661 1.096598 1.801391 1.804887 0.000000 3.276671 2.772445 3.559896 3.593584 2.799140 3.546331 4.298371 3.152614 3.696588 3.923619 3.141523 2.824147 1.809240 4.165058 5.135380 4.445710 5.842925 6.206530 6.471536 6.168892 4.472183 5.178874 5.119558 6.468262 7.067174 6.639960 6.974682 0.000000 2.966461 2.162779 3.876350 2.513314 2.857998 4.275152 5.250414 3.806731 4.536408 3.298152 3.116583 3.251043 3.028194 4.531864 5.583064 4.662140 6.054919 6.684436 6.493627 6.288442 3.998922 4.537621 4.613669 5.771345 6.508442 5.682036 6.301701 1.741836 0.000000 3.301168 3.388834 3.202783 4.352148 3.539837 3.346042 3.897133 3.472094 4.095637 3.844458 4.233441 4.007544 2.787559 5.354765 6.227862 5.694729 7.059138 7.314151 7.740123 7.377476 5.597435 6.166388 6.377099 7.718771 8.248720 7.861428 8.283194 1.364101 2.705565 0.000000 3.123763 3.487983 3.202832 4.353648 4.032267 3.783706 4.395345 4.109768 4.897852 3.358104 4.859547 4.812928 3.734460 6.201644 7.126512 6.471069 7.857087 8.205716 8.504731 8.105795 6.096647 6.534376 6.924525 8.194094 8.770519 8.197933 8.790353 2.047571 2.726246 1.093133 0.000000 4.126076 4.434615 3.524044 5.488306 4.299439 3.348897 3.476895 3.750922 4.168982 4.746097 5.050774 4.738642 3.398085 5.984088 6.682769 6.447566 7.728731 7.788203 8.462768 8.117232 6.488165 7.046118 7.306369 8.680568 9.091236 8.928796 9.259970 2.600252 4.126016 1.459874 2.142817 0.000000 4.870159 4.993830 4.102469 6.057001 4.446086 3.406755 3.246894 3.618976 3.662325 5.677916 5.016530 4.556021 3.287908 5.605463 6.100643 6.205999 7.367186 7.242005 8.104434 7.867669 6.478066 7.110705 7.234190 8.623895 8.918422 9.029625 9.172261 3.238667 4.917248 2.555773 3.459382 1.411772 0.000000 4.669732 5.321263 3.934228 6.358285 5.403065 4.059092 4.018291 4.800051 5.310692 5.064548 6.316585 6.114840 4.789297 7.391593 8.086368 7.831757 9.116160 9.176959 9.862034 9.461762 7.707989 8.150569 8.599806 9.945398 10.349970 10.117796 10.565838 3.780039 5.072298 2.445133 2.541499 1.414061 2.415062 0.000000 4.948334 4.769403 4.337244 5.770084 3.985711 3.433340 3.399940 3.231185 3.042458 5.861785 4.296427 3.687530 2.521917 4.608877 5.049165 5.261396 6.375552 6.211236 7.093999 6.937659 5.749692 6.487489 6.399031 7.793453 8.070758 8.287591 8.289993 3.016958 4.693218 2.817464 3.868931 2.168880 1.088121 3.408545 0.000000 4.563025 5.339065 4.025530 6.296288 5.698912 4.508488 4.631843 5.292828 5.958992 4.724040 6.672149 6.565118 5.280975 7.905344 8.694973 8.260293 9.587755 9.754816 10.318089 9.861966 7.993194 8.370108 8.900636 10.205428 10.676201 10.268398 10.836591 3.966591 4.954853 2.615780 2.236890 2.162395 3.404942 1.092892 4.313303 0.000000 5.898215 6.192933 4.908633 7.273640 5.600384 4.142642 3.621362 4.571661 4.488251 6.677467 6.223545 5.793712 4.598898 6.737412 7.078921 7.392221 8.459976 8.204651 9.202622 8.991171 7.650241 8.222121 8.433960 9.802093 10.004857 10.247807 10.366391 4.623074 6.279526 3.813592 4.572611 2.441499 1.394929 2.780105 2.148468 3.872888 0.000000 5.738393 6.463024 4.775193 7.528981 6.389804 4.699969 4.333893 5.558007 5.914451 6.168772 7.313958 7.086419 5.769704 8.283282 8.848272 8.801063 10.019032 9.953261 10.781874 10.413269 8.717940 9.138494 9.631755 10.983448 11.300632 11.219269 11.617792 5.019328 6.403204 3.744169 3.928349 2.449931 2.795269 1.392308 3.883275 2.154555 2.413642 0.000000 6.638478 6.816000 5.628013 7.871262 6.031337 4.649972 4.015644 4.922754 4.598819 7.497419 6.512924 6.017688 4.961584 6.774556 6.945238 7.492944 8.435329 8.049671 9.156952 9.030069 7.893155 8.496166 8.609959 9.952848 10.070967 10.495013 10.483419 5.323182 6.998609 4.701953 5.548855 3.425429 2.152572 3.873063 2.462810 4.965830 1.092976 3.406509 0.000000 6.380506 7.247710 5.416629 8.286537 7.298138 5.514684 5.123006 6.486050 6.902776 6.670246 8.292618 8.120488 6.803825 9.347008 9.928642 9.843090 11.073101 11.023627 11.841467 11.437955 9.669300 10.028615 10.618933 11.953821 12.276656 12.139171 12.610231 5.927740 7.193357 4.598840 4.579921 3.434587 3.888031 2.154950 4.976057 2.476987 3.407683 1.092787 4.314607 0.000000 6.285754 6.847666 5.212442 7.940083 6.480109 4.739959 4.156434 5.465010 5.565962 6.901527 7.279860 6.956244 5.698769 8.004712 8.409298 8.615182 9.732641 9.523882 10.491756 10.209051 8.698164 9.175867 9.564050 10.924599 11.148905 11.284483 11.533554 5.369594 6.927109 4.287632 4.770196 2.834318 2.427767 2.418277 3.406715 3.407311 1.398060 1.399364 2.162054 2.165566 0.000000 7.244923 7.853978 6.096349 8.946383 7.439309 5.577110 4.855342 6.343956 6.364280 7.850294 8.238370 7.915555 6.694303 8.901018 9.220218 9.542481 10.604341 10.320891 11.364019 11.101296 9.637161 10.089714 10.508228 11.856436 12.025852 12.246300 12.470273 6.451818 8.013213 5.379650 5.835795 3.926880 3.417488 3.410399 4.305878 4.311486 2.166038 2.167636 2.495571 2.501294 1.092568 0.000000 2.330883 3.670679 1.349016 4.487079 4.125200 2.442755 2.757346 3.643289 4.576982 2.547371 5.526670 6.168574 5.825653 7.645891 8.185491 8.429292 9.816862 10.089447 10.202580 10.376029 6.442385 6.300529 7.690491 8.736210 8.944983 8.640063 9.639720 4.528046 4.868689 3.829026 3.573831 3.884908 4.598213 3.798157 5.097572 3.717347 5.138795 4.445119 5.943546 4.839556 5.079465 5.852213 0.000000 3.635422 4.852727 2.392124 5.735351 5.005953 2.821832 2.556886 4.175778 4.888821 3.960153 6.367206 6.898909 6.443338 8.311256 8.729316 9.175072 10.517438 10.656925 10.942786 11.129884 7.359361 7.249363 8.607592 9.688376 9.800238 9.694523 10.592386 5.365803 6.025110 4.498193 4.406716 4.075063 4.516814 3.751349 5.154262 3.892517 4.663364 3.936485 5.384118 4.219423 4.399086 4.972943 1.415232 0.000000 4.015936 5.125774 2.750203 5.947035 5.094174 2.842498 2.386026 4.147588 4.737390 4.448429 6.433789 7.069160 6.828184 8.414563 8.691998 9.396915 10.693122 10.793092 11.039000 11.391743 7.309729 7.097651 8.591921 9.597278 9.585278 9.632752 10.544132 5.946371 6.583371 5.239687 5.279156 4.802278 4.989706 4.654329 5.489395 4.922641 5.046374 4.724085 5.584085 5.053975 4.921423 5.383912 2.091415 1.104038 0.000000 4.023898 5.072196 2.727376 6.064268 5.050884 2.796477 2.325948 4.088409 4.663593 4.490188 6.310046 6.630673 5.961440 7.994280 8.413722 8.822939 10.135020 10.191393 10.646023 10.728938 7.459051 7.520178 8.631800 9.810609 9.950974 9.919713 10.649216 5.022139 5.974793 4.030877 4.101541 3.301314 3.617358 2.922612 4.366337 3.299714 3.616090 2.933169 4.369175 3.329946 3.298667 3.897006 2.091991 1.101959 1.801891 0.000000 4.348064 5.676818 3.266512 6.500339 5.989608 3.896208 3.645364 5.242227 5.982693 4.431889 7.369730 7.904642 7.372495 9.339880 9.797560 10.155415 11.515950 11.675599 11.960338 12.088099 8.335774 8.177967 9.591209 10.649933 10.783725 10.594114 11.562280 6.168110 6.742058 5.191632 4.920497 4.754577 5.325639 4.134138 6.069550 4.075206 5.359256 4.187454 6.126152 4.186098 4.834161 5.290708 2.018376 1.097759 1.790238 1.787971 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2145,-2.5495,.7099;-.1397,-2.0512,.7275;2.1358,-2.1142,-.21;-.9278,-2.7337,1.0566;-.5074,-1.2873,-.4095;1.7153,-1.2825,-1.3076;2.3963,-.9409,-2.0807;.4164,-.8919,-1.3418;.0206,-.2418,-2.1221;1.5318,-3.2249,1.504;-1.7659,-.6261,-.4054;-1.8305,.7189,-.1691;-.5498,1.7011,.5047;-3.0545,1.5227,-.5352;-3.4649,1.6135,-1.6639;-3.565,2.1629,.5185;-4.7097,2.9741,.2592;-4.483,3.7366,-.5007;-5.5444,2.356,-.1053;-4.9721,3.4462,1.2132;-2.9331,-1.5251,-.5654;-2.8406,-2.7004,-.8377;-4.1033,-.9126,-.3139;-5.2768,-1.703,-.4696;-5.4014,-2.0176,-1.5173;-5.2259,-2.6029,.1608;-6.1165,-1.0671,-.1644;.4702,.5521,1.4602;-.3638,-.6712,2.3776;1.8332,.6074,1.4511;2.2812,-.0302,2.2178;2.8173,1.2505,.5856;2.5342,1.9495,-.6078;4.1775,1.0538,.9185;1.5007,2.12,-.9024;4.4193,.4998,1.829;3.5633,2.4233,-1.4216;5.2037,1.5312,.1077;3.3149,2.9596,-2.341;6.2447,1.363,.3945;4.9017,2.2188,-1.0731;5.7027,2.5956,-1.7135;3.4108,-2.5323,-.0704;4.3854,-2.1496,-1.0225;4.1555,-2.5518,-2.0246;4.4932,-1.0545,-1.0808;5.3349,-2.5797,-.6781; 0.2843766 0.1186619 0.0995920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8822,2.978,.3035;1.4268,1.712,.7235;.2926,3.1415,-.9262;2.2873,1.7223,1.3965;1.5331,.7387,-.2999;.3735,2.0895,-1.9052;-.0481,2.1802,-2.9012;.972,.9287,-1.5362;1.0518,.072,-2.2054;.8641,3.8009,1.0176;1.9144,-.5862,.054;.9686,-1.568,.1363;-.7627,-1.3252,.1875;1.3451,-3.0308,.1413;1.8363,-3.5826,-.8095;1.002,-3.628,1.283;1.3052,-5.0198,1.373;.8132,-5.579,.5634;2.3915,-5.1815,1.2991;.935,-5.3504,2.3504;3.3449,-.7393,.4078;4.1583,.1512,.3086;3.6345,-1.954,.9059;4.9886,-2.1734,1.2873;5.6621,-2.0766,.4222;5.2993,-1.4454,2.0514;5.0311,-3.1928,1.6889;-.9852,.338,.8661;.0698,.8064,2.1682;-1.9116,1.2071,.3683;-2.0405,2.0873,1.0035;-2.6877,1.2657,-.8668;-2.5659,.3819,-1.9609;-3.5539,2.3733,-1.0178;-1.9081,-.4819,-1.8881;-3.6508,3.0795,-.1895;-3.2744,.6021,-3.1422;-4.264,2.5894,-2.1957;-3.1587,-.0977,-3.9737;-4.9257,3.4551,-2.2794;-4.1257,1.7036,-3.2702;-4.6806,1.868,-4.1969;-.3084,4.3213,-1.1832;-.8725,4.5613,-2.4591;-.1058,4.542,-3.253;-1.6684,3.8372,-2.697;-1.3116,5.5665,-2.4149; 0.000000 1.440795 0.000000 1.373507 2.459963 0.000000 2.178481 1.092436 3.374558 0.000000 2.408837 1.416355 2.775678 2.100957 0.000000 2.434463 2.856925 1.439310 3.833831 2.397110 0.000000 3.431135 3.941267 2.222861 4.912654 3.368220 1.085428 0.000000 2.755401 2.434456 2.393733 3.310592 1.370845 1.357120 2.114280 0.000000 3.842968 3.377674 3.410920 4.150076 2.075300 2.149533 2.477564 1.090035 0.000000 1.089667 2.183288 2.130685 2.547507 3.400100 3.422323 4.337798 3.844858 4.932311 0.000000 3.719072 2.442883 4.181692 2.696359 1.423372 3.656780 4.498624 2.389918 2.506411 4.612858 0.000000 4.549982 3.363544 4.874988 3.762090 2.414549 4.230771 4.930458 3.005191 2.860123 5.441815 1.365802 0.000000 4.608323 3.782251 4.722808 4.477825 3.125325 4.162951 4.726333 3.325720 3.312166 5.441702 2.780405 1.748947 0.000000 6.028873 4.779131 6.351774 5.005530 3.799937 5.599127 6.192977 4.316433 3.901406 6.904503 2.511589 1.510489 2.711852 0.000000 6.722456 5.527265 6.900024 5.762941 4.361809 5.959321 6.413765 4.650542 3.990054 7.668120 3.119332 2.388716 3.583959 1.204064 0.000000 6.679358 5.386017 7.156120 5.503695 4.675039 6.576447 7.235034 5.358436 5.085445 7.434954 3.405246 2.357870 3.101189 1.333314 2.253114 0.000000 8.080061 6.764091 8.539164 6.813237 6.000860 7.883900 8.481696 6.630143 6.228571 8.838837 4.665550 3.681978 4.396747 2.339715 2.666537 1.427212 0.000000 8.561302 7.318555 8.862130 7.495092 6.416959 8.068063 8.541111 6.839927 6.297422 9.391082 5.138162 4.036657 4.551922 2.637108 2.630048 2.088058 1.100147 0.000000 8.357503 6.984454 8.867355 6.905295 6.192175 8.198041 8.819831 6.883993 6.455722 9.115730 4.784896 4.053899 5.104485 2.657225 2.703869 2.084270 1.100702 1.786134 0.000000 8.576461 7.264034 9.124746 7.263746 6.667779 8.589381 9.233397 7.384756 7.083191 9.248145 5.378720 4.382878 4.874694 3.229316 3.731231 2.027420 1.096238 1.805675 1.804142 0.000000 4.460327 3.128524 5.114350 2.855768 2.442955 4.709695 5.566479 3.491691 3.570046 5.209606 1.481529 2.531287 4.154979 3.053083 3.441208 3.820961 4.838814 5.464132 4.630008 5.553715 0.000000 4.327125 3.173220 5.040851 2.674385 2.758112 4.794018 5.666917 3.762990 3.997087 4.967399 2.375622 3.627635 5.139080 4.250571 4.536843 5.019356 6.000966 6.640038 5.704459 6.695246 1.210137 0.000000 5.680087 4.283327 6.363104 3.945992 3.622256 5.906476 6.719201 4.621997 4.522755 6.388041 2.357004 2.801503 4.499628 2.642999 2.971231 3.142361 3.878460 4.606283 3.480898 4.572688 1.344441 2.250119 0.000000 6.660904 5.300982 7.429651 4.741855 4.789574 7.047212 7.865481 5.807575 5.721791 7.264758 3.672989 4.225128 5.916584 3.914513 4.039679 4.243667 4.655794 5.436582 3.974192 5.258851 2.351985 2.655348 1.423773 0.000000 6.957848 5.690561 7.607804 5.174010 5.049407 7.123410 7.859555 5.904615 5.725026 7.610609 4.049990 4.729676 6.472851 4.430141 4.292058 4.986428 5.343103 5.983230 4.594221 6.064789 2.675481 2.690278 2.088130 1.100636 0.000000 6.491023 5.170020 7.414397 4.419917 4.948119 7.239773 8.140594 6.101897 6.201987 6.947251 4.023160 4.736900 6.343230 4.668831 4.974410 4.880692 5.402707 6.279062 4.793778 5.863966 2.649523 2.624605 2.083888 1.100200 1.784510 0.000000 7.563919 6.162837 8.331635 5.636720 5.625728 7.906595 8.702738 6.623063 6.454451 8.168697 4.379678 4.642718 6.269800 4.000992 4.074369 4.072804 4.161702 4.975099 3.327853 4.676645 3.241064 3.721516 2.024435 1.096549 1.802429 1.804684 0.000000 3.282274 2.779560 3.564326 3.592625 2.803946 3.548757 4.297019 3.154486 3.695185 3.928659 3.149869 2.825450 1.810060 4.159948 5.112760 4.455637 5.848853 6.191758 6.485009 6.184574 4.485622 5.177026 5.157244 6.493947 7.086269 6.639398 7.024298 0.000000 2.975429 2.179164 3.882996 2.520313 2.870120 4.281479 5.253617 3.814650 4.542252 3.304848 3.132389 3.251822 3.026487 4.523152 5.590212 4.616985 6.008534 6.625832 6.480783 6.219960 4.026744 4.539095 4.681938 5.818064 6.529532 5.694960 6.390498 1.740074 0.000000 3.308472 3.395047 3.205660 4.353598 3.540069 3.342018 3.887065 3.466994 4.085855 3.854121 4.237132 4.006348 2.786599 5.349572 6.194803 5.718777 7.080328 7.315341 7.758712 7.418410 5.605467 6.161382 6.406357 7.738571 8.255166 7.865560 8.324989 1.364289 2.706720 0.000000 3.134591 3.498810 3.206012 4.360953 4.035907 3.779940 4.384672 4.107057 4.890920 3.372443 4.867324 4.813368 3.734155 6.196894 7.103882 6.480774 7.863907 8.192102 8.518580 8.123283 6.111271 6.531232 6.967646 8.224529 8.775392 8.212925 8.852021 2.047560 2.729605 1.093140 0.000000 4.128683 4.433668 3.522014 5.484658 4.291173 3.335876 3.455846 3.735698 4.147386 4.753274 5.045453 4.733331 3.395529 5.978272 6.631438 6.494893 7.775995 7.819934 8.488537 8.200375 6.483575 7.035008 7.312937 8.682889 9.085821 8.925170 9.273081 2.600314 4.126208 1.459790 2.142854 0.000000 4.874109 4.991679 4.105734 6.051612 4.437078 3.399856 3.233738 3.605031 3.639147 5.685607 5.006975 4.548929 3.283471 5.600152 6.035086 6.271523 7.434880 7.302217 8.133535 7.981362 6.465674 7.100585 7.219390 8.611037 8.911976 9.016612 9.154999 3.239183 4.916954 2.556191 3.460110 1.411786 0.000000 4.668088 5.317659 3.923590 6.353965 5.391223 4.036438 3.984396 4.779126 5.283872 5.069530 6.309536 6.108959 4.787761 7.385731 8.035632 7.878221 9.164296 9.209319 9.888958 9.547292 7.701610 8.134859 8.608150 9.947909 10.334971 10.118476 10.583560 3.780162 5.073194 2.445085 2.541246 1.414230 2.414860 0.000000 4.955789 4.770229 4.347071 5.766105 3.981683 3.437720 3.401808 3.226271 3.027961 5.871143 4.288831 3.681468 2.516199 4.604256 4.979841 5.331315 6.446104 6.276642 7.122604 7.053400 5.738580 6.482850 6.379188 7.778724 8.073971 8.270148 8.264206 3.018191 4.693087 2.818465 3.870350 2.169050 1.088114 3.408541 0.000000 4.560879 5.337224 4.012137 6.294340 5.688981 4.485400 4.598021 5.273534 5.934942 4.728847 6.668455 6.560835 5.280583 7.899674 8.653139 8.295049 9.622950 9.770578 10.342610 9.926919 7.992505 8.354965 8.922564 10.218277 10.662593 10.276281 10.874133 3.966751 4.956674 2.615672 2.236217 2.162460 3.404737 1.092796 4.313416 0.000000 5.898765 6.186848 4.907423 7.265464 5.586530 4.129156 3.599623 4.551750 4.458137 6.683078 6.208991 5.784561 4.594577 6.732009 7.005242 7.467551 8.541956 8.285311 9.234619 9.127970 7.630023 8.207114 8.405604 9.777582 9.987120 10.231104 10.330701 4.623462 6.278979 3.813978 4.573295 2.441742 1.394975 2.779951 2.148166 3.872644 0.000000 5.734194 6.455823 4.762305 7.521698 6.373858 4.673455 4.294090 5.532585 5.881827 6.171782 7.301992 7.078372 5.767457 8.277196 8.788094 8.859446 10.082258 10.005744 10.811928 10.523217 8.703729 9.118804 9.625498 10.973933 11.276288 11.215020 11.615737 5.019369 6.403523 3.744161 3.928249 2.450182 2.795059 1.392270 3.883048 2.154323 2.413420 0.000000 6.639573 6.809258 5.629515 7.861950 6.017417 4.641052 4.001832 4.904928 4.569944 7.503034 6.495961 6.007379 4.956137 6.769138 6.863492 7.576791 8.528773 8.148988 9.189808 9.183850 7.868052 8.481682 8.567633 9.917920 10.052238 10.471739 10.426822 5.323299 6.997392 4.702167 5.549526 3.425454 2.152382 3.872893 2.461988 4.965572 1.092961 3.406425 0.000000 6.374215 7.239493 5.400024 8.279012 7.281021 5.485119 5.079668 6.458976 6.868894 6.671680 8.280338 8.112359 6.802032 9.340812 9.869940 9.899471 11.134969 11.073949 11.871757 11.546420 9.654901 10.006637 10.615184 11.945486 12.247496 12.137658 12.612745 5.927686 7.193858 4.598727 4.579558 3.434811 3.887836 2.154905 4.975847 2.476690 3.407475 1.092803 4.314591 0.000000 6.282914 6.839631 5.204190 7.931277 6.463419 4.717544 4.121885 5.440074 5.531976 6.905243 7.264751 6.946937 5.695562 7.998975 8.339393 8.686298 9.811099 9.598234 10.524150 10.342190 8.677887 9.156577 9.541450 10.902870 11.123222 11.272443 11.507213 5.369962 6.927021 4.288040 4.770741 2.834844 2.427842 2.418419 3.406524 3.407265 1.397984 1.399431 2.162101 2.165560 0.000000 7.240909 7.844444 6.087050 8.936367 7.421021 5.553822 4.820356 6.317738 6.328665 7.853092 8.221132 7.905445 6.690993 8.895379 9.146253 9.619122 10.690842 10.406722 11.398069 11.247519 9.612995 10.068414 10.477935 11.828020 11.994491 12.231896 12.432705 6.452164 8.012972 5.380038 5.836304 3.927390 3.417642 3.410486 4.305707 4.311342 2.166135 2.167686 2.495952 2.501245 1.092552 0.000000 2.330766 3.668161 1.348821 4.488620 4.123904 2.442775 2.757499 3.643308 4.577282 2.547438 5.527689 6.168995 5.828210 7.651334 8.198285 8.425652 9.818024 10.115614 10.186060 10.371836 6.441130 6.290252 7.700077 8.737463 8.897122 8.669803 9.655198 4.530371 4.871352 3.830916 3.573902 3.885638 4.606520 3.788875 5.111382 3.701527 5.144607 4.435238 5.953028 4.823996 5.077351 5.849513 0.000000 3.635620 4.851236 2.392317 5.736701 5.006123 2.822979 2.558329 4.177285 4.890928 3.959975 6.370183 6.906131 6.455002 8.325914 8.739724 9.196860 10.546273 10.714639 10.940789 11.164240 7.355421 7.240062 8.607325 9.682160 9.750169 9.722008 10.591788 5.376371 6.033169 4.508263 4.412964 4.085549 4.536884 3.748959 5.179964 3.881458 4.680919 3.931919 5.406228 4.205250 4.405413 4.977496 1.415457 0.000000 4.008889 5.115754 2.744881 5.941010 5.086460 2.839243 2.388623 4.143085 4.734831 4.441650 6.427769 7.069288 6.833197 8.424682 8.703616 9.410236 10.715337 10.855664 11.022992 11.416734 7.293942 7.081487 8.572365 9.574152 9.517522 9.654147 10.518526 5.950952 6.586008 5.243709 5.280772 4.805724 5.002827 4.646408 5.509146 4.908276 5.057201 4.713939 5.600610 5.035922 4.921021 5.382372 2.091328 1.103875 0.000000 4.030742 5.079054 2.732277 6.072634 5.059255 2.801897 2.326494 4.096136 4.670921 4.495925 6.322231 6.648139 5.982534 8.019173 8.420170 8.871356 10.190798 10.269058 10.667187 10.801192 7.464388 7.521336 8.639427 9.814120 9.921642 9.950014 10.655567 5.040489 5.989785 4.046323 4.110298 3.316892 3.645077 2.918602 4.400682 3.285128 3.639125 2.923307 4.397089 3.306156 3.304427 3.898828 2.091739 1.101977 1.802063 0.000000 4.347711 5.675004 3.266548 6.500495 5.989392 3.897266 3.646917 5.243635 5.984865 4.430921 7.372776 7.912602 7.387060 9.354484 9.807796 10.176748 11.544001 11.730616 11.959371 12.121619 8.331478 8.164719 9.594251 10.644445 10.728425 10.621645 11.567078 6.181260 6.750681 5.206772 4.931676 4.773634 5.353459 4.144458 6.100474 4.075495 5.387629 4.198543 6.158308 4.187833 4.855165 5.310800 2.018355 1.097761 1.790459 1.788116 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2143,-2.5415,.7294;-.137,-2.0416,.737;2.1413,-2.1112,-.1882;-.9299,-2.7134,1.0738;-.4988,-1.2815,-.4021;1.7279,-1.2822,-1.2898;2.4142,-.9411,-2.0584;.4296,-.889,-1.3311;.0388,-.239,-2.114;1.5262,-3.2142,1.5279;-1.7593,-.6204,-.4102;-1.8255,.7225,-.1698;-.5468,1.7108,.4986;-3.0528,1.5296,-.5219;-3.4102,1.7143,-1.6567;-3.6281,2.056,.5597;-4.7895,2.8507,.3223;-4.5574,3.6887,-.3517;-5.5835,2.2425,-.1372;-5.1111,3.2219,1.3024;-2.9231,-1.52,-.5872;-2.8253,-2.7049,-.813;-4.1003,-.8945,-.4132;-5.268,-1.6976,-.5493;-5.3411,-2.1178,-1.564;-5.2526,-2.5299,.17;-6.1189,-1.035,-.3511;.4739,.5704,1.4651;-.3607,-.6425,2.3926;1.8369,.6267,1.4513;2.2875,-.0031,2.2229;2.8178,1.2599,.5751;2.5305,1.9531,-.6208;4.1795,1.0598,.9006;1.4961,2.1267,-.9103;4.4249,.5112,1.8132;3.5565,2.4168,-1.4444;5.2025,1.527,.0799;3.3041,2.9484,-2.3654;6.2446,1.356,.3611;4.8961,2.2082,-1.1036;5.6947,2.5773,-1.7513;3.4147,-2.5301,-.039;4.3924,-2.167,-.996;4.1558,-2.5746,-1.9942;4.5128,-1.0737,-1.0629;5.3372,-2.6055,-.6491; 0.2858360 0.1182726 0.0996884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8425,2.956,.3626;1.376,1.6841,.7615;.2678,3.1434,-.873;2.211,1.6646,1.464;1.4893,.7283,-.2709;.36,2.1105,-1.8691;-.0547,2.2183,-2.8665;.949,.9404,-1.5123;1.0321,.0943,-2.1944;.8188,3.7657,1.0912;1.8705,-.6037,.0653;.925,-1.5821,.1428;-.8096,-1.3482,.1509;1.2926,-3.0471,.1905;1.6149,-3.6721,-.7867;1.1446,-3.5508,1.4146;1.4787,-4.9309,1.5647;.8595,-5.556,.9043;2.5373,-5.0978,1.314;1.2902,-5.1774,2.616;3.3085,-.7719,.3807;4.1136,.1302,.3326;3.6169,-2.0232,.7597;4.9791,-2.2608,1.1062;5.6471,-2.0001,.2723;5.2654,-1.6589,1.9822;5.0525,-3.33,1.3374;-1.0546,.3061,.8525;-.0403,.7512,2.1899;-1.9696,1.1786,.3386;-2.1167,2.0501,.982;-2.7117,1.2565,-.9163;-2.5749,.3811,-2.016;-3.5583,2.3775,-1.0799;-1.9328,-.4935,-1.9351;-3.6679,3.0772,-.2477;-3.2485,.6229,-3.2133;-4.2332,2.6156,-2.2744;-3.1216,-.0714,-4.0478;-4.8802,3.4915,-2.3667;-4.0795,1.7384,-3.3537;-4.6071,1.9199,-4.293;-.3309,4.3268,-1.1128;-.8389,4.6103,-2.4042;-.0424,4.5889,-3.1675;-1.6419,3.9107,-2.6879;-1.2544,5.6249,-2.3526; 0.000000 1.435783 0.000000 1.375546 2.455472 0.000000 2.180262 1.091385 3.380036 0.000000 2.404635 1.411444 2.772633 2.099384 0.000000 2.434762 2.852024 1.437919 3.838580 2.395855 0.000000 3.431616 3.936304 2.221194 4.918665 3.367692 1.085535 0.000000 2.754844 2.430095 2.392947 3.312915 1.370364 1.357761 2.115331 0.000000 3.842323 3.373865 3.409903 4.152081 2.076270 2.150038 2.478802 1.089976 0.000000 1.089495 2.179916 2.132836 2.547824 3.395638 3.422493 4.338267 3.844122 4.931489 0.000000 3.717062 2.441955 4.182113 2.686547 1.425685 3.659308 4.501768 2.392081 2.509279 4.609733 0.000000 4.544192 3.354753 4.877965 3.733721 2.414071 4.242938 4.945643 3.017085 2.878264 5.432257 1.362824 0.000000 4.615235 3.787422 4.731125 4.463779 3.126495 4.172634 4.732317 3.331124 3.312568 5.448609 2.782925 1.750354 0.000000 6.022426 4.766275 6.364274 4.966461 3.808603 5.631409 6.235835 4.349422 3.952731 6.888362 2.513951 1.511160 2.703199 0.000000 6.771219 5.580590 6.947932 5.822528 4.432339 6.015414 6.466135 4.716451 4.062909 7.712373 3.194763 2.389144 3.486841 1.203910 0.000000 6.598185 5.280525 7.128390 5.323518 4.611958 6.591518 7.283451 5.364222 5.130669 7.330808 3.321533 2.353966 3.204271 1.331870 2.254183 0.000000 8.003352 6.664416 8.520784 6.636850 5.949495 7.913539 8.549784 6.649825 6.291490 8.734436 4.596357 3.680053 4.480111 2.339165 2.670555 1.427943 0.000000 8.529232 7.259896 8.898797 7.367287 6.424186 8.168007 8.688791 6.931835 6.446496 9.323608 5.123585 4.046697 4.589052 2.644138 2.641751 2.088678 1.100064 0.000000 8.284955 6.902711 8.823296 6.771904 6.128056 8.175061 8.815906 6.853402 6.444503 9.031213 4.711717 4.041144 5.158893 2.648893 2.701108 2.083969 1.100610 1.786847 0.000000 8.451686 7.108245 9.080464 6.999173 6.576585 8.607856 9.303974 7.388246 7.141245 9.084375 5.268924 4.379057 5.014890 3.228178 3.734887 2.027463 1.096169 1.805182 1.804687 0.000000 4.469706 3.148198 5.113431 2.883493 2.446303 4.697158 5.549472 3.475937 3.544480 5.224195 1.481727 2.528643 4.164577 3.045768 3.555632 3.670610 4.695485 5.399928 4.492086 5.336543 0.000000 4.322760 3.176965 5.032280 2.693432 2.758449 4.781135 5.654192 3.751664 3.985384 4.964638 2.375259 3.624320 5.143681 4.251365 4.685573 4.851332 5.837475 6.576404 5.547924 6.430906 1.210126 0.000000 5.713799 4.331947 6.369977 4.009079 3.627623 5.882677 6.679896 4.589379 4.460045 6.438167 2.355252 2.796726 4.518945 2.602894 3.019699 2.979045 3.697966 4.483847 3.305400 4.336884 1.343354 2.250843 0.000000 6.699206 5.353819 7.437717 4.816582 4.796851 7.021190 7.822045 5.774563 5.658579 7.322992 3.673277 4.221929 5.937611 3.879101 4.110119 4.057415 4.426378 5.279226 3.748855 4.939056 2.352512 2.657884 1.425503 0.000000 6.903265 5.661692 7.530264 5.163062 5.002636 7.031106 7.756163 5.822643 5.636454 7.564827 4.031817 4.742337 6.490700 4.479371 4.491772 4.897104 5.256936 5.997045 4.511219 5.879669 2.643765 2.625520 2.087971 1.099766 0.000000 6.594088 5.271891 7.496022 4.543518 5.003355 7.287214 8.175920 6.131735 6.199844 7.070450 4.038926 4.714658 6.352623 4.573868 5.004569 4.569685 5.021897 5.980021 4.440098 5.346373 2.679730 2.692269 2.084328 1.100684 1.784835 0.000000 7.628145 6.244191 8.347775 5.747772 5.634992 7.867721 8.633714 6.572345 6.353234 8.266402 4.379093 4.638849 6.300854 3.941170 4.055418 3.914939 3.922636 4.766984 3.074393 4.382125 3.240547 3.723468 2.025458 1.096388 1.804567 1.803778 0.000000 3.295591 2.795527 3.574380 3.589349 2.812810 3.558646 4.299705 3.163684 3.699033 3.941446 3.162854 2.826304 1.813565 4.146303 5.063559 4.475285 5.861040 6.166937 6.505144 6.219120 4.518967 5.197314 5.220888 6.561959 7.111128 6.714132 7.124189 0.000000 2.996599 2.217342 3.898567 2.535643 2.897537 4.299207 5.264942 3.836710 4.561071 3.321472 3.162367 3.250629 3.025986 4.494573 5.582580 4.529018 5.914809 6.499460 6.451478 6.091010 4.099642 4.592416 4.808117 5.953237 6.602510 5.831117 6.581807 1.736486 0.000000 3.326845 3.409917 3.214724 4.356608 3.540980 3.342087 3.875683 3.464233 4.074569 3.877466 4.242355 4.004813 2.786621 5.340441 6.135484 5.763916 7.121813 7.326553 7.788198 7.497435 5.627085 6.172937 6.452762 7.791231 8.253643 7.943388 8.404504 1.364721 2.707754 0.000000 3.156157 3.518754 3.212780 4.371469 4.039841 3.777071 4.369326 4.105044 4.881544 3.401825 4.876536 4.811355 3.734620 6.183142 7.056676 6.495616 7.874097 8.168022 8.535921 8.155621 6.144711 6.551708 7.036740 8.303606 8.785459 8.321780 8.970514 2.046025 2.730851 1.093202 0.000000 4.142040 4.439291 3.526982 5.483195 4.283019 3.327523 3.433388 3.722356 4.123125 4.773975 5.041869 4.733393 3.397214 5.981665 6.559517 6.588920 7.873940 7.904306 8.538309 8.359882 6.483747 7.029502 7.322369 8.695438 9.049191 8.974098 9.295101 2.603444 4.127965 1.460029 2.141829 0.000000 4.895562 5.002177 4.125238 6.054952 4.436635 3.409685 3.232705 3.603382 3.622744 5.712042 5.006294 4.556715 3.286607 5.619457 5.957649 6.408014 7.580891 7.454647 8.200037 8.203102 6.456562 7.093340 7.198861 8.590138 8.860436 9.034171 9.121132 3.247335 4.924461 2.558641 3.461717 1.412217 0.000000 4.667182 5.312142 3.907444 6.345410 5.371484 4.005874 3.936058 4.750593 5.246598 5.079362 6.298477 6.105203 4.790683 7.387244 7.965277 7.967688 9.261657 9.294858 9.938134 9.707956 7.694435 8.118148 8.615929 9.958930 10.282569 10.174765 10.609700 3.780638 5.070746 2.444086 2.537072 1.414269 2.414364 0.000000 4.988076 4.791852 4.381516 5.777768 3.996681 3.470163 3.427670 3.246477 3.033692 5.905129 4.298724 3.697290 2.518632 4.630594 4.899862 5.480680 6.601343 6.441136 7.192897 7.282829 5.736854 6.487791 6.356240 7.755500 8.037268 8.277504 8.218910 3.030116 4.705995 2.822618 3.874694 2.169579 1.087958 3.408265 0.000000 4.553182 5.329237 3.985608 6.283888 5.667040 4.448313 4.544350 5.242271 5.897251 4.732642 6.657429 6.554157 5.283263 7.893429 8.587907 8.357875 9.690369 9.816176 10.381438 10.046056 7.992538 8.341153 8.949780 10.251787 10.621656 10.354097 10.936737 3.964714 4.950963 2.613997 2.230143 2.162510 3.404514 1.092747 4.313691 0.000000 5.913276 6.189608 4.918756 7.264200 5.578175 4.128089 3.586968 4.540216 4.431837 6.704402 6.201468 5.791702 4.599034 6.758438 6.927361 7.624711 8.718974 8.485823 9.311169 9.392778 7.606335 8.186453 8.361887 9.729743 9.907665 10.231607 10.258761 4.630811 6.285162 3.815832 4.573651 2.442474 1.394922 2.779564 2.147361 3.872217 0.000000 5.729917 6.445695 4.743492 7.510458 6.350025 4.638578 4.238883 5.499297 5.838357 6.178381 7.286485 7.076047 5.771844 8.287104 8.714848 8.975139 10.213429 10.139753 10.872523 10.731020 8.683363 9.090828 9.609808 10.957827 11.198673 11.252193 11.602587 5.021393 6.401998 3.743871 3.924677 2.450797 2.794625 1.392453 3.882443 2.154012 2.412891 0.000000 6.658151 6.814656 5.648209 7.863235 6.013758 4.650699 4.005569 4.901284 4.551457 7.527254 6.490163 6.018177 4.960282 6.804637 6.784858 7.755252 8.733691 8.393634 9.275559 9.483741 7.838891 8.460376 8.504685 9.847793 9.963619 10.450935 10.316771 5.331799 7.005680 4.704288 5.550617 3.425996 2.152177 3.872506 2.460644 4.965150 1.092963 3.405987 0.000000 6.362776 7.224407 5.371539 8.264162 7.252461 5.441868 5.015569 6.420104 6.820963 6.671652 8.261777 8.107982 6.806628 9.348575 9.797948 10.009484 11.261820 11.202715 11.930716 11.749524 9.632158 9.973644 10.601288 11.931291 12.163293 12.180780 12.606052 5.928320 7.189995 4.597816 4.574735 3.435292 3.887449 2.155057 4.975290 2.476121 3.407038 1.092851 4.314279 0.000000 6.286405 6.833696 5.198657 7.923702 6.444762 4.695843 4.082449 5.414144 5.493146 6.918091 7.250972 6.949496 5.700918 8.020021 8.263667 8.831867 9.978106 9.784239 10.597215 10.597084 8.650326 9.126988 9.502822 10.860085 11.033121 11.284423 11.449368 5.375220 6.929648 4.289279 4.769434 2.836129 2.428043 2.418713 3.406106 3.407150 1.398002 1.399324 2.162072 2.165357 0.000000 7.241962 7.835859 6.079256 8.927170 7.400226 5.530214 4.779980 6.289839 6.287854 7.863651 8.205028 7.908504 6.696954 8.920710 9.070708 9.776836 10.875791 10.620006 11.477279 11.527537 9.578362 10.032479 10.426522 11.769657 11.889357 12.233182 12.351981 6.457606 8.015542 5.381252 5.834764 3.928685 3.417987 3.410783 4.305322 4.311093 2.166485 2.167657 2.496410 2.501032 1.092562 0.000000 2.330880 3.662069 1.347756 4.493208 4.119664 2.441610 2.756331 3.642258 4.576255 2.548463 5.526711 6.170074 5.833689 7.662226 8.238689 8.403669 9.805619 10.156586 10.145892 10.337465 6.439937 6.281355 7.708116 8.747440 8.813956 8.759380 9.675376 4.533462 4.876218 3.834514 3.572210 3.890212 4.628186 3.770520 5.145653 3.666811 5.161724 4.416425 5.978840 4.792224 5.076695 5.847408 0.000000 3.635740 4.846601 2.391818 5.739465 5.004100 2.823542 2.559280 4.178547 4.892705 3.959683 6.373741 6.924167 6.483233 8.361281 8.788358 9.226025 10.590439 10.825123 10.930183 11.204193 7.343263 7.217244 8.594610 9.663507 9.639951 9.787969 10.571487 5.401675 6.052721 4.536301 4.433210 4.119353 4.588085 3.759546 5.240710 3.873506 4.728649 3.939116 5.461730 4.193442 4.432896 5.000498 1.416307 0.000000 3.988798 5.087839 2.729490 5.922801 5.063609 2.826652 2.389574 4.127244 4.722558 4.422183 6.408805 7.069296 6.844623 8.447864 8.755495 9.415824 10.739340 10.968630 10.980377 11.428240 7.249499 7.028717 8.516612 9.507759 9.360386 9.681189 10.438422 5.960433 6.590063 5.257108 5.288314 4.826794 5.044325 4.648653 5.560836 4.894366 5.100049 4.717439 5.654648 5.024913 4.945509 5.406181 2.091299 1.103418 0.000000 4.048318 5.095422 2.743932 6.093238 5.076782 2.813980 2.327025 4.113096 4.685985 4.511937 6.347951 6.691226 6.033807 8.081278 8.468763 8.959228 10.295447 10.429692 10.706645 10.923446 7.473182 7.519414 8.645918 9.814264 9.840195 10.026944 10.651096 5.086448 6.028246 4.090416 4.141865 3.365663 3.712155 2.934088 4.477500 3.279301 3.696871 2.926246 4.460503 3.281051 3.332255 3.915609 2.091058 1.102140 1.802343 0.000000 4.346503 5.669770 3.265565 6.500698 5.986498 3.897580 3.648037 5.244639 5.986735 4.428837 7.376099 7.932097 7.422215 9.389281 9.854944 10.204892 11.586228 11.835903 11.949741 12.159449 8.319223 8.137447 9.586962 10.630347 10.614224 10.693514 11.557863 6.213041 6.772065 5.246334 4.964077 4.823885 5.418035 4.180121 6.170058 4.092222 5.453233 4.234991 6.229668 4.206883 4.908006 5.360324 2.018592 1.097663 1.790689 1.789204 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2096,-2.5201,.7924;-.1339,-2.0139,.7787;2.1456,-2.1108,-.1288;-.9378,-2.6552,1.1442;-.4862,-1.2724,-.3695;1.7424,-1.3038,-1.2485;2.4367,-.9757,-2.0157;.4461,-.9038,-1.3038;.0636,-.2644,-2.0994;1.5125,-3.1792,1.6052;-1.7491,-.6115,-.3993;-1.8204,.7289,-.1633;-.5385,1.7391,.469;-3.062,1.5309,-.4773;-3.347,1.8845,-1.5923;-3.7371,1.8433,.6275;-4.9361,2.5942,.4333;-4.7211,3.549,-.069;-5.6478,2.0256,-.1843;-5.3507,2.7699,1.4327;-2.9082,-1.5076,-.6207;-2.8074,-2.701,-.7941;-4.0846,-.8607,-.5734;-5.2522,-1.659,-.7514;-5.2164,-2.1981,-1.7092;-5.3425,-2.3973,.06;-6.1011,-.9654,-.7324;.4863,.6237,1.4665;-.3457,-.554,2.434;1.8496,.68,1.439;2.3044,.0707,2.2245;2.8275,1.2845,.5391;2.5378,1.9603,-.6666;4.1899,1.0712,.853;1.5034,2.1451,-.9486;4.4381,.537,1.7734;3.5612,2.3927,-1.5101;5.2106,1.5068,.012;3.3062,2.9116,-2.4376;6.2531,1.3258,.2852;4.9015,2.1699,-1.1809;5.6983,2.5144,-1.8442;3.4158,-2.5285,.0404;4.3928,-2.2271,-.9398;4.1303,-2.6588,-1.9208;4.544,-1.1403,-1.0425;5.3274,-2.6837,-.5893; 0.2886035 0.1172250 0.0997440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8079,2.94,.3935;1.343,1.6711,.7865;.2434,3.1316,-.8481;2.1619,1.6422,1.5073;1.4617,.7191,-.2446;.3527,2.1071,-1.8501;-.0528,2.2193,-2.851;.9408,.9361,-1.4931;1.0328,.0938,-2.1788;.7732,3.7454,1.1263;1.8464,-.6108,.0935;.9033,-1.5903,.17;-.8322,-1.3586,.1394;1.2636,-3.0559,.2418;1.5016,-3.7212,-.7335;1.1943,-3.5158,1.4898;1.5246,-4.8937,1.6659;.85,-5.5346,1.0792;2.5591,-5.0833,1.3419;1.4143,-5.0982,2.7372;3.29,-.7733,.3889;4.0799,.1434,.3744;3.6235,-2.0385,.6907;5.002,-2.2851,.9629;5.629,-1.96,.1203;5.3192,-1.7437,1.867;5.0928,-3.367,1.1153;-1.0953,.2881,.8592;-.1058,.7199,2.2164;-2.0013,1.1633,.3345;-2.1644,2.0275,.9842;-2.7138,1.2565,-.9356;-2.5474,.3991,-2.0457;-3.5592,2.3781,-1.1028;-1.9026,-.4736,-1.9641;-3.6905,3.0651,-.2635;-3.1914,.6589,-3.2553;-4.2057,2.6332,-2.3096;-3.0412,-.0211,-4.0976;-4.8535,3.5084,-2.4034;-4.0228,1.7739,-3.3986;-4.5269,1.9693,-4.348;-.3645,4.3096,-1.0845;-.8424,4.6033,-2.3856;-.0276,4.5882,-3.1293;-1.637,3.904,-2.6927;-1.2595,5.6173,-2.3353; 0.000000 1.432145 0.000000 1.377285 2.452377 0.000000 2.181370 1.091341 3.383357 0.000000 2.401533 1.408382 2.769284 2.100372 0.000000 2.436084 2.849956 1.437172 3.842060 2.394621 0.000000 3.433218 3.934480 2.220731 4.922697 3.367181 1.085764 0.000000 2.755472 2.428647 2.392225 3.315417 1.370087 1.358190 2.116114 0.000000 3.842922 3.372943 3.409098 4.154469 2.077499 2.150329 2.479522 1.089972 0.000000 1.089429 2.177821 2.134442 2.548943 3.392952 3.423411 4.339408 3.844685 4.932044 0.000000 3.711767 2.437372 4.178778 2.678508 1.425100 3.660050 4.504093 2.393788 2.514321 4.603821 0.000000 4.536813 3.348089 4.875249 3.717668 2.411799 4.249083 4.955166 3.024830 2.893086 5.422220 1.361899 0.000000 4.607891 3.785362 4.721626 4.454228 3.118656 4.168116 4.727725 3.327703 3.310822 5.440747 2.781414 1.751092 0.000000 6.015197 4.758970 6.365099 4.947811 3.811368 5.644731 6.255130 4.364631 3.979137 6.876118 2.518004 1.511037 2.698844 0.000000 6.791380 5.604609 6.968260 5.849996 4.467239 6.044486 6.495340 4.751976 4.106459 7.729077 3.236822 2.390609 3.433640 1.204239 0.000000 6.559662 5.236457 7.110427 5.247959 4.584082 6.593991 7.299989 5.364794 5.149213 7.282451 3.288459 2.352506 3.253293 1.331893 2.253796 0.000000 7.968672 6.625879 8.506863 6.568751 5.929315 7.921284 8.572358 6.656254 6.316553 8.688429 4.573723 3.679156 4.514562 2.339555 2.670629 1.427796 0.000000 8.502452 7.228463 8.898633 7.308251 6.421456 8.199037 8.739850 6.963788 6.505946 9.280422 5.119404 4.048123 4.599126 2.648800 2.645534 2.088734 1.100055 0.000000 8.266860 6.885469 8.811590 6.739269 6.114673 8.170675 8.816544 6.847577 6.444235 9.010123 4.697864 4.039394 5.178847 2.645549 2.698335 2.083671 1.100537 1.787095 0.000000 8.394931 7.045155 9.052946 6.892371 6.537159 8.607412 9.323471 7.384586 7.160315 9.011972 5.226181 4.376916 5.077417 3.228124 3.734869 2.026923 1.096181 1.804919 1.804871 0.000000 4.466500 3.150207 5.104919 2.891021 2.443554 4.683731 5.534142 3.461557 3.527001 5.224610 1.482364 2.532128 4.170948 3.055854 3.626005 3.622856 4.660991 5.394453 4.474253 5.266676 0.000000 4.304407 3.161412 5.014297 2.684937 2.751277 4.764100 5.638437 3.737638 3.975686 4.947175 2.374036 3.624680 5.141948 4.264355 4.775950 4.791689 5.793917 6.570279 5.528787 6.337421 1.210162 0.000000 5.727320 4.355589 6.365811 4.043610 3.626634 5.860052 6.647418 4.562250 4.415068 6.462797 2.356485 2.805699 4.540880 2.608834 3.059788 2.953326 3.675417 4.479546 3.290624 4.293133 1.342799 2.251414 0.000000 6.724357 5.391741 7.434054 4.877112 4.797571 6.987173 7.770893 5.735967 5.593233 7.367257 3.676484 4.232123 5.964374 3.884520 4.146400 4.036117 4.403502 5.273663 3.733795 4.892133 2.355017 2.663487 1.426523 0.000000 6.879551 5.656719 7.474453 5.188496 4.967576 6.947178 7.653642 5.741923 5.534369 7.559277 4.016046 4.740423 6.489106 4.502471 4.567936 4.895116 5.276481 6.044494 4.546606 5.870267 2.636559 2.624577 2.086444 1.099476 0.000000 6.667872 5.351488 7.543498 4.643508 5.040250 7.301471 8.174550 6.135281 6.173988 7.165534 4.060621 4.733238 6.400939 4.561904 5.024618 4.505212 4.935753 5.913141 4.364282 5.220951 2.691508 2.706425 2.084652 1.100501 1.787082 0.000000 7.659047 6.289046 8.342932 5.816915 5.632979 7.824868 8.568320 6.523775 6.269955 8.321427 4.379466 4.647874 6.331789 3.939862 4.054639 3.919255 3.919949 4.764567 3.068665 4.377111 3.241211 3.727992 2.025843 1.096367 1.804756 1.803223 0.000000 3.297257 2.804144 3.576676 3.586465 2.818272 3.570187 4.310762 3.177882 3.714351 3.938939 3.169936 2.828011 1.816353 4.138668 5.035362 4.484392 5.862195 6.143014 6.514613 6.231982 4.536360 5.199911 5.263956 6.618848 7.128560 6.803644 7.191568 0.000000 3.014468 2.246905 3.915299 2.548702 2.917866 4.321029 5.284903 3.860380 4.583294 3.333813 3.176363 3.247006 3.026886 4.475708 5.568568 4.489957 5.871435 6.428540 6.445511 6.035991 4.135355 4.609352 4.883152 6.057332 6.668135 5.968449 6.703873 1.734207 0.000000 3.324469 3.412709 3.211165 4.351669 3.539132 3.347389 3.880707 3.470986 4.082464 3.871949 4.243938 4.005718 2.786564 5.335766 6.104820 5.782797 7.133811 7.317534 7.799530 7.526355 5.634819 6.166313 6.482099 7.831516 8.247588 8.024273 8.453424 1.364600 2.707589 0.000000 3.164834 3.530977 3.220819 4.374774 4.046051 3.791483 4.382306 4.119469 4.895455 3.405965 4.882708 4.812631 3.735515 6.176053 7.031111 6.501118 7.872451 8.141293 8.544184 8.164312 6.160257 6.550810 7.079449 8.363952 8.796769 8.426447 9.043512 2.045467 2.732357 1.093377 0.000000 4.123408 4.426554 3.502570 5.467001 4.266243 3.311050 3.417108 3.710660 4.115101 4.754403 5.034024 4.733859 3.396294 5.983567 6.525897 6.628034 7.909247 7.929640 8.554760 8.420997 6.474491 7.007780 7.325529 8.699424 9.003464 9.021298 9.301929 2.603578 4.126060 1.459253 2.140481 0.000000 4.864523 4.977328 4.085211 6.028751 4.406701 3.371384 3.191381 3.572238 3.595634 5.681998 4.990143 4.557815 3.287205 5.629670 5.923883 6.467325 7.640010 7.517678 8.222449 8.294031 6.432423 7.059953 7.177029 8.558574 8.781217 9.043402 9.085575 3.249502 4.922338 2.558790 3.460957 1.412493 0.000000 4.650339 5.300954 3.884805 6.331218 5.357044 3.991807 3.921234 4.741411 5.240370 5.060381 6.291671 6.105817 4.789806 7.388883 7.933989 8.003444 9.294538 9.317312 9.954016 9.766073 7.685487 8.095140 8.620556 9.965213 10.234108 10.229055 10.619924 3.779968 5.068750 2.443046 2.534527 1.414401 2.414339 0.000000 4.955612 4.764376 4.341464 5.748678 3.962054 3.429264 3.385336 3.208413 2.997454 5.874566 4.278770 3.697872 2.520627 4.643179 4.863066 5.547554 6.667776 6.515508 7.217054 7.381790 5.708691 6.452883 6.327329 7.715058 7.954812 8.273123 8.172526 3.033690 4.704232 2.823636 3.875106 2.170085 1.088129 3.408551 0.000000 4.547807 5.327423 3.977610 6.277768 5.661222 4.447768 4.543549 5.243407 5.899695 4.724234 6.655635 6.554608 5.282180 7.890857 8.557563 8.381147 9.708829 9.817009 10.393827 10.084785 7.992846 8.326012 8.969519 10.280452 10.594890 10.432521 10.973594 3.963215 4.949685 2.612994 2.227605 2.162568 3.404492 1.092601 4.314089 0.000000 5.874569 6.157941 4.868841 7.232280 5.542452 4.078255 3.528284 4.500732 4.395636 6.666464 6.181091 5.792885 4.599981 6.773216 6.897000 7.692769 8.791452 8.572060 9.336792 9.500880 7.572233 8.143186 8.324047 9.674261 9.800615 10.219567 10.194982 4.632511 6.282006 3.815377 4.571697 2.442563 1.394777 2.779154 2.147266 3.871641 0.000000 5.704058 6.426410 4.709351 7.489749 6.328298 4.611580 4.208425 5.480221 5.822978 6.150691 7.275073 7.077259 5.771715 8.293929 8.685347 9.022536 10.261318 10.186132 10.892249 10.808781 8.664332 9.058356 9.598091 10.939839 11.123071 11.283796 11.584242 5.021502 6.399549 3.743157 3.922079 2.451331 2.794819 1.392625 3.882796 2.153743 2.412655 0.000000 6.614636 6.777792 5.593476 7.826444 5.972398 4.593400 3.937528 4.853429 4.504712 7.484984 6.465431 6.019419 4.961883 6.824327 6.756070 7.833997 8.820758 8.505220 9.304697 9.609492 7.796012 8.410454 8.450812 9.768677 9.834746 10.413426 10.224048 5.334054 7.002292 4.703995 5.548845 3.426035 2.151925 3.872069 2.460257 4.964545 1.092936 3.405640 0.000000 6.340054 7.207408 5.342134 8.245672 7.233392 5.419763 4.990843 6.404568 6.808627 6.646352 8.251714 8.109149 6.806155 9.354441 9.769401 10.053441 11.306310 11.244243 11.949503 11.823025 9.614821 9.942048 10.592482 11.917467 12.089414 12.218960 12.592875 5.927777 7.187357 4.596764 4.571631 3.435628 3.887615 2.155061 4.975618 2.475552 3.406955 1.092826 4.314118 0.000000 6.250989 6.805642 5.152487 7.895264 6.414062 4.653374 4.032264 5.382378 5.465314 6.882040 7.233922 6.951184 5.701761 8.032817 8.235163 8.893614 10.043883 9.859491 10.621489 10.697503 8.620315 9.085586 9.472248 10.814120 10.930785 11.285950 11.397323 5.376523 6.926896 4.288976 4.767237 2.836840 2.428483 2.418776 3.406552 3.406834 1.398231 1.399179 2.162028 2.165303 0.000000 7.203036 7.804302 6.029554 8.895573 7.366444 5.483549 4.724552 6.254100 6.255658 7.823886 8.185557 7.910098 6.697926 8.935828 9.043724 9.843717 10.949321 10.708585 11.503307 11.638185 9.542716 9.985604 10.386567 11.709211 11.770634 12.221211 12.282626 6.458895 8.012372 5.380881 5.832373 3.929360 3.418301 3.410949 4.305552 4.310857 2.166734 2.167693 2.496367 2.501309 1.092525 0.000000 2.331173 3.657521 1.346447 4.496085 4.114852 2.439508 2.754441 3.640203 4.574079 2.549557 5.521403 6.163508 5.817609 7.659000 8.252144 8.384099 9.789410 10.152047 10.132189 10.309026 6.431265 6.264026 7.704119 8.745313 8.756755 8.812331 9.672188 4.525963 4.883487 3.819947 3.567495 3.855154 4.580470 3.733212 5.100834 3.644876 5.102002 4.366413 5.915937 4.746833 5.016732 5.783864 0.000000 3.634965 4.841034 2.389252 5.740070 4.997976 2.818815 2.554077 4.174283 4.888150 3.959757 6.368859 6.923757 6.474537 8.366716 8.804543 9.224234 10.592884 10.846459 10.922221 11.200675 7.326764 7.192849 8.574448 9.634260 9.551692 9.814958 10.536057 5.404988 6.066446 4.536082 4.442761 4.099440 4.549498 3.738724 5.203544 3.870587 4.672449 3.898537 5.399148 4.157900 4.375655 4.936069 1.416890 0.000000 3.977983 5.071620 2.720094 5.913630 5.050717 2.817219 2.385314 4.117419 4.714578 4.411568 6.397513 7.065797 6.833447 8.453659 8.782032 9.407671 10.738211 10.997861 10.964558 11.415866 7.220078 6.993137 8.475636 9.449104 9.243172 9.676986 10.369235 5.961495 6.598981 5.255841 5.295656 4.809139 5.007230 4.632832 5.522285 4.893840 5.046215 4.685075 5.591543 4.998194 4.894296 5.346768 2.091019 1.103226 0.000000 4.053503 5.096138 2.744939 6.098120 5.073352 2.810273 2.317974 4.110065 4.680737 4.518706 6.346708 6.695900 6.030210 8.091081 8.475412 8.975711 10.314655 10.464217 10.707833 10.946895 7.459765 7.498810 8.627508 9.784917 9.751623 10.053633 10.614094 5.097497 6.048324 4.099809 4.161600 3.355001 3.678603 2.924197 4.445823 3.289657 3.641858 2.891325 4.399138 3.253616 3.275312 3.851628 2.090445 1.102111 1.802450 0.000000 4.345999 5.664865 3.263259 6.501743 5.980677 3.893055 3.642593 5.240651 5.982284 4.429262 7.371234 7.931138 7.414153 9.393209 9.868954 10.201276 11.586237 11.852155 11.941817 12.153265 8.304107 8.112659 9.571401 10.608120 10.530749 10.729500 11.531539 6.215485 6.784774 5.245618 4.972373 4.805241 5.382604 4.159327 6.136039 4.088516 5.400354 4.193476 6.170265 4.167616 4.851591 5.294828 2.018828 1.097627 1.790826 1.790410 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2138,-2.4897,.8401;-.1284,-1.9907,.8138;2.1494,-2.0923,-.0892;-.9336,-2.6168,1.2018;-.4812,-1.2642,-.34;1.7434,-1.3108,-1.2249;2.4371,-.9941,-1.9978;.4459,-.9141,-1.2861;.0617,-.2896,-2.0925;1.5193,-3.1326,1.6648;-1.7477,-.6119,-.3767;-1.8261,.7289,-.1512;-.5367,1.7542,.4425;-3.0738,1.5274,-.4492;-3.33,1.9594,-1.5437;-3.783,1.7562,.6548;-4.9891,2.4996,.4782;-4.7769,3.4925,.0548;-5.6709,1.9665,-.2016;-5.4367,2.5941,1.4744;-2.8958,-1.5187,-.6153;-2.7828,-2.7169,-.7423;-4.0727,-.8736,-.6578;-5.2273,-1.6726,-.9099;-5.1138,-2.2348,-1.8479;-5.3883,-2.3872,-.0886;-6.0704,-.9751,-.9788;.489,.6643,1.4717;-.3418,-.486,2.4687;1.8521,.7182,1.4353;2.3099,.1308,2.2358;2.8271,1.2909,.5129;2.5354,1.9263,-.7144;4.1902,1.0833,.8284;1.5005,2.1025,-1.0005;4.4405,.5789,1.7647;3.5572,2.325,-1.576;5.2094,1.4869,-.0305;3.3005,2.812,-2.5202;6.2523,1.3125,.2457;4.8983,2.1098,-1.2442;5.6936,2.4281,-1.9222;3.4215,-2.4948,.0916;4.3913,-2.2231,-.905;4.1186,-2.6812,-1.8709;4.5423,-1.1396,-1.0385;5.3275,-2.6726,-.5497; 0.2902020 0.1168098 0.1000921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7883,2.9268,.4179;1.3223,1.6586,.8023;.23,3.1264,-.8268;2.1255,1.616,1.5388;1.4404,.711,-.2282;.3469,2.1092,-1.8341;-.0529,2.2265,-2.8367;.9308,.9347,-1.4792;1.0245,.0953,-2.1683;.7495,3.7278,1.1553;1.8282,-.6201,.1052;.8856,-1.5991,.1822;-.8504,-1.3709,.1268;1.2391,-3.0656,.2769;1.4038,-3.765,-.6894;1.2513,-3.4836,1.5412;1.5798,-4.8585,1.7408;.8576,-5.5109,1.2279;2.5859,-5.0723,1.3493;1.5462,-5.0251,2.8237;3.2756,-.7828,.3809;4.0592,.1394,.392;3.623,-2.0568,.6233;5.0063,-2.303,.8704;5.6227,-1.922,.0435;5.325,-1.8127,1.8025;5.1094,-3.391,.9577;-1.126,.2722,.8571;-.1599,.6892,2.2326;-2.0255,1.1497,.324;-2.2001,2.0079,.9787;-2.7177,1.2542,-.9559;-2.5428,.4013,-2.0684;-3.5541,2.3819,-1.1289;-1.9062,-.4771,-1.983;-3.6926,3.0652,-.2876;-3.1683,.6722,-3.2853;-4.1824,2.6479,-2.3429;-3.0117,-.0047,-4.129;-4.8234,3.5276,-2.4403;-3.9902,1.7936,-3.4342;-4.4798,1.9974,-4.3894;-.3777,4.3047,-1.0574;-.8354,4.615,-2.3623;-.009,4.6075,-3.093;-1.6262,3.921,-2.6898;-1.2515,5.6291,-2.3056; 0.000000 1.428711 0.000000 1.378672 2.449722 0.000000 2.182402 1.090660 3.386784 0.000000 2.398506 1.404946 2.767270 2.100185 0.000000 2.436188 2.846890 1.436374 3.844926 2.393693 0.000000 3.433752 3.931361 2.220311 4.925798 3.366173 1.085722 0.000000 2.754668 2.425406 2.391760 3.316670 1.369264 1.358792 2.116390 0.000000 3.842090 3.369982 3.408559 4.155417 2.077502 2.150889 2.479764 1.089984 0.000000 1.089398 2.175801 2.135460 2.549531 3.390087 3.423257 4.339822 3.843855 4.931197 0.000000 3.709407 2.436042 4.178371 2.672765 1.425884 3.661124 4.505108 2.394355 2.515256 4.601098 0.000000 4.533085 3.344782 4.876273 3.703252 2.410907 4.255206 4.962816 3.030227 2.900911 5.416701 1.361144 0.000000 4.608801 3.788784 4.722580 4.446500 3.115818 4.170096 4.728615 3.326833 3.306474 5.441904 2.781920 1.751861 0.000000 6.011024 4.754062 6.370031 4.929022 3.815504 5.659552 6.274538 4.379634 4.002080 6.867401 2.521323 1.511493 2.694529 0.000000 6.810684 5.625568 6.991999 5.868589 4.499789 6.077269 6.529224 4.788989 4.151305 7.744184 3.271363 2.391520 3.388103 1.204130 0.000000 6.524551 5.195510 7.095235 5.173947 4.556400 6.594651 7.312436 5.361593 5.159510 7.239091 3.254933 2.352004 3.298637 1.331645 2.253386 0.000000 7.936467 6.589350 8.495441 6.500532 5.908879 7.927656 8.591593 6.659588 6.334787 8.646137 4.549814 3.678948 4.546843 2.339527 2.670615 1.427600 0.000000 8.476856 7.197189 8.900539 7.245469 6.416542 8.228179 8.787381 6.991421 6.556883 9.239627 5.111065 4.049328 4.611909 2.651349 2.650031 2.088828 1.100087 0.000000 8.251327 6.870279 8.803610 6.706744 6.102964 8.168226 8.818002 6.842736 6.443249 8.991696 4.684427 4.039302 5.196394 2.643963 2.694850 2.083714 1.100548 1.787157 0.000000 8.342363 6.986266 9.028003 6.788940 6.498255 8.604112 9.337143 7.376481 7.170146 8.945964 5.183992 4.376215 5.135148 3.228013 3.734932 2.026814 1.096199 1.804622 1.804773 0.000000 4.466472 3.154935 5.100573 2.901348 2.443370 4.674073 5.521535 3.450769 3.512388 5.227454 1.482373 2.533261 4.175416 3.060888 3.679950 3.569043 4.619064 5.377615 4.451143 5.191787 0.000000 4.297572 3.157093 5.007006 2.689774 2.751224 4.755705 5.629345 3.731071 3.970705 4.940974 2.374154 3.624616 5.143528 4.270643 4.844031 4.725595 5.739825 6.547918 5.499880 6.237019 1.210274 0.000000 5.737095 4.373761 6.362439 4.070631 3.626174 5.841835 6.620439 4.540656 4.379161 6.480843 2.356709 2.810225 4.552874 2.611681 3.092873 2.916075 3.643223 4.465884 3.270455 4.238616 1.342552 2.251003 0.000000 6.734017 5.410268 7.427737 4.909591 4.796464 6.963577 7.736523 5.710769 5.553415 7.387244 3.676715 4.236629 5.976869 3.889197 4.189065 3.993010 4.362262 5.256464 3.709033 4.816418 2.354978 2.662901 1.426583 0.000000 6.857310 5.647161 7.438065 5.194606 4.949514 6.900005 7.597225 5.700302 5.486840 7.543489 4.012152 4.750095 6.497081 4.536349 4.661836 4.877600 5.277199 6.081874 4.566352 5.828951 2.630715 2.610626 2.086393 1.099455 0.000000 6.705377 5.391914 7.567496 4.697065 5.057939 7.306711 8.170640 6.134115 6.156524 7.214646 4.065878 4.730676 6.414007 4.537873 5.039528 4.410858 4.827784 5.827928 4.281738 5.063784 2.698525 2.720783 2.084949 1.100378 1.787373 0.000000 7.673220 6.313904 8.334822 5.857597 5.629722 7.792785 8.520716 6.489287 6.213928 8.350142 4.378513 4.653256 6.347512 3.943214 4.072359 3.903135 3.901957 4.758676 3.057523 4.341572 3.240100 3.726481 2.025169 1.096382 1.804722 1.803141 0.000000 3.302276 2.814126 3.580685 3.583673 2.820857 3.575879 4.314589 3.182465 3.716096 3.943064 3.176273 2.829086 1.819086 4.131702 5.009015 4.497227 5.867318 6.125072 6.525575 6.250474 4.551223 5.207738 5.294530 6.651076 7.142940 6.845168 7.232535 0.000000 3.033040 2.276471 3.930881 2.561840 2.935450 4.337171 5.298342 3.876509 4.595983 3.349714 3.192514 3.245456 3.025734 4.458690 5.551771 4.458836 5.834763 6.362846 6.443089 5.992691 4.171050 4.635801 4.943717 6.123544 6.711810 6.043872 6.785179 1.731787 0.000000 3.329364 3.419831 3.212338 4.350162 3.536989 3.347574 3.878257 3.469534 4.077489 3.877900 4.246286 4.006338 2.788084 5.331864 6.077962 5.804010 7.148693 7.313968 7.812123 7.558669 5.642637 6.168403 6.502100 7.852781 8.246788 8.061791 8.480986 1.365093 2.708382 0.000000 3.176430 3.544035 3.227458 4.379271 4.048746 3.795976 4.383601 4.122613 4.894874 3.418961 4.888393 4.813160 3.736838 6.169368 7.006934 6.510381 7.874992 8.120655 8.554056 8.179322 6.174832 6.558553 7.110345 8.398087 8.804278 8.479588 9.087245 2.044826 2.733823 1.093443 0.000000 4.120358 4.424492 3.494426 5.459967 4.256181 3.300600 3.403545 3.699685 4.100877 4.753661 5.030325 4.735075 3.398617 5.986420 6.500068 6.666003 7.943927 7.957397 8.571278 8.479156 6.469632 6.999036 7.325432 8.697693 8.980549 9.038864 9.300775 2.604850 4.126537 1.458858 2.139798 0.000000 4.863803 4.975983 4.081245 6.023348 4.398715 3.364828 3.181412 3.563372 3.581821 5.683055 4.987327 4.563034 3.289992 5.641182 5.902206 6.520509 7.692286 7.575223 8.242839 8.372486 6.422999 7.050463 7.162778 8.540451 8.748380 9.043746 9.060681 3.253144 4.925414 2.559562 3.461727 1.412694 0.000000 4.641755 5.294435 3.868475 6.321444 5.343089 3.973586 3.898656 4.725618 5.222300 5.054654 6.285186 6.105601 4.792741 7.390954 7.909401 8.038965 9.328169 9.344259 9.970219 9.823385 7.677176 8.081093 8.618767 9.961204 10.203522 10.248247 10.617755 3.780326 5.068057 2.442464 2.532777 1.414597 2.414171 0.000000 4.961061 4.768892 4.345815 5.747979 3.961206 3.433310 3.387216 3.208681 2.991852 5.880761 4.280976 3.706952 2.522881 4.658366 4.841482 5.606128 6.724211 6.579394 7.238673 7.463741 5.703715 6.450360 6.313541 7.697973 7.929650 8.270745 8.146021 3.039205 4.709692 2.825474 3.877340 2.170526 1.088236 3.408718 0.000000 4.538210 5.321157 3.959979 6.267834 5.647457 4.429789 4.522063 5.228260 5.882849 4.717312 6.649362 6.552550 5.284748 7.888368 8.531464 8.406692 9.731195 9.826039 10.407509 10.128008 7.988049 8.313370 8.976763 10.287298 10.571480 10.463243 10.986727 3.962149 4.947378 2.611913 2.224583 2.162521 3.404321 1.092584 4.314351 0.000000 5.869537 6.151896 4.859597 7.224033 5.530598 4.065333 3.510342 4.486976 4.377183 6.663645 6.174940 5.797992 4.603195 6.788636 6.879829 7.752317 8.854057 8.649230 9.358896 9.591948 7.555199 8.126663 8.297374 9.640820 9.751534 10.207698 10.150517 4.635815 6.284707 3.815881 4.571998 2.442898 1.394776 2.778880 2.147038 3.871352 0.000000 5.692804 6.416539 4.690135 7.478110 6.311903 4.589525 4.180278 5.461315 5.801553 6.142258 7.266347 7.077987 5.775146 8.300594 8.664018 9.066753 10.306528 10.233247 10.910661 10.880463 8.649286 9.038605 9.584213 10.921027 11.077879 11.290387 11.562879 5.022534 6.399380 3.742851 3.920720 2.451778 2.794750 1.392619 3.882828 2.153672 2.412433 0.000000 6.611222 6.772517 5.587240 7.819303 5.962376 4.584208 3.924636 4.842196 4.488347 7.483432 6.459985 6.026432 4.964823 6.844733 6.742994 7.901062 8.893548 8.601597 9.328707 9.711778 7.776519 8.393916 8.415171 9.724437 9.779531 10.390052 10.163374 5.337977 7.005974 4.704711 5.549576 3.426319 2.151894 3.871806 2.459766 4.964271 1.092947 3.405416 0.000000 6.326308 7.195615 5.319973 8.232578 7.215475 5.395533 4.960695 6.384212 6.786222 6.635226 8.241762 8.108874 6.809578 9.359894 9.748149 10.095106 11.349392 11.288301 11.967307 11.892422 9.598578 9.919836 10.578931 11.898747 12.041164 12.227504 12.572790 5.928070 7.186180 4.596086 4.569568 3.435921 3.887552 2.154927 4.975657 2.475254 3.406852 1.092834 4.314044 0.000000 6.241543 6.796157 5.136641 7.884411 6.398612 4.633563 4.005826 5.364290 5.443680 6.875247 7.225407 6.954323 5.705555 8.045485 8.217537 8.948559 10.102258 9.929454 10.642696 10.784602 8.601396 9.064696 9.447221 10.781863 10.876955 11.278395 11.356579 5.379045 6.928448 4.289369 4.766985 2.837610 2.428742 2.418874 3.406651 3.406853 1.398301 1.399180 2.161962 2.165356 0.000000 7.192164 7.793073 6.012461 8.883652 7.349820 5.462521 4.696947 6.234831 6.232863 7.815608 8.175759 7.913410 6.701773 8.950632 9.028421 9.902428 11.013635 10.789696 11.525453 11.732683 9.520033 9.961358 10.354681 11.668121 11.707841 12.206217 12.230265 6.461451 8.013947 5.381260 5.832106 3.930115 3.418505 3.411131 4.305479 4.310982 2.166821 2.167886 2.496280 2.501692 1.092510 0.000000 2.331247 3.653779 1.345713 4.498428 4.111974 2.439007 2.755092 3.639690 4.573742 2.549441 5.520065 6.163383 5.817095 7.662628 8.272204 8.370421 9.778829 10.153612 10.124362 10.286353 6.426370 6.255943 7.700608 8.738739 8.717177 8.838737 9.664014 4.526252 4.893215 3.818038 3.569616 3.845937 4.576703 3.713682 5.104814 3.621787 5.093656 4.344332 5.911284 4.720248 5.000431 5.766547 0.000000 3.635354 4.838399 2.389323 5.742812 4.997544 2.820659 2.557856 4.176629 4.891258 3.958862 6.370971 6.931898 6.482827 8.382159 8.833871 9.229227 10.602595 10.876161 10.923563 11.202561 7.318597 7.181534 8.561793 9.614283 9.498841 9.829153 10.509968 5.413819 6.081208 4.543180 4.452124 4.100678 4.555950 3.728135 5.217314 3.856106 4.673263 3.882304 5.403610 4.134343 4.365938 4.923702 1.417191 0.000000 3.973261 5.063715 2.717819 5.912635 5.048846 2.820120 2.395155 4.120314 4.720436 4.404272 6.397734 7.074510 6.842260 8.472905 8.824497 9.409012 10.746808 11.036486 10.961965 11.411049 7.204975 6.975603 8.450730 9.413604 9.175395 9.676606 10.323837 5.970482 6.613461 5.262938 5.304513 4.811309 5.016166 4.623724 5.539395 4.880385 5.050145 4.671231 5.600140 4.977080 4.887107 5.336830 2.090787 1.103229 0.000000 4.059047 5.099603 2.747308 6.104862 5.076201 2.812101 2.316960 4.113592 4.683333 4.523938 6.353395 6.710326 6.044753 8.113149 8.500394 9.000469 10.343436 10.510892 10.720720 10.976975 7.455334 7.491419 8.617680 9.767415 9.703504 10.068535 10.589494 5.113187 6.068285 4.113642 4.176953 3.362898 3.689740 2.919217 4.463322 3.282196 3.645097 2.876689 4.404733 3.230995 3.266182 3.838237 2.090591 1.101940 1.802591 0.000000 4.345163 5.661063 3.262704 6.502989 5.979139 3.894487 3.646448 5.242411 5.985097 4.426843 7.372131 7.937421 7.421409 9.405835 9.895024 10.203057 11.592150 11.875784 11.941625 12.151025 8.296039 8.100452 9.560969 10.590783 10.478183 10.747454 11.509660 6.222154 6.796266 5.251503 4.979879 4.807329 5.390085 4.150944 6.149670 4.074872 5.404044 4.180784 6.177551 4.146431 4.846057 5.287088 2.018770 1.097577 1.791005 1.790416 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2116,-2.4733,.8729;-.1275,-1.9766,.8349;2.1506,-2.0862,-.0593;-.9367,-2.5848,1.2408;-.4767,-1.2574,-.3204;1.7469,-1.3189,-1.2045;2.4417,-1.0102,-1.9796;.4496,-.9202,-1.2708;.0675,-.302,-2.0831;1.5151,-3.1074,1.7051;-1.7458,-.6091,-.3673;-1.8284,.7314,-.1457;-.5359,1.7677,.424;-3.0819,1.5284,-.4253;-3.3161,2.0301,-1.4946;-3.8238,1.6708,.6713;-5.0367,2.407,.5128;-4.8297,3.4313,.1692;-5.6897,1.9147,-.2237;-5.5143,2.4221,1.4994;-2.8868,-1.5198,-.6249;-2.7718,-2.7207,-.7211;-4.0589,-.8741,-.7329;-5.2047,-1.6775,-1.0097;-5.0489,-2.277,-1.9181;-5.4112,-2.3576,-.1697;-6.0383,-.9788,-1.148;.4923,.6935,1.4719;-.339,-.4312,2.4931;1.8557,.7456,1.4284;2.315,.1735,2.2392;2.8293,1.297,.4923;2.5369,1.919,-.7419;4.1926,1.084,.8039;1.5021,2.101,-1.0254;4.4436,.5905,1.7458;3.5575,2.2979,-1.6138;5.2107,1.4681,-.0652;3.3,2.7747,-2.563;6.2535,1.2897,.2087;4.8987,2.0766,-1.2859;5.6929,2.3796,-1.9722;3.4215,-2.4858,.1307;4.3921,-2.2401,-.8723;4.1155,-2.7168,-1.828;4.549,-1.1606,-1.0283;5.3258,-2.6875,-.5082; 0.2908804 0.1164590 0.1002139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7185,2.8737,.5044;1.2563,1.614,.854;.1793,3.1,-.751;1.992,1.5171,1.6498;1.3676,.6795,-.1703;.3266,2.1105,-1.7763;-.0515,2.2463,-2.785;.8978,.9244,-1.4295;.9987,.0957,-2.1303;.6624,3.6583,1.2579;1.7717,-.6525,.1518;.8352,-1.6337,.2317;-.9016,-1.4226,.0804;1.1659,-3.096,.4194;1.1188,-3.9072,-.4696;1.411,-3.3755,1.6984;1.7133,-4.7378,1.9952;.8713,-5.3931,1.7264;2.6042,-5.0646,1.438;1.9001,-4.7792,3.0747;3.2354,-.8067,.3445;3.9978,.1312,.413;3.6255,-2.0886,.4011;5.0273,-2.324,.5229;5.5759,-1.8063,-.2772;5.3977,-1.9691,1.4957;5.1579,-3.4093,.4368;-1.2317,.2027,.854;-.3611,.5597,2.2961;-2.1075,1.0885,.2901;-2.3302,1.9214,.9632;-2.72,1.2378,-1.0232;-2.5118,.405,-2.1464;-3.5207,2.3894,-1.2144;-1.9065,-.4947,-2.0505;-3.6867,3.0568,-.3655;-3.0647,.7206,-3.3874;-4.078,2.6989,-2.4524;-2.8832,.0576,-4.2372;-4.6927,3.596,-2.5602;-3.8493,1.8664,-3.5535;-4.2826,2.1036,-4.5279;-.4321,4.2761,-.9604;-.8242,4.641,-2.274;.0406,4.6633,-2.9585;-1.5953,3.9614,-2.669;-1.2441,5.6518,-2.1944; 0.000000 1.413627 0.000000 1.384877 2.438075 0.000000 2.184937 1.088030 3.399251 0.000000 2.385620 1.391043 2.758294 2.098633 0.000000 2.436760 2.833689 1.432539 3.855386 2.389753 0.000000 3.436031 3.918220 2.217913 4.937049 3.362325 1.085676 0.000000 2.751685 2.412185 2.389502 3.321249 1.366140 1.361368 2.117953 0.000000 3.838917 3.358218 3.405850 4.158832 2.078049 2.153266 2.481295 1.089982 0.000000 1.089257 2.166769 2.140244 2.550639 3.377916 3.422717 4.341427 3.840766 4.927960 0.000000 3.696995 2.428143 4.175174 2.645750 1.428723 3.666102 4.511285 2.398123 2.522888 4.586605 0.000000 4.517134 3.333483 4.878907 3.643737 2.407483 4.279027 4.994115 3.050849 2.931968 5.393309 1.358732 0.000000 4.611157 3.804754 4.723733 4.413381 3.103421 4.176004 4.732268 3.320598 3.286867 5.445007 2.782928 1.756097 0.000000 5.987099 4.730930 6.382343 4.845392 3.826643 5.712623 6.347523 4.433364 4.088498 6.824778 2.531689 1.510999 2.681417 0.000000 6.862197 5.679326 7.075530 5.888791 4.603203 6.208743 6.678097 4.931064 4.335395 7.773622 3.377202 2.396079 3.249263 1.204339 0.000000 6.399867 5.062852 7.032015 4.927304 4.465117 6.583807 7.337899 5.342004 5.184382 7.087253 3.152295 2.348767 3.432198 1.331907 2.251208 0.000000 7.819645 6.469647 8.445447 6.270660 5.844311 7.940200 8.645369 6.667432 6.394729 8.493633 4.482318 3.676458 4.636197 2.340535 2.668016 1.426588 0.000000 8.358016 7.071676 8.874059 7.000936 6.381241 8.298799 8.919914 7.061997 6.709454 9.065888 5.075754 4.045798 4.649420 2.659232 2.662951 2.088674 1.100263 0.000000 8.212454 6.838257 8.793907 6.613565 6.091845 8.185477 8.850765 6.855897 6.476011 8.938224 4.670555 4.044231 5.234304 2.642244 2.680443 2.084329 1.100512 1.787211 0.000000 8.158996 6.798428 8.926277 6.456205 6.372663 8.571838 9.354257 7.336478 7.188071 8.719133 5.058598 4.371569 5.299209 3.228402 3.732616 2.025745 1.096310 1.803639 1.804475 0.000000 4.461602 3.168007 5.079609 2.941108 2.441816 4.633534 5.469781 3.407154 3.455689 5.233610 1.484391 2.541211 4.190950 3.086984 3.841368 3.429315 4.527153 5.341683 4.441152 5.001756 0.000000 4.275891 3.147810 4.974863 2.733792 2.749261 4.710464 5.576476 3.692427 3.932405 4.927329 2.374420 3.626250 5.150617 4.293552 5.037508 4.543212 5.606210 6.482117 5.476243 5.966326 1.210606 0.000000 5.752056 4.419013 6.334478 4.150808 3.617597 5.766893 6.516382 4.457614 4.251959 6.522341 2.358221 2.832232 4.587058 2.657949 3.216983 2.871040 3.635358 4.501276 3.312789 4.167041 1.341157 2.250881 0.000000 6.751471 5.462409 7.385517 5.023688 4.784851 6.859185 7.591058 5.605130 5.396664 7.441779 3.678420 4.258583 6.013378 3.939209 4.332274 3.945285 4.356307 5.304785 3.770952 4.724366 2.354762 2.664590 1.426673 0.000000 6.790285 5.624694 7.308893 5.253874 4.888797 6.718972 7.374313 5.538048 5.291739 7.507371 3.998444 4.771134 6.498760 4.647266 4.931274 4.869505 5.355193 6.246088 4.731798 5.795310 2.619881 2.592467 2.084255 1.099614 0.000000 6.806616 5.513716 7.614111 4.876090 5.102132 7.284602 8.110927 6.097415 6.063150 7.358423 4.084996 4.746195 6.479387 4.509551 5.091900 4.232306 4.635730 5.680228 4.170001 4.756365 2.711393 2.746501 2.086382 1.099732 1.789273 0.000000 7.693441 6.374163 8.280607 5.980314 5.608290 7.662126 8.336895 6.357139 6.014463 8.416304 4.375781 4.677673 6.386811 4.004257 4.169387 3.953662 4.007340 4.896242 3.203668 4.410010 3.236965 3.725828 2.023280 1.096553 1.803997 1.803591 0.000000 3.325657 2.860474 3.600205 3.571208 2.834331 3.603737 4.337240 3.204728 3.727219 3.961334 3.200807 2.834021 1.830028 4.101145 4.916105 4.527799 5.863758 6.041231 6.542176 6.289572 4.608037 5.248565 5.389627 6.757948 7.187511 7.005532 7.351726 0.000000 3.119319 2.409800 4.003694 2.621348 3.014326 4.411632 5.362606 3.949425 4.653705 3.424389 3.258308 3.240961 3.021752 4.383912 5.458259 4.357097 5.697136 6.105691 6.415834 5.850068 4.314033 4.767559 5.147618 6.363614 6.889754 6.340288 7.047666 1.721936 0.000000 3.349494 3.451001 3.218621 4.340294 3.529283 3.352539 3.876077 3.466367 4.061070 3.900374 4.254208 4.009104 2.793512 5.314347 5.995243 5.855825 7.172924 7.276451 7.834432 7.631765 5.669337 6.181072 6.555421 7.912326 8.230235 8.193261 8.546185 1.367307 2.711688 0.000000 3.226754 3.601322 3.259603 4.395014 4.062148 3.820874 4.398472 4.139873 4.897330 3.472692 4.910062 4.815907 3.741954 6.139462 6.922458 6.526451 7.858683 8.020796 8.566080 8.200671 6.229058 6.599279 7.201825 8.505888 8.828419 8.668282 9.206759 2.042635 2.740068 1.093736 0.000000 4.102803 4.413256 3.456557 5.424568 4.212848 3.257364 3.352880 3.653989 4.044599 4.743733 5.012928 4.739191 3.406262 5.997018 6.443170 6.764310 8.029504 8.026649 8.609635 8.622218 6.443449 6.958152 7.304766 8.665938 8.868264 9.084384 9.262229 2.609693 4.128200 1.456844 2.136563 0.000000 4.853437 4.966173 4.056128 5.994315 4.362358 3.331967 3.138689 3.522617 3.524121 5.678791 4.974749 4.584097 3.300244 5.689133 5.881167 6.668080 7.839151 7.749953 8.302893 8.579051 6.379915 6.999982 7.097486 8.450502 8.590410 9.025555 8.946836 3.268312 4.938112 2.562660 3.464335 1.413667 0.000000 4.599902 5.262994 3.795964 6.273239 5.282928 3.898046 3.810820 4.659929 5.150200 5.021991 6.255291 6.103268 4.802862 7.397540 7.856636 8.126526 9.407038 9.407698 10.005580 9.958375 7.634784 8.017139 8.586632 9.914760 10.061330 10.289683 10.567342 3.781420 5.064953 2.439879 2.525458 1.415524 2.413366 0.000000 4.976338 4.783939 4.354430 5.739117 3.953925 3.442204 3.390234 3.203642 2.965615 5.898464 4.289954 3.744655 2.532108 4.723021 4.826674 5.775724 6.890134 6.780499 7.307519 7.688567 5.680881 6.428101 6.257283 7.618813 7.800726 8.252248 8.036584 3.062302 4.732087 2.832903 3.885736 2.172274 1.088614 3.409220 0.000000 4.494027 5.291754 3.885425 6.219309 5.588927 4.358007 4.441309 5.166853 5.816806 4.681091 6.619717 6.542524 5.293440 7.875367 8.461715 8.462946 9.771795 9.826071 10.430022 10.220058 7.959061 8.259321 8.973931 10.279913 10.462027 10.547493 10.985486 3.957272 4.937521 2.607301 2.212418 2.162298 3.403468 1.092432 4.315216 0.000000 5.839036 6.120365 4.809971 7.181745 5.476912 4.003499 3.430775 4.424452 4.299043 6.640800 6.148282 5.818016 4.614951 6.852444 6.887041 7.916747 9.032971 8.889288 9.428080 9.831294 7.480029 8.041656 8.185512 9.488951 9.524621 10.133600 9.964474 4.649439 6.295789 3.817814 4.572599 2.444509 1.394748 2.777588 2.146062 3.869911 0.000000 5.637338 6.369027 4.602201 7.420869 6.240252 4.494806 4.065451 5.380803 5.714277 6.095783 7.227202 7.079203 5.787191 8.326302 8.635901 9.179177 10.422299 10.365244 10.957151 11.054774 8.578925 8.945460 9.508240 10.816126 10.873193 11.276774 11.443731 5.026410 6.398411 3.741392 3.914810 2.453863 2.794367 1.392562 3.882782 2.153206 2.411361 0.000000 6.586726 6.743749 5.548755 7.781625 5.915688 4.535712 3.862383 4.788512 4.416939 7.465397 6.436980 6.054545 4.975862 6.929937 6.777175 8.090552 9.108526 8.908986 9.410395 9.986840 7.692591 8.305217 8.275415 9.534471 9.524275 10.273522 9.925921 5.354287 7.021137 4.707536 5.551840 3.427692 2.151742 3.870552 2.457750 4.962879 1.092988 3.404305 0.000000 6.260572 7.139780 5.220720 8.168906 7.137614 5.292866 4.838716 6.298356 6.695466 6.577195 8.197155 8.105691 6.821434 9.380048 9.718162 10.197732 11.456023 11.407762 12.009874 12.056564 9.522432 9.816785 10.501297 11.791153 11.825492 12.216241 12.453552 5.928730 7.180896 4.592983 4.560710 3.437272 3.887175 2.154262 4.975622 2.473720 3.406310 1.092857 4.313602 0.000000 6.192418 6.749630 5.060199 7.830511 6.330168 4.544855 3.893356 5.285179 5.353861 6.834939 7.188143 6.965835 5.719439 8.097045 8.217480 9.095668 10.263797 10.142071 10.705211 11.006911 8.516638 8.962152 9.335606 10.628766 10.632849 11.212113 11.175182 5.389427 6.934896 4.291014 4.765637 2.841273 2.429929 2.419359 3.407104 3.406862 1.398610 1.399207 2.161589 2.165580 0.000000 7.136341 7.738466 5.930090 8.824817 7.276059 5.367958 4.578200 6.150280 6.137731 7.768221 8.133215 7.925433 6.715778 9.010986 9.042922 10.060035 11.193987 11.039879 11.593211 11.974850 9.419662 9.842056 10.217971 11.479885 11.425634 12.106891 12.006753 6.471933 8.020474 5.382828 5.830673 3.933684 3.419416 3.411993 4.305170 4.311461 2.167210 2.168808 2.495794 2.503475 1.092418 0.000000 2.331549 3.637245 1.341947 4.505654 4.098625 2.435378 2.755690 3.636230 4.570727 2.549600 5.512232 6.160568 5.811969 7.668502 8.343427 8.307446 9.725642 10.119818 10.110397 10.184247 6.402207 6.220112 7.669905 8.692892 8.576620 8.889361 9.605490 4.530360 4.941756 3.812040 3.584361 3.803888 4.551602 3.628131 5.111023 3.526086 5.046057 4.243382 5.877160 4.601628 4.920197 5.680917 0.000000 3.636303 4.824509 2.387742 5.751998 4.992323 2.824083 2.567638 4.182266 4.899368 3.956010 6.375306 6.957309 6.505142 8.430730 8.950070 9.221781 10.612580 10.934406 10.942222 11.170064 7.281139 7.128094 8.499670 9.517061 9.301446 9.829341 10.389512 5.445109 6.144654 4.565299 4.488158 4.091464 4.561582 3.669231 5.253271 3.787593 4.650744 3.793494 5.394577 4.017377 4.299638 4.845475 1.418604 0.000000 3.956485 5.031050 2.708565 5.911199 5.040395 2.827724 2.424951 4.129356 4.739944 4.378891 6.397518 7.103592 6.867419 8.537217 8.989514 9.390825 10.757209 11.125177 10.978773 11.358591 7.144058 6.896777 8.350259 9.263328 8.926604 9.619053 10.143053 6.004287 6.679177 5.286546 5.340290 4.806298 5.030678 4.571167 5.587567 4.816405 5.037103 4.591092 5.603271 4.868545 4.827885 5.263564 2.089465 1.103222 0.000000 4.075148 5.104255 2.751328 6.123272 5.078684 2.813550 2.310449 4.120033 4.686438 4.539757 6.370348 6.754728 6.085082 8.183523 8.609241 9.052214 10.410437 10.625920 10.769030 11.027478 7.426414 7.446534 8.560657 9.672280 9.508573 10.070572 10.467978 5.164467 6.143811 4.156022 4.230184 3.375134 3.709616 2.879979 4.509591 3.240129 3.630227 2.793698 4.399774 3.120852 3.201917 3.758799 2.090753 1.101079 1.803517 0.000000 4.341978 5.643439 3.258980 6.507295 5.970045 3.896435 3.656233 5.245970 5.992017 4.418943 7.371794 7.955331 7.439021 9.442689 9.996629 10.183107 11.586267 11.909510 11.951755 12.101809 8.259777 8.046855 9.505960 10.503657 10.286434 10.761369 11.402265 6.243836 6.846372 5.267067 5.006576 4.799260 5.397964 4.097106 6.183738 4.005659 5.390249 4.100865 6.176950 4.031533 4.792035 5.221787 2.018558 1.097370 1.792052 1.790490 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2018,-2.3909,1.0283;-.1254,-1.9132,.9346;2.1545,-2.0525,.0819;-.9477,-2.4372,1.4172;-.461,-1.2347,-.2324;1.7589,-1.3604,-1.1084;2.4579,-1.0948,-1.8955;.4617,-.9578,-1.201;.0872,-.3774,-2.0442;1.4985,-2.9767,1.8974;-1.7425,-.6094,-.3227;-1.8451,.7329,-.139;-.5428,1.8182,.3193;-3.12,1.5144,-.3557;-3.3201,2.2043,-1.3224;-3.9306,1.4178,.6967;-5.1588,2.1384,.6097;-4.9728,3.2176,.5033;-5.7453,1.7962,-.2563;-5.6976,1.9337,1.5423;-2.8476,-1.547,-.6439;-2.7176,-2.7506,-.6426;-3.9896,-.922,-.9661;-5.0849,-1.7521,-1.3489;-4.7902,-2.4265,-2.1659;-5.4316,-2.355,-.4971;-5.8763,-1.0699,-1.6818;.4937,.8299,1.4586;-.3397,-.1706,2.5853;1.8586,.8736,1.3894;2.3233,.3785,2.2468;2.8264,1.3233,.3977;2.5344,1.8714,-.8722;4.1894,1.0914,.7016;1.5018,2.0719,-1.1527;4.4415,.6565,1.6715;3.5513,2.1551,-1.7836;5.2039,1.3822,-.2069;3.2928,2.5762,-2.7586;6.245,1.1913,.0651;4.8911,1.9136,-1.4629;5.6818,2.1432,-2.1808;3.4205,-2.4329,.3128;4.3953,-2.2901,-.7078;4.1095,-2.8481,-1.6156;4.5655,-1.2316,-.9587;5.322,-2.7158,-.3026; 0.2912823 0.1155831 0.1009782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6638,2.8275,.5755;1.2103,1.581,.8951;.1403,3.0751,-.6902;1.8668,1.4292,1.7457;1.3063,.6519,-.1168;.3135,2.1071,-1.7259;-.0439,2.2557,-2.7402;.8714,.9105,-1.3821;.9754,.0876,-2.0894;.5916,3.5994,1.3406;1.7242,-.68,.2009;.7924,-1.6628,.2852;-.941,-1.4705,.0476;1.1023,-3.1155,.5568;.8746,-4.0089,-.2183;1.5587,-3.2853,1.7976;1.8293,-4.6287,2.1899;.9146,-5.2395,2.1544;2.5799,-5.0829,1.5256;2.2104,-4.5745,3.2166;3.198,-.8285,.3169;3.9523,.1115,.4372;3.6049,-2.1008,.2085;5.0136,-2.3242,.2151;5.5017,-1.7177,-.5621;5.4456,-2.0697,1.193;5.1456,-3.392,.0026;-1.324,.1398,.8553;-.5558,.4335,2.3564;-2.1747,1.0332,.2591;-2.4461,1.8419,.9443;-2.7105,1.222,-1.0796;-2.4733,.4058,-2.2107;-3.4806,2.3932,-1.2854;-1.8986,-.5134,-2.1076;-3.6727,3.0465,-.4313;-2.9605,.7594,-3.4688;-3.9745,2.739,-2.5404;-2.7571,.1078,-4.3225;-4.5671,3.6501,-2.6554;-3.7118,1.9258,-3.6484;-4.0943,2.191,-4.6366;-.4722,4.2485,-.8833;-.8173,4.656,-2.1991;.0758,4.7096,-2.8446;-1.5646,3.9841,-2.6467;-1.2497,5.6593,-2.0991; 0.000000 1.398068 0.000000 1.391875 2.426989 0.000000 2.184534 1.085195 3.409358 0.000000 2.371800 1.377107 2.749560 2.094610 0.000000 2.436894 2.819714 1.428245 3.863270 2.385863 0.000000 3.438277 3.904306 2.215378 4.945465 3.358169 1.085615 0.000000 2.747798 2.397908 2.387237 3.323096 1.362646 1.364325 2.119445 0.000000 3.834846 3.345554 3.402975 4.159648 2.078233 2.156005 2.482559 1.090052 0.000000 1.089194 2.157595 2.145349 2.549610 3.364908 3.421685 4.343047 3.836872 4.923907 0.000000 3.683421 2.420374 4.171760 2.618261 1.431648 3.670233 4.516064 2.400556 2.528956 4.571120 0.000000 4.501582 3.327064 4.881044 3.584405 2.404955 4.299565 5.020721 3.067244 2.955758 5.370810 1.356968 0.000000 4.618155 3.828653 4.730319 4.379032 3.095477 4.185459 4.739319 3.316280 3.266018 5.452088 2.784189 1.760132 0.000000 5.959260 4.709982 6.387829 4.759438 3.832624 5.754014 6.405810 4.474500 4.156766 6.779829 2.538730 1.510023 2.672212 0.000000 6.885627 5.709653 7.137591 5.866411 4.681886 6.324007 6.815370 5.055162 4.504749 7.771584 3.461110 2.400934 3.132210 1.204502 0.000000 6.297685 4.961541 6.975334 4.724767 4.385223 6.560739 7.339124 5.309137 5.179349 6.967314 3.060097 2.346682 3.550322 1.332948 2.248501 0.000000 7.717522 6.373427 8.396194 6.074240 5.786145 7.937384 8.672377 6.660249 6.425381 8.363945 4.422598 3.674150 4.715754 2.342052 2.663676 1.425450 0.000000 8.223945 6.942151 8.821790 6.748717 6.326207 8.330106 9.003024 7.094419 6.811171 8.882231 5.026008 4.037503 4.699731 2.664381 2.673165 2.088386 1.100461 0.000000 8.194455 6.832372 8.798528 6.554680 6.099806 8.210021 8.884616 6.877036 6.509748 8.909018 4.676796 4.053460 5.256485 2.644277 2.665063 2.085251 1.100508 1.786960 0.000000 8.009808 6.654310 8.835383 6.190726 6.264511 8.524650 9.338983 7.281822 7.170349 8.541247 4.949491 4.368208 5.441384 3.229664 3.728636 2.024886 1.096453 1.802678 1.804033 0.000000 4.455998 3.176665 5.059847 2.985090 2.441002 4.594686 5.419239 3.365041 3.401417 5.239093 1.485852 2.546459 4.197204 3.111291 3.974911 3.303904 4.452369 5.296040 4.465772 4.839038 0.000000 4.267379 3.144466 4.958402 2.792418 2.756907 4.680033 5.537472 3.666078 3.904692 4.927096 2.376285 3.627176 5.157417 4.306973 5.184538 4.372359 5.481632 6.388222 5.481725 5.719871 1.211151 0.000000 5.750913 4.445337 6.292920 4.224238 3.600947 5.681672 6.402167 4.366859 4.121165 6.546282 2.357061 2.847470 4.592224 2.722848 3.358242 2.848704 3.670062 4.569041 3.417370 4.136703 1.340128 2.250976 0.000000 6.752131 5.493466 7.329489 5.131529 4.765693 6.744999 7.435597 5.492894 5.237859 7.477318 3.677485 4.273314 6.017834 4.005110 4.489696 3.919701 4.398926 5.390904 3.905200 4.682989 2.354520 2.666114 1.426322 0.000000 6.734920 5.605468 7.192533 5.333044 4.838933 6.549895 7.161431 5.386963 5.106827 7.483421 3.991104 4.785306 6.476240 4.749791 5.174748 4.855193 5.434586 6.389420 4.921397 5.768247 2.621117 2.597174 2.082922 1.100113 0.000000 6.872433 5.599503 7.626403 5.035414 5.124157 7.232165 8.019599 6.036187 5.950722 7.464764 4.094439 4.758379 6.516123 4.512460 5.161982 4.117146 4.540942 5.612672 4.171578 4.564574 2.712888 2.749306 2.087632 1.098868 1.790925 0.000000 7.687489 6.404213 8.207096 6.085421 5.577442 7.521746 8.145574 6.220690 5.820210 8.450401 4.370380 4.692584 6.382837 4.090385 4.320920 4.012348 4.160737 5.093607 3.429467 4.510345 3.234699 3.726549 2.020739 1.096730 1.802521 1.804283 0.000000 3.354587 2.915731 3.626033 3.554817 2.850517 3.635088 4.363813 3.227891 3.736424 3.984209 3.223617 2.837878 1.841823 4.071078 4.816511 4.574881 5.870553 5.969639 6.554900 6.347642 4.655797 5.292905 5.452769 6.829825 7.214568 7.129081 7.419997 0.000000 3.223391 2.563463 4.091935 2.689482 3.103462 4.496842 5.436674 4.029905 4.714744 3.517340 3.329247 3.240605 3.017309 4.310827 5.330098 4.314203 5.598367 5.863929 6.399453 5.785434 4.454581 4.910132 5.324170 6.573250 7.059635 6.605762 7.258093 1.711632 0.000000 3.372902 3.487530 3.229428 4.324427 3.521890 3.359224 3.876905 3.462245 4.041346 3.925208 4.259077 4.009099 2.799197 5.295269 5.911824 5.912272 7.198423 7.244540 7.849659 7.708574 5.686438 6.198488 6.574815 7.933841 8.195690 8.280658 8.557730 1.370123 2.716444 0.000000 3.283097 3.666037 3.298687 4.406129 4.077016 3.849086 4.417798 4.157536 4.897648 3.531795 4.929871 4.817154 3.747184 6.108810 6.827209 6.561595 7.854862 7.931267 8.576196 8.247182 6.275411 6.647611 7.259499 8.575252 8.837852 8.811436 9.268966 2.040584 2.747893 1.094086 0.000000 4.086876 4.404649 3.422283 5.383039 4.169664 3.216386 3.307023 3.608085 3.986457 4.734227 4.992358 4.738684 3.413409 6.002494 6.399819 6.842544 8.095079 8.084044 8.632914 8.733376 6.408215 6.922898 7.251496 8.597289 8.737838 9.084147 9.174846 2.614808 4.131645 1.454268 2.133131 0.000000 4.844499 4.959487 4.033341 5.961349 4.327864 3.300843 3.099122 3.482625 3.465489 5.674897 4.961282 4.601523 3.311873 5.731033 5.888010 6.778543 7.951395 7.899520 8.343939 8.729057 6.330626 6.956088 7.005781 8.330205 8.415999 8.967897 8.796035 3.285098 4.953369 2.565686 3.466523 1.414823 0.000000 4.563738 5.236326 3.732311 6.221920 5.226087 3.830316 3.734508 4.598711 5.081155 4.993358 6.224447 6.097265 4.811921 7.398872 7.816261 8.194199 9.464652 9.455594 10.026131 10.060004 7.586245 7.963802 8.522456 9.831452 9.904814 10.282875 10.466079 3.782977 5.065312 2.437278 2.519016 1.416717 2.412558 0.000000 4.992709 4.802982 4.363899 5.727179 3.948747 3.450503 3.392367 3.197950 2.936205 5.916660 4.299054 3.779988 2.545165 4.782877 4.845497 5.906554 7.021512 6.958094 7.357806 7.856421 5.652725 6.410923 6.178427 7.513513 7.655312 8.200820 7.896817 3.087989 4.756790 2.840745 3.893757 2.174338 1.089037 3.409892 0.000000 4.457165 5.267875 3.821792 6.167766 5.533771 4.295087 4.373090 5.110288 5.753980 4.650720 6.588816 6.528996 5.300448 7.857979 8.396564 8.510410 9.800563 9.817700 10.440842 10.295486 7.923502 8.216371 8.936818 10.232964 10.338472 10.580967 10.927208 3.952247 4.930937 2.602667 2.201786 2.162125 3.402585 1.092266 4.316289 0.000000 5.811125 6.092175 4.764234 7.137452 5.427042 3.946226 3.358006 4.365872 4.224342 6.619165 6.122521 5.834746 4.627732 6.908516 6.928997 8.032337 9.164890 9.089793 9.474842 9.994162 7.401378 7.966418 8.050345 9.309484 9.284076 10.019917 9.746448 4.664737 6.310448 3.819683 4.572944 2.446395 1.394713 2.776212 2.144896 3.868380 0.000000 5.588446 6.326644 4.524128 7.362633 6.173875 4.410180 3.965236 5.307402 5.633367 6.054072 7.188896 7.077021 5.798309 8.345277 8.627957 9.258948 10.504483 10.469129 10.985252 11.175160 8.505121 8.865951 9.403631 10.677829 10.657178 11.216117 11.279754 5.031099 6.401728 3.739871 3.909499 2.456247 2.793943 1.392401 3.882698 2.152665 2.410215 0.000000 6.564325 6.718243 5.513037 7.742794 5.873280 4.490873 3.805095 4.738877 4.349584 7.448224 6.415978 6.079959 4.988717 7.006694 6.854348 8.221703 9.267270 9.166611 9.467217 10.170493 7.606899 8.226300 8.116908 9.321470 9.256463 10.121636 9.664805 5.372574 7.039868 4.710316 5.553643 3.429303 2.151563 3.869208 2.455374 4.961392 1.093031 3.403113 0.000000 6.203038 7.089840 5.133439 8.105441 7.066129 5.202420 4.734024 6.221303 6.612928 6.525534 8.154071 8.099297 6.831929 9.393337 9.706313 10.269113 11.529500 11.498198 12.034348 12.167923 9.444036 9.729688 10.395024 11.650003 11.600722 12.156519 12.287903 5.929956 7.180189 4.589762 4.552567 3.438846 3.886750 2.153425 4.975533 2.471994 3.405735 1.092883 4.313126 0.000000 6.148191 6.707417 4.991020 7.775882 6.267034 4.464465 3.793002 5.212751 5.270541 6.797802 7.152433 6.974177 5.733437 8.140920 8.247511 9.197434 10.380311 10.315899 10.746025 11.155889 8.429413 8.872558 9.199073 10.446130 10.377314 11.102280 10.957247 5.401323 6.945847 4.292794 4.764648 2.845459 2.431252 2.419922 3.407544 3.406941 1.398962 1.399317 2.161171 2.165882 0.000000 7.085928 7.688336 5.855524 8.766376 7.208551 5.282742 4.472805 6.073705 6.050935 7.724475 8.093147 7.934481 6.729881 9.062885 9.091235 10.165902 11.322482 11.243644 11.637310 12.132329 9.318377 9.737339 10.058439 11.264110 11.133855 11.964412 11.750197 6.484005 8.031900 5.384531 5.829620 3.937756 3.420421 3.412952 4.304728 4.312055 2.167639 2.169918 2.495243 2.505533 1.092308 0.000000 2.331922 3.620654 1.337684 4.509079 4.084870 2.431717 2.757324 3.632742 4.567647 2.549231 5.503652 6.157021 5.813240 7.666981 8.392960 8.250467 9.671960 10.058532 10.109088 10.092120 6.378662 6.199638 7.624208 8.631434 8.449089 8.902356 9.524824 4.541969 5.005698 3.813335 3.609438 3.769331 4.531309 3.557321 5.119550 3.448458 5.005034 4.158201 5.847609 4.501852 4.851363 5.607127 0.000000 3.638065 4.810488 2.386027 5.760116 4.987803 2.828355 2.579179 4.189068 4.908733 3.953573 6.379044 6.977856 6.526612 8.466201 9.048021 9.202332 10.605347 10.948678 10.966317 11.121967 7.247947 7.095944 8.426533 9.410174 9.123268 9.796213 10.255430 5.475527 6.216935 4.583597 4.522468 4.077861 4.561363 3.612240 5.282054 3.724000 4.624748 3.709271 5.381180 3.909070 4.234619 4.770270 1.420041 0.000000 3.947791 5.006019 2.705053 5.919466 5.041777 2.842709 2.458994 4.147925 4.768858 4.360517 6.406247 7.135615 6.898699 8.593933 9.140444 9.363058 10.752887 11.165941 11.011879 11.291062 7.100236 6.851304 8.255716 9.122385 8.715513 9.544406 9.972197 6.044087 6.762692 5.311602 5.379509 4.800130 5.042035 4.521638 5.632150 4.758210 5.021196 4.514471 5.602296 4.766040 4.768775 5.190747 2.087977 1.103288 0.000000 4.084827 5.100882 2.749678 6.131526 5.074000 2.810365 2.304010 4.120746 4.684489 4.549201 6.377990 6.785226 6.115612 8.232842 8.702596 9.074731 10.444686 10.689813 10.807171 11.039822 7.390949 7.412407 8.479466 9.552860 9.316032 10.026682 10.317543 5.205763 6.217330 4.186107 4.273309 3.376055 3.717519 2.838241 4.542020 3.198580 3.608754 2.714636 4.388176 3.021099 3.138566 3.684330 2.091102 1.100024 1.804517 0.000000 4.339796 5.625759 3.255045 6.510722 5.961259 3.898910 3.667389 5.250248 5.999601 4.411855 7.370296 7.966762 7.452405 9.464899 10.075988 10.152711 11.563711 11.897966 11.966605 12.039909 8.228667 8.017009 9.439880 10.407756 10.117536 10.742576 11.280220 6.260879 6.902321 5.274227 5.026552 4.781513 5.395303 4.038215 6.206807 3.934341 5.367738 4.018419 6.167309 3.918183 4.733077 5.153664 2.018149 1.097144 1.793003 1.790406 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1914,-2.2985,1.1906;-.1244,-1.8506,1.0402;2.1572,-2.0147,.2293;-.9544,-2.2708,1.5989;-.4479,-1.2156,-.1381;1.7674,-1.407,-1.003;2.4683,-1.19,-1.8032;.4697,-1.0033,-1.1229;.1016,-.4662,-1.9971;1.4834,-2.8268,2.0972;-1.741,-.6159,-.2714;-1.8627,.7292,-.1398;-.5568,1.8595,.1995;-3.154,1.4929,-.3112;-3.3377,2.3218,-1.1656;-4.0151,1.2052,.6647;-5.2514,1.9145,.6418;-5.0843,2.9976,.7419;-5.7877,1.7284,-.301;-5.8326,1.5394,1.4926;-2.8092,-1.5821,-.6363;-2.6814,-2.7822,-.535;-3.897,-.9894,-1.1477;-4.9354,-1.8502,-1.6116;-4.5378,-2.5731,-2.3393;-5.393,-2.3972,-.7757;-5.6721,-1.1944,-2.0912;.4894,.9732,1.4291;-.3454,.1247,2.6591;1.8558,1.0053,1.3331;2.3274,.6,2.2333;2.816,1.343,.2944;2.5256,1.8056,-1.0108;4.1781,1.1012,.5997;1.4967,2.0204,-1.2957;4.431,.7357,1.5974;3.5385,1.9895,-1.9517;5.1889,1.2951,-.3382;3.2797,2.3456,-2.9521;6.2278,1.0996,-.0609;4.8759,1.7358,-1.6289;5.6629,1.8888,-2.3708;3.4175,-2.3724,.4999;4.3997,-2.3245,-.5246;4.1155,-2.9652,-1.3766;4.5724,-1.2945,-.8702;5.322,-2.7124,-.0745; 0.2899162 0.1150922 0.1018746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6993,2.8554,.5414;1.2481,1.6058,.8666;.1644,3.0945,-.7197;1.9211,1.4662,1.7077;1.337,.668,-.1447;.3196,2.1143,-1.7486;-.0467,2.2569,-2.7605;.8808,.9195,-1.4042;.9761,.0924,-2.1078;.6377,3.6333,1.3014;1.7508,-.6628,.1767;.8201,-1.6499,.2539;-.9166,-1.452,.0537;1.1562,-3.1029,.4838;1.059,-3.9579,-.3591;1.4847,-3.3288,1.7572;1.7588,-4.684,2.1041;.8787,-5.3199,1.9252;2.5988,-5.0745,1.5098;2.0148,-4.6795,3.1703;3.2214,-.8139,.3231;3.9845,.1238,.3947;3.6145,-2.0956,.3211;5.0199,-2.3302,.3694;5.5228,-1.8288,-.4714;5.4467,-1.9616,1.3123;5.1428,-3.4171,.2896;-1.276,.1661,.8523;-.4812,.4692,2.341;-2.1386,1.0572,.2698;-2.3936,1.8718,.9541;-2.7088,1.2315,-1.057;-2.4928,.406,-2.1855;-3.4956,2.393,-1.2538;-1.9077,-.5071,-2.0872;-3.6725,3.0524,-.4011;-3.0156,.7421,-3.4341;-4.0255,2.7209,-2.4988;-2.8279,.084,-4.2864;-4.63,3.6249,-2.6075;-3.783,1.8992,-3.6052;-4.194,2.1506,-4.5856;-.4407,4.2717,-.9183;-.8295,4.654,-2.2291;.0427,4.7043,-2.9032;-1.5848,3.9696,-2.643;-1.2669,5.6556,-2.1326; 0.000000 1.403056 0.000000 1.390515 2.430406 0.000000 2.187059 1.086228 3.410228 0.000000 2.379528 1.382010 2.755614 2.099882 0.000000 2.436682 2.821311 1.429521 3.864042 2.387334 0.000000 3.437601 3.905915 2.216076 4.945942 3.358840 1.085577 0.000000 2.750644 2.400473 2.390061 3.326396 1.362982 1.364225 2.118629 0.000000 3.837858 3.348302 3.405646 4.163897 2.077335 2.155972 2.481447 1.090067 0.000000 1.089311 2.161626 2.144590 2.551239 3.372441 3.422179 4.343057 3.839843 4.927027 0.000000 3.690047 2.423842 4.175787 2.627801 1.430217 3.669767 4.514736 2.399931 2.527681 4.578267 0.000000 4.516058 3.340347 4.887365 3.610476 2.408016 4.292896 5.010033 3.058460 2.938865 5.389125 1.358852 0.000000 4.626278 3.833615 4.736752 4.393584 3.100358 4.182654 4.736274 3.313548 3.261793 5.461945 2.784348 1.759271 0.000000 5.976136 4.725163 6.390621 4.791631 3.827239 5.736105 6.379697 4.451982 4.118088 6.805488 2.530255 1.509081 2.684568 0.000000 6.881967 5.700229 7.118016 5.868154 4.639200 6.272846 6.753741 4.991248 4.412391 7.782121 3.409302 2.399964 3.217573 1.204527 0.000000 6.351379 5.019926 7.009780 4.815056 4.428735 6.578418 7.345440 5.329839 5.186649 7.028274 3.110715 2.349640 3.491486 1.334371 2.248520 0.000000 7.772250 6.430707 8.427393 6.165072 5.820576 7.945535 8.666077 6.669191 6.416097 8.430858 4.459277 3.675716 4.669893 2.342725 2.661674 1.425493 0.000000 8.293503 7.015821 8.849094 6.869057 6.352081 8.311177 8.956535 7.072054 6.750295 8.978111 5.050350 4.033080 4.656789 2.658825 2.665634 2.087986 1.100463 0.000000 8.211556 6.845752 8.810740 6.578644 6.107852 8.215264 8.887294 6.882636 6.512792 8.928352 4.686095 4.058270 5.253624 2.649692 2.666600 2.085619 1.100529 1.786512 0.000000 8.088057 6.737931 8.887654 6.317993 6.328041 8.557123 9.356156 7.318473 7.190770 8.630875 5.016478 4.371687 5.359349 3.231075 3.727042 2.025347 1.096466 1.803061 1.803925 0.000000 4.457868 3.169230 5.070299 2.967581 2.442492 4.613715 5.442307 3.386213 3.430953 5.235492 1.485613 2.543661 4.195543 3.087218 3.876379 3.376104 4.504367 5.325348 4.466436 4.950324 0.000000 4.275047 3.147495 4.965902 2.789877 2.756181 4.689081 5.545850 3.674570 3.913302 4.933554 2.378239 3.630396 5.159479 4.291811 5.078148 4.475099 5.566970 6.451560 5.494217 5.886900 1.211106 0.000000 5.749727 4.426884 6.318464 4.180451 3.611267 5.732598 6.468741 4.420427 4.200856 6.530136 2.355237 2.830553 4.584326 2.661680 3.234414 2.849473 3.650026 4.522613 3.364338 4.165773 1.340624 2.251255 0.000000 6.751857 5.474034 7.361289 5.079922 4.776697 6.806719 7.517152 5.553172 5.325083 7.458925 3.674814 4.256122 6.009322 3.941866 4.343802 3.926955 4.379981 5.339335 3.833220 4.732333 2.352816 2.663596 1.425642 0.000000 6.799558 5.644406 7.280991 5.345774 4.884848 6.652246 7.276844 5.474624 5.200069 7.539353 4.000990 4.761723 6.471731 4.647956 4.946874 4.850104 5.380827 6.284885 4.796877 5.804723 2.637734 2.632332 2.083494 1.100567 0.000000 6.807024 5.527431 7.589152 4.933073 5.091848 7.229707 8.034971 6.043775 5.991768 7.377618 4.078736 4.756371 6.506489 4.516351 5.102026 4.214805 4.651740 5.702667 4.223704 4.755721 2.692138 2.707167 2.087443 1.098740 1.790286 0.000000 7.691074 6.382054 8.258547 6.019662 5.600060 7.616653 8.272137 6.311847 5.951853 8.427811 4.370902 4.670188 6.374427 4.003718 4.170256 3.942564 4.043407 4.947643 3.272350 4.435860 3.235666 3.727015 2.020679 1.096718 1.801707 1.804651 0.000000 3.351202 2.905845 3.622283 3.555717 2.841377 3.620185 4.351404 3.211028 3.720135 3.985638 3.210086 2.837115 1.839885 4.091202 4.891523 4.544750 5.856697 5.990777 6.550587 6.299377 4.633245 5.280535 5.414241 6.789864 7.208001 7.066295 7.372706 0.000000 3.213458 2.540962 4.083709 2.676987 3.086096 4.480216 5.423093 4.010492 4.696524 3.513473 3.308660 3.246501 3.018611 4.346295 5.409409 4.316291 5.623998 5.961118 6.396062 5.781578 4.407700 4.883666 5.237638 6.479639 7.017026 6.488959 7.137304 1.714547 0.000000 3.370551 3.482361 3.230031 4.326174 3.521784 3.351717 3.872727 3.455106 4.035524 3.925320 4.253729 4.010252 2.799324 5.311151 5.980926 5.880298 7.177490 7.246458 7.847191 7.653309 5.677451 6.195110 6.560534 7.920088 8.220432 8.230187 8.546263 1.370199 2.717045 0.000000 3.271642 3.652493 3.292371 4.398778 4.071119 3.837304 4.410733 4.146100 4.888452 3.523092 4.919820 4.818757 3.747038 6.129501 6.901512 6.537058 7.845037 7.960604 8.572314 8.201551 6.256184 6.636954 7.227613 8.541578 8.854180 8.734605 9.231037 2.041812 2.747379 1.094028 0.000000 4.099593 4.415568 3.440834 5.397629 4.185442 3.229297 3.322590 3.619727 3.997495 4.746562 4.999769 4.740568 3.412728 6.008257 6.450777 6.804514 8.058866 8.042590 8.632739 8.667279 6.423001 6.937902 7.276794 8.628522 8.801518 9.073049 9.223312 2.614083 4.133957 1.454667 2.134056 0.000000 4.860557 4.974874 4.054281 5.980280 4.347539 3.319443 3.120866 3.500735 3.483962 5.689857 4.972970 4.599147 3.309206 5.723036 5.915621 6.731617 7.898462 7.813467 8.343614 8.652475 6.358727 6.978056 7.059738 8.393703 8.496036 8.993084 8.890714 3.281248 4.953765 2.564832 3.466406 1.414750 0.000000 4.586161 5.255279 3.764616 6.242551 5.249673 3.857167 3.766040 4.620164 5.100790 5.015092 6.237614 6.102611 4.810868 7.406952 7.866241 8.161366 9.432275 9.419519 10.027047 9.997799 7.608405 7.988624 8.554517 9.871924 9.988297 10.271811 10.524254 3.784306 5.070455 2.438640 2.522042 1.416627 2.412824 0.000000 5.001208 4.811248 4.374336 5.740600 3.960070 3.456448 3.399459 3.205785 2.945542 5.924924 4.305085 3.771854 2.541368 4.768193 4.867785 5.852333 6.961101 6.857517 7.355811 7.774031 5.675478 6.424657 6.230353 7.572917 7.718156 8.231561 7.989152 3.081040 4.753587 2.838301 3.891666 2.173831 1.088940 3.409737 0.000000 4.476577 5.283248 3.850348 6.184831 5.553981 4.316598 4.398437 5.127216 5.769319 4.670551 6.599171 6.536354 5.300198 7.873267 8.457768 8.483855 9.778986 9.809190 10.441660 10.241248 7.937213 8.236552 8.951216 10.252999 10.410846 10.546847 10.956372 3.955419 4.937277 2.604612 2.205913 2.162190 3.402888 1.092386 4.316011 0.000000 5.837029 6.117286 4.797296 7.164741 5.456279 3.980877 3.400399 4.397021 4.256214 6.643119 6.142480 5.833931 4.624375 6.894794 6.938861 7.985923 9.105483 8.979685 9.476114 9.915462 7.445653 8.002761 8.130918 9.406057 9.396363 10.072162 9.885565 4.661684 6.312627 3.819374 4.573814 2.446233 1.394713 2.776608 2.145270 3.868907 0.000000 5.619991 6.354572 4.567260 7.391308 6.205880 4.450917 4.014279 5.339945 5.663814 6.084375 7.209266 7.082417 5.796069 8.346482 8.662414 9.223666 10.463231 10.405645 10.987251 11.108131 8.542585 8.903833 9.461507 10.749833 10.769434 11.232666 11.380183 5.031613 6.407512 3.740844 3.912408 2.455832 2.793983 1.392322 3.882647 2.152902 2.410501 0.000000 6.590100 6.744137 5.544207 7.771304 5.902689 4.524300 3.845107 4.770712 4.383776 7.472089 6.437541 6.076878 4.984950 6.984649 6.846117 8.171434 9.198481 9.029154 9.468721 10.086922 7.658209 8.265857 8.214894 9.438882 9.378064 10.198011 9.835162 5.368613 7.041183 4.709778 5.554145 3.429268 2.151708 3.869624 2.456234 4.961938 1.093050 3.403397 0.000000 6.237685 7.120291 5.179890 8.136235 7.100283 5.245781 4.785528 6.255883 6.645118 6.559602 8.176231 8.106416 6.829859 9.396841 9.742652 10.236954 11.491537 11.441163 12.036952 12.103711 9.483457 9.771452 10.453343 11.723691 11.721156 12.170183 12.389147 5.931547 7.187411 4.591234 4.556322 3.438579 3.886807 2.153443 4.975492 2.472414 3.405923 1.092896 4.313267 0.000000 6.180587 6.737617 5.033586 7.807159 6.301246 4.508289 3.847251 5.249309 5.306262 6.828268 7.175622 6.976850 5.730167 8.132476 8.263629 9.156241 10.327015 10.219172 10.748187 11.081568 8.476677 8.915504 9.278837 10.543968 10.503179 11.147853 11.095152 5.399855 6.950138 4.292933 4.766455 2.844855 2.431011 2.419895 3.407570 3.407186 1.398937 1.399396 2.161231 2.165907 0.000000 7.122243 7.722644 5.901802 8.801592 7.246468 5.331230 4.532310 6.114728 6.091455 7.758891 8.120009 7.937509 6.726305 9.051109 9.097816 10.124354 11.264987 11.132371 11.640349 12.056217 9.373936 9.787700 10.152689 11.380828 11.277302 12.026511 11.913923 6.482557 8.036744 5.384727 5.831602 3.937176 3.420220 3.412856 4.304940 4.312242 2.167563 2.169872 2.495229 2.505332 1.092330 0.000000 2.331533 3.625597 1.338442 4.510549 4.092101 2.433491 2.758306 3.635901 4.570461 2.549050 5.509153 6.166700 5.825090 7.674713 8.383781 8.284528 9.704515 10.090783 10.123518 10.142470 6.388668 6.205768 7.650015 8.663753 8.542776 8.859487 9.578713 4.548444 5.008363 3.824545 3.616488 3.795528 4.556368 3.601949 5.133724 3.492672 5.041563 4.213483 5.880428 4.563084 4.900954 5.659941 0.000000 3.639735 4.815744 2.387116 5.764254 4.992674 2.828700 2.577052 4.189549 4.907516 3.957162 6.380765 6.973159 6.519372 8.454189 9.012671 9.218031 10.614854 10.938659 10.971636 11.151585 7.267813 7.112086 8.474033 9.473424 9.244872 9.782524 10.351544 5.462209 6.206455 4.571152 4.507777 4.076663 4.562268 3.629258 5.274456 3.740296 4.640513 3.744866 5.395460 3.955518 4.266873 4.810394 1.419702 0.000000 3.964155 5.026431 2.715530 5.939220 5.057324 2.849237 2.453214 4.156275 4.772250 4.379467 6.419450 7.137710 6.896639 8.582843 9.085118 9.398425 10.777720 11.157801 11.028778 11.350434 7.138873 6.884425 8.330205 9.217708 8.867177 9.560743 10.107530 6.036372 6.761086 5.303514 5.370031 4.799921 5.041772 4.536726 5.623959 4.774105 5.033332 4.543934 5.612558 4.804827 4.795587 5.225060 2.088197 1.103416 0.000000 4.074123 5.092150 2.743082 6.122657 5.067439 2.805141 2.304941 4.113020 4.677375 4.539918 6.366772 6.764127 6.092007 8.204321 8.663199 9.058190 10.421137 10.641017 10.795564 11.025342 7.401256 7.418548 8.520824 9.611595 9.426282 10.013220 10.412658 5.174847 6.189590 4.156118 4.241954 3.357972 3.705839 2.840210 4.522641 3.197845 3.618026 2.745380 4.398184 3.064879 3.169371 3.726991 2.091568 1.100072 1.804458 0.000000 4.342455 5.632155 3.256402 6.516328 5.967241 3.899380 3.665233 5.251070 5.998427 4.416968 7.372992 7.963660 7.444470 9.456669 10.048568 10.169634 11.576354 11.896607 11.972691 12.070783 8.247965 8.035237 9.483074 10.466868 10.240855 10.721958 11.369438 6.248510 6.894139 5.260833 5.011392 4.775808 5.391074 4.047681 6.196065 3.944826 5.375324 4.044245 6.173943 3.957193 4.754986 5.183594 2.017988 1.097156 1.792643 1.789956 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1975,-2.3513,1.1163;-.1227,-1.8953,.9833;2.1602,-2.0406,.1623;-.9507,-2.3417,1.5265;-.45,-1.2269,-.1812;1.7685,-1.3885,-1.048;2.4677,-1.1496,-1.8433;.471,-.9809,-1.1553;.1026,-.4179,-2.013;1.4902,-2.9084,2.0054;-1.7392,-.6177,-.2933;-1.8556,.728,-.145;-.5516,1.8422,.2461;-3.146,1.4847,-.3441;-3.3609,2.215,-1.2776;-3.974,1.3108,.6877;-5.2011,2.0345,.637;-5.0154,3.1188,.607;-5.7805,1.7542,-.2557;-5.7499,1.7674,1.5479;-2.8237,-1.5711,-.6425;-2.6898,-2.7744,-.6117;-3.9478,-.9567,-1.0377;-5.0125,-1.7977,-1.4755;-4.6788,-2.4414,-2.3035;-5.3748,-2.4311,-.6541;-5.8044,-1.1209,-1.8183;.4897,.9081,1.4412;-.3494,.0166,2.6415;1.8567,.9454,1.356;2.3243,.5063,2.2422;2.8215,1.3315,.338;2.5337,1.8401,-.9504;4.1844,1.0967,.6447;1.504,2.0528,-1.2334;4.435,.6973,1.6301;3.5507,2.0736,-1.876;5.199,1.3406,-.2771;3.2942,2.4643,-2.8641;6.2385,1.1488,.0003;4.889,1.826,-1.5525;5.6792,2.0184,-2.2817;3.42,-2.4157,.4146;4.4068,-2.3052,-.6001;4.1379,-2.9099,-1.483;4.5665,-1.258,-.8969;5.3326,-2.6998,-.1631; 0.2903046 0.1150734 0.1013033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7389,2.8719,.5113;1.2943,1.6324,.8165;.1893,3.1144,-.7495;1.899,1.4498,1.6966;1.328,.6715,-.1657;.3171,2.1251,-1.7671;-.0566,2.264,-2.7769;.8576,.9187,-1.4185;.9193,.0813,-2.1134;.6947,3.6517,1.2706;1.7338,-.665,.1562;.798,-1.6498,.234;-.9384,-1.4515,.0727;1.1547,-3.0996,.4514;1.055,-3.9495,-.3952;1.5235,-3.3224,1.7154;1.8234,-4.674,2.0508;.9541,-5.324,1.8692;2.6682,-5.0468,1.4514;2.0829,-4.6736,3.1162;3.1983,-.8245,.3169;3.9705,.1019,.433;3.583,-2.1106,.2992;4.9781,-2.3558,.4444;5.5448,-1.8998,-.3828;5.3531,-1.9471,1.3927;5.0941,-3.446,.4191;-1.2863,.1725,.8862;-.5358,.4255,2.3974;-2.1437,1.0657,.2903;-2.4049,1.8786,.9747;-2.7035,1.2372,-1.0387;-2.4877,.4092,-2.1668;-3.492,2.3984,-1.244;-1.9073,-.5066,-2.0667;-3.6717,3.0604,-.3935;-3.0097,.7406,-3.4173;-4.0207,2.7212,-2.4902;-2.8215,.0781,-4.2662;-4.627,3.6239,-2.6016;-3.777,1.8966,-3.5951;-4.1875,2.1438,-4.5766;-.3856,4.302,-.9475;-.8392,4.6618,-2.2448;.0026,4.71,-2.9569;-1.606,3.9655,-2.6135;-1.281,5.6607,-2.1424; 0.000000 1.392061 0.000000 1.396596 2.422760 0.000000 2.184777 1.083362 3.417285 0.000000 2.376338 1.374495 2.757807 2.097634 0.000000 2.434442 2.805839 1.424962 3.867313 2.387391 0.000000 3.437242 3.890586 2.212270 4.949780 3.357372 1.085678 0.000000 2.748231 2.386464 2.390665 3.327241 1.360844 1.367170 2.119198 0.000000 3.835213 3.336349 3.404846 4.165263 2.075853 2.158661 2.481271 1.089973 0.000000 1.089327 2.154810 2.150529 2.545659 3.368328 3.420580 4.344233 3.837534 4.924396 0.000000 3.691271 2.430525 4.182117 2.621582 1.433369 3.673048 4.515327 2.399089 2.524255 4.577747 0.000000 4.530497 3.370221 4.902572 3.599825 2.414303 4.299504 5.011365 3.054736 2.919255 5.402846 1.360691 0.000000 4.658019 3.879278 4.774443 4.370979 3.114545 4.213516 4.764775 3.326737 3.252666 5.490431 2.786740 1.755051 0.000000 5.986187 4.748120 6.402164 4.775085 3.825132 5.737672 6.376293 4.441986 4.092900 6.816344 2.519815 1.508780 2.690770 0.000000 6.888583 5.716944 7.125580 5.851541 4.634724 6.271200 6.746549 4.978513 4.383868 7.789937 3.398901 2.398084 3.229921 1.203753 0.000000 6.358827 5.040941 7.020605 4.786991 4.419047 6.577191 7.340723 5.315260 5.158568 7.037290 3.088201 2.349199 3.501389 1.335491 2.251116 0.000000 7.777331 6.447863 8.436360 6.134517 5.807995 7.941943 8.658992 6.651894 6.385300 8.438066 4.435042 3.674033 4.682423 2.341883 2.664306 1.424533 0.000000 8.310368 7.043836 8.868440 6.841537 6.342409 8.313735 8.954653 7.056169 6.714173 8.999391 5.024739 4.024688 4.669579 2.645461 2.650839 2.086661 1.100511 0.000000 8.204325 6.848545 8.808750 6.546555 6.091759 8.205048 8.874159 6.863050 6.485680 8.921401 4.663721 4.064402 5.275773 2.661268 2.686295 2.086478 1.100852 1.785867 0.000000 8.094832 6.758462 8.898485 6.288494 6.317499 8.555004 9.350792 7.303356 7.163301 8.639723 4.995220 4.370552 5.364028 3.231191 3.729747 2.025056 1.096527 1.803354 1.803767 0.000000 4.444046 3.148224 5.070157 2.960464 2.443111 4.620025 5.450221 3.395446 3.452651 5.216706 1.481890 2.539562 4.191016 3.061104 3.855676 3.316660 4.440219 5.262241 4.404061 4.888365 0.000000 4.256994 3.106691 4.977064 2.775730 2.768662 4.720282 5.585315 3.712824 3.974224 4.902392 2.380663 3.629411 5.161357 4.263622 5.059605 4.399774 5.480560 6.371902 5.407590 5.793814 1.211603 0.000000 5.740939 4.417655 6.318025 4.179098 3.611202 5.733819 6.468840 4.422050 4.209550 6.518407 2.351491 2.823616 4.574729 2.626399 3.202255 2.777700 3.568692 4.438673 3.284179 4.093323 1.342477 2.250119 0.000000 6.730771 5.441908 7.367581 5.052816 4.781177 6.833328 7.554330 5.583118 5.381096 7.424255 3.669776 4.244556 5.996712 3.895137 4.316929 3.805771 4.231643 5.199301 3.686659 4.570914 2.351328 2.656203 1.423950 0.000000 6.831131 5.655204 7.345615 5.369856 4.943658 6.741277 7.378650 5.566522 5.321191 7.554847 4.042148 4.793268 6.514597 4.626969 4.935586 4.753654 5.240978 6.153966 4.641468 5.650011 2.674295 2.674051 2.087666 1.101574 0.000000 6.729753 5.442273 7.541393 4.854018 5.048422 7.206135 8.023956 6.027005 6.005501 7.284336 4.033830 4.709551 6.447494 4.454328 5.067529 4.081793 4.508624 5.566079 4.101277 4.593329 2.657198 2.651581 2.087071 1.098564 1.786499 0.000000 7.674052 6.355023 8.274140 5.984073 5.610580 7.657423 8.327534 6.354112 6.023638 8.393844 4.369692 4.660150 6.363019 3.954728 4.150969 3.800580 3.855858 4.771657 3.084342 4.224796 3.236744 3.721560 2.020169 1.096680 1.799186 1.806064 0.000000 3.395322 2.965735 3.675213 3.526241 2.861780 3.663786 4.393686 3.234861 3.724315 4.022043 3.217940 2.844323 1.849403 4.105358 4.910675 4.560429 5.875040 6.016453 6.572566 6.309497 4.629204 5.276731 5.409881 6.769785 7.250410 6.987872 7.349874 0.000000 3.341689 2.702791 4.202228 2.732849 3.178580 4.578103 5.512076 4.092108 4.752167 3.632144 3.370885 3.281085 3.014818 4.366972 5.428581 4.330428 5.629482 5.962821 6.411402 5.777115 4.453561 4.926453 5.272398 6.477050 7.078820 6.427824 7.113161 1.706149 0.000000 3.408877 3.523934 3.274296 4.297567 3.523655 3.377988 3.898657 3.456774 4.016081 3.962964 4.248351 4.003816 2.799407 5.315536 5.987830 5.893691 7.196017 7.274486 7.865446 7.667478 5.666625 6.191341 6.548578 7.902573 8.268034 8.154392 8.529797 1.374063 2.726750 0.000000 3.329362 3.710758 3.351050 4.385059 4.085598 3.871355 4.442680 4.158416 4.880268 3.583154 4.926329 4.822492 3.748879 6.142210 6.914805 6.559890 7.872373 7.997561 8.597947 8.225469 6.255817 6.640450 7.226656 8.527592 8.905985 8.660062 9.213818 2.042023 2.762102 1.094280 0.000000 4.114028 4.425045 3.460641 5.358277 4.163600 3.231607 3.328932 3.595449 3.951677 4.765629 4.973540 4.713263 3.402964 5.992779 6.437556 6.800249 8.061091 8.055026 8.633883 8.666657 6.396847 6.928006 7.246895 8.609097 8.849038 8.997792 9.211921 2.616739 4.143049 1.452276 2.134154 0.000000 4.862964 4.969978 4.061228 5.937434 4.316640 3.312328 3.118157 3.465686 3.423174 5.697190 4.936781 4.560628 3.298242 5.695038 5.889625 6.714696 7.887585 7.810593 8.333208 8.639224 6.326265 6.968645 7.020242 8.378693 8.546080 8.927522 8.890035 3.289436 4.964114 2.566493 3.469212 1.415887 0.000000 4.605019 5.267045 3.782764 6.213776 5.232402 3.854604 3.764314 4.597758 5.058133 5.042121 6.217289 6.080837 4.803851 7.395542 7.854427 8.163470 9.440858 9.439073 10.032167 10.005255 7.588422 7.985967 8.530430 9.858831 10.043929 10.201555 10.518745 3.789134 5.088375 2.438870 2.524817 1.418586 2.411917 0.000000 5.006229 4.810256 4.386613 5.698963 3.933049 3.458881 3.406718 3.177478 2.887452 5.932910 4.268938 3.730758 2.531549 4.737050 4.839676 5.831270 6.945477 6.847345 7.343346 7.755513 5.643514 6.416129 6.189740 7.558692 7.765943 8.170389 7.989849 3.092933 4.762097 2.843134 3.897043 2.175176 1.088857 3.409897 0.000000 4.506384 5.307022 3.877700 6.164064 5.545798 4.321104 4.402683 5.113889 5.736747 4.710024 6.587896 6.523613 5.295849 7.871025 8.454620 8.495803 9.797604 9.839540 10.455829 10.259085 7.924259 8.236428 8.935832 10.239928 10.466475 10.474344 10.946777 3.958232 4.956389 2.604054 2.207572 2.162859 3.402298 1.092653 4.316987 0.000000 5.833314 6.102838 4.794281 7.123940 5.421559 3.963268 3.383973 4.356935 4.191843 6.646262 6.102983 5.791758 4.612601 6.859713 6.903053 7.962621 9.087251 8.968763 9.457075 9.896225 7.411647 7.997200 8.087311 9.397106 9.452987 10.014775 9.895259 4.670383 6.326891 3.821192 4.577126 2.449001 1.394947 2.775586 2.143607 3.868166 0.000000 5.629032 6.353723 4.572630 7.361390 6.181753 4.437921 4.000686 5.309980 5.613811 6.102871 7.182267 7.053159 5.786314 8.325828 8.640061 9.216944 10.462567 10.415343 10.982696 11.107211 8.518587 8.903125 9.430978 10.740915 10.830239 11.168642 11.383228 5.037166 6.426810 3.741001 3.914915 2.458503 2.792888 1.391682 3.881356 2.152472 2.409199 0.000000 6.580702 6.722323 5.536322 7.727889 5.863849 4.504059 3.826283 4.727779 4.315992 7.469269 6.392240 6.028132 4.971153 6.939980 6.799540 8.137754 9.168616 9.004540 9.438854 10.056463 7.619517 8.259158 8.163958 9.431219 9.433321 10.146351 9.850235 5.377055 7.053245 4.711287 5.557180 3.431279 2.151340 3.868710 2.452671 4.961309 1.093171 3.402659 0.000000 6.248887 7.121191 5.185204 8.111142 7.079017 5.233238 4.771619 6.228845 6.599184 6.581437 8.152295 8.079749 6.820377 9.378323 9.721581 10.233121 11.493843 11.454316 12.034384 12.106380 9.462595 9.773933 10.426022 11.717187 11.785538 12.107513 12.393798 5.936043 7.208152 4.590620 4.557797 3.440727 3.885835 2.152425 4.974313 2.470991 3.404978 1.093038 4.313100 0.000000 6.181205 6.726863 5.031120 7.773023 6.270826 4.489520 3.826986 5.212843 5.248409 6.837536 7.141667 6.940426 5.720207 8.102910 8.231916 9.139788 10.315754 10.216618 10.733957 11.070145 8.447653 8.914607 9.240788 10.538155 10.565381 11.091022 11.106423 5.409067 6.969907 4.295849 4.771394 2.849951 2.431992 2.420901 3.406952 3.408219 1.398777 1.400076 2.161035 2.166344 0.000000 7.119423 7.706980 5.894486 8.768193 7.214211 5.308961 4.507474 6.076811 6.033250 7.765269 8.083987 7.898635 6.715628 9.017340 9.060699 10.103730 11.248882 11.124437 11.620730 12.040550 9.343805 9.788657 10.112021 11.378277 11.342640 11.974576 11.931033 6.491923 8.057558 5.387589 5.836539 3.942176 3.421281 3.413924 4.303932 4.313333 2.167980 2.171250 2.495839 2.506893 1.092236 0.000000 2.331906 3.613905 1.334157 4.510652 4.090010 2.429834 2.758318 3.635074 4.569033 2.551415 5.511912 6.182233 5.869331 7.688442 8.394472 8.298633 9.717946 10.118689 10.123218 10.157193 6.381517 6.206603 7.643593 8.662114 8.599412 8.801111 9.587755 4.607139 5.122289 3.885401 3.693897 3.843725 4.589082 3.655341 5.166294 3.556217 5.066420 4.253595 5.898140 4.602763 4.929255 5.681772 0.000000 3.645634 4.806358 2.385025 5.774986 4.994268 2.828446 2.577826 4.192018 4.908233 3.966266 6.384434 6.975778 6.538657 8.454858 9.009126 9.220337 10.616068 10.947977 10.964544 11.154838 7.277623 7.148217 8.478989 9.503688 9.342225 9.759810 10.394081 5.491520 6.291960 4.589175 4.534627 4.081514 4.561677 3.627992 5.280665 3.743634 4.632635 3.734754 5.387544 3.943611 4.254490 4.794647 1.420680 0.000000 3.993651 5.037723 2.730100 5.990075 5.085013 2.862871 2.453327 4.179912 4.793376 4.412532 6.448227 7.159704 6.930255 8.598439 9.091583 9.416142 10.791338 11.174874 11.033280 11.369385 7.180592 6.962050 8.363094 9.287077 9.001705 9.584541 10.190206 6.084321 6.878603 5.332132 5.410181 4.802409 5.032209 4.526600 5.626123 4.774147 5.004158 4.512248 5.580669 4.768565 4.754813 5.173546 2.086840 1.103642 0.000000 4.056918 5.061591 2.724271 6.098440 5.044860 2.793120 2.307020 4.096365 4.659823 4.525187 6.345645 6.739337 6.083231 8.181075 8.639969 9.035887 10.399925 10.627493 10.770934 11.003266 7.390004 7.436750 8.504556 9.625976 9.513707 9.971786 10.441122 5.170723 6.227813 4.138814 4.227088 3.335926 3.691161 2.808672 4.515507 3.164594 3.607821 2.719318 4.395540 3.040329 3.155583 3.719797 2.092350 1.099385 1.805453 0.000000 4.347394 5.622681 3.253542 6.525553 5.967144 3.898068 3.665954 5.252059 5.997631 4.425831 7.374800 7.963202 7.457074 9.455300 10.043189 10.170787 11.577031 11.905985 11.965024 12.073417 8.256523 8.069151 9.487483 10.494375 10.336738 10.695156 11.407645 6.268357 6.969404 5.270308 5.028277 4.775924 5.388449 4.042091 6.199495 3.941514 5.368471 4.033333 6.168343 3.944027 4.744375 5.171219 2.018845 1.096987 1.792993 1.789161 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2015,-2.3857,1.0826;-.11,-1.9444,.931;2.1744,-2.0654,.1332;-.9373,-2.3168,1.5232;-.4318,-1.2257,-.1955;1.787,-1.3916,-1.0611;2.4864,-1.144,-1.8537;.4916,-.9658,-1.1608;.132,-.3749,-2.0031;1.487,-2.9541,1.9669;-1.722,-.6112,-.3065;-1.8382,.7363,-.1577;-.5517,1.852,.267;-3.1371,1.4726,-.3749;-3.3484,2.1992,-1.3111;-3.9841,1.2675,.6372;-5.223,1.9672,.5679;-5.0564,3.0542,.5271;-5.7908,1.6681,-.3266;-5.7753,1.7003,1.4768;-2.8108,-1.5594,-.6403;-2.7027,-2.7643,-.5715;-3.929,-.9391,-1.0491;-5.0274,-1.777,-1.3941;-4.7681,-2.4361,-2.2378;-5.3292,-2.4014,-.5421;-5.8394,-1.1001,-1.6859;.4845,.9098,1.4748;-.3661,.0824,2.7007;1.8544,.9472,1.3754;2.3264,.5167,2.2638;2.8099,1.3295,.3506;2.5182,1.8367,-.9387;4.1777,1.1015,.6497;1.4881,2.0508,-1.2191;4.4342,.705,1.635;3.531,2.0747,-1.868;5.1872,1.35,-.2755;3.2682,2.4653,-2.8546;6.2287,1.1644,-.0004;4.8718,1.8332,-1.5512;5.6584,2.0295,-2.2831;3.4234,-2.4649,.3791;4.4298,-2.2919,-.6085;4.194,-2.8729,-1.5168;4.5685,-1.2317,-.8642;5.3557,-2.6783,-.165; 0.2895206 0.1149645 0.1013278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8497,2.9,.4406;1.3949,1.6641,.7164;.2522,3.1473,-.8065;1.9058,1.4191,1.6375;1.3313,.6762,-.2222;.2942,2.1353,-1.7984;-.1295,2.2647,-2.7897;.8064,.9129,-1.4523;.7972,.0595,-2.129;.8608,3.6858,1.1945;1.7373,-.6633,.1055;.8,-1.6497,.1979;-.9338,-1.45,.1193;1.1862,-3.0934,.3883;1.2398,-3.8938,-.5095;1.3796,-3.3767,1.6793;1.6982,-4.7324,1.9788;.9194,-5.41,1.5979;2.659,-5.0163,1.5217;1.7617,-4.7977,3.0714;3.2019,-.8015,.2749;3.9562,.1434,.3497;3.6048,-2.0796,.3236;4.9919,-2.2912,.558;5.59,-1.9568,-.305;5.3307,-1.7398,1.4465;5.1149,-3.3718,.6985;-1.2534,.1849,.9496;-.5521,.3806,2.4811;-2.1132,1.0719,.338;-2.3809,1.8868,1.0177;-2.6755,1.2253,-.9922;-2.4571,.3926,-2.1182;-3.4838,2.3735,-1.2082;-1.8694,-.5175,-2.0137;-3.6759,3.0373,-.361;-2.9903,.7058,-3.3691;-4.0216,2.6787,-2.4544;-2.7982,.0357,-4.2115;-4.6419,3.5718,-2.5694;-3.772,1.8501,-3.556;-4.1927,2.0827,-4.5368;-.2805,4.3497,-.9956;-.8541,4.6903,-2.2528;-.0813,4.7157,-3.0399;-1.6574,3.9931,-2.5305;-1.2764,5.6948,-2.1296; 0.000000 1.378623 0.000000 1.404862 2.413432 0.000000 2.177342 1.081474 3.419691 0.000000 2.369992 1.364199 2.759072 2.083387 0.000000 2.430336 2.785209 1.417589 3.862050 2.385200 0.000000 3.434740 3.869978 2.203964 4.945443 3.354035 1.085796 0.000000 2.744766 2.369331 2.390953 3.318400 1.358212 1.369846 2.119423 0.000000 3.830652 3.320807 3.402941 4.154954 2.073941 2.161302 2.481570 1.089114 0.000000 1.088946 2.144965 2.159719 2.534970 3.359495 3.417895 4.344363 3.833695 4.919229 0.000000 3.687512 2.430566 4.190256 2.590801 1.437512 3.679643 4.521108 2.403692 2.529616 4.568281 0.000000 4.556437 3.406462 4.931509 3.565513 2.422464 4.308994 5.011213 3.047975 2.887187 5.428068 1.363861 0.000000 4.712460 3.934102 4.837252 4.312843 3.125398 4.247416 4.786282 3.328942 3.214016 5.545561 2.784629 1.746992 0.000000 6.003119 4.773425 6.422344 4.737262 3.821461 5.737362 6.367141 4.425248 4.053292 6.834733 2.507822 1.506601 2.695821 0.000000 6.871068 5.693672 7.116259 5.768960 4.579935 6.237510 6.708375 4.917477 4.295093 7.778046 3.325937 2.393797 3.330515 1.203996 0.000000 6.419642 5.131966 7.071928 4.824773 4.476971 6.607147 7.353516 5.341885 5.162297 7.098060 3.157070 2.347944 3.390758 1.335745 2.253383 0.000000 7.831968 6.526970 8.481648 6.164498 5.850752 7.962664 8.662472 6.666110 6.375569 8.496022 4.479745 3.671711 4.599917 2.340501 2.665468 1.424519 0.000000 8.390538 7.144716 8.913702 6.900160 6.365858 8.298095 8.902418 7.021122 6.619725 9.104949 5.042585 4.014287 4.615426 2.626969 2.615865 2.086379 1.100389 0.000000 8.192120 6.846549 8.823729 6.480419 6.099867 8.231759 8.909428 6.887148 6.523676 8.891988 4.669460 4.067303 5.252980 2.674227 2.720299 2.085732 1.101178 1.785293 0.000000 8.185867 6.887432 8.968875 6.381737 6.402866 8.598622 9.370578 7.347667 7.181045 8.735275 5.088309 4.369471 5.214232 3.230325 3.729926 2.025725 1.096451 1.804345 1.803987 0.000000 4.388784 3.088640 5.046112 2.909929 2.435088 4.623647 5.467323 3.414780 3.507488 5.144134 1.480801 2.548484 4.189161 3.054359 3.745360 3.453222 4.540516 5.310283 4.428787 5.085733 0.000000 4.154193 3.001265 4.907122 2.736779 2.738760 4.689557 5.572112 3.709484 4.016192 4.779503 2.373556 3.633181 5.148229 4.260473 4.941272 4.560446 5.614780 6.451440 5.447853 6.052968 1.211340 0.000000 5.692205 4.365096 6.311735 4.105406 3.614001 5.764436 6.520040 4.465422 4.298091 6.444240 2.353914 2.840398 4.586632 2.623313 3.094907 2.910641 3.662208 4.463974 3.309709 4.282007 1.341031 2.250796 0.000000 6.642311 5.348709 7.341948 4.945288 4.776385 6.871324 7.628389 5.641445 5.508288 7.293538 3.667011 4.256022 6.001185 3.893074 4.217355 3.935025 4.338924 5.233942 3.714479 4.799370 2.345952 2.653948 1.422594 0.000000 6.827543 5.635080 7.402432 5.361326 5.007591 6.857208 7.530460 5.695113 5.510300 7.513533 4.084694 4.826187 6.557233 4.600710 4.766340 4.866341 5.297691 6.112362 4.613929 5.841829 2.715542 2.740256 2.085982 1.101991 0.000000 6.528280 5.254570 7.399377 4.663133 4.961466 7.135247 7.987174 5.992386 6.047628 7.034217 3.983613 4.700470 6.410080 4.486532 5.020044 4.283058 4.736401 5.740481 4.228342 4.972778 2.604742 2.576562 2.086884 1.099219 1.783910 0.000000 7.589041 6.260946 8.270995 5.842308 5.616844 7.733163 8.452308 6.445737 6.197670 8.255450 4.369816 4.672804 6.373043 3.950793 4.092458 3.861944 3.894099 4.750383 3.068161 4.348303 3.231923 3.717621 2.022523 1.096572 1.798591 1.808128 0.000000 3.471942 3.042365 3.758553 3.460857 2.880184 3.708248 4.423948 3.246891 3.701146 4.097106 3.221317 2.854301 1.861327 4.124814 4.998143 4.488856 5.826769 6.036919 6.533549 6.198384 4.612848 5.244226 5.396530 6.729694 7.279699 6.877622 7.298540 0.000000 3.532170 2.924451 4.371513 2.798512 3.307964 4.702101 5.613384 4.195350 4.814224 3.817852 3.460534 3.341127 3.012525 4.412537 5.515970 4.300173 5.608860 6.039599 6.352844 5.702425 4.511926 4.992401 5.290345 6.447718 7.138066 6.338246 7.026588 1.695815 0.000000 3.483073 3.577804 3.348465 4.238207 3.512194 3.389812 3.891038 3.428541 3.947328 4.051033 4.229931 3.989171 2.792698 5.314032 6.051466 5.812831 7.135120 7.266360 7.825778 7.545890 5.636019 6.140073 6.529074 7.863998 8.302243 8.034090 8.492515 1.378497 2.740149 0.000000 3.434621 3.794271 3.442358 4.356452 4.096757 3.892113 4.439363 4.148303 4.831214 3.711633 4.929000 4.826605 3.746380 6.158110 6.989804 6.502489 7.834291 8.029404 8.561966 8.127828 6.240683 6.606369 7.214059 8.486745 8.947522 8.532507 9.161926 2.042584 2.784699 1.094381 0.000000 4.157478 4.436122 3.507054 5.285932 4.116898 3.208922 3.285305 3.526035 3.835466 4.831196 4.923901 4.664829 3.380291 5.955652 6.462860 6.690186 7.965582 7.978694 8.586911 8.513477 6.344854 6.852014 7.217752 8.576587 8.883502 8.879045 9.202278 2.622086 4.157691 1.452212 2.136366 0.000000 4.875468 4.948661 4.080333 5.847592 4.245880 3.272526 3.061633 3.371181 3.271336 5.729531 4.863438 4.488179 3.274456 5.631018 5.884617 6.583939 7.766429 7.673356 8.287358 8.465833 6.259178 6.876261 6.987200 8.357790 8.576920 8.826306 8.912903 3.302044 4.978283 2.571476 3.474549 1.417417 0.000000 4.666465 5.292347 3.836404 6.169077 5.199921 3.831319 3.710070 4.538669 4.952756 5.135259 6.181348 6.042703 4.783770 7.365152 7.879160 8.065673 9.354402 9.372628 9.989859 9.861966 7.548494 7.921787 8.510349 9.834516 10.094690 10.082787 10.515830 3.797504 5.116464 2.441983 2.531453 1.420725 2.409652 0.000000 5.009730 4.782118 4.403324 5.597749 3.857379 3.430084 3.371982 3.085706 2.730807 5.951005 4.185830 3.646784 2.508964 4.662841 4.830120 5.689412 6.814238 6.690174 7.296997 7.573961 5.571107 6.321439 6.153922 7.539104 7.786844 8.081397 8.017765 3.107141 4.769288 2.848899 3.902804 2.175022 1.088348 3.407811 0.000000 4.598152 5.362728 3.954820 6.145580 5.537742 4.317611 4.367215 5.078917 5.656988 4.839609 6.573845 6.504858 5.280683 7.860454 8.498641 8.417789 9.732605 9.813795 10.418081 10.135918 7.902216 8.193208 8.925263 10.216087 10.526241 10.354028 10.930551 3.965113 4.989364 2.606333 2.213957 2.163890 3.401136 1.093275 4.316404 0.000000 5.837340 6.069515 4.800124 7.038958 5.346065 3.911384 3.309105 4.258197 4.037449 6.673627 6.024765 5.712985 4.587568 6.781996 6.872290 7.826157 8.953007 8.795480 9.411607 9.713469 7.341280 7.899338 8.055448 9.387235 9.492118 9.920175 9.943193 4.683947 6.346338 3.826941 4.583691 2.453296 1.395402 2.773843 2.142391 3.867096 0.000000 5.671017 6.357784 4.604396 7.311972 6.135726 4.399126 3.928421 5.237602 5.494293 6.177906 7.133581 7.001254 5.762390 8.277677 8.640847 9.106485 10.358308 10.308375 10.938676 10.948955 8.469980 8.828157 9.408597 10.724676 10.885398 11.054677 11.402886 5.046727 6.455902 3.744458 3.921093 2.462221 2.790556 1.391176 3.878389 2.151865 2.406777 0.000000 6.569220 6.672163 5.530007 7.632362 5.777369 4.449166 3.756639 4.623444 4.155077 7.479067 6.300480 5.935525 4.943614 6.842879 6.741793 7.987456 9.015102 8.787810 9.390120 9.858815 7.538582 8.150951 8.126509 9.425949 9.465351 10.062016 9.916485 5.389435 7.067954 4.716021 5.562905 3.434316 2.150755 3.867255 2.449253 4.960525 1.093497 3.401476 0.000000 6.298409 7.132881 5.219209 8.074955 7.040850 5.198400 4.703059 6.164570 6.489511 6.667815 8.110850 8.033398 6.796878 9.334851 9.724883 10.128690 11.394844 11.356360 11.991516 11.953008 9.420251 9.705784 10.407503 11.703235 11.848424 11.991360 12.413207 5.944434 7.240051 4.593051 4.562801 3.443869 3.883828 2.151699 4.971654 2.469026 3.403053 1.093383 4.312740 0.000000 6.199727 6.707067 5.043497 7.706921 6.207808 4.439064 3.745308 5.125069 5.110829 6.884789 7.076507 6.873397 5.696864 8.036161 8.209307 9.014788 10.192485 10.063871 10.690639 10.896755 8.387063 8.825692 9.214760 10.530062 10.616473 10.989624 11.151089 5.423755 6.998214 4.303520 4.780800 2.857632 2.433243 2.422684 3.406448 3.409860 1.398327 1.400920 2.161037 2.166635 0.000000 7.132279 7.680626 5.899617 8.703713 7.149077 5.256853 4.426665 5.989495 5.898328 7.807402 8.016037 7.827841 6.691780 8.943235 9.025005 9.974706 11.117616 10.950300 11.577928 11.860904 9.281789 9.697593 10.087104 11.377407 11.398573 11.878821 11.991324 6.507068 8.087214 5.395295 5.845864 3.949865 3.423224 3.415662 4.304000 4.314624 2.169120 2.172782 2.498154 2.507935 1.092247 0.000000 2.332742 3.598583 1.328641 4.505690 4.085463 2.424497 2.754765 3.633395 4.566339 2.557263 5.514929 6.211618 5.941920 7.711442 8.396640 8.343096 9.759429 10.169461 10.134097 10.216981 6.346346 6.119829 7.627072 8.620538 8.643627 8.633136 9.570869 4.698494 5.283445 3.985081 3.811932 3.936660 4.653660 3.769852 5.220235 3.695116 5.123898 4.349275 5.940700 4.701485 4.999479 5.743258 0.000000 3.655507 4.799094 2.386709 5.783768 5.001251 2.837730 2.587740 4.203155 4.917887 3.979153 6.398276 6.995482 6.583041 8.469005 9.006133 9.248023 10.639885 10.953954 10.991223 11.189831 7.280098 7.112364 8.505945 9.529811 9.460661 9.658256 10.456369 5.541976 6.408961 4.624930 4.570257 4.112450 4.588877 3.657075 5.311192 3.778131 4.656730 3.757684 5.411212 3.962187 4.275442 4.812733 1.423270 0.000000 4.034552 5.059717 2.749374 6.057564 5.123781 2.888032 2.464211 4.215448 4.825116 4.458470 6.491151 7.195724 6.980230 8.622185 9.070452 9.481114 10.845311 11.182197 11.091926 11.456483 7.225459 6.978323 8.430755 9.369093 9.174249 9.544184 10.314283 6.149658 7.035368 5.368015 5.454809 4.806786 5.018297 4.518623 5.624667 4.786922 4.964855 4.474139 5.536881 4.725328 4.701019 5.106572 2.086343 1.103256 0.000000 4.038328 5.028150 2.708123 6.057541 5.026200 2.792149 2.321414 4.089065 4.653936 4.506773 6.336768 6.732262 6.096888 8.174576 8.641859 9.014333 10.379175 10.587798 10.780594 10.970417 7.380456 7.391076 8.527280 9.656322 9.637398 9.875003 10.513414 5.174581 6.275964 4.119289 4.189205 3.326088 3.711179 2.776152 4.545001 3.113588 3.644959 2.706030 4.448401 3.014309 3.180519 3.755340 2.092606 1.099337 1.807160 0.000000 4.351724 5.610845 3.252231 6.526797 5.968699 3.904660 3.676480 5.259611 6.004670 4.433207 7.382693 7.979349 7.498229 9.467694 10.044815 10.190847 11.595419 11.917761 11.981160 12.098534 8.248574 8.021547 9.501920 10.501983 10.441484 10.569560 11.447715 6.311990 7.072781 5.306600 5.062274 4.819438 5.432087 4.092988 6.241604 3.993503 5.418806 4.091239 6.218991 4.003397 4.800481 5.229401 2.021684 1.096661 1.793136 1.789342 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1992,-2.4374,1.055;-.0958,-2.0019,.8709;2.1968,-2.1042,.1235;-.9191,-2.2558,1.5246;-.3978,-1.2273,-.2107;1.8316,-1.3871,-1.0434;2.546,-1.1134,-1.8139;.5408,-.9407,-1.1495;.2027,-.3122,-1.9722;1.4615,-3.0252,1.9334;-1.6965,-.6226,-.3303;-1.8266,.7289,-.2019;-.5773,1.8559,.2685;-3.135,1.427,-.4675;-3.3954,1.9856,-1.5017;-3.9209,1.4096,.6124;-5.166,2.0904,.4879;-5.0096,3.1413,.2016;-5.7961,1.6121,-.2781;-5.6481,2.029,1.4708;-2.7681,-1.6012,-.6249;-2.6131,-2.8005,-.5548;-3.921,-1.0209,-.989;-5.0186,-1.8964,-1.2178;-4.8472,-2.5126,-2.1152;-5.172,-2.5691,-.362;-5.8935,-1.2533,-1.3707;.4506,.9224,1.5081;-.4089,.1947,2.776;1.8231,.9729,1.39;2.3063,.5717,2.2862;2.7638,1.3493,.3496;2.4612,1.823,-.9516;4.1409,1.1618,.6446;1.4271,2.0139,-1.2322;4.4116,.8001,1.6402;3.4655,2.0645,-1.8898;5.1407,1.4118,-.2898;3.1885,2.4303,-2.8823;6.1872,1.2569,-.0135;4.8126,1.8587,-1.5763;5.5926,2.0588,-2.3141;3.4293,-2.5306,.377;4.48,-2.2782,-.5493;4.3013,-2.8137,-1.4972;4.6007,-1.2018,-.7371;5.3934,-2.6664,-.0826; 0.2827557 0.1158588 0.1016468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8957,2.956,.3895;1.4167,1.7032,.6901;.2875,3.1863,-.8504;1.9785,1.4848,1.5926;1.3538,.7043,-.2514;.2934,2.1538,-1.8248;-.1572,2.2747,-2.8059;.8055,.9338,-1.4754;.7875,.0764,-2.1466;.9287,3.7523,1.1314;1.748,-.6389,.0781;.8029,-1.6163,.1795;-.9242,-1.4118,.1936;1.188,-3.0717,.2925;1.2822,-3.801,-.6599;1.323,-3.434,1.5672;1.6811,-4.7976,1.7914;.9512,-5.4755,1.3252;2.6748,-5.0064,1.3657;1.6939,-4.9337,2.879;3.2018,-.792,.2921;3.9694,.1435,.3468;3.5776,-2.0732,.4287;4.9441,-2.3055,.7645;5.607,-1.9824,-.052;5.2191,-1.7495,1.6734;5.0409,-3.3852,.928;-1.2079,.2399,.9896;-.4351,.488,2.4846;-2.072,1.1185,.3795;-2.3057,1.9648,1.0325;-2.6763,1.225,-.9394;-2.4653,.3646,-2.0445;-3.4916,2.3628,-1.1717;-1.8622,-.5327,-1.9236;-3.6757,3.0482,-.3401;-3.0213,.6382,-3.2946;-4.048,2.6319,-2.4186;-2.8343,-.0522,-4.1217;-4.6731,3.5192,-2.5507;-3.8116,1.7729,-3.4996;-4.2482,1.9782,-4.4796;-.2421,4.3901,-1.0572;-.86,4.6857,-2.3046;-.1245,4.6521,-3.1252;-1.6904,3.9931,-2.5106;-1.253,5.7055,-2.2124; 0.000000 1.389721 0.000000 1.400087 2.418185 0.000000 2.187342 1.085317 3.423857 0.000000 2.385561 1.374112 2.766954 2.097579 0.000000 2.430909 2.790935 1.419667 3.868551 2.387680 0.000000 3.432647 3.876270 2.202839 4.952970 3.357794 1.086377 0.000000 2.752270 2.377922 2.394244 3.330430 1.360631 1.368463 2.120195 0.000000 3.838690 3.329996 3.406094 4.169338 2.075213 2.159479 2.481947 1.089067 0.000000 1.088826 2.152125 2.158463 2.540939 3.373892 3.420187 4.343301 3.841083 4.927181 0.000000 3.707603 2.443226 4.198419 2.618492 1.438047 3.679100 4.520662 2.403101 2.526531 4.589394 0.000000 4.578074 3.414139 4.938744 3.604934 2.423689 4.300037 4.997461 3.040032 2.876807 5.453769 1.363405 0.000000 4.735793 3.927957 4.868290 4.332746 3.140849 4.274274 4.814094 3.358471 3.258999 5.565952 2.784131 1.739256 0.000000 6.035603 4.796892 6.424934 4.803852 3.818591 5.708694 6.324108 4.395018 4.002508 6.880267 2.505705 1.509733 2.688222 0.000000 6.848882 5.668864 7.060255 5.787701 4.524281 6.147660 6.602383 4.828091 4.181948 7.770779 3.280331 2.388937 3.362318 1.203213 0.000000 6.511694 5.212388 7.123593 4.962349 4.520391 6.617351 7.342007 5.348200 5.138276 7.210296 3.195467 2.345282 3.320588 1.332057 2.257503 0.000000 7.918328 6.598663 8.524244 6.292509 5.877957 7.957606 8.633172 6.654854 6.329394 8.608214 4.498289 3.672833 4.561143 2.338436 2.676021 1.427475 0.000000 8.483480 7.221760 8.955486 7.040780 6.390447 8.280188 8.852189 6.996023 6.550094 9.229867 5.058017 4.028427 4.616490 2.626925 2.618091 2.089143 1.099843 0.000000 8.216970 6.859902 8.816499 6.532387 6.080484 8.192614 8.856515 6.844884 6.460087 8.934134 4.646780 4.050175 5.219991 2.665611 2.737771 2.083368 1.101066 1.786736 0.000000 8.311591 6.994041 9.045481 6.552319 6.457723 8.620881 9.365167 7.360557 7.153945 8.893042 5.127739 4.368792 5.144890 3.226902 3.738499 2.026674 1.096173 1.805371 1.804882 0.000000 4.401680 3.093670 5.062080 2.893295 2.439102 4.649474 5.503208 3.441564 3.539760 5.149892 1.477390 2.539024 4.173420 3.041830 3.693904 3.483669 4.539262 5.297906 4.380845 5.110728 0.000000 4.166491 3.011143 4.924232 2.704553 2.741139 4.719161 5.613464 3.735659 4.043028 4.783785 2.370443 3.626523 5.137106 4.251745 4.877843 4.614279 5.633595 6.452932 5.407033 6.112947 1.211376 0.000000 5.699731 4.358782 6.334248 4.070727 3.622464 5.807905 6.581499 4.511326 4.363181 6.437890 2.351116 2.823087 4.556229 2.593495 3.072317 2.869040 3.588319 4.390638 3.208893 4.211301 1.342160 2.252536 0.000000 6.649307 5.340197 7.379081 4.883280 4.793849 6.943968 7.729786 5.712950 5.605780 7.276968 3.669312 4.238704 5.963367 3.862471 4.204140 3.876901 4.232305 5.129022 3.578604 4.684307 2.355745 2.668698 1.426182 0.000000 6.839522 5.629675 7.459842 5.281292 5.034657 6.963144 7.676803 5.795199 5.643858 7.494887 4.088287 4.823589 6.560710 4.564387 4.730813 4.804379 5.170740 5.981259 4.444412 5.710870 2.705692 2.712977 2.087540 1.100267 0.000000 6.517777 5.229347 7.419648 4.579096 4.966500 7.192713 8.072342 6.049298 6.128985 6.997872 3.978279 4.663889 6.328005 4.461526 5.015137 4.245983 4.671429 5.676212 4.144377 4.901013 2.625678 2.627685 2.085274 1.100365 1.783769 0.000000 7.595007 6.251708 8.303135 5.791122 5.631157 7.797281 8.543870 6.509129 6.287045 8.239889 4.371292 4.652946 6.325864 3.917578 4.101443 3.772775 3.745483 4.610065 2.901439 4.172155 3.242184 3.733350 2.027801 1.096361 1.802478 1.806419 0.000000 3.487517 3.019816 3.782000 3.473694 2.884127 3.719912 4.432888 3.257570 3.720780 4.113665 3.215631 2.853958 1.855241 4.146415 5.024928 4.498503 5.862130 6.118828 6.537612 6.225431 4.582173 5.217956 5.344718 6.661573 7.243380 6.762466 7.224459 0.000000 3.500214 2.850594 4.350298 2.759481 3.276079 4.677177 5.590929 4.173628 4.807479 3.787687 3.439012 3.357725 3.016087 4.484571 5.588587 4.394880 5.735509 6.231363 6.411901 5.838101 4.435322 4.908005 5.185401 6.300653 7.003191 6.134675 6.885640 1.701072 0.000000 3.490514 3.550891 3.369834 4.244073 3.507926 3.394917 3.892268 3.428518 3.955218 4.062787 4.215594 3.972925 2.784606 5.309677 6.044170 5.801893 7.146917 7.315402 7.811473 7.553703 5.609797 6.119645 6.489000 7.816464 8.292682 7.940952 8.436679 1.375091 2.740104 0.000000 3.412456 3.747205 3.429602 4.347245 4.077899 3.867132 4.409637 4.126991 4.820850 3.696772 4.911445 4.818252 3.743450 6.174142 6.998683 6.526941 7.886700 8.127234 8.574073 8.185116 6.203237 6.569953 7.161244 8.418241 8.908850 8.415987 9.088823 2.045111 2.790807 1.094208 0.000000 4.185845 4.431237 3.555086 5.305230 4.121388 3.234977 3.306210 3.534817 3.843732 4.865298 4.907483 4.629225 3.362436 5.908615 6.403752 6.632039 7.919278 7.948854 8.531012 8.462177 6.335305 6.854859 7.201447 8.569572 8.926783 8.832359 9.181298 2.616845 4.158093 1.454679 2.138483 0.000000 4.892414 4.933468 4.118915 5.850689 4.232718 3.295348 3.091137 3.368406 3.267140 5.751650 4.823318 4.421726 3.246522 5.533230 5.771776 6.467290 7.652126 7.558797 8.179157 8.343419 6.238042 6.868249 6.969694 8.361773 8.639480 8.794414 8.901707 3.286753 4.964843 2.568832 3.471892 1.416317 0.000000 4.694386 5.290746 3.881105 6.191445 5.203403 3.846561 3.714331 4.538679 4.948650 5.174301 6.166473 6.008506 4.764778 7.319606 7.813054 8.017829 9.317061 9.349500 9.938252 9.825324 7.542980 7.930814 8.497839 9.833759 10.144908 10.043955 10.500120 3.793879 5.121048 2.443327 2.534369 1.418944 2.409981 0.000000 5.012747 4.751993 4.427655 5.584345 3.830015 3.445807 3.401075 3.077112 2.727974 5.956781 4.129374 3.563710 2.476915 4.545450 4.708055 5.545162 6.674181 6.549911 7.170622 7.421547 5.533577 6.294445 6.123571 7.529572 7.835412 8.035129 7.995082 3.084123 4.744511 2.841598 3.895217 2.172742 1.087939 3.406555 0.000000 4.630194 5.366806 3.998359 6.176563 5.549582 4.331021 4.365531 5.083407 5.658224 4.884845 6.571602 6.487363 5.267534 7.842779 8.461356 8.405029 9.736251 9.840523 10.397887 10.144285 7.902308 8.207143 8.912386 10.207025 10.562147 10.304813 10.907653 3.968019 5.003500 2.610298 2.221426 2.163832 3.401709 1.093192 4.314996 0.000000 5.855602 6.058689 4.838954 7.042724 5.329828 3.929951 3.334679 4.247576 4.017561 6.699989 5.979352 5.637121 4.557212 6.659506 6.720737 7.687242 8.804970 8.631430 9.275021 9.559976 7.323721 7.897800 8.047404 9.412201 9.582785 9.913932 9.950764 4.669286 6.333285 3.825096 4.582165 2.451632 1.395273 2.775389 2.143447 3.868562 0.000000 5.694769 6.355199 4.643637 7.329666 6.131196 4.407786 3.926274 5.227797 5.476024 6.214898 7.108074 6.951867 5.738691 8.203433 8.537311 9.029361 10.283120 10.234163 10.856353 10.875280 8.463437 8.838462 9.401845 10.740918 10.959528 11.037161 11.402339 5.040210 6.456772 3.744888 3.923050 2.459432 2.790198 1.391665 3.877808 2.152170 2.407591 0.000000 6.581244 6.656198 5.561894 7.627474 5.752503 4.463659 3.783192 4.606909 4.127360 7.498587 6.243402 5.846034 4.911109 6.691889 6.556156 7.815614 8.824503 8.568065 9.219876 9.661455 7.514193 8.142264 8.118082 9.458102 9.567832 10.065804 9.931121 5.371800 7.049177 4.713012 5.559984 3.432645 2.150483 3.868751 2.451047 4.961937 1.093430 3.402647 0.000000 6.322423 7.133386 5.254460 8.096243 7.037999 5.201596 4.691094 6.152680 6.467934 6.707598 8.088883 7.988351 6.774918 9.266912 9.624200 10.062673 11.331250 11.294259 11.917025 11.894180 9.417046 9.720255 10.403139 11.722079 11.924370 11.977314 12.415055 5.940995 7.245856 4.595127 4.567256 3.441912 3.883502 2.152856 4.971133 2.470479 3.403227 1.093380 4.313210 0.000000 6.219577 6.700202 5.081190 7.716126 6.194664 4.449791 3.753312 5.110723 5.085352 6.916214 7.037459 6.805619 5.667378 7.927570 8.067174 8.896583 10.066549 9.924892 10.569019 10.769220 8.375149 8.831428 9.210033 10.558323 10.709728 10.987265 11.161405 5.411351 6.990134 4.301390 4.779569 2.853708 2.431672 2.422740 3.405879 3.409842 1.397943 1.400818 2.161767 2.166069 0.000000 7.150055 7.674071 5.933197 8.711284 7.133195 5.263487 4.430004 5.971279 5.866710 7.837737 7.973464 7.755104 6.661835 8.821956 8.864247 9.843520 10.972378 10.783718 11.440317 11.714632 9.270657 9.705123 10.087054 11.417041 11.507155 11.890492 12.012324 6.494446 8.078370 5.393137 5.844357 3.946025 3.422278 3.415086 4.304778 4.313676 2.169129 2.171446 2.499972 2.505110 1.092325 0.000000 2.333252 3.608863 1.331317 4.515896 4.096497 2.424228 2.745837 3.635660 4.566706 2.562709 5.526259 6.220787 5.974206 7.716570 8.341134 8.399629 9.809474 10.219106 10.132774 10.304125 6.366677 6.143407 7.653225 8.662884 8.708076 8.658780 9.607633 4.727231 5.273300 4.014469 3.808834 3.994595 4.703338 3.831702 5.254468 3.755617 5.177534 4.407894 5.987002 4.756309 5.055288 5.794668 0.000000 3.651374 4.800722 2.383250 5.787176 4.996853 2.823358 2.560883 4.187907 4.897514 3.984557 6.389865 6.975098 6.589750 8.433130 8.906092 9.256739 10.638013 10.941098 10.950078 11.221684 7.297016 7.140397 8.535021 9.590835 9.558255 9.705228 10.507669 5.544269 6.382609 4.625865 4.541982 4.139961 4.616973 3.688443 5.327493 3.803811 4.694068 3.794046 5.444969 3.995104 4.315597 4.851886 1.423087 0.000000 4.033683 5.062376 2.737346 6.059057 5.101879 2.847324 2.398909 4.172809 4.767236 4.476326 6.462317 7.146602 6.958762 8.547554 8.916867 9.460406 10.804108 11.114491 11.013222 11.456206 7.237403 7.010163 8.459616 9.446056 9.290347 9.620810 10.378253 6.129724 6.993270 5.344351 5.409768 4.799385 5.002917 4.516003 5.598739 4.789621 4.952934 4.469295 5.519597 4.722604 4.693005 5.097870 2.087853 1.102523 0.000000 4.021681 5.014161 2.705433 6.048860 5.018699 2.790829 2.321744 4.081731 4.649011 4.492397 6.322896 6.702146 6.091995 8.127378 8.544533 8.992855 10.351314 10.552090 10.727170 10.963090 7.394964 7.417391 8.555191 9.716729 9.746950 9.910778 10.562866 5.154738 6.230027 4.094113 4.128685 3.332108 3.739430 2.773948 4.566981 3.089559 3.693451 2.723929 4.502052 3.020352 3.225946 3.805095 2.089853 1.100792 1.806667 0.000000 4.352745 5.618716 3.251879 6.537207 5.971017 3.893097 3.650070 5.248776 5.987914 4.444737 7.382632 7.972262 7.520142 9.448428 9.960450 10.220193 11.616949 11.932680 11.957253 12.157286 8.266485 8.047291 9.529856 10.556586 10.527595 10.609591 11.494202 6.334701 7.067731 5.331936 5.062639 4.870441 5.479290 4.155462 6.274572 4.054185 5.475041 4.159561 6.268729 4.073259 4.865026 5.291852 2.021561 1.096739 1.793449 1.792369 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.229,-2.5228,.9126;-.0725,-2.0548,.7769;2.2147,-2.1373,-.0039;-.8997,-2.3855,1.3968;-.3864,-1.235,-.2803;1.8464,-1.3405,-1.1197;2.5648,-1.0151,-1.8668;.5556,-.8933,-1.2008;.2145,-.2274,-1.9921;1.493,-3.1633,1.7526;-1.6815,-.6162,-.3681;-1.8038,.7284,-.1786;-.5871,1.8221,.4116;-3.0932,1.4505,-.4874;-3.3146,1.9721,-1.5489;-3.8869,1.4922,.5815;-5.1357,2.1602,.4028;-4.9811,3.1934,.059;-5.7487,1.6309,-.3431;-5.6291,2.1493,1.3816;-2.7737,-1.57,-.6512;-2.6256,-2.7723,-.6492;-3.9451,-.964,-.9001;-5.0813,-1.8113,-1.059;-4.9785,-2.4376,-1.9577;-5.1951,-2.4734,-.1875;-5.9484,-1.1473,-1.1556;.4478,.8113,1.5731;-.4013,-.0458,2.7723;1.816,.8754,1.4521;2.3135,.3991,2.3024;2.742,1.3508,.4359;2.4117,1.893,-.8301;4.1234,1.1672,.7032;1.3696,2.072,-1.0864;4.4141,.751,1.6714;3.3984,2.2121,-1.7636;5.1061,1.4893,-.2281;3.1008,2.6293,-2.7295;6.159,1.3341,.0225;4.7522,2.0103,-1.4793;5.5198,2.2672,-2.2127;3.4539,-2.5735,.2118;4.4937,-2.2257,-.6955;4.3055,-2.6565,-1.6927;4.6074,-1.1333,-.7694;5.4125,-2.6586,-.2817; 0.2815082 0.1168411 0.1017914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8899,2.9649,.3787;1.4054,1.7169,.6902;.2763,3.1846,-.8595;1.9753,1.5109,1.5885;1.3401,.7142,-.2398;.2873,2.148,-1.8295;-.1644,2.2608,-2.8112;.8031,.933,-1.4693;.7968,.0724,-2.1369;.9233,3.7658,1.1156;1.7467,-.6218,.0982;.8085,-1.604,.2134;-.9191,-1.4137,.2514;1.2038,-3.0604,.2909;1.3689,-3.7471,-.684;1.2598,-3.4776,1.5531;1.6124,-4.8484,1.7435;.9099,-5.5096,1.2157;2.6274,-5.0376,1.3616;1.5704,-5.0253,2.8245;3.205,-.7698,.2879;3.9818,.1594,.2452;3.5718,-2.0376,.5216;4.9571,-2.2684,.7786;5.562,-2.0164,-.1046;5.2994,-1.6566,1.6263;5.0488,-3.3354,1.0129;-1.2068,.2474,1.0255;-.4159,.5216,2.5072;-2.0641,1.1216,.4035;-2.2933,1.9785,1.0443;-2.6662,1.2192,-.9173;-2.4439,.3591,-2.02;-3.4868,2.3514,-1.1535;-1.8352,-.5341,-1.8947;-3.6793,3.0363,-.3239;-2.9935,.6292,-3.2734;-4.0372,2.6175,-2.4042;-2.7975,-.0599,-4.0993;-4.6668,3.5009,-2.5404;-3.7891,1.7597,-3.4831;-4.2196,1.9634,-4.4661;-.2606,4.3848,-1.0722;-.8612,4.6754,-2.3293;-.1189,4.6228,-3.1426;-1.6979,3.9904,-2.5365;-1.2404,5.7015,-2.2514; 0.000000 1.385806 0.000000 1.399247 2.414670 0.000000 2.180870 1.083669 3.417751 0.000000 2.377206 1.369084 2.760223 2.093063 0.000000 2.430350 2.790121 1.419691 3.865028 2.385714 0.000000 3.432570 3.875490 2.203772 4.949569 3.356743 1.086465 0.000000 2.747986 2.374992 2.391459 3.325451 1.359457 1.368218 2.121221 0.000000 3.834503 3.326667 3.404162 4.163751 2.075112 2.159215 2.483460 1.089167 0.000000 1.088838 2.147450 2.158148 2.532782 3.364990 3.419875 4.343720 3.836810 4.922990 0.000000 3.698293 2.436425 4.191405 2.611833 1.436771 3.676641 4.519504 2.401023 2.525814 4.578641 0.000000 4.572618 3.407549 4.936073 3.599265 2.421092 4.303778 5.003090 3.044319 2.886876 5.446244 1.363096 0.000000 4.739336 3.923820 4.879293 4.326572 3.142183 4.297830 4.842583 3.381431 3.294930 5.564968 2.785178 1.738557 0.000000 6.034145 4.798153 6.417438 4.814143 3.814120 5.697659 6.309459 4.382472 3.984193 6.881559 2.505729 1.511085 2.686988 0.000000 6.812473 5.634196 7.019445 5.760063 4.483400 6.101967 6.555155 4.779122 4.126311 7.738239 3.243757 2.390019 3.399210 1.203790 0.000000 6.559123 5.267639 7.153501 5.039650 4.559780 6.635889 7.348735 5.366282 5.141260 7.264371 3.241813 2.347090 3.271353 1.330597 2.255925 0.000000 7.964472 6.652429 8.549257 6.371506 5.911815 7.966928 8.628000 6.663474 6.319545 8.664482 4.537529 3.676096 4.520209 2.339687 2.676756 1.428189 0.000000 8.515853 7.262521 8.960915 7.110714 6.406208 8.264424 8.817559 6.980597 6.512430 9.276005 5.083333 4.033518 4.588252 2.634500 2.631777 2.089407 1.099741 0.000000 8.247774 6.896880 8.835472 6.584802 6.107727 8.203175 8.858452 6.854943 6.457725 8.970194 4.676666 4.051702 5.190661 2.661288 2.726457 2.083442 1.100828 1.787135 0.000000 8.383865 7.073856 9.091156 6.664352 6.510315 8.646520 9.373200 7.384239 7.155400 8.979015 5.182141 4.370769 5.085492 3.227143 3.739475 2.026892 1.096115 1.805238 1.804819 0.000000 4.395065 3.095827 5.052875 2.899227 2.441008 4.637920 5.490151 3.428793 3.519703 5.144242 1.478032 2.538549 4.174254 3.041632 3.630385 3.566013 4.614064 5.347349 4.438498 5.216811 0.000000 4.177173 3.043280 4.909479 2.767129 2.742498 4.680620 5.563089 3.693497 3.978166 4.808125 2.372211 3.630372 5.147180 4.252787 4.790688 4.727287 5.739019 6.520441 5.485372 6.272825 1.211870 0.000000 5.677929 4.337975 6.327692 4.034739 3.623885 5.816819 6.598711 4.522632 4.384105 6.406807 2.348383 2.813974 4.542098 2.589728 3.037808 2.912507 3.637624 4.429696 3.255332 4.270215 1.340329 2.251976 0.000000 6.640089 5.339050 7.370855 4.881657 4.797490 6.936480 7.722077 5.705998 5.593564 7.266179 3.671703 4.239299 5.961470 3.866883 4.147399 3.966395 4.332921 5.203525 3.665503 4.822432 2.357240 2.670237 1.427768 0.000000 6.846650 5.643308 7.453844 5.307847 5.029820 6.938356 7.642780 5.762726 5.585773 7.512710 4.067317 4.781924 6.518867 4.498965 4.573092 4.836569 5.199515 5.965593 4.459759 5.793617 2.695119 2.711774 2.086563 1.099764 0.000000 6.508438 5.236468 7.406017 4.591775 4.977881 7.179123 8.055503 6.042050 6.117605 6.986704 4.003520 4.708210 6.373410 4.530853 5.015651 4.431722 4.878032 5.855142 4.317542 5.166187 2.639035 2.634707 2.085766 1.100065 1.787330 0.000000 7.575824 6.237310 8.294176 5.767504 5.632288 7.798669 8.550934 6.512055 6.293963 8.213228 4.370864 4.649400 6.315807 3.921919 4.073192 3.830001 3.825154 4.679679 2.980367 4.270481 3.241505 3.733808 2.026616 1.096204 1.803302 1.804795 0.000000 3.492778 3.015822 3.792091 3.469769 2.881906 3.741070 4.456480 3.276258 3.747703 4.113973 3.215308 2.854561 1.855037 4.158339 5.050941 4.498614 5.867724 6.136761 6.537947 6.224973 4.587212 5.247625 5.320693 6.662139 7.226253 6.805675 7.208944 0.000000 3.493720 2.836850 4.348103 2.746085 3.266004 4.684785 5.601212 4.179531 4.820791 3.775634 3.433301 3.358404 3.014514 4.512888 5.620560 4.439748 5.790826 6.308826 6.440389 5.900337 4.438959 4.958616 5.137515 6.296205 6.999950 6.179496 6.853654 1.701812 0.000000 3.482021 3.531823 3.365787 4.227623 3.488341 3.401313 3.903943 3.429886 3.967255 4.052585 4.201763 3.964492 2.786037 5.308581 6.055775 5.789852 7.138166 7.312875 7.801540 7.540254 5.599505 6.124013 6.462051 7.805834 8.262179 7.964663 8.416060 1.373375 2.738997 0.000000 3.398381 3.724819 3.417909 4.328540 4.055751 3.866138 4.413226 4.123014 4.827175 3.680554 4.896745 4.811023 3.744860 6.179610 7.012895 6.530842 7.896185 8.146288 8.575512 8.194539 6.193299 6.582135 7.127542 8.406908 8.887404 8.438186 9.063402 2.043929 2.790591 1.094215 0.000000 4.168092 4.405609 3.538990 5.282810 4.094470 3.227696 3.306169 3.524607 3.846401 4.847956 4.888149 4.617639 3.368989 5.895006 6.403135 6.601189 7.886812 7.912980 8.506619 8.422772 6.315039 6.831550 7.182604 8.553062 8.878828 8.842618 9.164687 2.616996 4.156639 1.454843 2.136192 0.000000 4.863988 4.899552 4.090188 5.820478 4.196921 3.270448 3.072181 3.343000 3.255416 5.725047 4.796869 4.406837 3.259905 5.508035 5.760451 6.419073 7.598401 7.493991 8.141082 8.281021 6.205715 6.816163 6.956472 8.337346 8.567767 8.793082 8.887556 3.289098 4.963384 2.568932 3.469186 1.416085 0.000000 4.677515 5.266395 3.865386 6.169263 5.178253 3.839516 3.714053 4.529319 4.950731 5.157359 6.147825 5.996939 4.768910 7.305819 7.809571 7.989527 9.286091 9.313433 9.914936 9.788522 7.523273 7.908250 8.478972 9.817109 10.102432 10.049354 10.482817 3.791216 5.116577 2.441452 2.528574 1.418122 2.409955 0.000000 4.983747 4.716964 4.399860 5.552937 3.792049 3.420955 3.382722 3.048610 2.711778 5.929650 4.099903 3.546559 2.493694 4.515972 4.696276 5.489099 6.613286 6.478118 7.127354 7.351141 5.497524 6.236743 6.110192 7.502669 7.753743 8.034968 7.980665 3.087584 4.744027 2.841796 3.893681 2.172566 1.088133 3.406379 0.000000 4.623469 5.350095 3.994459 6.161127 5.531191 4.334725 4.375210 5.082125 5.666296 4.877386 6.557536 6.477789 5.268017 7.835311 8.463338 8.387393 9.718275 9.821628 10.382829 10.122317 7.890176 8.203223 8.890345 10.195302 10.534743 10.317236 10.888800 3.963890 4.998903 2.608456 2.216298 2.163409 3.401551 1.092852 4.314627 0.000000 5.820145 6.020227 4.800864 7.007517 5.290613 3.892957 3.298383 4.214414 3.996008 6.666577 5.949987 5.621461 4.571746 6.628315 6.699830 7.632286 8.740056 8.548375 9.229871 9.486160 7.284354 7.826602 8.038499 9.382325 9.499373 9.899785 9.938311 4.671068 6.330203 3.824428 4.577490 2.450841 1.395005 2.775483 2.143819 3.868310 0.000000 5.669331 6.325178 4.616673 7.301853 6.101048 4.387669 3.910380 5.209590 5.469554 6.189879 7.085769 6.939294 5.746734 8.183479 8.525980 8.992669 10.240166 10.179772 10.825800 10.825733 8.436267 8.795744 9.387597 10.719155 10.904411 11.031138 11.387229 5.039012 6.452048 3.743555 3.916860 2.458838 2.790437 1.392162 3.878267 2.152026 2.407868 0.000000 6.542092 6.615154 5.520072 7.589405 5.710979 4.420718 3.738708 4.568048 4.097262 7.461642 6.211651 5.829874 4.928464 6.654835 6.528289 7.751913 8.747336 8.467241 9.166690 9.574582 7.468710 8.054883 8.113704 9.423695 9.469286 10.044555 9.921120 5.374814 7.046747 4.712715 5.555726 3.432028 2.150362 3.868785 2.451797 4.961627 1.093368 3.402717 0.000000 6.299635 7.105707 5.230650 8.070104 7.010138 5.184473 4.677901 6.136879 6.462832 6.684802 8.067949 7.976390 6.781775 9.248261 9.612957 10.028984 11.291204 11.242684 11.888509 11.848246 9.391696 9.681078 10.388736 11.701345 11.874480 11.970305 12.399779 5.939109 7.240537 4.593683 4.560868 3.441403 3.883699 2.153462 4.971550 2.470617 3.403464 1.093339 4.313195 0.000000 6.185306 6.663318 5.043816 7.681875 6.157971 4.416045 3.720270 5.081982 5.068455 6.883210 7.010109 6.790915 5.679207 7.899658 8.047629 8.847795 10.008029 9.849001 10.528303 10.702604 8.338807 8.766218 9.199972 10.530140 10.635610 10.971706 11.148200 5.411337 6.985330 4.299809 4.773062 2.852428 2.431423 2.422473 3.406222 3.409082 1.398183 1.400404 2.161965 2.165768 0.000000 7.112082 7.634670 5.891647 8.674131 7.094567 5.224699 4.389930 5.938836 5.845096 7.800882 7.944348 7.739922 6.674793 8.790922 8.839980 9.790768 10.907461 10.697738 11.395490 11.641260 9.230147 9.628749 10.079245 11.385413 11.425481 11.867366 12.000018 6.494593 8.073076 5.391510 5.837428 3.944783 3.422042 3.414844 4.305261 4.312877 2.169300 2.170823 2.500134 2.504422 1.092359 0.000000 2.333339 3.605420 1.331879 4.509752 4.090054 2.424241 2.746793 3.633730 4.566001 2.563417 5.519484 6.217801 5.983999 7.709283 8.302597 8.427365 9.832996 10.222748 10.151112 10.348259 6.358473 6.130818 7.646879 8.655361 8.707149 8.642588 9.598871 4.734324 5.268872 4.009841 3.795002 3.978994 4.676736 3.814428 5.229902 3.750528 5.139928 4.377300 5.946019 4.727824 5.015339 5.749420 0.000000 3.650363 4.796627 2.382578 5.780099 4.990345 2.820769 2.558983 4.185125 4.896326 3.984875 6.383919 6.977419 6.613698 8.424516 8.866741 9.275953 10.649405 10.928860 10.960657 11.250712 7.282493 7.104719 8.534898 9.577551 9.538774 9.679641 10.501049 5.566125 6.391010 4.641651 4.550354 4.147011 4.607777 3.698292 5.317629 3.827568 4.670123 3.785200 5.413490 3.988357 4.290089 4.816623 1.423225 0.000000 4.020662 5.045620 2.727124 6.037691 5.082613 2.830909 2.385651 4.155098 4.749380 4.466893 6.441230 7.134155 6.971334 8.518820 8.849509 9.464003 10.797029 11.077944 11.006999 11.469376 7.204007 6.943713 8.450431 9.414448 9.251075 9.567284 10.358918 6.140131 6.987813 5.349526 5.408416 4.798528 4.984518 4.523118 5.576489 4.810284 4.922338 4.463131 5.478893 4.722811 4.667246 5.063558 2.088879 1.102385 0.000000 4.030685 5.021027 2.712736 6.054462 5.023774 2.799150 2.327808 4.091655 4.661981 4.501009 6.330821 6.718745 6.130538 8.131896 8.526775 9.013539 10.363463 10.541879 10.742829 10.986596 7.394298 7.394129 8.570830 9.718674 9.731537 9.908632 10.572796 5.190324 6.254264 4.124075 4.150262 3.352531 3.742996 2.792723 4.571914 3.119632 3.676873 2.715662 4.478483 3.009034 3.200771 3.767113 2.089425 1.101012 1.805676 0.000000 4.352474 5.615173 3.251524 6.530466 5.964827 3.890914 3.648270 5.246539 5.987506 4.445800 7.377487 7.977690 7.549416 9.445005 9.926783 10.246018 11.636077 11.930423 11.972550 12.195483 8.251529 8.013665 9.525807 10.540877 10.509422 10.580549 11.483693 6.362930 7.082112 5.357492 5.082466 4.889224 5.481231 4.180336 6.274116 4.094798 5.463189 4.166181 6.247704 4.082547 4.852900 5.268241 2.020969 1.096669 1.793178 1.794018 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2519,-2.5041,.9278;-.0483,-2.0418,.8001;2.2313,-2.1153,.0072;-.869,-2.3818,1.4207;-.3705,-1.2318,-.2555;1.8524,-1.3338,-1.1159;2.5645,-1.0084,-1.8691;.5575,-.8983,-1.1914;.2031,-.2492,-1.991;1.523,-3.1371,1.7712;-1.6733,-.6325,-.3441;-1.8121,.711,-.1604;-.6164,1.8236,.4357;-3.098,1.4218,-.5131;-3.3282,1.8517,-1.6137;-3.8756,1.5693,.5565;-5.1161,2.2431,.3396;-4.9481,3.2463,-.0784;-5.7433,1.671,-.3613;-5.6006,2.3102,1.3205;-2.7534,-1.5976,-.6384;-2.5768,-2.7939,-.7172;-3.9466,-1.0083,-.7976;-5.0628,-1.8691,-1.0246;-4.948,-2.4096,-1.9755;-5.1554,-2.6036,-.2109;-5.9453,-1.2196,-1.0582;.4391,.8274,1.591;-.3951,-.0481,2.7883;1.8041,.8933,1.4544;2.3123,.4188,2.2993;2.7211,1.3643,.4279;2.3807,1.8823,-.8453;4.104,1.1959,.6931;1.3357,2.0478,-1.0997;4.4022,.7984,1.6665;3.3607,2.1914,-1.7888;5.0807,1.5081,-.2485;3.0561,2.589,-2.7607;6.1358,1.3653,.0001;4.7173,2.004,-1.5067;5.4799,2.2516,-2.2485;3.476,-2.537,.2231;4.5035,-2.2049,-.7041;4.296,-2.6404,-1.6954;4.6236,-1.1138,-.7884;5.4247,-2.6435,-.302; 0.2801383 0.1172340 0.1022006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9145,2.9856,.3617;1.426,1.7422,.6814;.2912,3.1943,-.8757;1.9702,1.5326,1.5925;1.3388,.727,-.2265;.2909,2.1459,-1.8312;-.1678,2.2461,-2.8109;.8008,.9317,-1.4566;.7859,.0617,-2.1112;.9552,3.7942,1.0899;1.75,-.6036,.1248;.8154,-1.5894,.2508;-.9095,-1.4056,.3111;1.2212,-3.0462,.2798;1.4756,-3.6714,-.7174;1.1733,-3.5398,1.5131;1.527,-4.9168,1.65;.8733,-5.55,1.0325;2.5699,-5.0766,1.3364;1.405,-5.1576,2.7123;3.2097,-.7409,.2988;3.986,.1806,.1641;3.5768,-1.9832,.6382;4.9749,-2.2095,.8212;5.5191,-2.0446,-.12;5.3777,-1.5323,1.5883;5.0718,-3.2533,1.1414;-1.19,.2715,1.0619;-.4114,.5539,2.5458;-2.049,1.1343,.4264;-2.2817,1.9984,1.0561;-2.6575,1.2121,-.8942;-2.4517,.3295,-1.9828;-3.4724,2.345,-1.1461;-1.8479,-.5653,-1.8453;-3.6545,3.0466,-.3282;-3.009,.5803,-3.2367;-4.0313,2.5918,-2.3975;-2.8251,-.126,-4.051;-4.6567,3.4765,-2.5445;-3.7982,1.7125,-3.462;-4.2347,1.901,-4.4455;-.2428,4.3937,-1.0956;-.8418,4.6814,-2.3551;-.1007,4.6134,-3.1684;-1.6857,4.0035,-2.5558;-1.2077,5.7127,-2.2856; 0.000000 1.381957 0.000000 1.401169 2.412671 0.000000 2.177271 1.081778 3.416500 0.000000 2.372202 1.364740 2.758066 2.087203 0.000000 2.429536 2.786442 1.418503 3.862338 2.384629 0.000000 3.432688 3.871675 2.203315 4.946694 3.355112 1.086399 0.000000 2.745420 2.370355 2.390905 3.320460 1.358141 1.369100 2.121288 0.000000 3.831550 3.321515 3.403565 4.157392 2.073800 2.160314 2.484014 1.088892 0.000000 1.088883 2.144519 2.159681 2.529302 3.359691 3.419147 4.344340 3.834269 4.920018 0.000000 3.692719 2.432577 4.189652 2.601147 1.436239 3.676162 4.518490 2.399768 2.524309 4.571975 0.000000 4.577387 3.414372 4.942457 3.589006 2.422275 4.308352 5.005163 3.044929 2.882116 5.450331 1.364325 0.000000 4.755143 3.937027 4.899906 4.309049 3.145095 4.317720 4.861213 3.393048 3.300756 5.578575 2.784053 1.735659 0.000000 6.040131 4.809600 6.414392 4.821839 3.808815 5.681482 6.284118 4.360716 3.945392 6.893289 2.504051 1.512557 2.689315 0.000000 6.767158 5.591611 6.968919 5.715084 4.427779 6.040221 6.488445 4.710669 4.044107 7.698780 3.193143 2.389157 3.446796 1.204175 0.000000 6.631232 5.353073 7.199513 5.135291 4.610725 6.655020 7.346542 5.380727 5.124153 7.349398 3.298701 2.350628 3.215250 1.329210 2.254694 0.000000 8.030085 6.729851 8.584671 6.464918 5.950510 7.970398 8.606879 6.662078 6.283463 8.747645 4.580388 3.679070 4.478577 2.338783 2.675472 1.428252 0.000000 8.561984 7.321560 8.969009 7.188943 6.418881 8.231990 8.754090 6.943591 6.432907 9.344683 5.104889 4.037406 4.568899 2.637514 2.637061 2.088509 1.099818 0.000000 8.287904 6.945072 8.859702 6.641352 6.135114 8.209218 8.849672 6.857879 6.439847 9.019897 4.706203 4.051847 5.160800 2.656666 2.718482 2.084075 1.100708 1.787466 0.000000 8.489795 7.192504 9.157975 6.806792 6.577877 8.673187 9.369804 7.404328 7.133796 9.108670 5.249105 4.374730 5.019981 3.226218 3.738510 2.027058 1.096058 1.805147 1.804592 0.000000 4.377052 3.081180 5.038159 2.894617 2.435270 4.624865 5.477173 3.417832 3.511023 5.125931 1.476354 2.540638 4.172429 3.044465 3.553480 3.668083 4.700540 5.396696 4.503797 5.346809 0.000000 4.164257 3.042951 4.880078 2.816266 2.731010 4.636487 5.510950 3.651857 3.928369 4.806272 2.369795 3.632259 5.148119 4.250878 4.681559 4.855126 5.851340 6.578993 5.569389 6.453736 1.212459 0.000000 5.643855 4.301907 6.316151 3.981559 3.619537 5.826134 6.618512 4.537710 4.419312 6.360385 2.346061 2.816140 4.535125 2.609097 3.017050 2.994190 3.719089 4.492973 3.327263 4.369807 1.339109 2.252605 0.000000 6.609623 5.313214 7.349701 4.860702 4.789732 6.924182 7.713091 5.699012 5.595174 7.230075 3.669321 4.244035 5.960940 3.883797 4.092650 4.086636 4.461486 5.294103 3.777583 5.001155 2.354952 2.668777 1.428102 0.000000 6.836462 5.633420 7.439632 5.321997 5.016702 6.915324 7.615178 5.736440 5.550196 7.508921 4.042554 4.740226 6.474618 4.431154 4.399198 4.877329 5.226813 5.932959 4.473497 5.885426 2.684863 2.717119 2.085941 1.099685 0.000000 6.468082 5.211586 7.367820 4.583066 4.970901 7.148212 8.023785 6.024139 6.108363 6.941036 4.020455 4.754637 6.416807 4.613051 5.011763 4.659614 5.127011 6.061379 4.528690 5.494314 2.643741 2.626638 2.085446 1.099600 1.789108 0.000000 7.537584 6.201511 8.276177 5.720884 5.625720 7.800276 8.562551 6.519614 6.319688 8.161858 4.369067 4.656054 6.314989 3.951241 4.069687 3.926583 3.948593 4.786874 3.101906 4.420266 3.238786 3.731769 2.025206 1.096148 1.803461 1.804198 0.000000 3.504990 3.025084 3.806694 3.443689 2.874399 3.751768 4.465649 3.277467 3.743891 4.124494 3.207415 2.853447 1.858749 4.175232 5.081104 4.507212 5.886105 6.176387 6.543273 6.239617 4.578643 5.254017 5.290117 6.649754 7.195327 6.831155 7.186120 0.000000 3.527224 2.874773 4.378638 2.745721 3.283109 4.710147 5.622902 4.198972 4.833614 3.806138 3.445673 3.371267 3.013549 4.556376 5.662341 4.509561 5.872649 6.418546 6.484838 5.995636 4.453917 5.014830 5.097191 6.294651 7.002091 6.227518 6.821445 1.699410 0.000000 3.494839 3.537044 3.378766 4.203955 3.474174 3.405167 3.905790 3.421748 3.953061 4.067021 4.188554 3.956508 2.786142 5.309630 6.068413 5.780264 7.134445 7.320272 7.793433 7.532795 5.584482 6.115533 6.435330 7.789266 8.226801 7.976001 8.394538 1.373381 2.740574 0.000000 3.416415 3.735352 3.432477 4.310826 4.045930 3.869918 4.414027 4.117425 4.815878 3.701765 4.887943 4.807512 3.744968 6.190346 7.029132 6.543485 7.916937 8.181194 8.583212 8.218393 6.183178 6.586587 7.095705 8.391614 8.864564 8.450682 9.036625 2.043001 2.793494 1.094261 0.000000 4.181100 4.408953 3.553079 5.263352 4.080713 3.231534 3.307773 3.514972 3.829033 4.863669 4.874601 4.606589 3.370573 5.878449 6.400209 6.561356 7.845168 7.867961 8.476423 8.371637 6.297735 6.805901 7.171131 8.538414 8.835295 8.846419 9.155666 2.620089 4.160824 1.456155 2.136239 0.000000 4.886960 4.912260 4.117794 5.812393 4.196551 3.293031 3.094424 3.349440 3.251226 5.749068 4.792437 4.398323 3.263571 5.477711 5.747400 6.350884 7.520033 7.397031 8.090733 8.186965 6.197002 6.787903 6.968599 8.334532 8.522925 8.804460 8.899481 3.296247 4.972059 2.571718 3.471155 1.416389 0.000000 4.682804 5.262882 3.867731 6.146764 5.158715 3.830371 3.701641 4.511624 4.927310 5.167529 6.130558 5.984691 4.770660 7.288962 7.801566 7.955234 9.249130 9.271612 9.887035 9.745044 7.500754 7.875883 8.462215 9.796537 10.058293 10.041672 10.467960 3.792662 5.119422 2.442280 2.527444 1.418110 2.409178 0.000000 5.011006 4.735727 4.432902 5.549579 3.800756 3.453267 3.414559 3.067237 2.720422 5.956282 4.102155 3.540518 2.497299 4.482182 4.686713 5.408664 6.522395 6.366543 7.070455 7.241643 5.496050 6.215150 6.132295 7.507610 7.709525 8.058096 8.001708 3.095913 4.753712 2.844205 3.896022 2.172393 1.088271 3.405634 0.000000 4.621190 5.341588 3.986271 6.133451 5.506784 4.317007 4.354519 5.059249 5.639652 4.880511 6.537431 6.465866 5.269293 7.827144 8.461718 8.371310 9.704447 9.810866 10.368237 10.107003 7.864808 8.175176 8.861407 10.169307 10.493734 10.306294 10.862640 3.963242 4.999152 2.608433 2.213578 2.163242 3.400954 1.092797 4.314076 0.000000 5.841899 6.030855 4.826889 7.001539 5.290295 3.913576 3.320984 4.219899 3.992134 6.690528 5.945611 5.612205 4.575901 6.588828 6.673541 7.551698 8.641384 8.418966 9.167264 9.370061 7.274466 7.788194 8.059766 9.380503 9.451604 9.903581 9.958147 4.677852 6.339259 3.827111 4.579153 2.451508 1.394952 2.774838 2.144048 3.867611 0.000000 5.677014 6.323219 4.621968 7.284219 6.085141 4.381873 3.900915 5.195224 5.448679 6.202589 7.070759 6.927165 5.749829 8.157391 8.507384 8.942950 10.181080 10.104807 10.785228 10.757094 8.414741 8.755112 9.382342 10.701582 10.857810 11.019196 11.382205 5.042181 6.456979 3.745355 3.916716 2.459730 2.790094 1.392516 3.878069 2.151871 2.407332 0.000000 6.567904 6.629997 5.551350 7.589114 5.717731 4.449484 3.771695 4.582223 4.103274 7.489038 6.212636 5.822369 4.932990 6.607260 6.494515 7.655066 8.625149 8.302962 9.090560 9.431459 7.464366 8.015712 8.149941 9.429719 9.421170 10.053068 9.954987 5.382620 7.057297 4.715604 5.557924 3.432677 2.150411 3.868220 2.452144 4.961010 1.093452 3.402197 0.000000 6.302790 7.100266 5.229368 8.050473 6.991426 5.172849 4.662126 6.119176 6.439740 6.693514 8.051009 7.963738 6.784610 9.223475 9.593551 9.984094 11.237408 11.173773 11.850789 11.786688 9.367549 9.638252 10.379244 11.680211 11.828251 11.952293 12.390338 5.941077 7.244041 4.594821 4.559669 3.442039 3.883419 2.153681 4.971416 2.470072 3.403213 1.093418 4.312993 0.000000 6.200831 6.667883 5.060388 7.671700 6.150536 4.423583 3.726752 5.077643 5.056045 6.902682 7.000880 6.780325 5.683597 7.863909 8.020760 8.778057 9.921573 9.734833 10.472323 10.601576 8.323046 8.722906 9.211976 10.521222 10.587566 10.964990 11.159203 5.417060 6.993312 4.302697 4.774397 2.853894 2.431816 2.422690 3.406786 3.408898 1.398376 1.400181 2.161936 2.165702 0.000000 7.127396 7.638988 5.907624 8.665727 7.088247 5.232208 4.396725 5.935485 5.834221 7.820465 7.935861 7.729285 6.679503 8.750454 8.806705 9.713591 10.808985 10.564884 11.332253 11.526663 9.214499 9.580630 10.097062 11.377707 11.376026 11.857168 12.016311 6.500537 8.081537 5.394483 5.838851 3.946334 3.422516 3.415330 4.305921 4.312904 2.169703 2.170970 2.500240 2.504821 1.092444 0.000000 2.333602 3.601772 1.331149 4.506530 4.086776 2.424599 2.749554 3.633814 4.566779 2.563349 5.516626 6.223323 6.004521 7.706292 8.254771 8.470574 9.866868 10.229897 10.174095 10.413520 6.342549 6.100777 7.632813 8.631380 8.694972 8.597122 9.577361 4.748032 5.294532 4.025240 3.811046 3.999197 4.709956 3.824906 5.265928 3.747438 5.174765 4.392525 5.985770 4.735302 5.042727 5.776758 0.000000 3.652575 4.796024 2.384025 5.779762 4.992351 2.826008 2.567593 4.191100 4.904045 3.985504 6.387335 6.989977 6.645616 8.421066 8.821620 9.306527 10.666618 10.913210 10.976571 11.292991 7.270393 7.064741 8.538152 9.560702 9.523368 9.635454 10.495495 5.589643 6.421901 4.666529 4.572595 4.179347 4.655024 3.720325 5.366578 3.833118 4.721543 3.813321 5.469897 4.005182 4.333552 4.859267 1.424089 0.000000 4.017722 5.039391 2.724659 6.037063 5.082501 2.833810 2.395118 4.159086 4.756202 4.463056 6.441074 7.141807 6.999220 8.503396 8.782389 9.487598 10.802374 11.040431 11.014638 11.503131 7.186736 6.888886 8.457520 9.393164 9.230603 9.508380 10.354484 6.159036 7.016302 5.368696 5.425999 4.824698 5.028387 4.539128 5.623403 4.811560 4.972814 4.486726 5.537395 4.736950 4.708787 5.106688 2.089275 1.102306 0.000000 4.038385 5.027431 2.717595 6.056311 5.030794 2.807611 2.336130 4.102021 4.673701 4.506516 6.341485 6.738883 6.170827 8.135636 8.501581 9.034961 10.372113 10.521049 10.756713 11.010433 7.390684 7.360698 8.586923 9.714356 9.717023 9.884800 10.582711 5.221171 6.288859 4.154240 4.173909 3.390692 3.796451 2.816053 4.626564 3.123155 3.732688 2.742240 4.537177 3.017425 3.245357 3.806470 2.089571 1.100915 1.805374 0.000000 4.352983 5.612789 3.252115 6.527706 5.965039 3.895420 3.657106 5.251529 5.994788 4.444336 7.379195 7.990374 7.582919 9.444490 9.885315 10.281387 11.659851 11.924222 11.991538 12.246083 8.236526 7.973609 9.521845 10.518410 10.493503 10.529159 11.470165 6.388405 7.112616 5.387427 5.110413 4.928764 5.533308 4.215273 6.325893 4.114181 5.521830 4.210156 6.310474 4.118664 4.908749 5.325166 2.021568 1.096488 1.792476 1.795226 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2621,-2.521,.9116;-.0359,-2.062,.7923;2.2388,-2.1206,-.0098;-.847,-2.3802,1.4335;-.3627,-1.2344,-.2425;1.8518,-1.3294,-1.1218;2.5582,-.993,-1.8756;.5555,-.8934,-1.1834;.1941,-.2367,-1.9732;1.5384,-3.1598,1.7491;-1.6702,-.6453,-.321;-1.8193,.698,-.1349;-.6391,1.8155,.4741;-3.0958,1.4018,-.5386;-3.3319,1.7213,-1.6754;-3.8513,1.6827,.5183;-5.0785,2.3614,.2475;-4.8908,3.3151,-.267;-5.7267,1.7398,-.389;-5.5507,2.5353,1.2213;-2.7368,-1.6203,-.6231;-2.5308,-2.8043,-.7838;-3.9513,-1.059,-.6809;-5.0448,-1.9292,-.9752;-4.9316,-2.3656,-1.9782;-5.0992,-2.7426,-.2373;-5.946,-1.307,-.9281;.4333,.8116,1.613;-.3867,-.0567,2.8221;1.796,.8888,1.461;2.3164,.4171,2.3002;2.7022,1.3746,.4299;2.3501,1.9128,-.8321;4.088,1.2058,.6792;1.3023,2.0795,-1.0743;4.3964,.795,1.6438;3.3208,2.2378,-1.7796;5.0559,1.5346,-.2663;3.0067,2.6503,-2.7424;6.1135,1.3911,-.0287;4.6805,2.0489,-1.5134;5.4358,2.3091,-2.2585;3.4844,-2.5406,.1997;4.5087,-2.2103,-.7328;4.2915,-2.639,-1.7248;4.6344,-1.1195,-.8123;5.4291,-2.6583,-.3397; 0.2756580 0.1178641 0.1023308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9167,2.9952,.3413;1.4336,1.7573,.6662;.284,3.1919,-.8949;1.9687,1.5505,1.5836;1.3341,.7315,-.2268;.2769,2.1345,-1.8389;-.1891,2.2242,-2.8162;.7878,.9231,-1.4549;.7652,.0454,-2.099;.9621,3.8111,1.0609;1.7509,-.5951,.134;.8197,-1.5845,.2678;-.9025,-1.4036,.3513;1.235,-3.0398,.2723;1.557,-3.6276,-.7285;1.1177,-3.58,1.4813;1.4713,-4.9596,1.588;.8536,-5.5727,.9154;2.5299,-5.1048,1.3238;1.2955,-5.238,2.6335;3.212,-.7258,.2972;3.9901,.1814,.0915;3.5799,-1.9428,.719;4.9822,-2.1712,.8602;5.4878,-2.0804,-.1123;5.4226,-1.4464,1.5597;5.0829,-3.191,1.2493;-1.1782,.2807,1.0927;-.3977,.5636,2.5735;-2.036,1.1412,.4519;-2.2682,2.0092,1.0768;-2.6412,1.2147,-.87;-2.4343,.3276,-1.9549;-3.4535,2.3481,-1.1287;-1.8315,-.5674,-1.8129;-3.6359,3.0537,-.3144;-2.9887,.5741,-3.211;-4.0096,2.5904,-2.3822;-2.8042,-.1357,-4.0219;-4.6335,3.4754,-2.5338;-3.7759,1.7065,-3.4427;-4.2099,1.8913,-4.428;-.2529,4.3882,-1.1206;-.8575,4.6663,-2.3801;-.1193,4.5917,-3.1953;-1.7021,3.987,-2.5718;-1.2224,5.6983,-2.3165; 0.000000 1.380263 0.000000 1.402542 2.411791 0.000000 2.176520 1.082037 3.416954 0.000000 2.370929 1.363671 2.757348 2.085943 0.000000 2.429679 2.784933 1.417514 3.862281 2.384384 0.000000 3.433172 3.870136 2.202648 4.946539 3.354597 1.086370 0.000000 2.745259 2.368991 2.390593 3.319818 1.357792 1.369651 2.121320 0.000000 3.831360 3.320195 3.403283 4.156404 2.073547 2.161183 2.484420 1.088935 0.000000 1.088889 2.143886 2.160652 2.529169 3.358672 3.418995 4.344585 3.834109 4.919823 0.000000 3.691814 2.432688 4.189589 2.598611 1.436624 3.676486 4.518423 2.399519 2.523552 4.571276 0.000000 4.581280 3.420997 4.945001 3.588866 2.423421 4.308612 5.003476 3.042546 2.874248 5.455423 1.365241 0.000000 4.760059 3.943044 4.907044 4.299884 3.145611 4.325048 4.868509 3.396013 3.299188 5.583251 2.782315 1.733656 0.000000 6.043767 4.817358 6.411035 4.830021 3.805472 5.670030 6.267114 4.346084 3.919490 6.901538 2.502343 1.513408 2.692963 0.000000 6.739153 5.563989 6.939372 5.685843 4.393557 6.006208 6.453794 4.672157 3.999548 7.674032 3.158715 2.389698 3.487314 1.204537 0.000000 6.676346 5.408477 7.225031 5.201680 4.642599 6.662391 7.339311 5.386014 5.107519 7.404718 3.335533 2.354497 3.177284 1.329365 2.253538 0.000000 8.071017 6.780033 8.603659 6.529159 5.975065 7.968577 8.588468 6.658388 6.256454 8.801316 4.608816 3.682297 4.450860 2.339376 2.673530 1.428199 0.000000 8.587284 7.357110 8.967708 7.240846 6.424781 8.204878 8.706505 6.915087 6.376295 9.385510 5.117755 4.040556 4.558880 2.640895 2.642028 2.088183 1.099884 0.000000 8.317353 6.980228 8.877129 6.684052 6.156063 8.215097 8.845767 6.862450 6.430771 9.056558 4.728617 4.053737 5.140638 2.654587 2.709358 2.084219 1.100605 1.787579 0.000000 8.554696 7.267996 9.194354 6.902147 6.619464 8.682981 9.358796 7.411647 7.112783 9.190765 5.292518 4.378454 4.974154 3.226544 3.736880 2.026787 1.096055 1.805234 1.804566 0.000000 4.372250 3.076486 5.034230 2.895245 2.434099 4.621672 5.473898 3.415572 3.510475 5.121453 1.475941 2.541887 4.170250 3.043644 3.494499 3.732900 4.756177 5.425482 4.549179 5.430524 0.000000 4.174444 3.057661 4.875646 2.861274 2.730957 4.618384 5.485765 3.632718 3.900852 4.825317 2.370340 3.633255 5.149407 4.242562 4.593555 4.932555 5.917224 6.604923 5.620934 6.564424 1.212737 0.000000 5.623097 4.277862 6.311364 3.942950 3.617991 5.837605 6.638284 4.553640 4.451566 6.330666 2.345937 2.819669 4.529611 2.627091 3.004316 3.053506 3.781864 4.543895 3.386284 4.443181 1.339497 2.252570 0.000000 6.594634 5.297452 7.342796 4.843091 4.787009 6.925637 7.718642 5.703320 5.608281 7.210367 3.667720 4.245160 5.956282 3.891254 4.046857 4.159906 4.542180 5.349608 3.851671 5.112885 2.353619 2.666376 1.427779 0.000000 6.845635 5.636525 7.449154 5.333276 5.017269 6.921033 7.620229 5.737099 5.546958 7.521207 4.028755 4.709747 6.442728 4.376688 4.269081 4.887382 5.226239 5.893072 4.467620 5.923304 2.679904 2.720337 2.085731 1.099856 0.000000 6.443233 5.193616 7.344675 4.572858 4.964892 7.131053 8.007035 6.015333 6.107583 6.912729 4.029650 4.782724 6.439573 4.661816 4.993642 4.805249 5.287360 6.190057 4.669900 5.706320 2.645695 2.618613 2.085369 1.099388 1.789412 0.000000 7.513392 6.176010 8.268576 5.682610 5.623010 7.810032 8.581777 6.533562 6.350425 8.126882 4.368561 4.660373 6.310778 3.972914 4.066242 3.990967 4.035618 4.865252 3.191618 4.522217 3.237871 3.729286 2.024424 1.096180 1.803203 1.804297 0.000000 3.510141 3.030467 3.816198 3.428751 2.873295 3.761407 4.476003 3.281483 3.744231 4.128566 3.204058 2.855000 1.860796 4.185946 5.106197 4.508627 5.892949 6.198528 6.542738 6.240945 4.573792 5.265270 5.265252 6.634457 7.173733 6.838913 7.160901 0.000000 3.552878 2.901184 4.404836 2.748464 3.296871 4.732091 5.643582 4.214667 4.842921 3.831842 3.451225 3.378318 3.010483 4.576679 5.682530 4.545287 5.913661 6.478373 6.501102 6.043976 4.458092 5.055642 5.054014 6.273632 6.988887 6.240503 6.774089 1.697644 0.000000 3.488235 3.530459 3.376632 4.181687 3.462153 3.403551 3.906956 3.414319 3.944007 4.060519 4.178199 3.952053 2.787665 5.311561 6.086487 5.770292 7.128334 7.324012 7.785960 7.520164 5.572417 6.112728 6.412586 7.771382 8.204006 7.972066 8.371588 1.373687 2.742083 0.000000 3.414097 3.733011 3.435031 4.291689 4.038350 3.872216 4.418535 4.114341 4.810781 3.698839 4.881065 4.806674 3.746804 6.197711 7.047337 6.547350 7.925307 8.201002 8.584413 8.224679 6.174178 6.593745 7.067267 8.372002 8.848400 8.445225 9.006130 2.043532 2.797972 1.094408 0.000000 4.158810 4.388443 3.530814 5.233012 4.055872 3.209346 3.289251 3.490657 3.805399 4.842888 4.855319 4.594290 3.371911 5.867683 6.410331 6.530478 7.815157 7.840207 8.455095 8.331176 6.275951 6.779807 7.155142 8.518986 8.804081 8.832250 9.141263 2.620103 4.161143 1.455719 2.135527 0.000000 4.859757 4.886194 4.088627 5.779555 4.165378 3.260193 3.062622 3.314552 3.215170 5.724093 4.767727 4.380076 3.265275 5.455590 5.751390 6.300328 7.467352 7.339091 8.056335 8.120370 6.169473 6.744020 6.962389 8.317023 8.482535 8.788052 8.896958 3.296661 4.970928 2.571636 3.470783 1.416529 0.000000 4.655975 5.239761 3.838690 6.115052 5.133092 3.803416 3.676859 4.486167 4.903274 5.141245 6.110975 5.972973 4.772174 7.278379 7.808682 7.927920 9.221644 9.244943 9.867269 9.708590 7.477432 7.848017 8.443652 9.774531 10.029592 10.020540 10.450258 3.792907 5.121433 2.442187 2.526661 1.418327 2.409144 0.000000 4.988503 4.712904 4.410310 5.519423 3.771505 3.427347 3.390772 3.034908 2.683396 5.935870 4.077421 3.520345 2.499200 4.456932 4.692873 5.350307 6.462725 6.301279 7.032004 7.166773 5.469456 6.170798 6.130715 7.492949 7.665120 8.047930 8.004361 3.096567 4.751407 2.844394 3.896116 2.172604 1.088374 3.405794 0.000000 4.599937 5.323777 3.965063 6.105253 5.486501 4.298741 4.339077 5.040762 5.621833 4.858692 6.521770 6.457882 5.270858 7.823061 8.472189 8.356310 9.691061 9.802141 10.356749 10.087646 7.845576 8.159118 8.837467 10.146473 10.471028 10.286848 10.837866 3.963544 5.002632 2.608505 2.212892 2.163412 3.400985 1.092794 4.314359 0.000000 5.807871 5.999056 4.788225 6.965416 5.255130 3.870534 3.273530 4.179324 3.950650 6.658474 5.917759 5.591525 4.577468 6.559947 6.669380 7.492465 8.575815 8.341058 9.125203 9.289360 7.241921 7.730684 8.057627 9.361913 9.407376 9.878798 9.960947 4.678197 6.338259 3.826967 4.578540 2.451714 1.394913 2.774696 2.143992 3.867463 0.000000 5.643542 6.294102 4.583554 7.249125 6.054499 4.344781 3.862486 5.162806 5.418164 6.169539 7.047210 6.911916 5.751355 8.139488 8.507992 8.904526 10.139358 10.057864 10.757146 10.704426 8.386216 8.713106 9.368460 10.678880 10.824513 10.990933 11.370425 5.042480 6.458552 3.745297 3.915960 2.460072 2.790056 1.392533 3.878132 2.151784 2.407171 0.000000 6.533350 6.597015 5.512557 7.552876 5.681577 4.405953 3.723123 4.540092 4.058425 7.456369 6.183172 5.799387 4.934443 6.571798 6.485338 7.584836 8.545240 8.204664 9.039946 9.334560 7.429482 7.948745 8.154608 9.413021 9.371410 10.027531 9.966247 5.382993 7.055498 4.715476 5.557384 3.432843 2.150353 3.868073 2.451961 4.960857 1.093446 3.402005 0.000000 6.269073 7.071217 5.191161 8.015489 6.961625 5.137403 4.625811 6.088392 6.410986 6.659245 8.027962 7.949172 6.785940 9.206603 9.593494 9.948737 11.198614 11.129840 11.824394 11.737859 9.339033 9.597388 10.363300 11.656125 11.797128 11.920823 12.375869 5.941123 7.246051 4.594533 4.558575 3.442182 3.883352 2.153455 4.971454 2.469583 3.403170 1.093394 4.312963 0.000000 6.164357 6.635106 5.018000 7.634724 6.115966 4.379530 3.677709 5.039037 5.018632 6.867344 6.973990 6.761525 5.685395 7.838228 8.016236 8.725894 9.863036 9.664994 10.434425 10.529254 8.290605 8.667603 9.205701 10.500263 10.547443 10.935119 11.157023 5.417661 6.993817 4.302869 4.773925 2.854498 2.432048 2.422842 3.407000 3.408941 1.398476 1.400189 2.161879 2.165795 0.000000 7.088443 7.603803 5.862523 8.627341 7.052046 5.185892 4.344578 5.895163 5.795118 7.782232 7.907338 7.709005 6.681102 8.720988 8.797864 9.656054 10.742661 10.483435 11.289568 11.445562 9.179415 9.517854 10.093203 11.356194 11.333359 11.822744 12.017403 6.501048 8.081895 5.394611 5.838366 3.946885 3.422601 3.415567 4.305908 4.313056 2.169697 2.171204 2.500009 2.505373 1.092391 0.000000 2.333560 3.599794 1.330499 4.505642 4.085227 2.423966 2.749884 3.633377 4.566607 2.562879 5.515726 6.225040 6.011060 7.702549 8.226977 8.493610 9.883921 10.226849 10.190048 10.447690 6.337918 6.096700 7.626015 8.622950 8.707189 8.569563 9.567222 4.756687 5.319299 4.024324 3.814330 3.979696 4.684318 3.795513 5.246856 3.725034 5.138184 4.351642 5.949164 4.692565 4.999501 5.729824 0.000000 3.653243 4.794904 2.383802 5.779837 4.992240 2.826539 2.569150 4.192116 4.905588 3.985348 6.388057 6.992592 6.656220 8.414117 8.794686 9.317382 10.669006 10.891462 10.984905 11.307770 7.266622 7.051422 8.542529 9.557841 9.535374 9.608644 10.497521 5.603216 6.448374 4.672800 4.582528 4.168370 4.635823 3.698509 5.353679 3.819334 4.688016 3.774273 5.435460 3.962329 4.290234 4.809620 1.424505 0.000000 4.016165 5.035495 2.722853 6.037099 5.081888 2.834478 2.398656 4.160504 4.759516 4.460312 6.440910 7.142824 7.009618 8.491064 8.743703 9.496214 10.799919 11.007203 11.021043 11.515156 7.181310 6.865935 8.467892 9.391928 9.244497 9.475257 10.362799 6.171926 7.041482 5.374190 5.434831 4.813650 5.008014 4.519035 5.608861 4.799200 4.937025 4.449870 5.499131 4.697053 4.664359 5.054152 2.088953 1.102342 0.000000 4.040756 5.028795 2.718212 6.056309 5.031508 2.808041 2.335877 4.102935 4.674140 4.508390 6.343581 6.742720 6.184004 8.129660 8.485413 9.035437 10.364227 10.491869 10.758585 11.008214 7.388546 7.346926 8.596013 9.715020 9.724059 9.866716 10.590613 5.238258 6.316265 4.165644 4.188526 3.385796 3.782546 2.799238 4.619020 3.115548 3.702869 2.703901 4.507141 2.975959 3.203056 3.758479 2.089768 1.100686 1.805514 0.000000 4.352713 5.610879 3.251439 6.526711 5.964193 3.895643 3.658745 5.252133 5.996084 4.443024 7.379222 7.992967 7.593141 9.439004 9.859995 10.294991 11.665889 11.907530 12.001628 12.265571 8.231921 7.962706 9.521670 10.512676 10.506787 10.498876 11.466951 6.401143 7.138444 5.393802 5.120272 4.920198 5.517578 4.196733 6.315364 4.102197 5.493330 4.175207 6.280636 4.077322 4.870631 5.279824 2.021480 1.096456 1.792664 1.795512 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2844,-2.512,.9093;-.0164,-2.0658,.7911;2.2568,-2.1009,-.0141;-.8211,-2.3771,1.4441;-.3508,-1.232,-.2348;1.8613,-1.3093,-1.1215;2.5628,-.9643,-1.8759;.5616,-.8808,-1.1771;.1936,-.2211,-1.9615;1.568,-3.1513,1.7439;-1.6642,-.6547,-.3096;-1.8245,.6889,-.1284;-.6595,1.813,.4919;-3.0992,1.3796,-.5626;-3.351,1.6151,-1.7167;-3.8361,1.7505,.4798;-5.0564,2.4273,.1753;-4.86,3.3414,-.404;-5.72,1.7743,-.4116;-5.5156,2.6735,1.1396;-2.7204,-1.64,-.613;-2.4966,-2.8112,-.8343;-3.9488,-1.1062,-.5928;-5.0288,-1.9805,-.9208;-4.9312,-2.3436,-1.9544;-5.0468,-2.8437,-.2402;-5.9422,-1.3846,-.81;.4214,.8132,1.6298;-.3955,-.0495,2.8424;1.7835,.8943,1.4712;2.3095,.428,2.3099;2.6834,1.3754,.4329;2.3244,1.9047,-.831;4.0709,1.2108,.6763;1.275,2.0671,-1.0698;4.3849,.8061,1.6417;3.29,2.2261,-1.785;5.0337,1.5363,-.2757;2.9704,2.632,-2.7487;6.0926,1.3967,-.0418;4.6515,2.0422,-1.5241;5.4024,2.2996,-2.2746;3.5054,-2.5111,.1931;4.5254,-2.1744,-.7425;4.307,-2.6047,-1.7336;4.6441,-1.083,-.8222;5.4491,-2.6175,-.3519; 0.2749583 0.1181756 0.1026792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9167,3.0011,.3395;1.4355,1.7637,.6668;.2864,3.1954,-.8986;1.9684,1.5578,1.5867;1.3369,.7349,-.2244;.2792,2.1353,-1.8393;-.184,2.223,-2.818;.7893,.9243,-1.4523;.7652,.0446,-2.0938;.9628,3.8197,1.056;1.7535,-.5914,.139;.8228,-1.5827,.2682;-.8987,-1.4022,.354;1.242,-3.0368,.2667;1.576,-3.6167,-.7349;1.1129,-3.5881,1.4702;1.4653,-4.9684,1.5673;.8526,-5.5754,.8846;2.5257,-5.112,1.3097;1.2816,-5.2563,2.6089;3.2135,-.7212,.3075;3.993,.1859,.1066;3.5808,-1.9389,.7314;4.9823,-2.1667,.8727;5.4897,-2.0731,-.0989;5.4227,-1.443,1.5735;5.0847,-3.1875,1.259;-1.1757,.283,1.0944;-.3972,.5647,2.576;-2.0353,1.1429,.4541;-2.2647,2.0123,1.0781;-2.6426,1.2141,-.8665;-2.4481,.318,-1.9463;-3.4481,2.3519,-1.1288;-1.8527,-.5813,-1.8012;-3.621,3.0642,-.3181;-3.0074,.56,-3.2011;-4.0092,2.5893,-2.3808;-2.8328,-.1569,-4.0081;-4.6272,3.478,-2.5351;-3.7875,1.6965,-3.4365;-4.2257,1.8773,-4.4207;-.246,4.3926,-1.129;-.8482,4.6695,-2.3897;-.1077,4.5959,-3.2031;-1.6917,3.9896,-2.5834;-1.2151,5.7009,-2.3272; 0.000000 1.381071 0.000000 1.402785 2.412538 0.000000 2.178215 1.082918 3.418670 0.000000 2.372729 1.364625 2.758929 2.087127 0.000000 2.429622 2.784860 1.417297 3.863225 2.384878 0.000000 3.433165 3.870061 2.202475 4.947423 3.354759 1.086334 0.000000 2.745913 2.369160 2.391104 3.320814 1.357811 1.369846 2.121095 0.000000 3.832039 3.320458 3.403657 4.157421 2.073224 2.161434 2.484097 1.088959 0.000000 1.088881 2.145256 2.160466 2.531599 3.360814 3.418653 4.344224 3.834768 4.920528 0.000000 3.694046 2.434328 4.191434 2.600234 1.436897 3.677200 4.518685 2.399839 2.523252 4.574234 0.000000 4.585268 3.425271 4.947623 3.593599 2.424546 4.308199 5.002209 3.040786 2.868951 5.461326 1.365914 0.000000 4.762782 3.945731 4.910269 4.301375 3.146382 4.325690 4.869765 3.394771 3.294488 5.588002 2.781732 1.733079 0.000000 6.047067 4.821029 6.411776 4.835416 3.804769 5.666802 6.262155 4.341668 3.910831 6.907447 2.501648 1.513334 2.694874 0.000000 6.736710 5.561704 6.934948 5.685014 4.387966 5.998870 6.445086 4.664093 3.988652 7.673514 3.153985 2.389687 3.494865 1.204527 0.000000 6.688308 5.421322 7.232494 5.217854 4.648669 6.663669 7.337534 5.385820 5.100945 7.420857 3.341074 2.355918 3.173427 1.330043 2.253355 0.000000 8.082142 6.792133 8.609161 6.545666 5.979549 7.967088 8.583020 6.655759 6.246995 8.817313 4.613235 3.682870 4.447336 2.339379 2.672017 1.427926 0.000000 8.593977 7.365397 8.968061 7.254041 6.425311 8.197733 8.694777 6.907300 6.361084 9.397287 5.119398 4.040088 4.556775 2.641563 2.642501 2.088076 1.099965 0.000000 8.327809 6.991238 8.882762 6.698855 6.160658 8.215014 8.842137 6.861552 6.424534 9.070992 4.733217 4.054698 5.138358 2.653725 2.705225 2.084237 1.100611 1.787344 0.000000 8.571241 7.285248 9.204460 6.924493 6.627572 8.684791 9.356195 7.411782 7.105023 9.213353 5.299466 4.379951 4.969088 3.226978 3.735721 2.026786 1.096087 1.805232 1.804547 0.000000 4.373992 3.076567 5.036058 2.894958 2.434123 4.623678 5.475416 3.417830 3.513867 5.123078 1.475425 2.541531 4.168516 3.041511 3.485924 3.739460 4.762626 5.428678 4.556016 5.440207 0.000000 4.176502 3.056828 4.879109 2.858657 2.732361 4.623710 5.490907 3.638574 3.909036 4.825775 2.370742 3.633769 5.148986 4.240240 4.583589 4.939365 5.923709 6.607593 5.627525 6.575007 1.212746 0.000000 5.626246 4.279712 6.314318 3.944449 3.619136 5.840230 6.640319 4.556234 4.454689 6.334129 2.346438 2.819187 4.527282 2.625105 2.997286 3.058705 3.788364 4.548657 3.393560 4.451487 1.340716 2.252869 0.000000 6.596900 5.298117 7.344380 4.844085 4.786618 6.926816 7.718880 5.704477 5.610185 7.212962 3.666704 4.243520 5.953091 3.887660 4.035963 4.165219 4.549851 5.354775 3.860170 5.123944 2.353156 2.664662 1.426884 0.000000 6.844813 5.634146 7.447796 5.331413 5.014606 6.920147 7.618435 5.736703 5.548473 7.520063 4.026280 4.706918 6.439481 4.370969 4.254864 4.890137 5.230222 5.893777 4.472713 5.930698 2.678345 2.717582 2.086003 1.100121 0.000000 6.448005 5.196438 7.348938 4.575706 4.966845 7.134915 8.010004 6.019008 6.111883 6.917710 4.030623 4.783535 6.438082 4.661145 4.984998 4.815191 5.299953 6.199769 4.682332 5.723788 2.646555 2.617140 2.085126 1.099489 1.788427 0.000000 7.517757 6.179176 8.271634 5.686573 5.624259 7.811837 8.582271 6.535222 6.351923 8.132206 4.369367 4.660584 6.309358 3.971653 4.058403 3.997539 4.045613 4.873737 3.202384 4.534971 3.238755 3.728278 2.024641 1.096262 1.802752 1.804564 0.000000 3.512201 3.032056 3.819871 3.428302 2.873389 3.762162 4.478138 3.279920 3.740071 4.133138 3.202727 2.856075 1.861320 4.189426 5.111286 4.512644 5.897089 6.203072 6.546178 6.246186 4.570867 5.263117 5.262362 6.631006 7.169514 6.837182 7.159900 0.000000 3.558624 2.905371 4.411385 2.749751 3.298194 4.734864 5.647192 4.214792 4.840330 3.841202 3.449785 3.380155 3.009540 4.581578 5.686764 4.555073 5.924661 6.490234 6.509357 6.058272 4.453873 5.051257 5.049222 6.268967 6.983404 6.237505 6.772352 1.697281 0.000000 3.489955 3.532232 3.381208 4.181490 3.463853 3.406036 3.911578 3.414709 3.942131 4.063979 4.178746 3.953729 2.789100 5.314655 6.091675 5.772827 7.130314 7.325302 7.788339 7.522860 5.571926 6.113644 6.412061 7.770093 8.202023 7.972526 8.372259 1.374151 2.742315 0.000000 3.412358 3.731252 3.437293 4.287759 4.037268 3.872646 4.421880 4.112596 4.807555 3.699174 4.879248 4.807543 3.748153 6.200709 7.051462 6.551802 7.929853 8.205328 8.588201 8.231098 6.170653 6.590779 7.064133 8.368071 8.843415 8.442784 9.004717 2.043709 2.797695 1.094459 0.000000 4.161290 4.391348 3.536361 5.234365 4.059370 3.214318 3.297132 3.493558 3.806144 4.846068 4.857644 4.595510 3.372774 5.868927 6.414846 6.528763 7.811637 7.834494 8.453787 8.327210 6.278382 6.784937 7.157193 8.520162 8.805046 8.835328 9.143503 2.619902 4.161110 1.455319 2.135746 0.000000 4.872911 4.899011 4.105419 5.790110 4.179127 3.279028 3.084659 3.330472 3.228238 5.736700 4.777980 4.383577 3.263612 5.456092 5.756989 6.293709 7.456990 7.323978 8.051415 8.107550 6.181717 6.761613 6.972183 8.326511 8.493448 8.799983 8.905406 3.296346 4.971776 2.571518 3.471450 1.416561 0.000000 4.650624 5.236329 3.835494 6.110916 5.131134 3.800563 3.677547 4.483067 4.899602 5.136487 6.109556 5.972695 4.773980 7.278886 7.811559 7.927193 9.219387 9.240713 9.866195 9.706861 7.475550 7.847750 8.442530 9.772111 10.026195 10.019693 10.449657 3.792955 5.121293 2.441958 2.527024 1.418516 2.409339 0.000000 5.008531 4.733071 4.433270 5.536707 3.793722 3.453447 3.418014 3.060770 2.707480 5.954789 4.095009 3.527531 2.495763 4.458968 4.701727 5.342017 6.449992 6.282707 7.026711 7.150309 5.489309 6.196772 6.146503 7.508613 7.683310 8.066104 8.017759 3.096717 4.753101 2.844759 3.897033 2.172812 1.088318 3.406068 0.000000 4.585507 5.313127 3.952504 6.094212 5.478615 4.288195 4.332485 5.031554 5.613353 4.844581 6.515966 6.456397 5.273628 7.823894 8.474501 8.358275 9.692697 9.803153 10.357710 10.091191 7.837840 8.150958 8.831685 10.138868 10.461575 10.280159 10.833338 3.963560 5.001640 2.608113 2.212520 2.163597 3.401253 1.092979 4.314726 0.000000 5.821757 6.012352 4.805826 6.976954 5.269186 3.890714 3.299091 4.195875 3.965313 6.671643 5.928582 5.594444 4.575536 6.558938 6.673413 7.483600 8.561902 8.320768 9.117774 9.272510 7.256127 7.751504 8.069273 9.373634 9.421085 9.893187 9.970888 4.677911 6.339428 3.826900 4.579516 2.451754 1.394945 2.774816 2.143762 3.867770 0.000000 5.642126 6.293939 4.584390 7.248253 6.055534 4.346221 3.867501 5.163291 5.417763 6.168134 7.048034 6.911661 5.752044 8.138618 8.509862 8.900887 10.132948 10.047957 10.753345 10.697716 8.387726 8.717696 9.370076 10.679460 10.824668 10.993473 11.371854 5.042262 6.458751 3.744977 3.916588 2.460027 2.790073 1.392366 3.878075 2.151979 2.407212 0.000000 6.552303 6.615215 5.535004 7.569282 5.700712 4.431965 3.754548 4.562894 4.080468 7.474268 6.198480 5.803709 4.931445 6.570467 6.490099 7.573155 8.526965 8.178020 9.030217 9.312079 7.449860 7.977410 8.171423 9.430594 9.392388 10.047945 9.980667 5.382771 7.057130 4.715537 5.558490 3.432925 2.150441 3.868192 2.451732 4.961163 1.093446 3.402018 0.000000 6.263008 7.067313 5.186691 8.011182 6.959470 5.134152 4.625671 6.085377 6.407806 6.652875 8.026456 7.948071 6.787096 9.205435 9.594525 9.945882 11.193316 11.121413 11.820930 11.732898 9.337582 9.598113 10.362626 11.654062 11.794086 11.920453 12.375203 5.940891 7.245978 4.594142 4.559033 3.442111 3.883367 2.153192 4.971391 2.469629 3.403225 1.093390 4.312986 0.000000 6.171640 6.642348 5.028361 7.640865 6.123869 4.391074 3.693914 5.047766 5.025744 6.874267 6.980069 6.762629 5.684623 7.836681 8.018481 8.718738 9.851467 9.647934 10.427780 10.515825 8.299219 8.681655 9.213000 10.507240 10.555347 10.944603 11.163233 5.417403 6.994683 4.302717 4.774912 2.854509 2.432056 2.422858 3.406807 3.409251 1.398450 1.400278 2.161793 2.165908 0.000000 7.096863 7.612056 5.873776 8.634677 7.060872 5.198436 4.361554 5.904971 5.803548 7.790156 7.914254 7.710024 6.679909 8.718656 8.799346 9.647430 10.728797 10.463129 11.281328 11.429409 9.189621 9.534297 10.101887 11.364834 11.343330 11.834079 12.024742 6.500740 8.082926 5.394463 5.839467 3.946862 3.422506 3.415588 4.305531 4.313424 2.169528 2.171382 2.499687 2.505692 1.092359 0.000000 2.333426 3.600508 1.330434 4.507222 4.086892 2.424023 2.750204 3.633992 4.567098 2.561980 5.517802 6.228918 6.017093 7.704475 8.223386 8.502610 9.890823 10.228546 10.196489 10.459756 6.339009 6.098530 7.628513 8.623589 8.704265 8.572766 9.569633 4.764159 5.329485 4.033466 3.822662 3.989523 4.703185 3.797148 5.270089 3.716645 5.158306 4.356706 5.973196 4.691355 5.013576 5.744530 0.000000 3.653414 4.795991 2.384153 5.781729 4.994451 2.827798 2.570983 4.193697 4.907161 3.984351 6.390654 6.996249 6.663044 8.415057 8.790707 9.323784 10.672428 10.889087 10.988537 11.315609 7.268611 7.054908 8.545731 9.558875 9.533082 9.612229 10.499829 5.611401 6.458451 4.683320 4.592696 4.180930 4.657448 3.704145 5.378364 3.815388 4.712588 3.784066 5.463706 3.965013 4.309728 4.829917 1.424335 0.000000 4.017876 5.037787 2.725427 6.040119 5.085970 2.839809 2.405150 4.165444 4.765154 4.459680 6.445295 7.147844 7.018272 8.492343 8.739212 9.503030 10.803162 11.003968 11.024738 11.522793 7.185170 6.871533 8.472901 9.394319 9.243507 9.480002 10.366000 6.181460 7.052165 5.386483 5.445775 4.829337 5.035627 4.527340 5.640416 4.797208 4.969590 4.463690 5.537468 4.703365 4.690614 5.082394 2.088614 1.102468 0.000000 4.040354 5.029707 2.717095 6.058088 5.032945 2.806546 2.334309 4.102554 4.673196 4.507846 6.345592 6.745781 6.191035 8.130219 8.482381 9.039865 10.365423 10.487611 10.760243 11.013013 7.389886 7.349827 8.598549 9.715288 9.721177 9.869562 10.592241 5.247061 6.326599 4.177141 4.200573 3.399382 3.802470 2.807697 4.640202 3.116197 3.724900 2.715301 4.530504 2.980134 3.221556 3.775999 2.089942 1.100551 1.805721 0.000000 4.352623 5.611741 3.251703 6.528338 5.966222 3.896768 3.660570 5.253519 5.997465 4.441681 7.381592 7.996302 7.598900 9.440014 9.856144 10.301731 11.669929 11.905734 12.005870 12.274294 8.233963 7.966367 9.524884 10.514107 10.504978 10.502953 11.469675 6.408047 7.147850 5.402242 5.128730 4.929860 5.535448 4.199846 6.336412 4.096048 5.514086 4.182366 6.305279 4.077625 4.887027 5.297726 2.021514 1.096488 1.792915 1.794816 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2882,-2.5177,.9013;-.014,-2.0722,.7863;2.2581,-2.1047,-.0243;-.8176,-2.3841,1.4417;-.3513,-1.2344,-.2366;1.8599,-1.3083,-1.1269;2.5589,-.9623,-1.8831;.5602,-.8788,-1.1781;.1912,-.2146,-1.9583;1.5741,-3.1615,1.7316;-1.665,-.6565,-.3072;-1.8246,.6881,-.1273;-.6603,1.8095,.4977;-3.0984,1.3774,-.566;-3.3519,1.6019,-1.7219;-3.8333,1.7625,.4735;-5.0495,2.4429,.1623;-4.848,3.3513,-.4243;-5.716,1.7889,-.4203;-5.5088,2.6993,1.1239;-2.7225,-1.6405,-.6076;-2.502,-2.8126,-.8279;-3.9515,-1.1052,-.5837;-5.0312,-1.9779,-.9134;-4.9333,-2.3417,-1.947;-5.0507,-2.8422,-.2341;-5.9449,-1.3821,-.8043;.4219,.8066,1.6323;-.3952,-.0567,2.8438;1.7845,.8889,1.4745;2.31,.4172,2.3107;2.6838,1.3752,.4388;2.3245,1.9228,-.8172;4.0714,1.2015,.6771;1.2756,2.0945,-1.0514;4.3854,.7828,1.6367;3.2896,2.2528,-1.7689;5.0333,1.5357,-.2724;2.9699,2.6731,-2.7264;6.0921,1.3884,-.0425;4.6508,2.0596,-1.5133;5.4011,2.3242,-2.2618;3.5061,-2.5198,.1762;4.5243,-2.182,-.7608;4.3042,-2.6121,-1.7517;4.6433,-1.0908,-.84;5.4491,-2.6247,-.372; 0.2742583 0.1182074 0.1025589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9168,3.0053,.3344;1.4358,1.7679,.6642;.2869,3.1972,-.9046;1.9671,1.5626,1.5859;1.3346,.7357,-.2242;.2736,2.1331,-1.8402;-.1904,2.2185,-2.8188;.7816,.9219,-1.4504;.7515,.0395,-2.0878;.9657,3.827,1.0471;1.7514,-.5902,.1414;.8215,-1.5838,.2678;-.8988,-1.4031,.3603;1.246,-3.036,.2602;1.5887,-3.6089,-.7425;1.1142,-3.5959,1.4602;1.4716,-4.9752,1.5489;.8615,-5.5802,.862;2.5325,-5.1139,1.2907;1.2884,-5.2705,2.5884;3.2103,-.7185,.3148;3.9904,.1894,.1208;3.577,-1.9378,.7396;4.9771,-2.1631,.8871;5.4922,-2.0572,-.0795;5.4123,-1.4456,1.5978;5.0814,-3.1878,1.2627;-1.1744,.2837,1.0985;-.3973,.5624,2.5811;-2.0349,1.1442,.4588;-2.2612,2.0145,1.0825;-2.6422,1.2152,-.8614;-2.4594,.3111,-1.9365;-3.4367,2.3599,-1.1288;-1.8734,-.5938,-1.788;-3.6002,3.0787,-.3217;-3.0192,.5515,-3.1915;-3.9983,2.5956,-2.3807;-2.8539,-.1719,-3.9946;-4.6073,3.4898,-2.5388;-3.7883,1.6944,-3.4318;-4.2275,1.8734,-4.4159;-.2415,4.3953,-1.1392;-.8452,4.6693,-2.3995;-.1049,4.5951,-3.2132;-1.6885,3.9889,-2.5916;-1.2137,5.7003,-2.3387; 0.000000 1.381743 0.000000 1.403088 2.413228 0.000000 2.179606 1.083515 3.420123 0.000000 2.374397 1.365628 2.760348 2.088124 0.000000 2.429670 2.784922 1.416986 3.864100 2.385335 0.000000 3.433260 3.870154 2.202204 4.948291 3.354977 1.086349 0.000000 2.746631 2.369557 2.391499 3.321828 1.357917 1.369991 2.120904 0.000000 3.832768 3.320955 3.403913 4.158505 2.073046 2.161642 2.483814 1.088987 0.000000 1.088881 2.146544 2.160267 2.533902 3.362874 3.418367 4.343868 3.835491 4.921276 0.000000 3.696092 2.435843 4.193180 2.601409 1.437101 3.677868 4.519024 2.400157 2.523021 4.577035 0.000000 4.590521 3.430444 4.951501 3.598514 2.425913 4.307965 5.000742 3.038439 2.861565 5.468535 1.366713 0.000000 4.767724 3.949382 4.916128 4.302412 3.147066 4.326829 4.870738 3.392366 3.285997 5.594887 2.780685 1.732195 0.000000 6.050677 4.824544 6.413149 4.839851 3.803654 5.663590 6.257175 4.336678 3.900792 6.913654 2.500302 1.512999 2.697429 0.000000 6.734824 5.559794 6.931282 5.684026 4.382690 5.992000 6.436892 4.656234 3.977592 7.673531 3.149631 2.389589 3.502662 1.204573 0.000000 6.699432 5.432075 7.240345 5.230047 4.652799 6.664891 7.336120 5.384536 5.092770 7.435915 3.343620 2.357205 3.173359 1.330773 2.253262 0.000000 8.091401 6.800952 8.614538 6.556623 5.981345 7.965458 8.578297 6.651897 6.236277 8.831006 4.613846 3.683166 4.448723 2.339265 2.670375 1.427585 0.000000 8.601886 7.373165 8.971811 7.264027 6.426057 8.194056 8.687580 6.901569 6.347826 9.409650 5.119751 4.040600 4.560510 2.642581 2.643776 2.087865 1.100068 0.000000 8.333442 6.996743 8.884578 6.706890 6.160145 8.211194 8.835453 6.856413 6.414333 9.080441 4.732346 4.054115 5.138984 2.652328 2.699950 2.084383 1.100627 1.787061 0.000000 8.585317 7.298185 9.214421 6.939528 6.632296 8.686526 9.354639 7.410484 7.095895 9.232820 5.301688 4.381285 4.970402 3.227329 3.734477 2.026690 1.096122 1.805185 1.804607 0.000000 4.373420 3.074579 5.036416 2.892100 2.433803 4.625974 5.478113 3.421327 3.520350 5.122093 1.474779 2.541147 4.165986 3.038502 3.478798 3.739704 4.760839 5.427084 4.553199 5.439144 0.000000 4.173932 3.051732 4.879966 2.850554 2.733267 4.630112 5.498839 3.647134 3.923116 4.820675 2.370919 3.634228 5.147566 4.237251 4.576059 4.939140 5.920845 6.605156 5.623076 6.572717 1.212587 0.000000 5.628036 4.280502 6.316309 3.944701 3.620032 5.842897 6.642987 4.559391 4.459484 6.336124 2.346630 2.817930 4.523518 2.620963 2.990371 3.055179 3.783293 4.544930 3.388563 4.445577 1.342244 2.253590 0.000000 6.595703 5.295590 7.344392 4.840348 4.785954 6.929459 7.722284 5.708136 5.617511 7.210965 3.665377 4.241212 5.948145 3.882761 4.028244 4.159710 4.542447 5.349339 3.853044 5.114400 2.352831 2.663621 1.425726 0.000000 6.836195 5.624824 7.442008 5.319988 5.010605 6.920340 7.620732 5.739635 5.559020 7.508775 4.024194 4.707414 6.439337 4.370748 4.252563 4.889281 5.227914 5.894200 4.469958 5.925823 2.674785 2.709712 2.086383 1.100391 0.000000 6.451008 5.197189 7.354344 4.573668 4.970411 7.143681 8.020021 6.028214 6.124668 6.919196 4.031718 4.781563 6.431373 4.655811 4.977606 4.807957 5.290490 6.192462 4.673764 5.711236 2.650142 2.622255 2.084965 1.099722 1.787133 0.000000 7.520646 6.181268 8.273600 5.689433 5.625239 7.813755 8.583593 6.537520 6.355275 8.135920 4.369678 4.659393 6.305732 3.967218 4.049379 3.993066 4.038235 4.867484 3.194950 4.525771 3.239932 3.728227 2.024727 1.096356 1.802394 1.804736 0.000000 3.516279 3.033876 3.825706 3.426694 2.872118 3.762063 4.478465 3.275708 3.731144 4.139822 3.200018 2.856788 1.861818 4.193009 5.116236 4.518854 5.904262 6.211790 6.550758 6.255758 4.565566 5.257383 5.257364 6.623617 7.163149 6.828201 7.156396 0.000000 3.569654 2.913406 4.422695 2.753406 3.301442 4.739778 5.651928 4.215715 4.836552 3.856000 3.449291 3.382790 3.007843 4.586451 5.691222 4.564297 5.934937 6.501682 6.516877 6.071619 4.448772 5.044205 5.043554 6.259553 6.973308 6.224960 6.768957 1.697010 0.000000 3.491652 3.532186 3.385844 4.178658 3.462175 3.404753 3.911311 3.409811 3.933098 4.067861 4.176668 3.954365 2.790924 5.317624 6.096261 5.778247 7.136570 7.332738 7.792097 7.531787 5.567957 6.109799 6.408629 7.764585 8.197228 7.966447 8.369840 1.374804 2.743112 0.000000 3.411878 3.728677 3.440904 4.282038 4.033947 3.870630 4.421534 4.107076 4.798772 3.701252 4.875555 4.807761 3.749450 6.203559 7.055117 6.558438 7.937739 8.214626 8.592882 8.242518 6.164080 6.583170 7.058533 8.359605 8.834218 8.433253 9.000596 2.043802 2.797954 1.094469 0.000000 4.159478 4.388927 3.536941 5.230261 4.055991 3.209826 3.293874 3.486501 3.795244 4.845797 4.854774 4.594161 3.374544 5.869262 6.417614 6.530468 7.813678 7.837294 8.453777 8.331552 6.274928 6.782973 7.154226 8.516063 8.802707 8.831881 9.140723 2.619773 4.161345 1.454879 2.136135 0.000000 4.880055 4.904933 4.115424 5.793770 4.184138 3.286134 3.092760 3.333768 3.225985 5.744214 4.781349 4.383360 3.263359 5.455135 5.760108 6.290738 7.452917 7.318995 8.047662 8.104043 6.186664 6.771117 6.975493 8.330415 8.502052 8.805746 8.907418 3.295970 4.972421 2.571321 3.472162 1.416585 0.000000 4.637956 5.225516 3.823137 6.099698 5.120713 3.784711 3.662572 4.468256 4.883134 5.125306 6.101868 5.969516 4.776917 7.278206 7.812142 7.930043 9.223085 9.245713 9.866266 9.714296 7.466143 7.838014 8.435223 9.762822 10.016779 10.011015 10.442939 3.793355 5.121808 2.442034 2.528113 1.418850 2.409363 0.000000 5.024250 4.747727 4.451801 5.548166 3.808412 3.471064 3.435680 3.075798 2.716834 5.970108 4.106299 3.531077 2.493974 4.459790 4.708453 5.337528 6.443630 6.274263 7.022924 7.142927 5.502865 6.216191 6.156424 7.519792 7.701394 8.078979 8.025284 3.096824 4.754463 2.845075 3.897914 2.173019 1.088263 3.406269 0.000000 4.565007 5.296302 3.932324 6.077186 5.463635 4.266901 4.312996 5.012543 5.594005 4.825103 6.504953 6.452676 5.277244 7.823860 8.474915 8.363662 9.699848 9.812438 10.359927 10.103260 7.823454 8.133928 8.820617 10.124554 10.445393 10.265376 10.823570 3.963996 5.001681 2.607988 2.212990 2.163687 3.401228 1.093054 4.314930 0.000000 5.826230 6.015994 4.812436 6.979152 5.272024 3.894877 3.304533 4.197027 3.962176 6.676414 5.930472 5.592578 4.575151 6.555627 6.673765 7.478290 8.554732 8.311983 9.110910 9.266015 7.260465 7.761273 8.072173 9.377862 9.430430 9.900285 9.972115 4.677493 6.340171 3.826794 4.580642 2.451910 1.395018 2.774686 2.143485 3.867717 0.000000 5.630079 6.283716 4.572036 7.237863 6.045617 4.330745 3.851531 5.149195 5.401868 6.156948 7.040543 6.907378 5.754131 8.135816 8.508426 8.900861 10.133051 10.048722 10.750214 10.701269 8.379323 8.710147 9.363377 10.671484 10.817218 10.987188 11.365021 5.042233 6.459187 3.744893 3.917826 2.460270 2.790063 1.392167 3.877995 2.152019 2.407101 0.000000 6.561450 6.623269 5.546445 7.575738 5.708136 4.442477 3.767051 4.570173 4.084076 7.483298 6.204057 5.802550 4.929846 6.566227 6.490421 7.564710 8.515405 8.163386 9.020597 9.300042 7.459542 7.994484 8.178459 9.440315 9.409497 10.061148 9.985222 5.382168 7.057926 4.715403 5.559585 3.433019 2.150451 3.868066 2.451233 4.961113 1.093449 3.401930 0.000000 6.245502 7.052869 5.168148 7.996899 6.946167 5.113960 4.604796 6.067907 6.389474 6.635652 8.016450 7.942940 6.789642 9.202269 9.592103 9.946655 11.194618 11.123811 11.818059 11.738466 9.325698 9.585795 10.353263 11.642713 11.782051 11.910590 12.365856 5.940898 7.246260 4.594026 4.560181 3.442318 3.883373 2.152948 4.971328 2.469591 3.403161 1.093406 4.312962 0.000000 6.167752 6.638794 5.025196 7.636731 6.119837 4.384655 3.687238 5.040572 5.015525 6.870974 6.976830 6.758999 5.685475 7.832761 8.016834 8.715206 9.846754 9.642532 10.421546 10.513186 8.297031 8.683042 9.210955 10.505499 10.556502 10.945678 11.160092 5.417260 6.995470 4.302805 4.776440 2.854914 2.432197 2.422870 3.406649 3.409432 1.398392 1.400388 2.161687 2.166021 0.000000 7.092934 7.608542 5.870337 8.630764 7.056983 5.192435 4.355223 5.898346 5.794272 7.786550 7.911071 7.705878 6.680392 8.713578 8.796401 9.642381 10.722007 10.455152 11.273187 11.424562 9.187939 9.536826 10.100179 11.363892 11.345679 11.836575 12.021563 6.500509 8.083761 5.394555 5.841129 3.947239 3.422571 3.415628 4.305191 4.313693 2.169419 2.171620 2.499475 2.506048 1.092332 0.000000 2.333469 3.601154 1.330301 4.508631 4.088265 2.423710 2.749940 3.634237 4.567131 2.561285 5.519617 6.233636 6.025101 7.706765 8.220273 8.511981 9.897771 10.233853 10.199201 10.472005 6.338723 6.098024 7.630088 8.622716 8.696645 8.577382 9.571077 4.773106 5.343755 4.042165 3.831826 3.994228 4.715481 3.788426 5.289128 3.698989 5.167402 4.346685 5.986395 4.673263 5.013076 5.743218 0.000000 3.653516 4.796620 2.384091 5.783121 4.995738 2.827951 2.571253 4.194106 4.907351 3.983541 6.392288 6.999550 6.670415 8.415414 8.786246 9.330144 10.675894 10.890551 10.988114 11.323993 7.269361 7.057289 8.547758 9.559442 9.528412 9.619093 10.501041 5.619483 6.471068 4.691683 4.601934 4.186485 4.670612 3.696488 5.397388 3.799671 4.723321 3.773931 5.478716 3.945145 4.310178 4.829328 1.424134 0.000000 4.019550 5.039913 2.727173 6.043205 5.089331 2.844272 2.410642 4.169588 4.770034 4.459451 6.448736 7.152163 7.026994 8.492493 8.733680 9.508924 10.805228 11.003551 11.022944 11.529538 7.188290 6.877306 8.476981 9.397423 9.241176 9.490749 10.368464 6.190544 7.065584 5.396004 5.455476 4.836646 5.052381 4.521237 5.664216 4.783025 4.984376 4.455267 5.558006 4.684900 4.693530 5.084237 2.088132 1.102564 0.000000 4.039333 5.029253 2.715665 6.058138 5.032560 2.803285 2.330296 4.099973 4.669566 4.506797 6.345831 6.747582 6.197629 8.129696 8.478452 9.044383 10.367437 10.487938 10.758670 11.019531 7.389480 7.351384 8.599246 9.714788 9.717329 9.874443 10.592061 5.254433 6.337554 4.185280 4.210095 3.405376 3.814385 2.801655 4.656251 3.104055 3.734420 2.705679 4.542941 2.961651 3.221762 3.774860 2.090084 1.100480 1.806035 0.000000 4.352921 5.612586 3.251833 6.529999 5.967648 3.896912 3.660725 5.253896 5.997486 4.441096 7.383312 7.999605 7.605450 9.440726 9.852004 10.308794 11.674373 11.908054 12.006424 12.283996 8.234939 7.968844 9.527202 10.514981 10.500061 10.510169 11.471611 6.415290 7.160295 5.409123 5.136850 4.933552 5.545947 4.190933 6.352508 4.078811 5.522400 4.170701 6.317800 4.054987 4.885754 5.295499 2.021716 1.096538 1.793246 1.793995 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2948,-2.5212,.891;-.0087,-2.0767,.7791;2.263,-2.104,-.0348;-.8115,-2.3898,1.4359;-.3483,-1.2327,-.2394;1.8635,-1.2986,-1.1301;2.5612,-.9483,-1.8855;.5637,-.8685,-1.1773;.1947,-.1969,-1.9511;1.5828,-3.1705,1.7163;-1.6629,-.6562,-.3067;-1.8246,.689,-.1272;-.6643,1.8084,.5063;-3.0986,1.3737,-.5713;-3.3521,1.5897,-1.7289;-3.8371,1.7642,.4646;-5.0531,2.4406,.1455;-4.8509,3.3476,-.4432;-5.7157,1.7837,-.4383;-5.5175,2.6994,1.1041;-2.7197,-1.6409,-.6042;-2.5007,-2.8138,-.8207;-3.9501,-1.1051,-.5788;-5.0288,-1.9789,-.9039;-4.9285,-2.3546,-1.9333;-5.0524,-2.8374,-.2171;-5.943,-1.382,-.8049;.4196,.8017,1.6369;-.3987,-.0618,2.8471;1.7829,.8856,1.4804;2.3074,.4094,2.3147;2.6817,1.3749,.4464;2.3223,1.9388,-.8024;4.0692,1.1893,.6779;1.274,2.1206,-1.0316;4.3834,.7578,1.6318;3.2865,2.273,-1.7535;5.0302,1.5279,-.2708;2.9666,2.7061,-2.7052;6.0887,1.3707,-.0461;4.6473,2.0682,-1.5047;5.3968,2.337,-2.2524;3.5108,-2.5218,.1601;4.5278,-2.1782,-.7759;4.3078,-2.6056,-1.7682;4.6448,-1.0866,-.8512;5.4541,-2.6196,-.3891; 0.2742283 0.1182119 0.1025357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9178,3.0065,.3321;1.4345,1.7684,.6631;.2875,3.1981,-.9066;1.9666,1.5636,1.5845;1.3319,.7355,-.2244;.2713,2.1328,-1.8408;-.1937,2.2178,-2.819;.7781,.9213,-1.4503;.7464,.0384,-2.0869;.9687,3.829,1.0438;1.7494,-.5899,.1414;.82,-1.5841,.268;-.8998,-1.4042,.3643;1.2462,-3.0357,.257;1.5928,-3.6045,-.7467;1.1124,-3.5997,1.4548;1.4738,-4.9781,1.5403;.8659,-5.5833,.8515;2.5352,-5.1131,1.2824;1.2906,-5.2767,2.5789;3.2083,-.7173,.3157;3.9885,.1895,.118;3.5749,-1.9347,.7465;4.9748,-2.1594,.8946;5.4911,-2.0499,-.0709;5.4089,-1.4439,1.6082;5.0797,-3.1851,1.2674;-1.1751,.2831,1.1015;-.3962,.5629,2.5831;-2.0353,1.1436,.4615;-2.2597,2.0151,1.0844;-2.6429,1.2141,-.8585;-2.4639,.3071,-1.9319;-3.434,2.3607,-1.1277;-1.8807,-.5994,-1.7818;-3.5948,3.0815,-.3219;-3.0236,.5469,-3.1869;-3.9957,2.5956,-2.3796;-2.8612,-.1787,-3.9886;-4.6022,3.4914,-2.5392;-3.7892,1.6917,-3.4291;-4.2286,1.8701,-4.4132;-.2382,4.3971,-1.1426;-.8394,4.6718,-2.4039;-.0986,4.594,-3.2167;-1.6848,3.9939,-2.596;-1.2046,5.7041,-2.3448; 0.000000 1.381803 0.000000 1.403019 2.413201 0.000000 2.179517 1.083531 3.420005 0.000000 2.374563 1.365685 2.760482 2.088260 0.000000 2.429618 2.784861 1.416977 3.864046 2.385360 0.000000 3.433196 3.870111 2.202166 4.948267 3.355024 1.086374 0.000000 2.746681 2.369531 2.391582 3.321874 1.357898 1.370023 2.120970 0.000000 3.832819 3.320961 3.403972 4.158633 2.073041 2.161636 2.483839 1.088976 0.000000 1.088886 2.146620 2.160206 2.533771 3.363045 3.418323 4.343797 3.835546 4.921335 0.000000 3.696229 2.435782 4.193365 2.601427 1.436988 3.677925 4.519145 2.400156 2.523108 4.577197 0.000000 4.592118 3.431214 4.953055 3.599447 2.425957 4.308564 5.001146 3.038340 2.860677 5.470473 1.366820 0.000000 4.770637 3.950143 4.919957 4.302625 3.147284 4.329495 4.873448 3.393528 3.286244 5.598166 2.780437 1.731869 0.000000 6.051554 4.824899 6.413464 4.840947 3.802762 5.662517 6.255667 4.334935 3.897866 6.915196 2.499663 1.512840 2.697819 0.000000 6.732345 5.557029 6.928487 5.681859 4.379090 5.988286 6.433077 4.652067 3.972782 7.671521 3.146564 2.389265 3.505486 1.204606 0.000000 6.703766 5.435761 7.243397 5.235121 4.654292 6.665612 7.335825 5.384349 5.090536 7.441471 3.345117 2.357250 3.171448 1.330755 2.253359 0.000000 8.094654 6.803466 8.616562 6.560450 5.981667 7.965123 8.576989 6.650652 6.233062 8.835585 4.614039 3.683129 4.448555 2.339201 2.670465 1.427590 0.000000 8.605608 7.376045 8.974251 7.268205 6.426644 8.193858 8.686242 6.900389 6.344379 9.414799 5.120380 4.041733 4.562817 2.643529 2.645391 2.087891 1.100085 0.000000 8.333481 6.996450 8.883662 6.707696 6.158314 8.208689 8.832319 6.853412 6.410129 9.081414 4.730593 4.052710 5.137881 2.651191 2.698393 2.084372 1.100616 1.787029 0.000000 8.590591 7.302363 9.218282 6.945170 6.633783 8.687544 9.354528 7.410289 7.093374 9.239785 5.302612 4.381410 4.969732 3.227308 3.734620 2.026711 1.096121 1.805152 1.804663 0.000000 4.371905 3.073424 5.035427 2.890414 2.433812 4.625998 5.478598 3.421978 3.522022 5.120072 1.474779 2.541123 4.165355 3.037758 3.474787 3.741456 4.760501 5.426876 4.550826 5.439386 0.000000 4.172550 3.051684 4.878341 2.850801 2.733632 4.629304 5.498207 3.647126 3.923680 4.818927 2.370971 3.634184 5.147376 4.235726 4.569612 4.941409 5.920416 6.604056 5.620097 6.573733 1.212521 0.000000 5.625539 4.277948 6.315397 3.940430 3.619860 5.843938 6.645091 4.561169 4.463290 6.332484 2.346639 2.817940 4.522119 2.621934 2.991047 3.055820 3.782505 4.545522 3.386801 4.443494 1.342298 2.253498 0.000000 6.592635 5.292976 7.342911 4.836007 4.785823 6.930295 7.724300 5.709851 5.621345 7.206445 3.665269 4.240993 5.946643 3.882956 4.027446 4.160173 4.540855 5.348645 3.850479 5.111514 2.352753 2.663398 1.425641 0.000000 6.829657 5.619069 7.437494 5.312275 5.008071 6.919035 7.621125 5.739594 5.562087 7.500395 4.022026 4.706411 6.438094 4.370174 4.250871 4.889073 5.225818 5.893032 4.466732 5.922641 2.671387 2.703415 2.086461 1.100358 0.000000 6.450120 5.196893 7.355303 4.571132 4.972935 7.147236 8.024763 6.032637 6.131024 6.916433 4.033908 4.782578 6.430198 4.656979 4.977552 4.809458 5.289629 6.192376 4.671917 5.708958 2.653466 2.628001 2.084954 1.099808 1.787056 0.000000 7.518772 6.179792 8.272616 5.687048 5.625189 7.814185 8.584779 6.538526 6.357636 8.133133 4.369621 4.659007 6.304018 3.967230 4.048551 3.993300 4.036289 4.866208 3.192399 4.522323 3.240005 3.728285 2.024714 1.096358 1.802563 1.804531 0.000000 3.519846 3.034563 3.830028 3.426823 2.871925 3.764439 4.480640 3.276256 3.730675 4.144014 3.199490 2.856904 1.861781 4.194049 5.117658 4.520351 5.906765 6.216296 6.551197 6.258886 4.564265 5.257256 5.254208 6.620481 7.159293 6.825536 7.153893 0.000000 3.572807 2.913976 4.426079 2.753385 3.301273 4.741482 5.653506 4.216103 4.836268 3.860040 3.448820 3.383578 3.007669 4.588874 5.693030 4.569012 5.940309 6.508957 6.519329 6.078296 4.446578 5.043948 5.037861 6.253786 6.966361 6.218995 6.764850 1.697122 0.000000 3.494026 3.531396 3.389462 4.177613 3.460525 3.405890 3.912409 3.408751 3.931138 4.071212 4.175117 3.953598 2.791089 5.317536 6.096486 5.778702 7.138145 7.336176 7.791643 7.534252 5.565940 6.108545 6.405529 7.761435 8.193187 7.964024 8.367196 1.374756 2.743201 0.000000 3.412589 3.726392 3.442706 4.279685 4.031171 3.870028 4.421026 4.104773 4.795958 3.703366 4.873265 4.806885 3.749636 6.203749 7.055124 6.560083 7.940587 8.219438 8.593160 8.246761 6.160895 6.580815 7.053908 8.354781 8.828043 8.428931 8.996829 2.043681 2.797897 1.094461 0.000000 4.160404 4.387220 3.539196 5.228518 4.053386 3.209616 3.293797 3.484085 3.791877 4.847728 4.852455 4.592461 3.374778 5.867646 6.416523 6.528845 7.813103 7.838304 8.451576 8.331750 6.272588 6.780713 7.151966 8.513734 8.799703 8.830627 9.138378 2.619675 4.161319 1.454861 2.136167 0.000000 4.883464 4.905785 4.120564 5.794181 4.184119 3.289798 3.096959 3.334603 3.225239 5.748162 4.780678 4.381814 3.263060 5.452492 5.758617 6.286688 7.449486 7.316458 8.043695 8.100746 6.186659 6.771159 6.976050 8.331114 8.502922 8.807850 8.907077 3.295885 4.972524 2.571335 3.472264 1.416588 0.000000 4.635367 5.221140 3.821009 6.095698 5.115764 3.780239 3.657918 4.462918 4.877400 5.124026 6.097909 5.967112 4.777329 7.276127 7.810062 7.928756 9.222952 9.247282 9.863952 9.715464 7.461769 7.833205 8.431294 9.758595 10.011349 10.007823 10.439114 3.793187 5.121589 2.441984 2.528130 1.418828 2.409368 0.000000 5.030203 4.751301 4.459584 5.550888 3.811607 3.478429 3.443522 3.080860 2.720572 5.976149 4.108122 3.530663 2.493199 4.457536 4.708212 5.332586 6.439146 6.270325 7.018796 7.137971 5.505599 6.219240 6.159414 7.523013 7.705463 8.083526 8.026870 3.096828 4.754750 2.845105 3.898005 2.173032 1.088267 3.406273 0.000000 4.560411 5.290440 3.927886 6.071852 5.457650 4.260817 4.306847 5.006202 5.587681 4.821814 6.500382 6.450379 5.277886 7.822435 8.473169 8.363811 9.701386 9.815969 10.358721 10.106526 7.817955 8.127960 8.815210 10.118643 10.437818 10.260177 10.818665 3.963874 5.001410 2.607959 2.212960 2.163700 3.401255 1.093067 4.314957 0.000000 5.828258 6.015816 4.815857 6.978726 5.270934 3.896649 3.306908 4.196348 3.960026 6.679139 5.928918 5.590310 4.574831 6.551822 6.670812 7.473061 8.549800 8.307548 9.105543 9.261298 7.259742 7.760142 8.072772 9.378633 9.431471 9.902705 9.971576 4.677337 6.340158 3.826793 4.580769 2.451898 1.395007 2.774704 2.143476 3.867747 0.000000 5.627221 6.279354 4.569379 7.233856 6.040592 4.325791 3.845916 5.143583 5.395650 6.155282 7.036339 6.904494 5.754394 8.132700 8.505254 8.898204 10.131306 10.048350 10.746544 10.700747 8.374901 8.704898 9.360020 10.667841 10.812517 10.984871 11.361379 5.042039 6.458956 3.744866 3.917914 2.460243 2.790050 1.392182 3.877985 2.152040 2.407099 0.000000 6.564736 6.624448 5.551233 7.576494 5.708531 4.446231 3.771850 4.571433 4.083951 7.487081 6.203556 5.800488 4.929244 6.561848 6.487204 7.558021 8.508541 8.156373 9.014042 9.292981 7.460331 7.994874 8.180908 9.443141 9.413282 10.065749 9.986074 5.382004 7.057953 4.715392 5.559708 3.432996 2.150421 3.868082 2.451188 4.961142 1.093449 3.401941 0.000000 6.240963 7.047309 5.163369 7.991815 6.940162 5.107286 4.597238 6.061177 6.382374 6.632254 8.011539 7.939840 6.790039 9.199107 9.588602 9.944402 11.193370 11.124050 11.814534 11.738747 9.320244 9.579236 10.348951 11.637936 11.775867 11.907070 12.361361 5.940723 7.245989 4.594020 4.560287 3.442310 3.883367 2.152981 4.971324 2.469631 3.403153 1.093413 4.312967 0.000000 6.167011 6.636251 5.025153 7.634284 6.116416 4.382402 3.684662 5.036856 5.010707 6.871223 6.973609 6.756138 5.685436 7.828856 8.013200 8.710800 9.842840 9.639441 10.416464 10.510005 8.294162 8.679372 9.209568 10.504066 10.554679 10.945870 11.157891 5.417065 6.995318 4.302795 4.776568 2.854895 2.432188 2.422892 3.406644 3.409459 1.398395 1.400387 2.161711 2.166005 0.000000 7.091868 7.605886 5.869803 8.628210 7.053497 5.189901 4.352285 5.894551 5.789406 7.786420 7.907732 7.702834 6.680323 8.709181 8.792175 9.637326 10.717229 10.450951 11.267364 11.420484 9.185019 9.532875 10.099093 11.362782 11.344287 11.837230 12.019472 6.500313 8.083598 5.394550 5.841265 3.947224 3.422579 3.415638 4.305207 4.313700 2.169447 2.171602 2.499547 2.505989 1.092335 0.000000 2.333409 3.601166 1.330332 4.508498 4.088460 2.423737 2.749898 3.634371 4.567246 2.561184 5.519938 6.235786 6.030260 7.707699 8.217967 8.515871 9.900727 10.237355 10.198854 10.477088 6.337400 6.095696 7.628846 8.620572 8.691187 8.577498 9.569636 4.779028 5.348574 4.048272 3.836681 3.999415 4.722844 3.789590 5.298293 3.697511 5.173299 4.346884 5.993278 4.670715 5.015771 5.745118 0.000000 3.653350 4.796559 2.384060 5.782901 4.995906 2.827968 2.571262 4.194252 4.907514 3.983309 6.392679 7.002107 6.677165 8.416358 8.784002 9.333664 10.678433 10.893650 10.987319 11.328630 7.267974 7.054040 8.547290 9.557820 9.523610 9.619784 10.499787 5.626842 6.476901 4.699913 4.609056 4.194824 4.681040 3.701616 5.408927 3.802106 4.732741 3.778019 5.488773 3.945870 4.316626 4.834551 1.424079 0.000000 4.018361 5.038547 2.726541 6.041488 5.087982 2.843808 2.411128 4.168581 4.769028 4.458321 6.447061 7.152332 7.031629 8.490357 8.727888 9.509263 10.804004 11.002546 11.018428 11.530343 7.184955 6.871917 8.474895 9.394200 9.234758 9.490398 10.365119 6.195936 7.069398 5.402375 5.460821 4.843385 5.061888 4.525151 5.675008 4.784498 4.993580 4.458939 5.568370 4.685859 4.699919 5.089983 2.088152 1.102540 0.000000 4.040108 5.030370 2.716144 6.059328 5.034071 2.803656 2.329729 4.101119 4.670750 4.507427 6.348111 6.752108 6.206378 8.132943 8.479250 9.049647 10.372212 10.493454 10.760467 11.026162 7.390296 7.350186 8.601393 9.715913 9.715793 9.877518 10.593505 5.263197 6.344735 4.194697 4.217950 3.415268 3.826261 2.807668 4.668967 3.106776 3.744797 2.709667 4.553477 2.960847 3.228407 3.779319 2.089967 1.100524 1.806003 0.000000 4.352845 5.612625 3.251878 6.529850 5.967925 3.896964 3.660719 5.254109 5.997717 4.440941 7.383865 8.002725 7.613140 9.442376 9.850289 10.313382 11.678065 11.912459 12.006400 12.290074 8.233250 7.965129 9.526234 10.512553 10.494092 10.509872 11.469848 6.423781 7.167279 5.418833 5.145980 4.943479 5.557307 4.198838 6.364562 4.084526 5.533081 4.177856 6.328842 4.059266 4.894418 5.303036 2.021734 1.096547 1.793266 1.794022 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2967,-2.5226,.8878;-.0064,-2.0765,.7776;2.2647,-2.1043,-.0377;-.8091,-2.391,1.4339;-.3462,-1.2309,-.2396;1.8655,-1.2958,-1.1308;2.5633,-.944,-1.8855;.5657,-.8651,-1.1769;.1969,-.192,-1.9494;1.5846,-3.1739,1.7115;-1.6613,-.6556,-.3067;-1.8243,.6895,-.1269;-.6666,1.8089,.5103;-3.0979,1.3724,-.5744;-3.3507,1.5831,-1.7332;-3.8374,1.7667,.4593;-5.0544,2.4396,.1364;-4.8532,3.3454,-.4545;-5.7145,1.7796,-.4467;-5.5209,2.7001,1.0935;-2.7174,-1.6413,-.6035;-2.4974,-2.8131,-.8241;-3.9486,-1.1077,-.572;-5.0268,-1.9821,-.8966;-4.9249,-2.3609,-1.9247;-5.0519,-2.8389,-.2074;-5.9412,-1.385,-.8004;.4181,.8019,1.6397;-.3999,-.0643,2.8482;1.7813,.8861,1.483;2.306,.4079,2.316;2.6798,1.3766,.4491;2.3198,1.9453,-.7974;4.0672,1.1879,.6785;1.2717,2.1299,-1.0246;4.3817,.7529,1.6307;3.2835,2.2807,-1.7486;5.0276,1.5277,-.2703;2.9632,2.7175,-2.6984;6.0861,1.3681,-.0473;4.6442,2.0726,-1.502;5.3934,2.3424,-2.2498;3.5122,-2.5241,.1553;4.5283,-2.182,-.782;4.3054,-2.6072,-1.7746;4.648,-1.0905,-.8559;5.4541,-2.6263,-.3977; 0.2740133 0.1182628 0.1025457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9163,3.0055,.3311;1.4305,1.7667,.6627;.2864,3.1979,-.9076;1.9628,1.5618,1.5838;1.3267,.7338,-.2247;.2679,2.1322,-1.8413;-.1981,2.2175,-2.819;.7732,.9202,-1.4506;.7405,.0374,-2.0873;.9682,3.828,1.0429;1.745,-.5914,.1405;.8167,-1.5866,.2669;-.9032,-1.4083,.3639;1.2447,-3.0372,.2564;1.5861,-3.6079,-.748;1.1202,-3.5983,1.4567;1.4866,-4.9753,1.5437;.8743,-5.5848,.8628;2.546,-5.1079,1.2765;1.3139,-5.2707,2.5851;3.2039,-.7176,.3163;3.9835,.1906,.123;3.571,-1.9363,.7423;4.9709,-2.1598,.8934;5.4916,-2.033,-.0676;5.3995,-1.4551,1.621;5.0766,-3.1911,1.2503;-1.1793,.2781,1.1025;-.3995,.5567,2.5842;-2.0387,1.1395,.463;-2.2621,2.011,1.0863;-2.6447,1.2124,-.8576;-2.4699,.304,-1.9305;-3.4288,2.3635,-1.1282;-1.8919,-.6057,-1.7797;-3.5863,3.0857,-.323;-3.0264,.5468,-3.1864;-3.9874,2.6015,-2.3811;-2.8671,-.18,-3.9877;-4.5884,3.5007,-2.5417;-3.7848,1.6962,-3.4301;-4.2217,1.877,-4.4148;-.2375,4.3978,-1.1437;-.8366,4.6738,-2.4058;-.0953,4.5924,-3.2179;-1.6843,3.9988,-2.598;-1.1978,5.7075,-2.3478; 0.000000 1.381683 0.000000 1.402964 2.413104 0.000000 2.179124 1.083416 3.419668 0.000000 2.374467 1.365686 2.760443 2.088321 0.000000 2.429544 2.784823 1.416943 3.863872 2.385347 0.000000 3.433108 3.870087 2.202088 4.948131 3.355058 1.086402 0.000000 2.746609 2.369510 2.391601 3.321821 1.357865 1.370069 2.121090 0.000000 3.832748 3.321019 3.403932 4.158751 2.073134 2.161561 2.483820 1.088958 0.000000 1.088893 2.146440 2.160176 2.533229 3.362916 3.418279 4.343727 3.835479 4.921267 0.000000 3.696076 2.435600 4.193389 2.601352 1.436856 3.677961 4.519286 2.400144 2.523370 4.576967 0.000000 4.593628 3.431855 4.954939 3.600028 2.426090 4.309867 5.002330 3.038971 2.860986 5.471960 1.366791 0.000000 4.774229 3.951642 4.924255 4.303878 3.147566 4.332347 4.875865 3.394747 3.286347 5.601895 2.780297 1.731796 0.000000 6.052084 4.824576 6.414747 4.840292 3.802432 5.663663 6.257096 4.335507 3.898709 6.915582 2.499102 1.512483 2.697858 0.000000 6.734273 5.558791 6.930577 5.683761 4.380802 5.990135 6.434860 4.653773 3.974487 7.673400 3.148622 2.389093 3.503030 1.204597 0.000000 6.702131 5.432247 7.243791 5.229975 4.651525 6.666449 7.337738 5.384136 5.091360 7.439308 3.341269 2.356837 3.175575 1.330819 2.253419 0.000000 8.092565 6.799548 8.616876 6.554581 5.978890 7.966224 8.579519 6.650683 6.234424 8.832755 4.610268 3.682770 4.452769 2.339261 2.670533 1.427641 0.000000 8.606920 7.375250 8.978638 7.264962 6.427501 8.199558 8.693789 6.904859 6.350602 9.415013 5.120002 4.042855 4.566410 2.644920 2.647586 2.087998 1.100096 0.000000 8.329281 6.991465 8.880391 6.702201 6.153506 8.205437 8.829717 6.849587 6.406886 9.077085 4.725529 4.050866 5.139748 2.649853 2.696262 2.084351 1.100600 1.787023 0.000000 8.586854 7.296133 9.217970 6.935898 6.629407 8.688487 9.357504 7.409827 7.094737 9.234901 5.296938 4.381088 4.976691 3.227398 3.734747 2.026758 1.096122 1.805069 1.804746 0.000000 4.369806 3.071945 5.033965 2.888422 2.433805 4.625689 5.478907 3.422342 3.523568 5.117509 1.474882 2.540948 4.165036 3.036825 3.479019 3.733721 4.752222 5.423634 4.541919 5.426776 0.000000 4.168290 3.048471 4.875871 2.845624 2.733989 4.629686 5.499913 3.648863 3.927561 4.813387 2.371226 3.634256 5.147239 4.235237 4.575438 4.932854 5.910975 6.600799 5.609878 6.558529 1.212435 0.000000 5.624788 4.277889 6.314313 3.941008 3.619628 5.842812 6.644010 4.560234 4.462466 6.331828 2.346320 2.816830 4.521081 2.619044 2.992454 3.046125 3.771233 4.538553 3.375576 4.428100 1.342189 2.253354 0.000000 6.590674 5.292026 7.341197 4.834926 4.785804 6.929549 7.724066 5.709742 5.622124 7.204041 3.665162 4.240149 5.945613 3.880711 4.030854 4.149064 4.526596 5.339865 3.836364 5.090475 2.352727 2.663294 1.425699 0.000000 6.817516 5.609211 7.427057 5.301147 5.002637 6.912452 7.616375 5.735565 5.562215 7.486314 4.019752 4.708085 6.439696 4.375993 4.265704 4.887027 5.224313 5.899258 4.465181 5.913750 2.666635 2.693504 2.086628 1.100262 0.000000 6.454437 5.201077 7.361220 4.573196 4.978535 7.154698 8.033323 6.039768 6.138799 6.919646 4.036465 4.780458 6.426957 4.650460 4.978771 4.788768 5.263817 6.173070 4.647926 5.672693 2.658317 2.637713 2.084951 1.099894 1.787099 0.000000 7.519994 6.182108 8.271678 5.691822 5.625132 7.811452 8.581007 6.535733 6.353241 8.135642 4.369132 4.657058 6.302500 3.961630 4.043544 3.982648 4.019600 4.851770 3.174648 4.501546 3.239930 3.728462 2.024656 1.096357 1.802857 1.804203 0.000000 3.525013 3.036481 3.835916 3.428143 2.872109 3.768064 4.483583 3.277655 3.730779 4.149350 3.198873 2.856367 1.861567 4.193133 5.115876 4.520905 5.907583 6.216752 6.551048 6.261172 4.563095 5.255592 5.253383 6.619053 7.156139 6.822921 7.154856 0.000000 3.578326 2.916334 4.431578 2.755258 3.301653 4.744727 5.656228 4.217434 4.836545 3.866199 3.447987 3.382654 3.007365 4.586701 5.691185 4.565540 5.936593 6.504158 6.517175 6.074047 4.444313 5.040063 5.037104 6.251401 6.960118 6.213141 6.768475 1.697310 0.000000 3.497382 3.531063 3.394355 4.176894 3.458783 3.408163 3.914253 3.408350 3.929743 4.075002 4.173284 3.952583 2.791092 5.316765 6.094519 5.780318 7.140501 7.339059 7.791721 7.538796 5.563753 6.105959 6.403675 7.759220 8.188482 7.962354 8.366626 1.374665 2.743339 0.000000 3.414943 3.724814 3.446631 4.277727 4.028526 3.871192 4.421966 4.103498 4.794004 3.706522 4.870684 4.805445 3.749590 6.202421 7.052974 6.560502 7.941677 8.220877 8.592552 8.249635 6.157545 6.576400 7.051535 8.351611 8.820683 8.426099 8.996883 2.043464 2.797826 1.094447 0.000000 4.160482 4.384743 3.540637 5.226092 4.049899 3.208882 3.292894 3.481304 3.788522 4.848340 4.849719 4.591324 3.375371 5.867541 6.414622 6.532484 7.818116 7.845131 8.452490 8.339895 6.269759 6.777842 7.149092 8.510956 8.795262 8.829980 9.135240 2.619724 4.161372 1.454884 2.136069 0.000000 4.886687 4.906825 4.125270 5.794927 4.184288 3.293268 3.100303 3.335827 3.225286 5.751505 4.780801 4.382282 3.263554 5.453851 5.757813 6.292020 7.456261 7.325612 8.045663 8.110794 6.187395 6.773170 6.975322 8.331293 8.503956 8.811043 8.904054 3.296325 4.973184 2.571537 3.472415 1.416622 0.000000 4.628381 5.213066 3.814114 6.088262 5.107506 3.771909 3.649300 4.454675 4.869714 5.117791 6.091737 5.964355 4.778232 7.275058 7.807142 7.932073 9.228186 9.255110 9.864220 9.724352 7.454717 7.824894 8.425219 9.752064 10.001367 10.003914 10.433212 3.792873 5.120841 2.441851 2.527728 1.418803 2.409299 0.000000 5.038141 4.757290 4.469085 5.556096 3.817279 3.487793 3.452486 3.088631 2.727280 5.983700 4.112738 3.533730 2.493339 4.460548 4.708974 5.338780 6.446209 6.279064 7.021780 7.147790 5.511205 6.226959 6.162349 7.527248 7.712663 8.090169 8.026531 3.097756 4.756218 2.845480 3.898383 2.173099 1.088265 3.406242 0.000000 4.550571 5.280068 3.918171 6.062184 5.447745 4.250750 4.296925 4.996622 5.579103 4.812462 6.492933 6.446999 5.278854 7.820716 8.469826 8.366181 9.705606 9.822451 10.358464 10.114224 7.808999 8.116754 8.808046 10.110421 10.424658 10.253849 10.812843 3.963411 5.000278 2.607770 2.212341 2.163667 3.401192 1.093034 4.314961 0.000000 5.827847 6.013955 4.816206 6.976933 5.268387 3.895529 3.305382 4.194003 3.956932 6.679079 5.927068 5.589813 4.575506 6.552902 6.669530 7.478930 8.557794 8.319168 9.107405 9.273181 7.258414 7.760005 8.070085 9.376976 9.430732 9.905267 9.965660 4.677551 6.340387 3.826910 4.580812 2.451946 1.394997 2.774646 2.143403 3.867656 0.000000 5.618328 6.270130 4.559815 7.225349 6.031340 4.314935 3.833771 5.133799 5.386469 6.146987 7.029428 6.901480 5.755455 8.131768 8.502171 8.902388 10.137898 10.058546 10.746966 10.711561 8.367006 8.695818 9.352854 10.660353 10.801907 10.981137 11.353218 5.041774 6.458146 3.744813 3.917625 2.460300 2.790008 1.392230 3.877943 2.152002 2.407031 0.000000 6.566173 6.624587 5.553540 7.576533 5.708149 4.447663 3.773298 4.571592 4.083366 7.488693 6.203450 5.800888 4.929705 6.563762 6.486694 7.564678 8.517438 8.169289 9.016503 9.305762 7.461283 7.997878 8.179649 9.443479 9.416425 10.070746 9.980247 5.382296 7.058406 4.715505 5.559795 3.433009 2.150366 3.868023 2.451011 4.961050 1.093448 3.401894 0.000000 6.229017 7.035766 5.150341 7.981056 6.929082 5.093824 4.582430 6.049537 6.371722 6.620605 8.003206 7.936189 6.791234 9.197728 9.585073 9.948355 11.199961 11.134531 11.814633 11.749792 9.310347 9.567384 10.340278 11.628501 11.762197 11.901505 12.351946 5.940359 7.244870 4.593943 4.559921 3.442374 3.883332 2.153056 4.971289 2.469627 3.403084 1.093423 4.312921 0.000000 6.161314 6.629844 5.019231 7.628361 6.109620 4.374763 3.675560 5.029521 5.003317 6.866079 6.968530 6.754062 5.686414 7.828828 8.010802 8.716083 9.850646 9.651344 10.417563 10.522151 8.288762 8.673938 9.203860 10.498729 10.548185 10.945071 11.149647 5.417044 6.994966 4.302876 4.776498 2.855021 2.432223 2.422937 3.406628 3.409426 1.398403 1.400368 2.161728 2.165954 0.000000 7.084960 7.598676 5.862419 8.621497 7.046105 5.181137 4.341879 5.886511 5.781418 7.779945 7.902185 7.700593 6.681382 8.709203 8.789722 9.643014 10.725782 10.464219 11.268542 11.433702 9.179014 9.526806 10.092681 11.356761 11.337264 11.836384 12.009811 6.500276 8.083148 5.394627 5.841174 3.947354 3.422647 3.415677 4.305217 4.313644 2.169522 2.171574 2.499674 2.505890 1.092339 0.000000 2.333389 3.601078 1.330408 4.508109 4.088485 2.423818 2.749886 3.634499 4.567308 2.561134 5.520071 6.238045 6.035378 7.709444 8.220257 8.517140 9.901993 10.242777 10.196191 10.478040 6.335781 6.092741 7.627730 8.618559 8.679575 8.583433 9.568750 4.785848 5.355073 4.054871 3.842965 4.002864 4.728783 3.784510 5.308124 3.689065 5.175008 4.338104 5.996628 4.657229 5.010950 5.738323 0.000000 3.653328 4.796532 2.384137 5.782571 4.996028 2.828095 2.571322 4.194477 4.907667 3.983261 6.392999 7.004903 6.683343 8.418914 8.786571 9.336743 10.681830 10.901849 10.985541 11.332527 7.266553 7.051730 8.545813 9.555638 9.512822 9.626387 10.497075 5.634584 6.483950 4.708131 4.617088 4.200868 4.689179 3.699864 5.420199 3.797507 4.736717 3.771249 5.494064 3.933332 4.313614 4.828766 1.424137 0.000000 4.017097 5.037020 2.725380 6.039575 5.086226 2.842420 2.410347 4.166885 4.767093 4.457527 6.444925 7.152261 7.034875 8.489789 8.727660 9.508727 10.803540 11.007635 11.012308 11.529976 7.181333 6.868323 8.470479 9.389455 9.221365 9.496323 10.358353 6.201153 7.074109 5.408135 5.466644 4.847085 5.068121 4.521747 5.684724 4.778813 4.995873 4.451023 5.572372 4.673016 4.695240 5.082607 2.088169 1.102479 0.000000 4.041037 5.031558 2.717124 6.060365 5.035734 2.804955 2.330372 4.102922 4.672634 4.507927 6.350538 6.757123 6.214430 8.138274 8.484069 9.056538 10.379948 10.505676 10.762826 11.035248 7.391375 7.350519 8.602404 9.716508 9.709727 9.885611 10.593066 5.271910 6.352467 4.203686 4.226023 3.422726 3.835860 2.806679 4.681209 3.102734 3.750115 2.702476 4.559868 2.947067 3.225877 3.773703 2.089899 1.100566 1.805945 0.000000 4.352830 5.612601 3.251986 6.529467 5.968097 3.897115 3.660809 5.254391 5.997962 4.440863 7.384306 8.006140 7.620647 9.445488 9.853222 10.317203 11.682167 11.921350 12.005169 12.294827 8.231338 7.961592 9.524621 10.509696 10.481535 10.515657 11.467299 6.433061 7.175845 5.429047 5.156565 4.951757 5.566852 4.200799 6.376581 4.083942 5.538919 4.174906 6.335498 4.050189 4.894338 5.299911 2.021784 1.096548 1.793283 1.794171 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.299,-2.5209,.8884;-.0037,-2.0736,.7787;2.2673,-2.1029,-.0369;-.8065,-2.3886,1.4345;-.343,-1.2278,-.2385;1.8687,-1.2934,-1.1293;2.5672,-.9408,-1.8831;.5691,-.8623,-1.1756;.2007,-.1891,-1.9483;1.5864,-3.1724,1.7122;-1.6587,-.6544,-.3071;-1.8241,.6906,-.1285;-.6689,1.8123,.509;-3.0988,1.3702,-.5766;-3.3492,1.5855,-1.7351;-3.8436,1.7554,.4569;-5.0637,2.4224,.1336;-4.8663,3.3338,-.45;-5.7168,1.7622,-.4572;-5.5361,2.6729,1.0904;-2.7136,-1.642,-.6023;-2.4928,-2.8145,-.8177;-3.9449,-1.1084,-.5762;-5.0223,-1.9849,-.8979;-4.912,-2.3794,-1.9191;-5.0561,-2.8311,-.196;-5.936,-1.3842,-.8185;.4155,.8077,1.6405;-.4036,-.0585,2.8486;1.7787,.8917,1.4846;2.3026,.4135,2.3181;2.6781,1.3799,.4505;2.3195,1.9517,-.795;4.0648,1.1842,.6779;1.272,2.1413,-1.0211;4.3784,.7465,1.6292;3.2837,2.2831,-1.7471;5.0258,1.5202,-.2717;2.9643,2.7224,-2.6962;6.0838,1.3554,-.0501;4.6436,2.0681,-1.5025;5.3933,2.3348,-2.2509;3.5145,-2.5236,.1563;4.5306,-2.1834,-.7819;4.3054,-2.6071,-1.7745;4.653,-1.0921,-.855;5.4557,-2.6306,-.3989; 0.2742398 0.1182469 0.1025651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9161,3.0059,.3304;1.4281,1.7664,.6629;.2862,3.1983,-.9083;1.9608,1.5619,1.5838;1.3235,.7333,-.2242;.265,2.1318,-1.8409;-.2021,2.2168,-2.8181;.7693,.9195,-1.4497;.7353,.0364,-2.0859;.9695,3.8287,1.0416;1.7426,-.5916,.1408;.8149,-1.5874,.2674;-.9049,-1.4101,.365;1.2437,-3.0377,.2559;1.5823,-3.6084,-.7494;1.1236,-3.5982,1.4569;1.4923,-4.9747,1.5436;.8775,-5.5858,.8664;2.5506,-5.1062,1.2714;1.3249,-5.2691,2.5861;3.2015,-.7172,.3172;3.9805,.1919,.1259;3.5691,-1.9365,.7409;4.9691,-2.1596,.8928;5.4917,-2.0231,-.0657;5.395,-1.461,1.628;5.0753,-3.1938,1.2409;-1.1814,.2758,1.1039;-.4009,.5545,2.5853;-2.0404,1.1375,.4643;-2.2635,2.0091,1.0876;-2.6454,1.2114,-.8568;-2.4718,.3024,-1.9294;-3.427,2.364,-1.1281;-1.8959,-.6085,-1.778;-3.5837,3.0866,-.3231;-3.0268,.5462,-3.1858;-3.9843,2.6029,-2.3814;-2.8685,-.1811,-3.9867;-4.5836,3.5032,-2.5424;-3.7827,1.6971,-3.4301;-4.2185,1.8787,-4.4151;-.2358,4.3989,-1.1452;-.833,4.6753,-2.4081;-.0914,4.5911,-3.2195;-1.6823,4.0023,-2.6004;-1.1915,5.7101,-2.3515; 0.000000 1.381727 0.000000 1.402901 2.413140 0.000000 2.178974 1.083372 3.419541 0.000000 2.374478 1.365678 2.760513 2.088408 0.000000 2.429506 2.784888 1.416947 3.863883 2.385396 0.000000 3.433080 3.870156 2.202101 4.948166 3.355117 1.086425 0.000000 2.746534 2.369488 2.391612 3.321847 1.357844 1.370090 2.121149 0.000000 3.832685 3.321033 3.403916 4.158882 2.073163 2.161497 2.483759 1.088959 0.000000 1.088902 2.146404 2.160156 2.532915 3.362894 3.418278 4.343744 3.835413 4.921212 0.000000 3.696120 2.435511 4.193525 2.601419 1.436779 3.677995 4.519334 2.400090 2.523393 4.576984 0.000000 4.594807 3.432181 4.956264 3.600502 2.426071 4.310388 5.002607 3.038838 2.860220 5.473335 1.366750 0.000000 4.776889 3.952434 4.927241 4.304741 3.147607 4.333581 4.876513 3.394557 3.284733 5.605083 2.780186 1.731711 0.000000 6.052918 4.824785 6.415611 4.840796 3.802275 5.663750 6.256947 4.335100 3.897746 6.916666 2.499050 1.512424 2.697671 0.000000 6.734924 5.559413 6.930877 5.685003 4.381058 5.989716 6.434010 4.653280 3.973418 7.674293 3.149498 2.389023 3.501488 1.204608 0.000000 6.702713 5.431542 7.244872 5.229072 4.650585 6.666751 7.338057 5.383579 5.090409 7.440151 3.339839 2.356627 3.177249 1.330753 2.253486 0.000000 8.092832 6.798647 8.617711 6.553431 5.977875 7.966409 8.579812 6.650093 6.233574 8.833227 4.608869 3.682622 4.454442 2.339241 2.670756 1.427642 0.000000 8.608467 7.375536 8.981055 7.264779 6.427997 8.201539 8.696004 6.906066 6.351729 9.416598 5.120181 4.043514 4.567731 2.645668 2.649033 2.088000 1.100099 0.000000 8.328445 6.990148 8.879388 6.701342 6.151598 8.203583 8.827644 6.847311 6.404121 9.076649 4.723578 4.050020 5.140316 2.649119 2.695322 2.084357 1.100596 1.787030 0.000000 8.586702 7.294328 9.218861 6.933327 6.627736 8.688816 9.358208 7.409108 7.093920 9.234879 5.294591 4.380863 4.979694 3.227345 3.734972 2.026735 1.096119 1.805027 1.804786 0.000000 4.368633 3.071301 5.033148 2.887536 2.433911 4.625723 5.479328 3.422883 3.524924 5.115910 1.474896 2.540731 4.164744 3.036644 3.481195 3.730483 4.748846 5.422693 4.538413 5.421200 0.000000 4.165443 3.046683 4.874048 2.842765 2.734091 4.629964 5.501071 3.650167 3.930407 4.809489 2.371191 3.634114 5.146962 4.235254 4.578285 4.929337 5.907203 6.599937 5.605966 6.551935 1.212438 0.000000 5.624396 4.277964 6.313755 3.941465 3.619614 5.842386 6.643641 4.560016 4.462455 6.331344 2.346223 2.816287 4.520520 2.618263 2.994022 3.042089 3.766731 4.536324 3.371345 4.421290 1.342083 2.253331 0.000000 6.589784 5.291952 7.340365 4.834888 4.786088 6.929471 7.724302 5.710164 5.623190 7.202707 3.665287 4.239783 5.945121 3.880119 4.033240 4.144347 4.520695 5.336798 3.830827 5.081034 2.352894 2.663630 1.425800 0.000000 6.810547 5.603911 7.420954 5.295243 4.999625 6.908865 7.613894 5.733639 5.562893 7.477989 4.018365 4.708764 6.440284 4.379237 4.273653 4.886586 5.224602 5.903571 4.465770 5.910199 2.663963 2.688244 2.086709 1.100183 0.000000 6.457400 5.204238 7.364972 4.575294 4.982233 7.159525 8.038787 6.044507 6.143991 6.921775 4.038284 4.779572 6.425486 4.647761 4.980027 4.779271 5.252036 6.164574 4.637348 5.655541 2.661388 2.643736 2.084931 1.099932 1.787166 0.000000 7.520875 6.183767 8.271230 5.695014 5.625283 7.810093 8.579044 6.534442 6.351119 8.137128 4.368971 4.656033 6.301677 3.959204 4.041584 3.978151 4.012599 4.846001 3.167387 4.492444 3.239972 3.728870 2.024683 1.096352 1.803025 1.804013 0.000000 3.528635 3.037350 3.839747 3.428976 2.871876 3.769436 4.484233 3.277239 3.729060 4.153738 3.198374 2.855950 1.861400 4.192781 5.114667 4.521694 5.908453 6.217181 6.551446 6.262962 4.562329 5.254410 5.252904 6.618484 7.154195 6.822052 7.155596 0.000000 3.581714 2.917062 4.434754 2.756011 3.301317 4.745807 5.656799 4.217072 4.835252 3.870647 3.447253 3.382076 3.007238 4.586329 5.690617 4.565345 5.936417 6.503202 6.517714 6.073934 4.442863 5.037553 5.036616 6.250422 6.956589 6.210591 6.770928 1.697454 0.000000 3.500006 3.530645 3.397672 4.176544 3.457410 3.408514 3.913916 3.406724 3.926961 4.078680 4.172029 3.951807 2.791000 5.316127 6.092696 5.781290 7.141710 7.340161 7.791807 7.541359 5.562340 6.104143 6.402539 7.758091 8.185520 7.961929 8.366366 1.374581 2.743413 0.000000 3.417122 3.723798 3.449403 4.276803 4.026757 3.870963 4.421158 4.101556 4.791165 3.710163 4.869138 4.804541 3.749504 6.201754 7.051279 6.561282 7.942723 8.221676 8.592768 8.251913 6.155664 6.573752 7.050261 8.350193 8.816489 8.425319 8.997229 2.043372 2.797870 1.094444 0.000000 4.160966 4.382985 3.541788 5.224624 4.047358 3.207168 3.290435 3.478062 3.784241 4.849874 4.847745 4.590302 3.375589 5.866709 6.412146 6.533855 7.819904 7.847400 8.452200 8.343530 6.267702 6.775525 7.147143 8.509132 8.792012 8.829738 9.133154 2.619721 4.161386 1.454936 2.136035 0.000000 4.888076 4.906360 4.127390 5.794579 4.183073 3.293132 3.099392 3.334033 3.221926 5.753605 4.779776 4.381745 3.263735 5.453153 5.755212 6.293542 7.458146 7.328323 8.045023 8.114594 6.186538 6.772675 6.973919 8.330274 8.502833 8.812018 8.901245 3.296431 4.973345 2.571626 3.472459 1.416632 0.000000 4.626232 5.209314 3.812130 6.084980 5.103340 3.767416 3.643924 4.449670 4.864194 5.116857 6.088582 5.962776 4.778509 7.273878 7.804238 7.933354 9.230063 9.257688 9.863706 9.728317 7.451190 7.820635 8.422157 9.748938 9.995916 10.002762 10.430227 3.792743 5.120598 2.441851 2.527611 1.418771 2.409277 0.000000 5.041490 4.758897 4.473233 5.557592 3.818348 3.490397 3.454432 3.089653 2.726526 5.987451 4.113505 3.534184 2.493381 4.460382 4.706935 5.340442 6.448019 6.281504 7.021352 7.151255 5.512292 6.228822 6.162366 7.527796 7.714231 8.092303 8.024625 3.098010 4.756639 2.845590 3.898481 2.173120 1.088272 3.406226 0.000000 4.547746 5.275721 3.915490 6.058312 5.443230 4.245982 4.291525 4.991461 5.573635 4.810901 6.489527 6.445336 5.279168 7.819574 8.467117 8.367401 9.707442 9.824765 10.358232 10.118060 7.805006 8.111620 8.804861 10.106989 10.418135 10.252072 10.810483 3.963287 5.000006 2.607790 2.212214 2.163664 3.401183 1.093020 4.314969 0.000000 5.827500 6.012257 4.816251 6.975463 5.266079 3.893424 3.302252 4.190921 3.952591 6.679483 5.925211 5.588864 4.575744 6.551865 6.666364 7.480407 8.559805 8.322513 9.106233 9.277403 7.256643 7.758579 8.067742 9.375014 9.428709 9.905988 9.961240 4.677566 6.340363 3.826969 4.580814 2.451938 1.394983 2.774624 2.143393 3.867619 0.000000 5.615137 6.265878 4.556447 7.221569 6.026762 4.309364 3.826842 5.128233 5.380414 6.144830 7.025929 6.899762 5.755808 8.130405 8.498842 8.903743 10.139959 10.061735 10.746037 10.715973 8.363078 8.691233 9.349224 10.656675 10.796102 10.980070 11.348899 5.041675 6.457870 3.744861 3.917564 2.460308 2.790005 1.392263 3.877946 2.151978 2.407014 0.000000 6.566431 6.623676 5.554239 7.575751 5.706722 4.446713 3.771666 4.569668 4.080189 7.489534 6.202247 5.800262 4.929867 6.562829 6.483539 7.566159 8.519420 8.172831 9.015066 9.309949 7.460338 7.997681 8.177719 9.442095 9.415967 10.072237 9.975375 5.382332 7.058437 4.715553 5.559807 3.432988 2.150330 3.867999 2.450960 4.961011 1.093447 3.401883 0.000000 6.224718 7.030731 5.145680 7.976496 6.923925 5.087430 4.574750 6.043462 6.365359 6.617239 7.999251 7.934273 6.791624 9.196251 9.581620 9.949690 11.202084 11.137841 11.813669 11.754372 9.305755 9.561839 10.336166 11.624191 11.755203 11.899944 12.347310 5.940235 7.244512 4.593987 4.559845 3.442385 3.883332 2.153099 4.971294 2.469606 3.403072 1.093427 4.312917 0.000000 6.158988 6.626477 5.016879 7.625369 6.105798 4.370203 3.669529 5.024719 4.997724 6.864632 6.965549 6.752585 5.686747 7.827503 8.007340 8.717503 9.852750 9.654876 10.416307 10.526664 8.285560 8.670573 9.200500 10.495522 10.543868 10.944818 11.144613 5.416996 6.994774 4.302941 4.776476 2.855034 2.432237 2.422944 3.406644 3.409390 1.398419 1.400348 2.161753 2.165931 0.000000 7.082032 7.594990 5.859344 8.618167 7.042077 5.176202 4.335513 5.881565 5.775801 7.777790 7.899017 7.699047 6.681748 8.707790 8.786073 9.644454 10.727980 10.468101 11.267042 11.438455 9.175556 9.523195 10.088979 11.353189 11.332682 11.836128 12.003964 6.500225 8.082914 5.394692 5.841145 3.947370 3.422674 3.415681 4.305250 4.313590 2.169565 2.171541 2.499751 2.505834 1.092342 0.000000 2.333386 3.601142 1.330420 4.507973 4.088585 2.423789 2.749828 3.634518 4.567286 2.561194 5.520294 6.239801 6.039341 7.710729 8.220697 8.518984 9.903590 10.245978 10.195642 10.479968 6.334717 6.090310 7.627037 8.617325 8.672459 8.586954 9.568159 4.790906 5.359446 4.060103 3.848151 4.006179 4.732473 3.784913 5.313283 3.688780 5.176592 4.336493 5.998550 4.653853 5.010150 5.736437 0.000000 3.653211 4.796491 2.384059 5.782336 4.996012 2.827916 2.571129 4.194386 4.907519 3.983243 6.393138 7.006832 6.687925 8.420267 8.786693 9.339086 10.683962 10.905898 10.984821 11.335415 7.265312 7.049317 8.544660 9.553908 9.505687 9.629863 10.495057 5.640176 6.488645 4.714376 4.623324 4.205932 4.694401 3.702698 5.426410 3.799763 4.739937 3.771758 5.497316 3.931784 4.314528 4.828169 1.424120 0.000000 4.016200 5.036054 2.724765 6.038266 5.084994 2.841835 2.410609 4.165875 4.765992 4.456863 6.443359 7.152200 7.037455 8.488837 8.725580 9.508449 10.802838 11.009218 11.008497 11.529802 7.178476 6.864830 8.467235 9.385755 9.212263 9.498868 10.353485 6.205005 7.077168 5.412696 5.471380 4.850526 5.071894 4.523386 5.689528 4.780133 4.997913 4.450857 5.574549 4.671408 4.695293 5.081375 2.088204 1.102469 0.000000 4.041528 5.032213 2.717436 6.061022 5.036628 2.804913 2.329448 4.103449 4.673102 4.508444 6.352024 6.760492 6.220269 8.141312 8.485642 9.061008 10.384459 10.511950 10.764389 11.040912 7.391722 7.349777 8.602907 9.716587 9.705444 9.890178 10.592594 5.278170 6.357712 4.210436 4.232219 3.428743 3.842194 2.809963 4.688403 3.104877 3.754258 2.702825 4.563948 2.944488 3.227065 3.772980 2.089842 1.100589 1.805842 0.000000 4.352805 5.612651 3.251960 6.529301 5.968178 3.896967 3.660591 5.254356 5.997868 4.440943 7.384597 8.008554 7.626183 9.447343 9.853691 10.320256 11.685004 11.926083 12.005011 12.298577 8.229870 7.958492 9.523439 10.507622 10.473395 10.518729 11.465431 6.439790 7.181696 5.436725 5.164638 4.958377 5.573176 4.206040 6.383549 4.089015 5.543450 4.177925 6.339780 4.051336 4.897146 5.301084 2.021785 1.096549 1.793267 1.794310 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3006,-2.5209,.888;-.0018,-2.0722,.7795;2.2689,-2.1026,-.037;-.8045,-2.3881,1.4348;-.3411,-1.2261,-.2374;1.8708,-1.2909,-1.128;2.5696,-.9371,-1.881;.5712,-.8596,-1.1739;.2031,-.1855,-1.9459;1.5877,-3.1734,1.7111;-1.6572,-.654,-.3067;-1.8242,.6908,-.1285;-.6706,1.8138,.5095;-3.099,1.3691,-.5779;-3.3472,1.5863,-1.7365;-3.8468,1.7503,.4548;-5.068,2.4148,.1304;-4.8718,3.3288,-.4494;-5.7175,1.7547,-.4644;-5.5437,2.6606,1.0868;-2.7113,-1.6426,-.6013;-2.4897,-2.8154,-.8143;-3.9428,-1.1095,-.5779;-5.0198,-1.9869,-.8989;-4.9044,-2.3895,-1.9163;-5.0587,-2.8275,-.1905;-5.933,-1.3843,-.8288;.4139,.8104,1.6415;-.4053,-.0567,2.8492;1.7771,.8946,1.4859;2.3009,.4163,2.3194;2.6767,1.3816,.4513;2.3183,1.9545,-.7938;4.0632,1.184,.678;1.271,2.1458,-1.0192;4.3767,.7457,1.629;3.2825,2.2845,-1.7464;5.0242,1.5187,-.2721;2.9632,2.7246,-2.6951;6.0821,1.3524,-.051;4.6422,2.0673,-1.5026;5.3919,2.3331,-2.2513;3.5159,-2.5245,.1552;4.5314,-2.1855,-.784;4.3042,-2.6078,-1.7767;4.6556,-1.0943,-.8563;5.4561,-2.6348,-.4026; 0.2742493 0.1182581 0.1025798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9165,3.0061,.3299;1.4282,1.7665,.6628;.2865,3.1983,-.9087;1.9609,1.5621,1.5837;1.3237,.7334,-.2242;.2652,2.1316,-1.8411;-.2022,2.2163,-2.8182;.7694,.9193,-1.4497;.7353,.0361,-2.0858;.97,3.829,1.041;1.7429,-.5915,.1409;.8155,-1.5874,.2672;-.9045,-1.4106,.3642;1.2444,-3.0378,.256;1.584,-3.6084,-.749;1.1227,-3.5985,1.4567;1.4908,-4.9751,1.5437;.8766,-5.5858,.8655;2.5494,-5.1069,1.2729;1.3219,-5.2697,2.5859;3.2019,-.7169,.3172;3.9807,.1924,.1253;3.5697,-1.9357,.7415;4.9699,-2.1586,.8931;5.492,-2.0226,-.0656;5.3958,-1.4597,1.6279;5.0761,-3.1927,1.2416;-1.1811,.2751,1.1036;-.4006,.5535,2.5851;-2.0404,1.1367,.4645;-2.2637,2.0081,1.088;-2.6455,1.2111,-.8566;-2.4719,.3025,-1.9296;-3.4272,2.3637,-1.1274;-1.896,-.6085,-1.7786;-3.5839,3.086,-.3222;-3.0268,.5469,-3.1859;-3.9843,2.6032,-2.3807;-2.8685,-.1801,-3.9872;-4.5837,3.5035,-2.5414;-3.7827,1.6978,-3.4298;-4.2185,1.8798,-4.4148;-.2355,4.3989,-1.1458;-.8333,4.6749,-2.4085;-.0921,4.5902,-3.2203;-1.6828,4.0018,-2.6001;-1.1915,5.7097,-2.3521; 0.000000 1.381720 0.000000 1.402902 2.413144 0.000000 2.178966 1.083371 3.419543 0.000000 2.374448 1.365656 2.760503 2.088393 0.000000 2.429490 2.784888 1.416932 3.863888 2.385396 0.000000 3.433079 3.870151 2.202109 4.948167 3.355096 1.086426 0.000000 2.746489 2.369458 2.391586 3.321825 1.357829 1.370086 2.121128 0.000000 3.832642 3.321012 3.403880 4.158873 2.073165 2.161468 2.483686 1.088959 0.000000 1.088904 2.146357 2.160190 2.532841 3.362840 3.418286 4.343782 3.835368 4.921169 0.000000 3.696133 2.435531 4.193533 2.601450 1.436778 3.677971 4.519264 2.400039 2.523334 4.576972 0.000000 4.595044 3.432341 4.956447 3.600662 2.426065 4.310382 5.002463 3.038710 2.859912 5.473599 1.366704 0.000000 4.777396 3.952781 4.927537 4.305161 3.147548 4.333398 4.876012 3.394149 3.283905 5.605738 2.780161 1.731774 0.000000 6.053215 4.825029 6.415884 4.841026 3.802448 5.663898 6.256972 4.335190 3.897728 6.916966 2.499232 1.512478 2.697601 0.000000 6.735071 5.559445 6.931155 5.684896 4.381133 5.989999 6.434299 4.653492 3.973669 7.674394 3.149406 2.389084 3.501786 1.204607 0.000000 6.703156 5.432044 7.245084 5.229780 4.650879 6.666712 7.337758 5.383540 5.090163 7.440665 3.340369 2.356588 3.176450 1.330723 2.253484 0.000000 8.093347 6.799236 8.618000 6.554223 5.978292 7.966478 8.579617 6.650197 6.233501 8.833801 4.609495 3.682620 4.453595 2.339235 2.670796 1.427645 0.000000 8.608674 7.375818 8.980966 7.265314 6.428029 8.201138 8.695273 6.905696 6.351104 9.416923 5.120436 4.043371 4.566881 2.645596 2.649032 2.087973 1.100095 0.000000 8.329240 6.990963 8.880167 6.702162 6.152443 8.204340 8.828293 6.848094 6.404892 9.077385 4.724489 4.050230 5.139826 2.649215 2.695454 2.084390 1.100597 1.787042 0.000000 8.587272 7.295032 9.219071 6.934378 6.628173 8.688728 9.357768 7.409091 7.093671 9.235563 5.295326 4.380796 4.978480 3.227313 3.734998 2.026716 1.096117 1.805027 1.804779 0.000000 4.368459 3.071227 5.032990 2.887522 2.433916 4.625638 5.479261 3.422857 3.524980 5.115677 1.474926 2.540698 4.164796 3.036861 3.480708 3.731693 4.750261 5.423534 4.540036 5.423048 0.000000 4.165077 3.046576 4.873564 2.842964 2.733952 4.629526 5.500645 3.649841 3.930142 4.809124 2.371149 3.634030 5.146950 4.235429 4.577612 4.930700 5.908864 6.600867 5.607906 6.554220 1.212471 0.000000 5.624073 4.277691 6.313553 3.941106 3.619551 5.842349 6.643668 4.560060 4.462687 6.330893 2.346223 2.816330 4.520651 2.618694 2.993716 3.043754 3.768745 4.537811 3.373445 4.423773 1.341984 2.253322 0.000000 6.589476 5.291783 7.340126 4.834717 4.786100 6.929402 7.724293 5.710208 5.623401 7.202266 3.665371 4.239878 5.945343 3.880510 4.032656 4.146311 4.523263 5.338690 3.833485 5.084466 2.352901 2.663717 1.425883 0.000000 6.810218 5.603743 7.420621 5.295167 4.999531 6.908652 7.613729 5.733519 5.562875 7.477587 4.018222 4.708446 6.440023 4.379109 4.272458 4.887959 5.226581 5.904735 4.468107 5.913038 2.663837 2.688251 2.086663 1.100163 0.000000 6.456962 5.204006 7.364567 4.575122 4.982183 7.159296 8.038607 6.044429 6.144079 6.921195 4.038405 4.779825 6.425941 4.648337 4.979579 4.781575 5.254927 6.166811 4.640093 5.659515 2.661411 2.643849 2.084943 1.099914 1.787239 0.000000 7.520508 6.183495 8.270978 5.694676 5.625220 7.810027 8.579054 6.534470 6.351340 8.136608 4.368961 4.656047 6.301828 3.959516 4.041031 3.980051 4.015343 4.848178 3.170153 4.496138 3.239892 3.728919 2.024679 1.096345 1.803041 1.804040 0.000000 3.529416 3.037684 3.840442 3.429194 2.871759 3.769616 4.484185 3.277042 3.728558 4.154664 3.198121 2.855731 1.861373 4.192455 5.114695 4.520692 5.907396 6.216213 6.550672 6.261492 4.562154 5.254342 5.252540 6.618304 7.153804 6.822049 7.155234 0.000000 3.582682 2.917460 4.435566 2.756269 3.301146 4.746076 5.656904 4.216915 4.834805 3.871874 3.446790 3.381619 3.007305 4.585663 5.690086 4.564306 5.935293 6.502310 6.516527 6.072587 4.442470 5.037553 5.035763 6.249870 6.955994 6.210319 6.770063 1.697480 0.000000 3.500840 3.530974 3.398621 4.176685 3.457476 3.409000 3.914191 3.406824 3.926806 4.079600 4.171987 3.951792 2.790921 5.316036 6.093113 5.780327 7.140665 7.339138 7.791237 7.539739 5.562340 6.104156 6.402387 7.758075 8.185349 7.961976 8.366194 1.374567 2.743406 0.000000 3.418219 3.724200 3.450690 4.276943 4.026883 3.871691 4.421731 4.101802 4.791161 3.711410 4.869083 4.804476 3.749449 6.201573 7.051570 6.560253 7.941579 8.220602 8.592036 8.250180 6.155657 6.573865 7.049981 8.350087 8.816339 8.425274 8.996905 2.043394 2.797893 1.094444 0.000000 4.161448 4.383214 3.542409 5.224732 4.047534 3.207573 3.290638 3.478275 3.784318 4.850373 4.847951 4.590594 3.375596 5.867034 6.413135 6.533190 7.819178 7.846589 8.452150 8.342135 6.267924 6.775561 7.147389 8.509438 8.792105 8.829997 9.133404 2.619766 4.161422 1.454963 2.135980 0.000000 4.888319 4.906596 4.127556 5.794807 4.183335 3.293145 3.099043 3.334167 3.221997 5.753857 4.780227 4.382348 3.263867 5.453899 5.756709 6.293289 7.457868 7.327847 8.045546 8.113654 6.186991 6.772761 6.974601 8.330943 8.503156 8.812595 8.901967 3.296552 4.973484 2.571679 3.472442 1.416641 0.000000 4.626433 5.209278 3.812608 6.084786 5.103369 3.767827 3.644331 4.449868 4.864373 5.117036 6.088661 5.962983 4.778503 7.274166 7.805244 7.932623 9.229277 9.256853 9.863619 9.726799 7.451264 7.820498 8.422245 9.749077 9.995921 10.002775 10.430321 3.792724 5.120516 2.441840 2.527470 1.418759 2.409265 0.000000 5.041868 4.759317 4.473423 5.558060 3.818731 3.490321 3.453898 3.089735 2.726420 5.987867 4.114119 3.534955 2.493564 4.461270 4.708534 5.340354 6.447891 6.281117 7.022012 7.150525 5.512910 6.229058 6.163269 7.528663 7.714654 8.093133 8.025559 3.098182 4.756873 2.845652 3.898510 2.173124 1.088274 3.406214 0.000000 4.548098 5.275680 3.916253 6.058042 5.443223 4.246576 4.292180 4.991695 5.573812 4.811255 6.489488 6.445400 5.279131 7.819658 8.467868 8.366485 9.706437 9.823780 10.357838 10.116322 7.804961 8.111474 8.804710 10.106923 10.418019 10.251899 10.810307 3.963248 4.999876 2.607782 2.212069 2.163665 3.401180 1.093016 4.314971 0.000000 5.827366 6.012260 4.815996 6.975490 5.266230 3.893169 3.301642 4.190973 3.952760 6.679319 5.925654 5.589526 4.575911 6.552816 6.668184 7.480354 8.559787 8.322272 9.107126 9.276676 7.257079 7.758509 8.068541 9.375757 9.429095 9.906536 9.962133 4.677659 6.340449 3.827005 4.580753 2.451946 1.394977 2.774616 2.143391 3.867607 0.000000 5.614963 6.265679 4.556434 7.221263 6.026749 4.309488 3.826988 5.128369 5.380665 6.144576 7.026078 6.900108 5.755876 8.130942 8.500192 8.903241 10.139446 10.061127 10.746335 10.714691 8.363200 8.690993 9.349498 10.656947 10.796201 10.980127 11.349216 5.041683 6.457800 3.744867 3.917430 2.460315 2.790000 1.392274 3.877943 2.151964 2.407008 0.000000 6.566213 6.623693 5.553803 7.575850 5.706906 4.446262 3.770761 4.569656 4.080327 7.489285 6.202809 5.801069 4.930089 6.564028 6.485668 7.566390 8.519731 8.172864 9.016359 9.309566 7.460901 7.997640 8.178782 9.443068 9.416502 10.072985 9.976579 5.382453 7.058573 4.715598 5.559764 3.432999 2.150329 3.867992 2.450964 4.961000 1.093447 3.401874 0.000000 6.224429 7.030419 5.145620 7.976043 6.923850 5.087582 4.575025 6.043598 6.365644 6.616826 7.999327 7.934558 6.791673 9.196735 9.582932 9.949121 11.201503 11.137194 11.813899 11.752989 9.305791 9.561515 10.336328 11.624351 11.755241 11.899850 12.347510 5.940210 7.244379 4.593972 4.559677 3.442382 3.883326 2.153101 4.971290 2.469571 3.403072 1.093426 4.312915 0.000000 6.158692 6.626307 5.016565 7.625173 6.105846 4.370042 3.669213 5.024801 4.997985 6.864257 6.965862 6.753129 5.686888 7.828335 8.009052 8.717308 9.852592 9.654546 10.417058 10.525747 8.285849 8.670370 9.201098 10.496074 10.544150 10.945125 11.145301 5.417052 6.994780 4.302967 4.776373 2.855049 2.432241 2.422947 3.406652 3.409374 1.398428 1.400339 2.161756 2.165929 0.000000 7.081549 7.594717 5.858806 8.617885 7.042077 5.175893 4.335057 5.881593 5.776074 7.777194 7.899334 7.699630 6.681911 8.708732 8.787944 9.644378 10.727978 10.467913 11.268010 11.437677 9.175840 9.522907 10.089650 11.353790 11.332996 11.836428 12.004758 6.500279 8.082909 5.394717 5.841036 3.947385 3.422677 3.415689 4.305257 4.313575 2.169574 2.171539 2.499751 2.505844 1.092342 0.000000 2.333377 3.601125 1.330404 4.507955 4.088554 2.423764 2.749842 3.634479 4.567231 2.561246 5.520284 6.239969 6.039629 7.710983 8.221000 8.519118 9.903788 10.245805 10.196357 10.480045 6.334544 6.089821 7.626805 8.617047 8.672113 8.586487 9.567867 4.791642 5.360382 4.061086 3.849602 4.006742 4.732461 3.785409 5.313298 3.689757 5.176065 4.336313 5.997794 4.653636 5.009533 5.735519 0.000000 3.653218 4.796480 2.384042 5.782337 4.995968 2.827874 2.571110 4.194331 4.907426 3.983326 6.393080 7.006796 6.687729 8.420351 8.786970 9.338884 10.683830 10.905302 10.985421 11.335047 7.265222 7.048943 8.544549 9.553790 9.505514 9.629558 10.494924 5.640442 6.489180 4.714846 4.624229 4.205994 4.693826 3.702823 5.425851 3.800459 4.738801 3.771165 5.495916 3.931278 4.313332 4.826644 1.424134 0.000000 4.016314 5.036150 2.724681 6.038451 5.084923 2.841555 2.410183 4.165655 4.765649 4.457150 6.443208 7.151917 7.036867 8.488671 8.725494 9.508139 10.802620 11.008360 11.009116 11.529447 7.178385 6.864501 8.467127 9.385664 9.212117 9.498634 10.353374 6.205031 7.077611 5.412919 5.472127 4.850265 5.070854 4.523260 5.688462 4.780635 4.996216 4.450005 5.572465 4.670741 4.693644 5.079332 2.088215 1.102474 0.000000 4.041387 5.032041 2.717437 6.060800 5.036535 2.805036 2.329748 4.103478 4.673157 4.508296 6.351940 6.760406 6.219866 8.141381 8.486141 9.060521 10.384035 10.511143 10.764789 11.040069 7.391661 7.349447 8.602863 9.716566 9.705380 9.889949 10.592556 5.278062 6.357764 4.210485 4.232538 3.428524 3.841518 2.809823 4.687765 3.105181 3.753178 2.702134 4.562739 2.943964 3.225922 3.771681 2.089836 1.100587 1.805825 0.000000 4.352781 5.612615 3.251922 6.529270 5.968122 3.896919 3.660581 5.254296 5.997781 4.440993 7.384544 8.008605 7.626203 9.447496 9.854013 10.320139 11.684940 11.925593 12.005619 12.298284 8.229716 7.958022 9.523253 10.507392 10.473106 10.518290 11.465196 6.440293 7.182468 5.437439 5.165824 4.958649 5.572776 4.206389 6.383153 4.090015 5.542441 4.177466 6.338458 4.050911 4.896029 5.299536 2.021767 1.096543 1.793263 1.794369 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3006,-2.5209,.8886;-.0017,-2.0721,.7801;2.2689,-2.1029,-.0366;-.8043,-2.3878,1.4357;-.3411,-1.2262,-.2369;1.8708,-1.2913,-1.1277;2.5695,-.9374,-1.8806;.5712,-.8599,-1.1735;.2031,-.1859,-1.9456;1.5878,-3.1733,1.7118;-1.6573,-.6543,-.3064;-1.8244,.6905,-.129;-.6708,1.8141,.508;-3.0994,1.3687,-.5785;-3.3482,1.5845,-1.7372;-3.8461,1.7516,.4542;-5.0672,2.4164,.13;-4.8707,3.3296,-.4511;-5.7176,1.7561,-.4635;-5.542,2.6638,1.0865;-2.7112,-1.6432,-.6007;-2.4892,-2.8159,-.8138;-3.9427,-1.1105,-.5771;-5.0196,-1.9882,-.898;-4.9042,-2.3906,-1.9154;-5.0582,-2.8288,-.1896;-5.9329,-1.3857,-.8277;.4135,.8113,1.641;-.4061,-.0551,2.8489;1.7766,.8956,1.4857;2.3003,.418,2.3197;2.6766,1.3821,.4511;2.3187,1.9542,-.7944;4.063,1.1844,.6784;1.2715,2.1455,-1.0203;4.3762,.7467,1.6298;3.2832,2.2834,-1.7469;5.0244,1.5183,-.2716;2.9643,2.7229,-2.696;6.0821,1.352,-.0501;4.6429,2.0662,-1.5026;5.3928,2.3313,-2.2512;3.5159,-2.5246,.1557;4.5314,-2.1853,-.7833;4.3043,-2.6072,-1.7762;4.6556,-1.0941,-.8553;5.4561,-2.6347,-.402; 0.2742329 0.1182608 0.1025743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.917,3.0066,.3287;1.4286,1.7672,.6622;.287,3.1983,-.91;1.9608,1.563,1.5835;1.3237,.7335,-.224;.2651,2.131,-1.8416;-.2023,2.2151,-2.8187;.7692,.9188,-1.4495;.7348,.0353,-2.0851;.9709,3.8299,1.0393;1.7433,-.5912,.1413;.8164,-1.5877,.2668;-.9037,-1.4113,.3629;1.2455,-3.0381,.2558;1.5868,-3.6083,-.7489;1.1214,-3.5993,1.456;1.4884,-4.9762,1.5429;.875,-5.5861,.8631;2.5474,-5.1087,1.2741;1.3172,-5.2713,2.5846;3.2023,-.7159,.3183;3.9806,.194,.1274;3.5705,-1.9347,.7421;4.9709,-2.1569,.894;5.493,-2.0202,-.0646;5.3961,-1.4581,1.6293;5.0775,-3.1911,1.242;-1.1806,.2737,1.1036;-.4001,.5513,2.5852;-2.0403,1.1356,.4651;-2.2639,2.0064,1.0892;-2.6454,1.2108,-.856;-2.4719,.3029,-1.9295;-3.4272,2.3635,-1.126;-1.896,-.6083,-1.7791;-3.584,3.0852,-.3202;-3.0268,.548,-3.1856;-3.9845,2.6037,-2.379;-2.8686,-.1784,-3.9874;-4.5839,3.5041,-2.539;-3.7828,1.6991,-3.4288;-4.2186,1.8817,-4.4136;-.2345,4.3989,-1.1478;-.8335,4.6739,-2.4103;-.0931,4.5885,-3.2226;-1.6831,4.0007,-2.6005;-1.1915,5.7088,-2.3543; 0.000000 1.381686 0.000000 1.402933 2.413163 0.000000 2.178958 1.083381 3.419588 0.000000 2.374423 1.365622 2.760564 2.088341 0.000000 2.429427 2.784829 1.416880 3.863870 2.385424 0.000000 3.433062 3.870083 2.202110 4.948138 3.355066 1.086423 0.000000 2.746385 2.369341 2.391564 3.321736 1.357790 1.370106 2.121089 0.000000 3.832542 3.320920 3.403827 4.158806 2.073138 2.161440 2.483548 1.088960 0.000000 1.088906 2.146300 2.160235 2.532772 3.362792 3.418240 4.343807 3.835267 4.921072 0.000000 3.696239 2.435675 4.193649 2.601564 1.436795 3.677957 4.519133 2.399931 2.523153 4.577084 0.000000 4.595784 3.433082 4.956911 3.601405 2.426108 4.310232 5.001976 3.038210 2.858741 5.474576 1.366672 0.000000 4.778498 3.953722 4.928128 4.306068 3.147351 4.332887 4.874968 3.393096 3.281794 5.607339 2.780016 1.731850 0.000000 6.054010 4.825865 6.416398 4.841949 3.802743 5.663869 6.256564 4.334967 3.896938 6.917988 2.499585 1.512562 2.697604 0.000000 6.735500 5.559875 6.931509 5.685301 4.381328 5.990053 6.434102 4.653448 3.973336 7.674930 3.149556 2.389191 3.502269 1.204600 0.000000 6.704483 5.433533 7.245791 5.231668 4.651464 6.666596 7.337060 5.383242 5.089094 7.442413 3.341201 2.356610 3.175443 1.330711 2.253444 0.000000 8.094820 6.800935 8.618769 6.556435 5.979124 7.966422 8.578891 6.650072 6.232624 8.835714 4.610627 3.682673 4.452328 2.339255 2.670782 1.427642 0.000000 8.609365 7.376788 8.980811 7.266884 6.428051 8.200029 8.693368 6.904574 6.349115 9.418137 5.120885 4.043031 4.565402 2.645455 2.648886 2.087952 1.100096 0.000000 8.331307 6.993179 8.881844 6.704657 6.154153 8.205513 8.828993 6.849220 6.405543 9.079672 4.726305 4.050768 5.139223 2.649452 2.695629 2.084425 1.100597 1.787041 0.000000 8.589060 7.297093 9.219934 6.937155 6.629122 8.688587 9.356829 7.408880 7.092582 9.237940 5.296625 4.380805 4.976707 3.227323 3.734978 2.026720 1.096118 1.805031 1.804757 0.000000 4.368001 3.070820 5.032787 2.887087 2.433929 4.625702 5.479360 3.423059 3.525500 5.115014 1.474934 2.540628 4.164699 3.037296 3.480603 3.733346 4.752618 5.425060 4.543072 5.425935 0.000000 4.163727 3.045274 4.872894 2.841429 2.733841 4.629680 5.501072 3.650351 3.931373 4.807247 2.371135 3.633987 5.146770 4.235985 4.577757 4.932444 5.911547 6.602675 5.611462 6.557509 1.212534 0.000000 5.623910 4.277647 6.313408 3.941211 3.619532 5.842198 6.643417 4.559952 4.462655 6.330665 2.346207 2.816274 4.520717 2.619101 2.993179 3.046077 3.771971 4.540159 3.377072 4.427780 1.341879 2.253306 0.000000 6.589030 5.291529 7.339774 4.834646 4.786088 6.929231 7.724083 5.710195 5.623629 7.201627 3.665403 4.239885 5.945491 3.880963 4.032017 4.148985 4.527382 5.341878 3.838086 5.089837 2.352859 2.663707 1.425955 0.000000 6.809037 5.602870 7.419606 5.294518 4.999171 6.908049 7.613162 5.733250 5.563097 7.476092 4.018043 4.708235 6.439881 4.379517 4.271860 4.890450 5.230655 5.907810 4.473077 5.918249 2.663718 2.688305 2.086628 1.100152 0.000000 6.456596 5.203782 7.364379 4.575016 4.982248 7.159345 8.038673 6.044588 6.144484 6.920571 4.038408 4.779804 6.426050 4.648675 4.978904 4.784087 5.258818 6.169866 4.644197 5.664857 2.661291 2.643636 2.084926 1.099891 1.787291 0.000000 7.520311 6.183472 8.270726 5.694912 5.625184 7.809750 8.578635 6.534277 6.351204 8.136349 4.368937 4.655992 6.302002 3.959772 4.040039 3.982771 4.019805 4.851779 3.174851 4.502162 3.239783 3.728879 2.024674 1.096338 1.803035 1.804111 0.000000 3.531158 3.038603 3.842082 3.429485 2.871488 3.770154 4.484489 3.276663 3.727436 4.156887 3.197462 2.855404 1.861373 4.192018 5.114788 4.519297 5.905817 6.214578 6.549682 6.259339 4.561339 5.253348 5.251815 6.617626 7.152942 6.821253 7.154594 0.000000 3.585413 2.918960 4.437962 2.757009 3.300937 4.747101 5.657732 4.216784 4.833842 3.875456 3.445616 3.380781 3.007311 4.584460 5.689111 4.562582 5.933436 6.500637 6.514758 6.070470 4.440861 5.035741 5.034168 6.248312 6.954314 6.208668 6.768546 1.697456 0.000000 3.502184 3.531440 3.400319 4.176461 3.457315 3.409852 3.914996 3.406813 3.926286 4.081281 4.171649 3.951766 2.790843 5.315986 6.093817 5.779046 7.139134 7.337439 7.790569 7.537393 5.561858 6.103461 6.401962 7.757663 8.184795 7.961373 8.365808 1.374589 2.743461 0.000000 3.420030 3.724713 3.453124 4.276548 4.026795 3.873109 4.423254 4.102115 4.790983 3.713668 4.868638 4.804357 3.749422 6.201357 7.052058 6.558851 7.939907 8.218844 8.591132 8.247686 6.154963 6.572894 7.049319 8.349405 8.815544 8.424369 8.996253 2.043453 2.798057 1.094445 0.000000 4.161632 4.383096 3.542864 5.224192 4.047283 3.207721 3.290844 3.478096 3.783967 4.850728 4.847913 4.590873 3.375514 5.867497 6.414577 6.532263 7.817996 7.845078 8.452108 8.339999 6.267854 6.775294 7.147407 8.509467 8.791991 8.829792 9.133469 2.619800 4.161461 1.454968 2.135924 0.000000 4.888181 4.906595 4.127231 5.794653 4.183327 3.292548 3.098072 3.333849 3.221596 5.753845 4.780715 4.383041 3.263811 5.454925 5.758853 6.292858 7.457192 7.326648 8.046213 8.112003 6.187607 6.773280 6.975306 8.331698 8.503771 8.813135 8.902731 3.296657 4.973584 2.571736 3.472448 1.416663 0.000000 4.626217 5.208799 3.812939 6.083800 5.103045 3.768224 3.645163 4.449910 4.864452 5.116843 6.088537 5.963214 4.778434 7.274615 7.806741 7.931641 9.228036 9.255305 9.863569 9.724514 7.451062 7.820045 8.422130 9.748943 9.995673 10.002350 10.430241 3.792751 5.120559 2.441850 2.527389 1.418763 2.409257 0.000000 5.042150 4.759797 4.473324 5.558492 3.819034 3.489696 3.452643 3.089387 2.725666 5.988336 4.114962 3.535905 2.493508 4.462512 4.710860 5.340131 6.447389 6.280006 7.022849 7.149115 5.513934 6.230046 6.164362 7.529824 7.715663 8.094124 8.026688 3.098332 4.757024 2.845723 3.898559 2.173139 1.088274 3.406208 0.000000 4.548226 5.275233 3.917257 6.056904 5.442876 4.247467 4.293630 4.991892 5.573959 4.811435 6.489162 6.445476 5.279101 7.819859 8.469036 8.365298 9.704971 9.822115 10.357428 10.113827 7.804446 8.110637 8.804271 10.106427 10.417418 10.251090 10.809877 3.963289 4.999945 2.607813 2.211999 2.163686 3.401196 1.093022 4.314994 0.000000 5.826601 6.011903 4.814939 6.975072 5.266167 3.892188 3.300228 4.190683 3.952745 6.678544 5.926255 5.590314 4.575860 6.554113 6.670765 7.480164 8.559398 8.321284 9.108256 9.275224 7.257901 7.759262 8.069480 9.376766 9.430002 9.907289 9.963167 4.677745 6.340528 3.827051 4.580735 2.451972 1.394970 2.774611 2.143378 3.867609 0.000000 5.614161 6.264982 4.555943 7.220193 6.026463 4.309455 3.827395 5.128413 5.380995 6.143635 7.026174 6.900523 5.755815 8.131714 8.502152 8.902518 10.138489 10.059758 10.746756 10.712611 8.363312 8.690894 9.349707 10.657154 10.796314 10.980021 11.349480 5.041726 6.457850 3.744893 3.917363 2.460335 2.789990 1.392280 3.877931 2.151951 2.406999 0.000000 6.565369 6.623431 5.552480 7.575664 5.706979 4.444978 3.768762 4.569310 4.080307 7.488417 6.203689 5.802057 4.930061 6.565653 6.488674 7.566546 8.519724 8.172158 9.017982 9.308496 7.462131 7.998875 8.180153 9.444555 9.417912 10.074221 9.978083 5.382562 7.058674 4.715657 5.559766 3.433030 2.150332 3.867988 2.450961 4.961002 1.093449 3.401860 0.000000 6.223468 7.029553 5.145131 7.974732 6.923504 5.087712 4.575783 6.043727 6.366122 6.615617 7.999327 7.934905 6.791600 9.197440 9.584847 9.948313 11.200459 11.135771 11.814241 11.750778 9.305769 9.561247 10.336403 11.624402 11.755217 11.899554 12.347629 5.940217 7.244389 4.593965 4.559562 3.442382 3.883314 2.153081 4.971277 2.469506 3.403078 1.093425 4.312919 0.000000 6.157644 6.625652 5.015440 7.624344 6.105656 4.369360 3.668537 5.024685 4.998285 6.863072 6.966265 6.753787 5.686856 7.829487 8.011493 8.716957 9.852045 9.653464 10.418035 10.524075 8.286405 8.670796 9.201774 10.496793 10.544779 10.945546 11.146069 5.417134 6.994855 4.303021 4.776342 2.855095 2.432253 2.422960 3.406660 3.409373 1.398442 1.400335 2.161755 2.165940 0.000000 7.080236 7.593937 5.857358 8.616980 7.041886 5.175048 4.334192 5.881477 5.776499 7.775654 7.899814 7.700345 6.681874 8.710023 8.790594 9.644159 10.727591 10.466944 11.269246 11.436124 9.176530 9.523494 10.090474 11.354675 11.333814 11.837000 12.005699 6.500358 8.082980 5.394771 5.841007 3.947430 3.422679 3.415713 4.305250 4.313583 2.169577 2.171556 2.499731 2.505897 1.092341 0.000000 2.333364 3.601090 1.330352 4.507936 4.088569 2.423708 2.749900 3.634441 4.567166 2.561278 5.520379 6.240567 6.040571 7.711596 8.221423 8.519922 9.904595 10.245693 10.198026 10.480952 6.334182 6.088842 7.626543 8.616469 8.670756 8.586066 9.567448 4.793861 5.363514 4.063509 3.853137 4.007741 4.732286 3.786426 5.313276 3.691902 5.174871 4.336029 5.996148 4.653359 5.008225 5.733668 0.000000 3.653249 4.796471 2.384014 5.782371 4.995997 2.827856 2.571189 4.194323 4.907357 3.983414 6.393109 7.006900 6.687679 8.420488 8.787131 9.338912 10.683804 10.904178 10.986604 11.334915 7.265174 7.048751 8.544389 9.553507 9.504629 9.629536 10.494622 5.641743 6.491436 4.716369 4.626836 4.206221 4.692708 3.703363 5.424825 3.802312 4.736560 3.770334 5.493119 3.930728 4.311070 4.823772 1.424149 0.000000 4.016808 5.036595 2.724923 6.039097 5.085279 2.841633 2.410030 4.165816 4.765626 4.457739 6.443423 7.151850 7.036395 8.488571 8.725235 9.508121 10.802567 11.006929 11.010435 11.529427 7.178754 6.865075 8.467190 9.385704 9.211541 9.499159 10.353252 6.206158 7.079870 5.414257 5.474608 4.850239 5.069296 4.523647 5.686919 4.782325 4.993408 4.449081 5.568877 4.670222 4.691008 5.075968 2.088231 1.102485 0.000000 4.040936 5.031547 2.717111 6.060215 5.036186 2.804892 2.329988 4.103263 4.672977 4.507875 6.351654 6.760136 6.219226 8.141224 8.486379 9.059817 10.383222 10.509369 10.765315 11.038843 7.391419 7.349174 8.602498 9.716171 9.704600 9.889674 10.592103 5.278538 6.358934 4.211225 4.234143 3.428282 3.840106 2.810071 4.686431 3.106603 3.750879 2.701265 4.560075 2.943610 3.223682 3.769120 2.089821 1.100576 1.805812 0.000000 4.352777 5.612572 3.251864 6.529259 5.968121 3.896882 3.660665 5.254266 5.997702 4.441048 7.384571 8.008833 7.626413 9.447747 9.854249 10.320323 11.685055 11.924643 12.006875 12.298318 8.229568 7.957591 9.523057 10.507013 10.472054 10.518155 11.464854 6.441850 7.185097 5.439147 5.168690 4.958973 5.571738 4.206952 6.382230 4.092041 5.540171 4.176467 6.335582 4.050076 4.893575 5.296290 2.021759 1.096536 1.793256 1.794418 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3013,-2.521,.8888;-.001,-2.0723,.7808;2.2693,-2.103,-.0366;-.8034,-2.3876,1.4369;-.3408,-1.2263,-.236;1.8709,-1.2912,-1.1274;2.5693,-.9372,-1.8805;.5712,-.8599,-1.1728;.203,-.1859,-1.9448;1.5885,-3.1736,1.7118;-1.6572,-.6548,-.3058;-1.8247,.6901,-.13;-.6711,1.8145,.5056;-3.0999,1.3679,-.5799;-3.3496,1.5817,-1.7388;-3.8455,1.7534,.4527;-5.066,2.4192,.1282;-4.8688,3.331,-.4548;-5.7178,1.7586,-.4634;-5.5396,2.669,1.0846;-2.7109,-1.6444,-.5989;-2.4885,-2.8174,-.8102;-3.9425,-1.112,-.5762;-5.0191,-1.9905,-.8964;-4.9031,-2.3938,-1.9134;-5.0576,-2.8302,-.1871;-5.9325,-1.3881,-.8272;.4123,.8127,1.6403;-.408,-.0526,2.8484;1.7756,.8971,1.4859;2.2988,.4203,2.3206;2.6762,1.3824,.4514;2.3192,1.9537,-.7949;4.0625,1.1849,.6797;1.2722,2.1451,-1.0215;4.3751,.7479,1.6316;3.2843,2.2819,-1.7471;5.0245,1.5179,-.27;2.9661,2.7207,-2.6967;6.0821,1.3517,-.0477;4.6438,2.0647,-1.5017;5.3943,2.3291,-2.2502;3.5163,-2.5251,.1551;4.5318,-2.1847,-.7835;4.305,-2.606,-1.7767;4.6555,-1.0934,-.8547;5.4566,-2.6341,-.4024; 0.2742109 0.1182676 0.1025645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9173,3.0067,.3283;1.4288,1.7673,.662;.2872,3.1983,-.9104;1.9611,1.5633,1.5833;1.3239,.7335,-.2241;.2652,2.1308,-1.8418;-.2023,2.2148,-2.8189;.7693,.9187,-1.4496;.7349,.0351,-2.085;.9713,3.8301,1.0388;1.7435,-.5912,.1413;.8167,-1.5877,.2667;-.9035,-1.4112,.3626;1.2458,-3.038,.2555;1.5879,-3.608,-.7491;1.1209,-3.5996,1.4554;1.4879,-4.9766,1.5422;.8752,-5.5862,.8617;2.5471,-5.1089,1.2742;1.3159,-5.272,2.5836;3.2025,-.7158,.3187;3.9809,.1941,.1276;3.5707,-1.9344,.7429;4.971,-2.1567,.8951;5.4933,-2.0203,-.0636;5.3962,-1.4575,1.63;5.0776,-3.1907,1.2434;-1.1803,.2738,1.1035;-.3996,.5512,2.585;-2.0401,1.1356,.4651;-2.2636,2.0064,1.0893;-2.6454,1.2109,-.8558;-2.4721,.303,-1.9294;-3.4273,2.3636,-1.1257;-1.8962,-.6081,-1.7792;-3.5839,3.0853,-.3199;-3.0273,.5481,-3.1854;-3.9848,2.6038,-2.3786;-2.8692,-.1783,-3.9872;-4.5843,3.5042,-2.5385;-3.7834,1.6992,-3.4284;-4.2194,1.8818,-4.4131;-.2343,4.3988,-1.1483;-.8336,4.6736,-2.4106;-.0932,4.5883,-3.2231;-1.6831,4.0003,-2.6007;-1.1918,5.7085,-2.3547; 0.000000 1.381686 0.000000 1.402932 2.413176 0.000000 2.178958 1.083380 3.419598 0.000000 2.374429 1.365632 2.760587 2.088349 0.000000 2.429421 2.784842 1.416882 3.863886 2.385443 0.000000 3.433056 3.870095 2.202111 4.948152 3.355082 1.086421 0.000000 2.746375 2.369349 2.391568 3.321748 1.357799 1.370109 2.121092 0.000000 3.832532 3.320926 3.403830 4.158819 2.073139 2.161440 2.483550 1.088958 0.000000 1.088907 2.146302 2.160220 2.532775 3.362801 3.418229 4.343794 3.835258 4.921063 0.000000 3.696256 2.435697 4.193673 2.601597 1.436796 3.677968 4.519140 2.399933 2.523144 4.577111 0.000000 4.595898 3.433215 4.956927 3.601627 2.426112 4.310110 5.001795 3.038041 2.858438 5.474754 1.366683 0.000000 4.778559 3.953785 4.928037 4.306239 3.147276 4.332590 4.874589 3.392765 3.281323 5.607494 2.779978 1.731863 0.000000 6.054080 4.825968 6.416346 4.842176 3.802696 5.663661 6.256274 4.334732 3.896550 6.918143 2.499571 1.512536 2.697676 0.000000 6.735309 5.559692 6.931282 5.685170 4.381061 5.989741 6.433767 4.653108 3.972924 7.674788 3.149305 2.389174 3.502656 1.204606 0.000000 6.704877 5.433997 7.245932 5.232385 4.651663 6.666478 7.336773 5.383106 5.088712 7.442957 3.341455 2.356607 3.175173 1.330714 2.253441 0.000000 8.095157 6.801330 8.618854 6.557076 5.979254 7.966247 8.578538 6.649885 6.232195 8.836211 4.610797 3.682657 4.452177 2.339249 2.670756 1.427639 0.000000 8.609568 7.377053 8.980710 7.267426 6.427999 8.199596 8.692713 6.904129 6.348363 9.418536 5.120890 4.042993 4.565463 2.645399 2.648764 2.087952 1.100096 0.000000 8.331502 6.993401 8.881938 6.704992 6.154255 8.205492 8.828894 6.849193 6.405411 9.079943 4.726422 4.050751 5.139143 2.649487 2.695684 2.084418 1.100597 1.787041 0.000000 8.589621 7.297727 9.220151 6.938128 6.629405 8.688471 9.356479 7.408757 7.092158 9.238718 5.296945 4.380798 4.976342 3.227317 3.734952 2.026714 1.096118 1.805036 1.804758 0.000000 4.367946 3.070757 5.032827 2.886948 2.433946 4.625831 5.479521 3.423208 3.525709 5.114921 1.474952 2.540660 4.164689 3.037326 3.480190 3.733843 4.753001 5.425159 4.543340 5.426609 0.000000 4.163709 3.045264 4.872983 2.841340 2.733891 4.629869 5.501287 3.650545 3.931603 4.807180 2.371162 3.634014 5.146767 4.235957 4.577164 4.932992 5.911967 6.602720 5.611744 6.558331 1.212527 0.000000 5.623802 4.277520 6.313439 3.940957 3.619545 5.842364 6.643647 4.560144 4.462966 6.330489 2.346229 2.816326 4.520721 2.619281 2.993041 3.046628 3.772466 4.540434 3.377450 4.428504 1.341890 2.253294 0.000000 6.588888 5.291378 7.339801 4.834348 4.786090 6.929425 7.724359 5.710409 5.623975 7.201392 3.665409 4.239914 5.945485 3.881093 4.031739 4.149598 4.527991 5.342176 3.838569 5.090815 2.352849 2.663668 1.425944 0.000000 6.809051 5.602853 7.419804 5.294351 4.999269 6.908408 7.613610 5.733591 5.563546 7.476021 4.018063 4.708173 6.439834 4.379366 4.271180 4.890735 5.230817 5.907557 4.473167 5.918793 2.663740 2.688334 2.086640 1.100157 0.000000 6.456335 5.203550 7.364268 4.574661 4.982185 7.159408 8.038804 6.044698 6.144724 6.920209 4.038426 4.779939 6.426115 4.649000 4.978750 4.785089 5.259875 6.170598 4.645025 5.666427 2.661268 2.643533 2.084930 1.099894 1.787272 0.000000 7.520145 6.183296 8.270752 5.694568 5.625197 7.809969 8.578957 6.534522 6.351612 8.136072 4.368962 4.656055 6.302029 3.960018 4.040058 3.983365 4.020503 4.852267 3.175465 4.503143 3.239788 3.728846 2.024676 1.096338 1.803032 1.804111 0.000000 3.531276 3.038620 3.842109 3.429535 2.871396 3.769999 4.484311 3.276439 3.727147 4.157097 3.197327 2.855389 1.861370 4.192033 5.114971 4.519177 5.905762 6.214759 6.549533 6.259175 4.561163 5.253250 5.251534 6.617338 7.152743 6.820979 7.154264 0.000000 3.585574 2.918891 4.438043 2.756944 3.300691 4.746971 5.657595 4.216508 4.833477 3.875786 3.445222 3.380608 3.007286 4.584341 5.688995 4.562584 5.933479 6.500978 6.514445 6.070590 4.440328 5.035360 5.033398 6.247533 6.953664 6.207952 6.767651 1.697445 0.000000 3.502299 3.531475 3.400405 4.176480 3.457360 3.409831 3.914971 3.406775 3.926228 4.081424 4.171667 3.951849 2.790858 5.316073 6.094141 5.778901 7.139048 7.337553 7.790495 7.537124 5.561842 6.103502 6.401867 7.757551 8.184824 7.961197 8.365665 1.374596 2.743454 0.000000 3.420186 3.724705 3.453326 4.276473 4.026811 3.873202 4.423381 4.102126 4.790974 3.713852 4.868582 4.804394 3.749425 6.201400 7.052294 6.558719 7.939828 8.219004 8.590983 8.247460 6.154834 6.572853 7.049054 8.349112 8.815439 8.423995 8.995892 2.043451 2.798041 1.094444 0.000000 4.161773 4.383238 3.542992 5.224311 4.047510 3.207837 3.290949 3.478269 3.784160 4.850838 4.848140 4.591065 3.375515 5.867669 6.415083 6.532073 7.817855 7.845040 8.452156 8.339586 6.268107 6.775580 7.147647 8.509706 8.792386 8.829920 9.133716 2.619798 4.161455 1.454963 2.135936 0.000000 4.888319 4.906817 4.127292 5.794888 4.183656 3.292614 3.098058 3.334086 3.221895 5.753948 4.781108 4.383323 3.263806 5.455178 5.759527 6.292653 7.457026 7.326475 8.046397 8.111510 6.188091 6.773756 6.975864 8.332271 8.504464 8.813586 8.903365 3.296654 4.973580 2.571733 3.472458 1.416661 0.000000 4.626360 5.208924 3.813152 6.083869 5.103291 3.768491 3.645499 4.450180 4.864767 5.116917 6.088767 5.963405 4.778439 7.274788 7.807244 7.931460 9.227894 9.255269 9.863618 9.724092 7.451320 7.820354 8.422360 9.749175 9.996115 10.002432 10.430470 3.792753 5.120560 2.441846 2.527408 1.418766 2.409255 0.000000 5.042233 4.759986 4.473275 5.558737 3.819292 3.489571 3.452385 3.089450 2.725752 5.988419 4.115339 3.536185 2.493498 4.462773 4.711573 5.339913 6.447219 6.279809 7.023053 7.148622 5.514409 6.230474 6.164955 7.530421 7.716315 8.094629 8.027374 3.098319 4.757006 2.845718 3.898561 2.173135 1.088274 3.406206 0.000000 4.548336 5.275271 3.917483 6.056862 5.443028 4.247716 4.293972 4.992092 5.574193 4.811481 6.489275 6.445603 5.279104 7.819977 8.469439 8.365125 9.704842 9.822153 10.357391 10.113457 7.804541 8.110799 8.804291 10.106433 10.417653 10.250943 10.809848 3.963284 4.999936 2.607801 2.212006 2.163682 3.401190 1.093021 4.314987 0.000000 5.826793 6.012206 4.815082 6.975378 5.266615 3.892429 3.300436 4.191103 3.953287 6.678666 5.926774 5.590652 4.575850 6.554419 6.671537 7.479960 8.559212 8.321006 9.108539 9.274663 7.258576 7.759937 8.070268 9.377606 9.431002 9.907966 9.964091 4.677747 6.340536 3.827050 4.580752 2.451972 1.394970 2.774608 2.143380 3.867605 0.000000 5.614341 6.265187 4.556197 7.220342 6.026819 4.309836 3.827885 5.128822 5.381487 6.143715 7.026534 6.900778 5.755815 8.131942 8.502761 8.902328 10.138325 10.059623 10.746900 10.712117 8.363756 8.691388 9.350168 10.657646 10.797038 10.980331 11.349994 5.041729 6.457858 3.744888 3.917382 2.460337 2.789989 1.392277 3.877931 2.151951 2.406998 0.000000 6.565561 6.623768 5.552588 7.576028 5.707459 4.445172 3.768876 4.569734 4.080880 7.488543 6.204285 5.802429 4.930045 6.565999 6.489538 7.566337 8.519522 8.171779 9.018354 9.307890 7.462937 7.999659 8.181136 9.445614 9.419113 10.075109 9.979267 5.382562 7.058682 4.715656 5.559782 3.433029 2.150332 3.867985 2.450962 4.960999 1.093449 3.401860 0.000000 6.223642 7.029739 5.145414 7.974845 6.923851 5.088134 4.576347 6.044150 6.366634 6.615675 7.999668 7.935149 6.791601 9.197659 9.585438 9.948126 11.200295 11.135648 11.814371 11.750283 9.306190 9.561729 10.336827 11.624860 11.755935 11.899812 12.348098 5.940220 7.244397 4.593959 4.559580 3.442383 3.883314 2.153078 4.971277 2.469507 3.403078 1.093426 4.312921 0.000000 6.157864 6.625951 5.015679 7.624613 6.106115 4.369750 3.669000 5.025176 4.998892 6.863192 6.966762 6.754110 5.686849 7.829776 8.012220 8.716759 9.851862 9.653216 10.418287 10.523518 8.287050 8.671473 9.202497 10.497576 10.545777 10.946143 11.146913 5.417140 6.994871 4.303021 4.776365 2.855097 2.432253 2.422957 3.406660 3.409373 1.398441 1.400336 2.161754 2.165942 0.000000 7.080478 7.594274 5.857623 8.617289 7.042393 5.175486 4.334715 5.882027 5.777184 7.775784 7.900371 7.700694 6.681864 8.710338 8.791370 9.643960 10.727395 10.466636 11.269554 11.435527 9.177275 9.524276 10.091326 11.355613 11.334986 11.837734 12.006716 6.500365 8.083001 5.394771 5.841032 3.947432 3.422679 3.415711 4.305250 4.313585 2.169576 2.171559 2.499729 2.505901 1.092341 0.000000 2.333367 3.601100 1.330355 4.507941 4.088593 2.423718 2.749913 3.634451 4.567175 2.561258 5.520402 6.240574 6.040454 7.711536 8.221208 8.520033 9.904658 10.245574 10.198107 10.481135 6.334231 6.088954 7.626574 8.616503 8.670990 8.585946 9.567473 4.793878 5.363649 4.063543 3.853330 4.007745 4.732189 3.786519 5.313099 3.692073 5.174819 4.336131 5.996055 4.653518 5.008272 5.733737 0.000000 3.653258 4.796493 2.384023 5.782390 4.996034 2.827883 2.571223 4.194349 4.907383 3.983398 6.393139 7.006818 6.687395 8.420321 8.786880 9.338814 10.683652 10.903788 10.986599 11.334810 7.265311 7.048978 8.544537 9.553701 9.505050 9.629567 10.494819 5.641622 6.491454 4.716266 4.626917 4.206068 4.692417 3.703342 5.424451 3.802418 4.736310 3.770336 5.492817 3.930853 4.310968 4.823711 1.424149 0.000000 4.016900 5.036757 2.725002 6.039262 5.085470 2.841798 2.410177 4.166008 4.765823 4.457771 6.443621 7.151893 7.036212 8.488512 8.725029 9.508172 10.802544 11.006567 11.010609 11.529485 7.179101 6.865504 8.467588 9.386167 9.212227 9.499445 10.353741 6.206141 7.079972 5.414269 5.474776 4.850232 5.069162 4.523758 5.686679 4.782515 4.993330 4.449234 5.568734 4.670468 4.691084 5.076084 2.088226 1.102483 0.000000 4.040884 5.031466 2.717073 6.060128 5.036112 2.804817 2.329945 4.103170 4.672884 4.507827 6.351558 6.759909 6.218791 8.140911 8.486095 9.059451 10.382813 10.508769 10.765107 11.038389 7.391438 7.349284 8.602529 9.716249 9.704899 9.889598 10.592190 5.278288 6.358818 4.211026 4.234166 3.428028 3.839666 2.810055 4.685898 3.106777 3.750494 2.701314 4.559631 2.943886 3.223530 3.769042 2.089831 1.100577 1.805821 0.000000 4.352787 5.612586 3.251873 6.529271 5.968150 3.896907 3.660697 5.254286 5.997721 4.441032 7.384590 8.008737 7.626091 9.447576 9.853997 10.320223 11.684907 11.924270 12.006862 12.298219 8.229702 7.957842 9.523182 10.507197 10.472492 10.518174 11.465024 6.441678 7.185103 5.438943 5.168661 4.958668 5.571311 4.206701 6.381763 4.091925 5.539736 4.176182 6.335111 4.049883 4.893217 5.295956 2.021762 1.096537 1.793252 1.794403 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3011,-2.5214,.8884;-.0011,-2.0725,.7805;2.2691,-2.1032,-.037;-.8035,-2.3878,1.4367;-.3409,-1.2264,-.2361;1.8707,-1.2911,-1.1276;2.5691,-.937,-1.8807;.5711,-.8598,-1.1729;.2028,-.1857,-1.9447;1.5885,-3.1741,1.7112;-1.6573,-.6548,-.3057;-1.8248,.6901,-.1301;-.6709,1.8144,.5055;-3.0998,1.368,-.5801;-3.3498,1.5811,-1.7391;-3.8451,1.7544,.4524;-5.0655,2.4202,.1278;-4.8682,3.3315,-.456;-5.7177,1.7593,-.4631;-5.5387,2.6709,1.0842;-2.7112,-1.6443,-.5986;-2.4888,-2.8174,-.8102;-3.9427,-1.112,-.5754;-5.0194,-1.9904,-.8955;-4.9038,-2.3935,-1.9126;-5.0576,-2.8303,-.1863;-5.9328,-1.3881,-.8258;.4123,.8125,1.6402;-.4083,-.0528,2.8481;1.7756,.8968,1.486;2.2987,.4199,2.3207;2.6764,1.3823,.4517;2.3196,1.9537,-.7946;4.0626,1.1846,.6801;1.2725,2.1451,-1.0213;4.375,.7475,1.632;3.2848,2.2821,-1.7466;5.0248,1.5178,-.2694;2.9668,2.7211,-2.6962;6.0823,1.3515,-.0469;4.6443,2.0648,-1.501;5.3948,2.3294,-2.2493;3.5161,-2.5252,.1546;4.5317,-2.1846,-.7839;4.305,-2.6058,-1.7772;4.6552,-1.0933,-.855;5.4565,-2.6339,-.4028; 0.2742141 0.1182676 0.1025589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9176,3.0067,.328;1.4291,1.7674,.6618;.2873,3.1981,-.9107;1.9614,1.5635,1.5831;1.3241,.7335,-.2242;.2654,2.1306,-1.8421;-.2021,2.2145,-2.8192;.7696,.9185,-1.4497;.7352,.0348,-2.0851;.9716,3.8303,1.0383;1.7437,-.5912,.1413;.8169,-1.5877,.2665;-.9033,-1.4111,.3622;1.246,-3.038,.2552;1.5886,-3.6078,-.7494;1.1206,-3.5999,1.455;1.4876,-4.9768,1.5416;.8754,-5.5864,.8605;2.5471,-5.109,1.2743;1.3149,-5.2725,2.5829;3.2026,-.7157,.3191;3.981,.1941,.1282;3.5708,-1.9344,.7435;4.971,-2.1565,.8961;5.4936,-2.0204,-.0624;5.396,-1.4572,1.631;5.0775,-3.1904,1.2448;-1.18,.2738,1.1033;-.3991,.5511,2.5847;-2.0398,1.1357,.4651;-2.2632,2.0065,1.0894;-2.6454,1.211,-.8557;-2.4721,.3033,-1.9295;-3.4275,2.3637,-1.1253;-1.896,-.6077,-1.7794;-3.584,3.0853,-.3194;-3.0277,.5485,-3.1853;-3.9853,2.604,-2.3781;-2.8697,-.1778,-3.9872;-4.5849,3.5043,-2.5377;-3.784,1.6995,-3.428;-4.2203,1.8821,-4.4126;-.2342,4.3986,-1.1487;-.8337,4.6732,-2.411;-.0935,4.588,-3.2236;-1.6832,3.9998,-2.6008;-1.1921,5.708,-2.3551; 0.000000 1.381688 0.000000 1.402933 2.413186 0.000000 2.178958 1.083375 3.419604 0.000000 2.374431 1.365636 2.760600 2.088348 0.000000 2.429413 2.784847 1.416882 3.863887 2.385454 0.000000 3.433048 3.870100 2.202109 4.948151 3.355094 1.086419 0.000000 2.746360 2.369344 2.391566 3.321741 1.357800 1.370110 2.121098 0.000000 3.832517 3.320918 3.403829 4.158806 2.073130 2.161440 2.483560 1.088957 0.000000 1.088909 2.146314 2.160206 2.532792 3.362812 3.418213 4.343774 3.835246 4.921051 0.000000 3.696275 2.435726 4.193683 2.601640 1.436797 3.677964 4.519133 2.399919 2.523108 4.577150 0.000000 4.595990 3.433358 4.956890 3.601873 2.426112 4.309974 5.001617 3.037884 2.858178 5.474920 1.366694 0.000000 4.778546 3.953841 4.927823 4.306422 3.147174 4.332270 4.874230 3.392468 3.280972 5.607580 2.779928 1.731872 0.000000 6.054129 4.826069 6.416255 4.842403 3.802649 5.663457 6.256006 4.334521 3.896217 6.918277 2.499553 1.512502 2.697747 0.000000 6.735194 5.559612 6.931085 5.685166 4.380894 5.989469 6.433456 4.652836 3.972570 7.674731 3.149172 2.389146 3.502909 1.204613 0.000000 6.705133 5.434322 7.245962 5.232920 4.651756 6.666337 7.336522 5.382960 5.088393 7.443348 3.341571 2.356597 3.175069 1.330716 2.253441 0.000000 8.095376 6.801606 8.618851 6.557555 5.979305 7.966068 8.578240 6.649705 6.231841 8.836572 4.610866 3.682638 4.452156 2.339248 2.670741 1.427640 0.000000 8.609681 7.377229 8.980556 7.267827 6.427905 8.199213 8.692179 6.903745 6.347759 9.418819 5.120820 4.042927 4.565596 2.645301 2.648562 2.087956 1.100094 0.000000 8.331615 6.993539 8.881959 6.705219 6.154294 8.205441 8.828794 6.849141 6.405282 9.080125 4.726466 4.050756 5.139185 2.649570 2.695841 2.084408 1.100598 1.787040 0.000000 8.590011 7.298191 9.220244 6.938869 6.629571 8.688336 9.356183 7.408624 7.091810 9.239296 5.297129 4.380788 4.976151 3.227316 3.734933 2.026714 1.096117 1.805043 1.804756 0.000000 4.367882 3.070649 5.032877 2.886739 2.433948 4.625945 5.479660 3.423323 3.525856 5.114821 1.474955 2.540683 4.164651 3.037361 3.480038 3.734075 4.753174 5.425119 4.543446 5.426995 0.000000 4.163604 3.045075 4.873096 2.840945 2.733914 4.630096 5.501559 3.650761 3.931867 4.806984 2.371170 3.634032 5.146714 4.235967 4.576950 4.933232 5.912146 6.602647 5.611845 6.558773 1.212516 0.000000 5.623749 4.277437 6.313478 3.940797 3.619542 5.842459 6.643772 4.560237 4.463093 6.330408 2.346218 2.816324 4.520679 2.619354 2.992989 3.046848 3.772656 4.540427 3.377560 4.428899 1.341906 2.253305 0.000000 6.588789 5.291227 7.339871 4.834050 4.786088 6.929599 7.724593 5.710571 5.624203 7.201220 3.665388 4.239893 5.945424 3.881145 4.031670 4.149798 4.528185 5.342143 3.838671 5.091277 2.352847 2.663680 1.425925 0.000000 6.809156 5.602875 7.420121 5.294191 4.999441 6.908826 7.614096 5.733964 5.563966 7.476041 4.018148 4.708178 6.439851 4.379285 4.270888 4.890766 5.230724 5.907162 4.473000 5.918970 2.663857 2.688552 2.086638 1.100162 0.000000 6.456073 5.203253 7.364173 4.574219 4.982057 7.159421 8.038869 6.044715 6.144813 6.919865 4.038341 4.779932 6.426020 4.649151 4.978732 4.785530 5.260374 6.170864 4.645372 5.667293 2.661165 2.643350 2.084931 1.099898 1.787256 0.000000 7.520016 6.183122 8.270803 5.694236 5.625198 7.810155 8.579223 6.534708 6.351898 8.135856 4.368956 4.656057 6.301987 3.960162 4.040230 3.983533 4.020729 4.852352 3.175632 4.503557 3.239804 3.728859 2.024677 1.096339 1.803029 1.804109 0.000000 3.531286 3.038598 3.842012 3.429545 2.871264 3.769873 4.484227 3.276287 3.727014 4.157190 3.197158 2.855360 1.861382 4.192020 5.115076 4.519075 5.905715 6.214915 6.549410 6.259026 4.560898 5.252973 5.251218 6.616959 7.152553 6.820495 7.153838 0.000000 3.585632 2.918770 4.438024 2.756816 3.300387 4.746851 5.657519 4.216261 4.833196 3.876006 3.444776 3.380425 3.007305 4.584169 5.688831 4.562492 5.933418 6.501175 6.514083 6.070586 4.439645 5.034645 5.032622 6.246624 6.952945 6.206964 6.766635 1.697430 0.000000 3.502251 3.531439 3.400301 4.176429 3.457344 3.409822 3.915048 3.406796 3.926334 4.081389 4.171641 3.951909 2.790862 5.316139 6.094379 5.778808 7.139010 7.337700 7.790465 7.536921 5.561737 6.103385 6.401718 7.757351 8.184867 7.960828 8.365429 1.374603 2.743445 0.000000 3.420165 3.724618 3.453349 4.276311 4.026765 3.873325 4.423628 4.102195 4.791112 3.713827 4.868477 4.804403 3.749421 6.201405 7.052450 6.558593 7.939749 8.219151 8.590844 8.247242 6.154596 6.572595 7.048745 8.348718 8.815321 8.423408 8.995426 2.043438 2.798008 1.094443 0.000000 4.161766 4.383325 3.542922 5.224377 4.047701 3.207972 3.291181 3.478524 3.784559 4.850778 4.848349 4.591248 3.375497 5.867853 6.415516 6.532004 7.817839 7.845136 8.452303 8.339325 6.268323 6.775818 7.147831 8.509897 8.792852 8.829910 9.133902 2.619805 4.161448 1.454958 2.135948 0.000000 4.888215 4.906893 4.127029 5.795000 4.183855 3.292507 3.097950 3.334256 3.222282 5.753802 4.781423 4.383577 3.263805 5.455465 5.760114 6.292649 7.457085 7.326565 8.046735 8.111289 6.188493 6.774173 6.976291 8.332753 8.505187 8.813863 8.903907 3.296670 4.973577 2.571731 3.472464 1.416660 0.000000 4.626533 5.209141 3.813393 6.084003 5.103647 3.769007 3.646210 4.450698 4.865418 5.116971 6.089082 5.963639 4.778417 7.275005 7.807725 7.931392 9.227867 9.255348 9.863776 9.723791 7.451659 7.820757 8.422633 9.749472 9.996754 10.002498 10.430730 3.792770 5.120573 2.441845 2.527430 1.418772 2.409256 0.000000 5.041976 4.759919 4.472795 5.558769 3.819276 3.489096 3.451838 3.089246 2.725713 5.988178 4.115522 3.536374 2.493519 4.463043 4.712136 5.339924 6.447310 6.279924 7.023415 7.148458 5.514685 6.230722 6.165311 7.530822 7.716877 8.094852 8.027881 3.098327 4.756987 2.845716 3.898559 2.173132 1.088274 3.406207 0.000000 4.548573 5.275471 3.917864 6.056942 5.443342 4.248305 4.294765 4.992594 5.574792 4.811604 6.489504 6.445781 5.279071 7.820127 8.469825 8.365017 9.704768 9.822233 10.357427 10.113133 7.804743 8.111061 8.804399 10.106530 10.418108 10.250806 10.809870 3.963286 4.999938 2.607791 2.212024 2.163683 3.401189 1.093022 4.314985 0.000000 5.826796 6.012412 4.814963 6.975601 5.266997 3.892560 3.300597 4.191521 3.953970 6.678577 5.927271 5.590999 4.575847 6.554801 6.672271 7.479996 8.559304 8.321060 9.109023 9.274426 7.259242 7.760666 8.070964 9.378421 9.432111 9.908547 9.964981 4.677773 6.340552 3.827050 4.580763 2.451972 1.394970 2.774606 2.143380 3.867604 0.000000 5.614567 6.265497 4.556501 7.220572 6.027308 4.310478 3.828780 5.129494 5.382338 6.143790 7.027004 6.901095 5.755791 8.132246 8.503376 8.902297 10.138331 10.059673 10.747197 10.711801 8.364330 8.692066 9.350688 10.658250 10.798019 10.980684 11.350581 5.041751 6.457880 3.744886 3.917400 2.460340 2.789991 1.392273 3.877932 2.151951 2.406999 0.000000 6.565509 6.623955 5.552372 7.576265 5.707817 4.445150 3.768790 4.570058 4.081484 7.488412 6.204816 5.802794 4.930045 6.566431 6.490354 7.566411 8.519658 8.171818 9.018962 9.307681 7.463696 8.000478 8.181973 9.446610 9.420382 10.075869 9.980389 5.382587 7.058696 4.715655 5.559790 3.433027 2.150330 3.867984 2.450959 4.960998 1.093449 3.401863 0.000000 6.223942 7.030088 5.145853 7.975089 6.924382 5.088900 4.577399 6.044891 6.367544 6.615805 8.000159 7.935471 6.791573 9.197962 9.586054 9.948086 11.200286 11.135689 11.814652 11.749943 9.306788 9.562453 10.337357 11.625479 11.756967 11.900169 12.348683 5.940242 7.244424 4.593957 4.559601 3.442388 3.883316 2.153076 4.971279 2.469510 3.403078 1.093426 4.312923 0.000000 6.158015 6.626261 5.015816 7.624887 6.106622 4.370230 3.669664 5.025816 4.999770 6.863203 6.967317 6.754478 5.686832 7.830155 8.012947 8.716776 9.851921 9.653253 10.418734 10.523232 8.287778 8.672309 9.203215 10.498425 10.546987 10.946740 11.147798 5.417167 6.994896 4.303020 4.776380 2.855098 2.432252 2.422954 3.406658 3.409374 1.398438 1.400338 2.161755 2.165943 0.000000 7.080668 7.594635 5.857810 8.617615 7.042965 5.176023 4.335435 5.882732 5.778141 7.775819 7.901004 7.701101 6.681847 8.710762 8.792167 9.643998 10.727474 10.466653 11.270083 11.435234 9.178133 9.525271 10.092186 11.356649 11.336411 11.838506 12.007802 6.500396 8.083033 5.394770 5.841048 3.947433 3.422679 3.415707 4.305249 4.313585 2.169575 2.171559 2.499731 2.505900 1.092342 0.000000 2.333368 3.601104 1.330350 4.507941 4.088601 2.423718 2.749913 3.634446 4.567174 2.561237 5.520405 6.240523 6.040210 7.711429 8.221003 8.520039 9.904634 10.245403 10.198114 10.481198 6.334280 6.089075 7.626610 8.616579 8.671334 8.585847 9.567521 4.793783 5.363702 4.063396 3.853354 4.007535 4.731748 3.786613 5.312497 3.692408 5.174451 4.336245 5.995583 4.653821 5.008155 5.733660 0.000000 3.653257 4.796494 2.384013 5.782391 4.996033 2.827874 2.571208 4.194337 4.907371 3.983380 6.393120 7.006643 6.686946 8.420077 8.786584 9.338616 10.683419 10.903357 10.986508 11.334603 7.265436 7.049258 8.544636 9.553914 9.505572 9.629609 10.495010 5.641382 6.491388 4.715989 4.626856 4.205685 4.691731 3.703323 5.423600 3.802709 4.735667 3.770353 5.492042 3.931172 4.310647 4.823454 1.424148 0.000000 4.016970 5.036866 2.725056 6.039381 5.085590 2.841849 2.410138 4.166091 4.765891 4.457800 6.443738 7.151809 7.035832 8.488350 8.724769 9.508085 10.802408 11.006146 11.010658 11.529407 7.179422 6.866014 8.467898 9.386636 9.213002 9.499752 10.354208 6.205981 7.079960 5.414090 5.474789 4.849989 5.068596 4.523888 5.685892 4.782895 4.992826 4.449436 5.568054 4.670950 4.690956 5.076022 2.088220 1.102481 0.000000 4.040822 5.031378 2.717019 6.060028 5.036016 2.804780 2.329989 4.103094 4.672824 4.507766 6.351422 6.759589 6.218184 8.140521 8.485735 9.059018 10.382356 10.508155 10.764839 11.037877 7.391453 7.349466 8.602499 9.716336 9.705312 9.889511 10.592254 5.277925 6.358622 4.210664 4.234066 3.427549 3.838843 2.810041 4.684925 3.107130 3.749721 2.701387 4.558741 2.944376 3.223157 3.768778 2.089838 1.100578 1.805839 0.000000 4.352793 5.612591 3.251866 6.529276 5.968149 3.896899 3.660682 5.254272 5.997707 4.441022 7.384569 8.008561 7.625620 9.447335 9.853706 10.320029 11.684683 11.923858 12.006769 12.298023 8.229827 7.958126 9.523278 10.507409 10.473030 10.518217 11.465199 6.441404 7.185046 5.438581 5.168506 4.958143 5.570510 4.206424 6.380852 4.091975 5.538905 4.175862 6.334165 4.049831 4.892601 5.295367 2.021763 1.096538 1.793251 1.794380 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.301,-2.5216,.8879;-.0013,-2.0727,.7802;2.269,-2.1032,-.0375;-.8036,-2.3881,1.4363;-.3411,-1.2264,-.2363;1.8705,-1.2911,-1.128;2.5688,-.9369,-1.8811;.5708,-.8597,-1.1731;.2025,-.1855,-1.9448;1.5884,-3.1745,1.7106;-1.6575,-.6548,-.3058;-1.8248,.6902,-.1303;-.6707,1.8143,.5053;-3.0997,1.3682,-.5803;-3.3498,1.5809,-1.7393;-3.8447,1.7551,.4522;-5.0651,2.421,.1275;-4.8678,3.3319,-.4569;-5.7176,1.7599,-.4628;-5.538,2.6724,1.0839;-2.7114,-1.6442,-.5983;-2.4892,-2.8173,-.8099;-3.943,-1.1117,-.5749;-5.0198,-1.9901,-.8945;-4.9047,-2.3932,-1.9117;-5.0578,-2.83,-.1854;-5.9332,-1.3877,-.8244;.4123,.8122,1.64;-.4085,-.0532,2.8478;1.7756,.8964,1.486;2.2985,.4193,2.3208;2.6766,1.382,.452;2.32,1.9535,-.7943;4.0628,1.1844,.6807;1.273,2.1448,-1.0213;4.375,.7472,1.6326;3.2855,2.2821,-1.746;5.0252,1.5178,-.2685;2.9676,2.7211,-2.6957;6.0827,1.3515,-.0458;4.6449,2.0649,-1.5002;5.3956,2.3296,-2.2482;3.516,-2.5253,.154;4.5315,-2.1843,-.7844;4.3049,-2.6054,-1.7778;4.6549,-1.093,-.8552;5.4564,-2.6336,-.4033; 0.2742332 0.1182662 0.1025537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9176,3.0067,.328;1.4291,1.7674,.6618;.2873,3.1981,-.9107;1.9614,1.5635,1.5831;1.3241,.7335,-.2242;.2654,2.1306,-1.8421;-.2021,2.2145,-2.8192;.7696,.9185,-1.4497;.7352,.0348,-2.0851;.9716,3.8303,1.0383;1.7437,-.5912,.1413;.8169,-1.5877,.2665;-.9033,-1.4111,.3622;1.246,-3.038,.2552;1.5886,-3.6078,-.7494;1.1206,-3.5999,1.455;1.4876,-4.9768,1.5416;.8754,-5.5864,.8605;2.5471,-5.109,1.2743;1.3149,-5.2725,2.5829;3.2026,-.7157,.3191;3.981,.1941,.1282;3.5708,-1.9344,.7435;4.971,-2.1565,.8961;5.4936,-2.0204,-.0624;5.396,-1.4572,1.631;5.0775,-3.1904,1.2448;-1.18,.2738,1.1033;-.3991,.5511,2.5847;-2.0398,1.1357,.4651;-2.2632,2.0065,1.0894;-2.6454,1.211,-.8557;-2.4721,.3033,-1.9295;-3.4275,2.3637,-1.1253;-1.896,-.6077,-1.7794;-3.584,3.0853,-.3194;-3.0277,.5485,-3.1853;-3.9853,2.604,-2.3781;-2.8697,-.1778,-3.9872;-4.5849,3.5043,-2.5377;-3.784,1.6995,-3.428;-4.2203,1.8821,-4.4126;-.2342,4.3986,-1.1487;-.8337,4.6732,-2.411;-.0935,4.588,-3.2236;-1.6832,3.9998,-2.6008;-1.1921,5.708,-2.3551; 0.000000 1.381688 0.000000 1.402933 2.413186 0.000000 2.178958 1.083375 3.419604 0.000000 2.374431 1.365636 2.760600 2.088348 0.000000 2.429413 2.784847 1.416882 3.863887 2.385454 0.000000 3.433048 3.870100 2.202109 4.948151 3.355094 1.086419 0.000000 2.746360 2.369344 2.391566 3.321741 1.357800 1.370110 2.121098 0.000000 3.832517 3.320918 3.403829 4.158806 2.073130 2.161440 2.483560 1.088957 0.000000 1.088909 2.146314 2.160206 2.532792 3.362812 3.418213 4.343774 3.835246 4.921051 0.000000 3.696275 2.435726 4.193683 2.601640 1.436797 3.677964 4.519133 2.399919 2.523108 4.577150 0.000000 4.595990 3.433358 4.956890 3.601873 2.426112 4.309974 5.001617 3.037884 2.858178 5.474920 1.366694 0.000000 4.778546 3.953841 4.927823 4.306422 3.147174 4.332270 4.874230 3.392468 3.280972 5.607580 2.779928 1.731872 0.000000 6.054129 4.826069 6.416255 4.842403 3.802649 5.663457 6.256006 4.334521 3.896217 6.918277 2.499553 1.512502 2.697747 0.000000 6.735194 5.559612 6.931085 5.685166 4.380894 5.989469 6.433456 4.652836 3.972570 7.674731 3.149172 2.389146 3.502909 1.204613 0.000000 6.705133 5.434322 7.245962 5.232920 4.651756 6.666337 7.336522 5.382960 5.088393 7.443348 3.341571 2.356597 3.175069 1.330716 2.253441 0.000000 8.095376 6.801606 8.618851 6.557555 5.979305 7.966068 8.578240 6.649705 6.231841 8.836572 4.610866 3.682638 4.452156 2.339248 2.670741 1.427640 0.000000 8.609681 7.377229 8.980556 7.267827 6.427905 8.199213 8.692179 6.903745 6.347759 9.418819 5.120820 4.042927 4.565596 2.645301 2.648562 2.087956 1.100094 0.000000 8.331615 6.993539 8.881959 6.705219 6.154294 8.205441 8.828794 6.849141 6.405282 9.080125 4.726466 4.050756 5.139185 2.649570 2.695841 2.084408 1.100598 1.787040 0.000000 8.590011 7.298191 9.220244 6.938869 6.629571 8.688336 9.356183 7.408624 7.091810 9.239296 5.297129 4.380788 4.976151 3.227316 3.734933 2.026714 1.096117 1.805043 1.804756 0.000000 4.367882 3.070649 5.032877 2.886739 2.433948 4.625945 5.479660 3.423323 3.525856 5.114821 1.474955 2.540683 4.164651 3.037361 3.480038 3.734075 4.753174 5.425119 4.543446 5.426995 0.000000 4.163604 3.045075 4.873096 2.840945 2.733914 4.630096 5.501559 3.650761 3.931867 4.806984 2.371170 3.634032 5.146714 4.235967 4.576950 4.933232 5.912146 6.602647 5.611845 6.558773 1.212516 0.000000 5.623749 4.277437 6.313478 3.940797 3.619542 5.842459 6.643772 4.560237 4.463093 6.330408 2.346218 2.816324 4.520679 2.619354 2.992989 3.046848 3.772656 4.540427 3.377560 4.428899 1.341906 2.253305 0.000000 6.588789 5.291227 7.339871 4.834050 4.786088 6.929599 7.724593 5.710571 5.624203 7.201220 3.665388 4.239893 5.945424 3.881145 4.031670 4.149798 4.528185 5.342143 3.838671 5.091277 2.352847 2.663680 1.425925 0.000000 6.809156 5.602875 7.420121 5.294191 4.999441 6.908826 7.614096 5.733964 5.563966 7.476041 4.018148 4.708178 6.439851 4.379285 4.270888 4.890766 5.230724 5.907162 4.473000 5.918970 2.663857 2.688552 2.086638 1.100162 0.000000 6.456073 5.203253 7.364173 4.574219 4.982057 7.159421 8.038869 6.044715 6.144813 6.919865 4.038341 4.779932 6.426020 4.649151 4.978732 4.785530 5.260374 6.170864 4.645372 5.667293 2.661165 2.643350 2.084931 1.099898 1.787256 0.000000 7.520016 6.183122 8.270803 5.694236 5.625198 7.810155 8.579223 6.534708 6.351898 8.135856 4.368956 4.656057 6.301987 3.960162 4.040230 3.983533 4.020729 4.852352 3.175632 4.503557 3.239804 3.728859 2.024677 1.096339 1.803029 1.804109 0.000000 3.531286 3.038598 3.842012 3.429545 2.871264 3.769873 4.484227 3.276287 3.727014 4.157190 3.197158 2.855360 1.861382 4.192020 5.115076 4.519075 5.905715 6.214915 6.549410 6.259026 4.560898 5.252973 5.251218 6.616959 7.152553 6.820495 7.153838 0.000000 3.585632 2.918770 4.438024 2.756816 3.300387 4.746851 5.657519 4.216261 4.833196 3.876006 3.444776 3.380425 3.007305 4.584169 5.688831 4.562492 5.933418 6.501175 6.514083 6.070586 4.439645 5.034645 5.032622 6.246624 6.952945 6.206964 6.766635 1.697430 0.000000 3.502251 3.531439 3.400301 4.176429 3.457344 3.409822 3.915048 3.406796 3.926334 4.081389 4.171641 3.951909 2.790862 5.316139 6.094379 5.778808 7.139010 7.337700 7.790465 7.536921 5.561737 6.103385 6.401718 7.757351 8.184867 7.960828 8.365429 1.374603 2.743445 0.000000 3.420165 3.724618 3.453349 4.276311 4.026765 3.873325 4.423628 4.102195 4.791112 3.713827 4.868477 4.804403 3.749421 6.201405 7.052450 6.558593 7.939749 8.219151 8.590844 8.247242 6.154596 6.572595 7.048745 8.348718 8.815321 8.423408 8.995426 2.043438 2.798008 1.094443 0.000000 4.161766 4.383325 3.542922 5.224377 4.047701 3.207972 3.291181 3.478524 3.784559 4.850778 4.848349 4.591248 3.375497 5.867853 6.415516 6.532004 7.817839 7.845136 8.452303 8.339325 6.268323 6.775818 7.147831 8.509897 8.792852 8.829910 9.133902 2.619805 4.161448 1.454958 2.135948 0.000000 4.888215 4.906893 4.127029 5.795000 4.183855 3.292507 3.097950 3.334256 3.222282 5.753802 4.781423 4.383577 3.263805 5.455465 5.760114 6.292649 7.457085 7.326565 8.046735 8.111289 6.188493 6.774173 6.976291 8.332753 8.505187 8.813863 8.903907 3.296670 4.973577 2.571731 3.472464 1.416660 0.000000 4.626533 5.209141 3.813393 6.084003 5.103647 3.769007 3.646210 4.450698 4.865418 5.116971 6.089082 5.963639 4.778417 7.275005 7.807725 7.931392 9.227867 9.255348 9.863776 9.723791 7.451659 7.820757 8.422633 9.749472 9.996754 10.002498 10.430730 3.792770 5.120573 2.441845 2.527430 1.418772 2.409256 0.000000 5.041976 4.759919 4.472795 5.558769 3.819276 3.489096 3.451838 3.089246 2.725713 5.988178 4.115522 3.536374 2.493519 4.463043 4.712136 5.339924 6.447310 6.279924 7.023415 7.148458 5.514685 6.230722 6.165311 7.530822 7.716877 8.094852 8.027881 3.098327 4.756987 2.845716 3.898559 2.173132 1.088274 3.406207 0.000000 4.548573 5.275471 3.917864 6.056942 5.443342 4.248305 4.294765 4.992594 5.574792 4.811604 6.489504 6.445781 5.279071 7.820127 8.469825 8.365017 9.704768 9.822233 10.357427 10.113133 7.804743 8.111061 8.804399 10.106530 10.418108 10.250806 10.809870 3.963286 4.999938 2.607791 2.212024 2.163683 3.401189 1.093022 4.314985 0.000000 5.826796 6.012412 4.814963 6.975601 5.266997 3.892560 3.300597 4.191521 3.953970 6.678577 5.927271 5.590999 4.575847 6.554801 6.672271 7.479996 8.559304 8.321060 9.109023 9.274426 7.259242 7.760666 8.070964 9.378421 9.432111 9.908547 9.964981 4.677773 6.340552 3.827050 4.580763 2.451972 1.394970 2.774606 2.143380 3.867604 0.000000 5.614567 6.265497 4.556501 7.220572 6.027308 4.310478 3.828780 5.129494 5.382338 6.143790 7.027004 6.901095 5.755791 8.132246 8.503376 8.902297 10.138331 10.059673 10.747197 10.711801 8.364330 8.692066 9.350688 10.658250 10.798019 10.980684 11.350581 5.041751 6.457880 3.744886 3.917400 2.460340 2.789991 1.392273 3.877932 2.151951 2.406999 0.000000 6.565509 6.623955 5.552372 7.576265 5.707817 4.445150 3.768790 4.570058 4.081484 7.488412 6.204816 5.802794 4.930045 6.566431 6.490354 7.566411 8.519658 8.171818 9.018962 9.307681 7.463696 8.000478 8.181973 9.446610 9.420382 10.075869 9.980389 5.382587 7.058696 4.715655 5.559790 3.433027 2.150330 3.867984 2.450959 4.960998 1.093449 3.401863 0.000000 6.223942 7.030088 5.145853 7.975089 6.924382 5.088900 4.577399 6.044891 6.367544 6.615805 8.000159 7.935471 6.791573 9.197962 9.586054 9.948086 11.200286 11.135689 11.814652 11.749943 9.306788 9.562453 10.337357 11.625479 11.756967 11.900169 12.348683 5.940242 7.244424 4.593957 4.559601 3.442388 3.883316 2.153076 4.971279 2.469510 3.403078 1.093426 4.312923 0.000000 6.158015 6.626261 5.015816 7.624887 6.106622 4.370230 3.669664 5.025816 4.999770 6.863203 6.967317 6.754478 5.686832 7.830155 8.012947 8.716776 9.851921 9.653253 10.418734 10.523232 8.287778 8.672309 9.203215 10.498425 10.546987 10.946740 11.147798 5.417167 6.994896 4.303020 4.776380 2.855098 2.432252 2.422954 3.406658 3.409374 1.398438 1.400338 2.161755 2.165943 0.000000 7.080668 7.594635 5.857810 8.617615 7.042965 5.176023 4.335435 5.882732 5.778141 7.775819 7.901004 7.701101 6.681847 8.710762 8.792167 9.643998 10.727474 10.466653 11.270083 11.435234 9.178133 9.525271 10.092186 11.356649 11.336411 11.838506 12.007802 6.500396 8.083033 5.394770 5.841048 3.947433 3.422679 3.415707 4.305249 4.313585 2.169575 2.171559 2.499731 2.505900 1.092342 0.000000 2.333368 3.601104 1.330350 4.507941 4.088601 2.423718 2.749913 3.634446 4.567174 2.561237 5.520405 6.240523 6.040210 7.711429 8.221003 8.520039 9.904634 10.245403 10.198114 10.481198 6.334280 6.089075 7.626610 8.616579 8.671334 8.585847 9.567521 4.793783 5.363702 4.063396 3.853354 4.007535 4.731748 3.786613 5.312497 3.692408 5.174451 4.336245 5.995583 4.653821 5.008155 5.733660 0.000000 3.653257 4.796494 2.384013 5.782391 4.996033 2.827874 2.571208 4.194337 4.907371 3.983380 6.393120 7.006643 6.686946 8.420077 8.786584 9.338616 10.683419 10.903357 10.986508 11.334603 7.265436 7.049258 8.544636 9.553914 9.505572 9.629609 10.495010 5.641382 6.491388 4.715989 4.626856 4.205685 4.691731 3.703323 5.423600 3.802709 4.735667 3.770353 5.492042 3.931172 4.310647 4.823454 1.424148 0.000000 4.016970 5.036866 2.725056 6.039381 5.085590 2.841849 2.410138 4.166091 4.765891 4.457800 6.443738 7.151809 7.035832 8.488350 8.724769 9.508085 10.802408 11.006146 11.010658 11.529407 7.179422 6.866014 8.467898 9.386636 9.213002 9.499752 10.354208 6.205981 7.079960 5.414090 5.474789 4.849989 5.068596 4.523888 5.685892 4.782895 4.992826 4.449436 5.568054 4.670950 4.690956 5.076022 2.088220 1.102481 0.000000 4.040822 5.031378 2.717019 6.060028 5.036016 2.804780 2.329989 4.103094 4.672824 4.507766 6.351422 6.759589 6.218184 8.140521 8.485735 9.059018 10.382356 10.508155 10.764839 11.037877 7.391453 7.349466 8.602499 9.716336 9.705312 9.889511 10.592254 5.277925 6.358622 4.210664 4.234066 3.427549 3.838843 2.810041 4.684925 3.107130 3.749721 2.701387 4.558741 2.944376 3.223157 3.768778 2.089838 1.100578 1.805839 0.000000 4.352793 5.612591 3.251866 6.529276 5.968149 3.896899 3.660682 5.254272 5.997707 4.441022 7.384569 8.008561 7.625620 9.447335 9.853706 10.320029 11.684683 11.923858 12.006769 12.298023 8.229827 7.958126 9.523278 10.507409 10.473030 10.518217 11.465199 6.441404 7.185046 5.438581 5.168506 4.958143 5.570510 4.206424 6.380852 4.091975 5.538905 4.175862 6.334165 4.049831 4.892601 5.295367 2.021763 1.096538 1.793251 1.794380 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.301,-2.5216,.8879;-.0013,-2.0727,.7802;2.269,-2.1032,-.0375;-.8036,-2.3881,1.4363;-.3411,-1.2264,-.2363;1.8705,-1.2911,-1.128;2.5688,-.9369,-1.8811;.5708,-.8597,-1.1731;.2025,-.1855,-1.9448;1.5884,-3.1745,1.7106;-1.6575,-.6548,-.3058;-1.8248,.6902,-.1303;-.6707,1.8143,.5053;-3.0997,1.3682,-.5803;-3.3498,1.5809,-1.7393;-3.8447,1.7551,.4522;-5.0651,2.421,.1275;-4.8678,3.3319,-.4569;-5.7176,1.7599,-.4628;-5.538,2.6724,1.0839;-2.7114,-1.6442,-.5983;-2.4892,-2.8173,-.8099;-3.943,-1.1117,-.5749;-5.0198,-1.9901,-.8945;-4.9047,-2.3932,-1.9117;-5.0578,-2.83,-.1854;-5.9332,-1.3877,-.8244;.4123,.8122,1.64;-.4085,-.0532,2.8478;1.7756,.8964,1.486;2.2985,.4193,2.3208;2.6766,1.382,.452;2.32,1.9535,-.7943;4.0628,1.1844,.6807;1.273,2.1448,-1.0213;4.375,.7472,1.6326;3.2855,2.2821,-1.746;5.0252,1.5178,-.2685;2.9676,2.7211,-2.6957;6.0827,1.3515,-.0458;4.6449,2.0649,-1.5002;5.3956,2.3296,-2.2482;3.516,-2.5253,.154;4.5315,-2.1843,-.7844;4.3049,-2.6054,-1.7778;4.6549,-1.093,-.8552;5.4564,-2.6336,-.4033; 0.2742332 0.1182662 0.1025537 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 519 519 519 519 519 MxSgAt= 47 MxSgA2= 47. 1 7.45843217e-01 -1.10506572e-01 -6.50275655e-01 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 6 6 6 1 7 6 1 6 1 1 6 6 16 6 8 8 6 1 1 1 6 8 8 6 1 1 1 6 16 6 1 6 6 6 1 1 6 6 1 1 6 1 8 6 1 1 1 0.007919997 -0.002124350 -0.011213391 0.008401533 -0.015207712 -0.006222378 -0.004075884 0.016536680 0.013657817 -0.013459305 -0.001805503 -0.006616114 -0.011509094 -0.002983819 -0.011476720 -0.001071251 -0.002083129 0.002761797 -0.000675187 -0.002694198 -0.003059973 0.007360006 0.002101160 0.015681513 -0.000289360 0.002227649 0.005547484 -0.000586061 0.002648720 -0.001126452 0.024762692 0.009772388 -0.009793488 -0.003231161 0.000538819 -0.004808176 -0.011971554 -0.005867660 -0.011929485 -0.007981625 -0.021232275 -0.013722783 0.001199076 0.008811474 -0.002778225 0.016941349 -0.008547679 0.014402646 -0.003159905 0.023878363 -0.004950591 0.001664777 -0.003116930 0.000329484 -0.000217085 -0.003266269 0.001993403 0.000395411 -0.006383212 0.001133039 0.002415739 -0.000447002 0.021102543 -0.006820155 0.003141289 0.001900864 0.007051425 -0.009335218 -0.014750401 -0.021268176 0.008104145 -0.004543614 0.002354877 -0.001794494 0.000379338 0.003656237 -0.000227916 -0.000382027 0.006166966 -0.002003900 0.001626401 0.020292620 0.004898989 0.006973542 -0.009824436 0.006274462 0.034095913 -0.018766325 0.015100387 -0.001620672 0.007649359 -0.003700945 0.000309819 0.001446033 0.000731680 0.001342126 -0.003609690 0.001290514 -0.006279736 -0.006232629 -0.005006676 -0.002117354 0.000993151 0.000015090 0.001055823 0.002044784 0.001945937 0.000952792 0.001707965 0.001956885 -0.000427910 0.000769603 -0.001660003 0.002199772 -0.001521445 -0.002059464 0.000130012 -0.000566188 0.001950823 -0.002167198 0.002273527 0.000171330 0.002105271 -0.002167781 -0.000505140 -0.001961155 0.001370259 -0.009883720 -0.021895276 0.001543048 0.000174469 0.034227832 0.002535903 0.000372439 -0.005711211 -0.003197459 -0.001046010 -0.005890057 -0.000714582 0.000339532 -0.008464842 0.034227832 0.008867511 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -1999.77370375641 -1999.77370449538 -0.000000738964 -1999.77370449658 -0.000000001198 -1999.77370450572 -0.000000009146 -1999.77370450640 -0.000000000679 -1999.77370450665 -0.000000000246 -1999.77370450669 -0.000000000046 -1999.77370451 7 1.985941298738e+03 -1.091902153577e+04 3.820925891450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5905580032 LenX= 5905019115 LenY= 5904745063 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT46192.600S 2026-10-22T11:33:28.000 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 47 C C C H N C H C H H C C S C O O C H H H C O O C H H H C S C H C C C H H C C H H C H O C H H H -0.056358 0.060498 0.236111 0.062670 -0.281060 -0.087610 -0.023979 0.160953 0.029472 -0.010055 0.041497 -0.065284 0.106798 0.246271 -0.204411 -0.348352 0.199442 0.038885 0.036234 0.037665 0.241264 -0.207147 -0.337804 0.196061 0.044952 0.036019 0.036125 -0.185083 -0.017428 0.063193 0.022241 -0.001980 0.024621 0.009139 -0.014085 -0.025453 0.018145 0.022408 -0.017204 -0.020239 0.023914 -0.017515 -0.349025 0.184061 0.026891 0.026557 0.037984 -0.00000 -88.86665 -88.76119 -19.20699 -19.19014 -19.18697 -19.13225 -19.13118 -14.43807 -10.32991 -10.32840 -10.30280 -10.27759 -10.27258 -10.26786 -10.25661 -10.25502 -10.25403 -10.25104 -10.22828 -10.22381 -10.22310 -10.19717 -10.19173 -10.19086 -10.18830 -10.18623 -10.18377 -10.17228 -7.96085 -7.85637 -5.92980 -5.92506 -5.92124 -5.82569 -5.82030 -5.81697 -1.11286 -1.10723 -1.10446 -1.03452 -1.01920 -1.01372 -0.86785 -0.84944 -0.83428 -0.81034 -0.79508 -0.76548 -0.75110 -0.74351 -0.73593 -0.72640 -0.70773 -0.68686 -0.65713 -0.65065 -0.63395 -0.60402 -0.59842 -0.58453 -0.58405 -0.56795 -0.56028 -0.55197 -0.54322 -0.52447 -0.50547 -0.50462 -0.49956 -0.49705 -0.48930 -0.48300 -0.48036 -0.47720 -0.46288 -0.46028 -0.45895 -0.45495 -0.44760 -0.43508 -0.43043 -0.42409 -0.41895 -0.41818 -0.41369 -0.40568 -0.39439 -0.39026 -0.37651 -0.37450 -0.36685 -0.36532 -0.36471 -0.36054 -0.34519 -0.33221 -0.32182 -0.31768 -0.31523 -0.31055 -0.30245 -0.29278 -0.29167 -0.28180 -0.25686 -0.25265 -0.23003 -0.18052 -0.16629 -0.08353 -0.06853 -0.04920 -0.02873 -0.00835 -0.00450 0.03322 0.04293 0.05051 0.05668 0.06064 0.06722 0.07077 0.07676 0.08391 0.08788 0.09424 0.09724 0.10445 0.10479 0.10989 0.11336 0.11636 0.11993 0.12337 0.12519 0.13200 0.13281 0.13664 0.14554 0.15126 0.15895 0.16331 0.16481 0.17699 0.19997 0.20085 0.22222 0.23070 0.23886 0.25673 0.26364 0.26461 0.26941 0.28186 0.28732 0.29322 0.29501 0.30731 0.30977 0.32147 0.32807 0.33470 0.34637 0.35411 0.36701 0.37594 0.38214 0.38908 0.39655 0.39717 0.40164 0.41364 0.41747 0.42124 0.42530 0.43090 0.43554 0.44163 0.44413 0.44815 0.45932 0.46072 0.46423 0.46536 0.47297 0.47813 0.48348 0.49161 0.49608 0.50296 0.51165 0.51576 0.51798 0.52215 0.52976 0.53574 0.55240 0.55556 0.55857 0.56551 0.57255 0.58631 0.58821 0.59457 0.60124 0.60371 0.61156 0.61556 0.61736 0.62379 0.62612 0.62951 0.63162 0.63465 0.63586 0.63805 0.64410 0.64541 0.64803 0.64989 0.65651 0.66151 0.66325 0.66818 0.67293 0.67847 0.67995 0.68044 0.68948 0.69352 0.69803 0.70077 0.70633 0.71094 0.71784 0.71977 0.73051 0.74024 0.74231 0.74574 0.75594 0.75933 0.76202 0.76995 0.77651 0.78386 0.79177 0.79664 0.79989 0.80669 0.81586 0.82112 0.82966 0.84000 0.84997 0.85547 0.86197 0.87253 0.88531 0.89545 0.90253 0.92169 0.92825 0.93949 0.95252 0.95385 0.96687 0.97453 0.98326 0.99969 1.00519 1.00957 1.03140 1.03826 1.04672 1.06496 1.07475 1.08170 1.08964 1.10083 1.10958 1.11653 1.13263 1.13704 1.14981 1.15241 1.16401 1.17907 1.18171 1.20311 1.20374 1.21393 1.22246 1.23111 1.23844 1.24505 1.24894 1.25696 1.26175 1.26948 1.27311 1.28449 1.29898 1.30057 1.31129 1.31391 1.32351 1.32717 1.33789 1.34608 1.35752 1.38010 1.40485 1.41751 1.43756 1.45263 1.45964 1.47737 1.49012 1.49497 1.49863 1.50053 1.50625 1.53131 1.53857 1.55908 1.57449 1.58007 1.59518 1.62593 1.63148 1.64602 1.65322 1.66229 1.67034 1.68335 1.68916 1.69842 1.70416 1.71207 1.71543 1.72441 1.72577 1.73820 1.74121 1.74745 1.75306 1.75405 1.75765 1.76286 1.76455 1.76615 1.77245 1.77631 1.78266 1.78492 1.79437 1.80399 1.81166 1.81441 1.81971 1.83014 1.83787 1.84199 1.85437 1.86590 1.87901 1.88355 1.88595 1.89545 1.89637 1.91423 1.92157 1.92387 1.93641 1.94800 1.94979 1.95429 1.95758 1.96424 1.97242 1.98194 1.98615 1.99422 1.99986 2.00798 2.02891 2.03765 2.05815 2.06852 2.07563 2.09325 2.10971 2.11841 2.12780 2.13050 2.13836 2.15048 2.15469 2.16458 2.16904 2.18180 2.18856 2.20466 2.21302 2.23655 2.25284 2.27654 2.28239 2.29411 2.29898 2.30230 2.30452 2.31222 2.32374 2.32529 2.33295 2.33965 2.34543 2.35273 2.36083 2.37093 2.37460 2.38218 2.39594 2.41594 2.43195 2.43604 2.46576 2.47348 2.54404 2.59077 2.59651 2.60789 2.61300 2.63298 2.63585 2.64017 2.64382 2.64703 2.65594 2.66062 2.67157 2.67737 2.69114 2.69911 2.70309 2.71016 2.71912 2.72771 2.73641 2.75975 2.77709 2.78755 2.79489 2.80112 2.82399 2.85591 2.85897 2.86367 2.86933 2.88108 2.89354 2.89658 2.90001 2.90067 2.91671 2.96048 2.97006 2.98269 2.99649 3.02126 3.03565 3.05067 3.05704 3.08130 3.10412 3.10701 3.14832 3.17315 3.18727 3.19828 3.23772 3.25517 3.32163 3.40167 3.41863 3.44661 3.47906 3.60258 3.62366 3.63100 3.66038 3.67897 3.70673 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 47 C C C H N C H C H H C C S C O O C H H H C O O C H H H C S C H C C C H H C C H H C H O C H H H -0.006568 0.190259 0.229815 0.052986 -0.127070 -0.028755 0.011362 0.128913 0.049639 0.013761 0.018788 -0.071806 0.108949 0.212160 -0.223107 -0.279895 0.191553 0.033553 0.026785 0.039347 0.207373 -0.223710 -0.316010 0.204156 0.032631 0.032906 0.032558 -0.259638 -0.278668 0.083702 -0.021150 0.105241 -0.049930 -0.056268 -0.025509 -0.026690 0.018001 0.025380 -0.022440 -0.022396 -0.001391 -0.022537 -0.281662 0.164322 0.030303 0.055661 0.045097 -0.00000 3.55725483e-01 -1.07080822e+00 -1.67639453e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9042 -2.7217 -4.2610 5.1363 -134.6399 -176.3863 -188.0863 -10.9268 -7.5494 -2.0930 31.7309 -10.0155 -21.7154 -10.9268 -7.5494 -2.0930 -131.6556 -5.4411 -51.7398 -36.9174 -37.3011 -21.0013 12.7374 -21.1529 8.5634 -7.2071 -7970.5662 -3404.8435 -1843.9318 -263.8904 -51.1504 -243.8235 -58.3388 -3.8066 -9.1537 -1974.1516 -1882.2176 -819.4670 89.4322 -56.8902 21.7259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1999.7737045 5.906E-9 1.704E-6 -6.3505089,13.811646,-7.4611371,-10.3346709,10.4546775,-13.2950901 C01 [X(C20H19N1O5S2)] 1.0542471 0.6175302 -1.6095617 0.000002837 -0.000002382 0.000002900 -0.000000905 0.000000961 -0.000002215 -0.000000742 0.000000744 -0.000002433 -0.000001029 -0.000000067 -0.000000253 -0.000002380 0.000002610 0.000001480 0.000000139 -0.000000595 -0.000001067 -0.000000659 -0.000000232 -0.000000060 0.000001665 -0.000000651 -0.000000042 -0.000000544 -0.000000774 -0.000000375 0.000001556 0.000000109 -0.000001166 -0.000000519 -0.000003402 -0.000000527 -0.000003171 0.000001155 0.000001722 0.000000302 -0.000004894 -0.000004388 0.000000991 0.000002488 0.000001023 -0.000000953 -0.000000909 -0.000000620 0.000001587 0.000001796 -0.000000416 -0.000001766 -0.000001452 0.000000475 -0.000000408 0.000000234 0.000000858 -0.000000451 -0.000000052 0.000000691 -0.000000330 0.000000213 0.000000739 0.000001031 0.000003422 -0.000000980 -0.000000513 -0.000004204 -0.000000064 0.000000059 -0.000001890 0.000000011 -0.000001417 0.000000371 -0.000001717 -0.000000280 -0.000001434 -0.000000743 0.000000034 -0.000000972 -0.000000262 -0.000000320 -0.000000547 0.000000130 0.000000067 0.000008520 0.000007813 0.000002372 0.000000887 -0.000003616 0.000001783 -0.000003058 -0.000002153 0.000000638 0.000001310 0.000000137 0.000000779 -0.000000327 0.000000674 0.000000062 0.000000805 0.000001651 -0.000000329 0.000001581 0.000000881 -0.000000052 0.000000037 0.000000269 0.000000669 0.000000760 0.000000296 -0.000001154 0.000000689 -0.000000259 -0.000000303 0.000000833 0.000001291 -0.000000728 0.000000036 0.000000897 0.000000289 0.000000371 0.000000357 0.000000277 -0.000000564 0.000000224 -0.000000572 0.000000397 0.000000769 -0.000000137 -0.000002093 0.000001539 0.000001087 0.000000667 -0.000003157 -0.000000049 -0.000000437 -0.000000466 0.000000579 -0.000000228 0.000000630 0.000000909 0.000000169 -0.000000475 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9176,3.0067,.328;1.4291,1.7674,.6618;.2873,3.1981,-.9107;1.9614,1.5635,1.5831;1.3241,.7335,-.2242;.2654,2.1306,-1.8421;-.2021,2.2145,-2.8192;.7696,.9185,-1.4497;.7352,.0348,-2.0851;.9716,3.8303,1.0383;1.7437,-.5912,.1413;.8169,-1.5877,.2665;-.9033,-1.4111,.3622;1.246,-3.038,.2552;1.5886,-3.6078,-.7494;1.1206,-3.5999,1.455;1.4876,-4.9768,1.5416;.8754,-5.5864,.8605;2.5471,-5.109,1.2743;1.3149,-5.2725,2.5829;3.2026,-.7157,.3191;3.981,.1941,.1282;3.5708,-1.9344,.7435;4.971,-2.1565,.8961;5.4936,-2.0204,-.0624;5.396,-1.4572,1.631;5.0775,-3.1904,1.2448;-1.18,.2738,1.1033;-.3991,.5511,2.5847;-2.0398,1.1357,.4651;-2.2632,2.0065,1.0894;-2.6454,1.211,-.8557;-2.4721,.3033,-1.9295;-3.4275,2.3637,-1.1253;-1.896,-.6077,-1.7794;-3.584,3.0853,-.3194;-3.0277,.5485,-3.1853;-3.9853,2.604,-2.3781;-2.8697,-.1778,-3.9872;-4.5849,3.5043,-2.5377;-3.784,1.6995,-3.428;-4.2203,1.8821,-4.4126;-.2342,4.3986,-1.1487;-.8337,4.6732,-2.411;-.0935,4.588,-3.2236;-1.6832,3.9998,-2.6008;-1.1921,5.708,-2.3551; Gaussian 16 GINC-GATCHAN86 AARTIGAS OPT ES64L-G16RevA.03 135 C1[X(C20H19NO5S2)] RB3LYP def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9176,3.0067,.328;1.4291,1.7674,.6618;.2873,3.1981,-.9107;1.9614,1.5635,1.5831;1.3241,.7335,-.2242;.2654,2.1306,-1.8421;-.2021,2.2145,-2.8192;.7696,.9185,-1.4497;.7352,.0348,-2.0851;.9716,3.8303,1.0383;1.7437,-.5912,.1413;.8169,-1.5877,.2665;-.9033,-1.4111,.3622;1.246,-3.038,.2552;1.5886,-3.6078,-.7494;1.1206,-3.5999,1.455;1.4876,-4.9768,1.5416;.8754,-5.5864,.8605;2.5471,-5.109,1.2743;1.3149,-5.2725,2.5829;3.2026,-.7157,.3191;3.981,.1941,.1282;3.5708,-1.9344,.7435;4.971,-2.1565,.8961;5.4936,-2.0204,-.0624;5.396,-1.4572,1.631;5.0775,-3.1904,1.2448;-1.18,.2738,1.1033;-.3991,.5511,2.5847;-2.0398,1.1357,.4651;-2.2632,2.0065,1.0894;-2.6454,1.211,-.8557;-2.4721,.3033,-1.9295;-3.4275,2.3637,-1.1253;-1.896,-.6077,-1.7794;-3.584,3.0853,-.3194;-3.0277,.5485,-3.1853;-3.9853,2.604,-2.3781;-2.8697,-.1778,-3.9872;-4.5849,3.5043,-2.5377;-3.784,1.6995,-3.428;-4.2203,1.8821,-4.4126;-.2342,4.3986,-1.1487;-.8337,4.6732,-2.411;-.0935,4.588,-3.2236;-1.6832,3.9998,-2.6008;-1.1921,5.708,-2.3551; OPT Redundant internal coordinates found in file. (old form). 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 12 12 12 1 14 12 1 12 1 1 12 12 32 12 16 16 12 1 1 1 12 16 16 12 1 1 1 12 32 12 1 12 12 12 1 1 12 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 31.9720718 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 31.9720718 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 0 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 13.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 13.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "int_5_ome_opt.chk" 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 1 2 2 2 3 3 5 5 6 6 8 11 11 12 12 13 14 14 16 17 17 17 21 21 23 24 24 24 28 28 30 30 32 32 33 33 34 34 37 37 38 38 41 43 44 44 44 2 3 10 4 5 29 6 43 8 11 7 8 9 12 21 13 14 28 15 16 17 18 19 20 22 23 24 25 26 27 29 30 31 32 33 34 35 37 36 38 39 41 40 41 42 44 45 46 47 1.3817 1.4029 1.0889 1.0834 1.3656 2.9188 1.4169 1.3304 1.3578 1.4368 1.0864 1.3701 1.089 1.3667 1.475 1.7319 1.5125 1.8614 1.2046 1.3307 1.4276 1.1001 1.1006 1.0961 1.2125 1.3419 1.4259 1.1002 1.0999 1.0963 1.6974 1.3746 1.0944 1.455 1.4167 1.4188 1.0883 1.395 1.093 1.3923 1.0934 1.3984 1.0934 1.4003 1.0923 1.4241 1.1025 1.1006 1.0965 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 2 2 3 1 1 1 4 4 5 1 1 6 2 2 8 3 3 7 5 5 6 5 5 12 11 11 13 12 12 12 15 14 16 16 16 18 18 19 11 11 22 21 23 23 23 25 25 26 13 13 29 2 28 28 31 30 30 33 32 32 35 32 32 36 33 33 39 34 34 40 37 37 38 3 43 43 43 45 45 46 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 14 14 14 16 17 17 17 17 17 17 21 21 21 23 24 24 24 24 24 24 28 28 28 29 30 30 30 32 32 32 33 33 33 34 34 34 37 37 37 38 38 38 41 41 41 43 44 44 44 44 44 44 3 10 10 4 5 29 5 29 29 6 43 43 8 11 11 7 8 8 6 9 9 12 21 21 13 14 14 28 15 16 16 17 18 19 20 19 20 20 22 23 23 24 25 26 27 26 27 27 29 30 30 28 31 32 32 33 34 34 35 37 37 36 38 38 39 41 41 40 41 41 38 42 42 44 45 46 47 46 47 47 120.1327 120.1617 119.6731 123.7925 119.5979 107.523 116.5485 70.6747 93.6563 118.9814 117.2052 123.7971 120.9132 120.6983 118.3304 122.6604 118.202 118.9616 121.9621 115.3997 122.6254 119.8336 113.4139 126.7412 127.1798 120.4028 112.3337 105.1865 122.7121 111.8026 125.3765 115.9581 110.7176 110.3979 106.1004 108.5906 110.5486 110.4844 123.5497 112.7145 123.7195 116.4056 110.7276 110.6051 106.0437 108.6556 110.3427 110.4613 115.2734 118.4091 126.1935 77.3653 111.2046 135.5809 113.0624 127.1581 116.3553 116.3573 119.7755 121.4011 118.8234 118.3741 122.1441 119.4794 119.0721 121.0827 119.8444 119.5531 120.3686 120.0782 118.6373 120.6658 120.6915 119.8408 110.8371 111.0891 105.9244 110.1088 109.269 109.511 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 3 3 3 10 10 10 2 2 10 10 1 1 4 4 29 29 1 4 5 1 1 43 43 1 6 2 2 11 11 2 2 8 8 3 3 7 7 5 5 21 21 5 5 12 12 11 14 11 11 13 13 12 12 12 15 14 14 14 11 22 21 21 21 13 30 13 13 29 29 28 28 31 31 30 30 34 34 30 30 33 33 32 32 35 35 32 32 36 36 33 33 39 39 34 34 40 40 3 3 3 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 16 16 16 21 21 23 23 23 28 28 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 43 43 43 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 29 29 29 6 6 6 6 43 43 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 21 21 21 21 13 13 14 14 14 14 28 28 16 16 17 17 17 23 23 24 24 24 29 29 30 30 30 30 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 41 41 41 41 41 41 41 41 44 44 44 4 5 29 4 5 29 6 43 6 43 8 11 8 11 8 11 28 28 28 7 8 7 8 44 44 6 9 6 9 12 21 12 21 5 9 5 9 13 14 13 14 22 23 22 23 28 28 15 16 15 16 29 30 17 17 18 19 20 24 24 25 26 27 2 2 31 32 31 32 33 34 33 34 35 37 35 37 36 38 36 38 39 41 39 41 40 41 40 41 38 42 38 42 37 42 37 42 45 46 47 177.4398 0.3841 -104.4641 -4.6423 178.302 73.4537 -4.2025 177.2065 177.8695 -0.7216 2.5352 -174.6451 -174.7296 8.0901 115.072 -62.1083 79.549 -159.9635 -43.0786 -179.7474 5.1278 -1.2553 -176.3801 177.1747 -1.3422 -1.5251 179.746 175.7205 -3.0084 112.9461 -68.1933 -64.3056 114.555 -2.3522 176.2844 -177.6616 0.975 -13.9894 162.4188 167.3154 -16.2764 -2.6072 175.9701 176.1594 -5.2633 -27.6521 155.6967 -74.1813 109.426 102.7254 -73.6673 -54.7339 129.0629 179.2968 3.0193 -59.512 60.7722 -179.4961 177.8386 -3.5869 -60.3047 60.204 179.9873 97.5025 -86.6362 169.2123 -15.745 -6.5325 168.5102 0.0095 -175.6803 174.9862 -0.7037 5.3261 -174.7676 -178.9841 0.9221 -3.9507 175.486 179.8821 -0.6812 179.9725 -0.3437 -0.1204 179.5634 179.7259 -0.1496 -0.8435 179.281 -0.5181 -179.6802 179.1633 0.0012 0.7583 179.9201 -179.1166 0.0452 -62.1951 60.5601 179.3946 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. 0.00122 0.00193 0.00235 0.00352 0.00470 0.00488 0.00662 0.00782 0.01278 0.01370 0.01415 0.01571 0.01595 0.01653 0.01750 0.01784 0.01820 0.01854 0.01902 0.01967 0.02038 0.02128 0.02218 0.02325 0.02340 0.02463 0.02646 0.02687 0.02702 0.02829 0.02847 0.03013 0.03312 0.03393 0.04446 0.05778 0.06330 0.06888 0.07106 0.08065 0.08076 0.08254 0.08294 0.08307 0.08432 0.08637 0.09293 0.10580 0.10743 0.11191 0.11297 0.11733 0.12096 0.12250 0.12497 0.12509 0.12848 0.12955 0.12979 0.13053 0.15318 0.16384 0.16946 0.17475 0.17826 0.18636 0.18760 0.18766 0.18782 0.18844 0.18938 0.19216 0.19314 0.19678 0.19959 0.20395 0.20774 0.21033 0.21619 0.21989 0.22562 0.23923 0.24012 0.24542 0.26022 0.27437 0.29294 0.29745 0.30821 0.33247 0.33270 0.33654 0.33801 0.33961 0.33999 0.34158 0.34200 0.34867 0.35007 0.35152 0.35240 0.35394 0.35472 0.35625 0.35808 0.35945 0.36164 0.36638 0.37009 0.37046 0.37642 0.37846 0.38216 0.38441 0.38970 0.39371 0.40802 0.41240 0.42424 0.43907 0.44939 0.46045 0.46931 0.47752 0.48649 0.48798 0.49797 0.51384 0.54772 0.57064 0.58016 0.66322 0.74522 0.87131 0.90809 Angle between quadratic step and forces= 73.18 degrees. 1 2 0.00020091 0.00000001 0.00000001 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 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 2.61101 2.65116 2.05774 2.04728 2.58068 5.51568 2.67752 2.51400 2.56587 2.71515 2.05303 2.58913 2.05783 2.58268 2.78726 3.27276 2.85822 3.51750 2.27639 2.51469 2.69785 2.07888 2.07983 2.07136 2.29132 2.53584 2.69461 2.07900 2.07851 2.07178 3.20768 2.59762 2.06820 2.74947 2.67710 2.68109 2.05654 2.63611 2.06551 2.63101 2.06632 2.64267 2.06628 2.64626 2.06423 2.69125 2.08339 2.07979 2.07216 2.09671 2.09722 2.08869 2.16059 2.08738 1.87663 2.03415 1.23351 1.63461 2.07662 2.04562 2.16067 2.11033 2.10658 2.06526 2.14083 2.06301 2.07627 2.12864 2.01410 2.14022 2.09149 1.97945 2.21205 2.21971 2.10143 1.96059 1.83585 2.14173 1.95132 2.18823 2.02385 1.93239 1.92681 1.85180 1.89526 1.92944 1.92832 2.15635 1.96724 2.15931 2.03166 1.93256 1.93042 1.85081 1.89640 1.92584 1.92791 2.01190 2.06663 2.20249 1.35028 1.94089 2.36633 1.97331 2.21933 2.03078 2.03082 2.09048 2.11885 2.07386 2.06602 2.13182 2.08531 2.07820 2.11329 2.09168 2.08660 2.10083 2.09576 2.07061 2.10602 2.10646 2.09162 1.93447 1.93887 1.84873 1.92176 1.90710 1.91133 3.09691 0.00670 -1.82324 -0.08102 3.11196 1.28201 -0.07335 3.09284 3.10441 -0.01259 0.04425 -3.04813 -3.04961 0.14120 2.00839 -1.08399 1.38839 -2.79189 -0.75186 -3.13718 0.08950 -0.02191 -3.07841 3.09228 -0.02342 -0.02662 3.13716 3.06690 -0.05251 1.97128 -1.19020 -1.12234 1.99936 -0.04105 3.07674 -3.10078 0.01702 -0.24416 2.83474 2.92020 -0.28408 -0.04550 3.07126 3.07456 -0.09186 -0.48262 2.71742 -1.29471 1.90984 1.79290 -1.28574 -0.95529 2.25257 3.12932 0.05270 -1.03868 1.06067 -3.13280 3.10387 -0.06260 -1.05252 1.05076 3.14137 1.70174 -1.51209 2.95331 -0.27480 -0.11401 2.94106 0.00017 -3.06620 3.05408 -0.01228 0.09296 -3.05027 -3.12386 0.01609 -0.06895 3.06281 3.13954 -0.01189 3.14111 -0.00600 -0.00210 3.13397 3.13681 -0.00261 -0.01472 3.12904 -0.00904 -3.13601 3.12699 0.00002 0.01324 3.14020 -3.12617 0.00079 -1.08551 1.05697 3.13103 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00014 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00002 -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 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00003 0.00007 0.00002 0.00006 0.00004 0.00008 -0.00009 -0.00010 -0.00009 0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00007 -0.00006 0.00001 0.00004 0.00005 0.00007 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00004 0.00004 0.00006 0.00006 -0.00011 -0.00012 -0.00020 -0.00020 -0.00019 -0.00019 0.00015 0.00012 0.00001 0.00001 0.00016 0.00016 0.00015 0.00005 0.00005 -0.00016 -0.00015 -0.00016 -0.00002 0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00014 -0.00014 -0.00009 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00007 0.00006 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00014 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00002 -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 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00003 0.00007 0.00002 0.00006 0.00004 0.00008 -0.00009 -0.00010 -0.00009 0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00007 -0.00006 0.00001 0.00004 0.00005 0.00007 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00004 0.00004 0.00006 0.00006 -0.00011 -0.00012 -0.00020 -0.00020 -0.00019 -0.00019 0.00015 0.00012 0.00001 0.00001 0.00016 0.00016 0.00015 0.00005 0.00005 -0.00016 -0.00015 -0.00016 -0.00002 0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00014 -0.00014 -0.00009 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00007 0.00006 2.61101 2.65116 2.05774 2.04728 2.58068 5.51553 2.67752 2.51399 2.56587 2.71516 2.05303 2.58913 2.05783 2.58267 2.78726 3.27276 2.85821 3.51759 2.27639 2.51469 2.69785 2.07887 2.07983 2.07136 2.29132 2.53584 2.69460 2.07901 2.07851 2.07178 3.20765 2.59762 2.06820 2.74947 2.67710 2.68109 2.05654 2.63611 2.06551 2.63101 2.06632 2.64266 2.06627 2.64626 2.06423 2.69126 2.08338 2.07979 2.07216 2.09671 2.09722 2.08869 2.16058 2.08738 1.87664 2.03416 1.23349 1.63460 2.07662 2.04562 2.16067 2.11034 2.10659 2.06524 2.14082 2.06301 2.07628 2.12864 2.01410 2.14022 2.09148 1.97946 2.21204 2.21969 2.10141 1.96062 1.83581 2.14173 1.95132 2.18824 2.02385 1.93239 1.92680 1.85180 1.89526 1.92944 1.92831 2.15636 1.96723 2.15931 2.03166 1.93256 1.93042 1.85081 1.89640 1.92584 1.92791 2.01192 2.06659 2.20251 1.35029 1.94088 2.36635 1.97330 2.21933 2.03078 2.03082 2.09048 2.11885 2.07386 2.06602 2.13182 2.08531 2.07820 2.11329 2.09168 2.08660 2.10083 2.09576 2.07061 2.10602 2.10646 2.09161 1.93447 1.93886 1.84873 1.92177 1.90711 1.91133 3.09693 0.00672 -1.82323 -0.08101 3.11197 1.28202 -0.07339 3.09280 3.10437 -0.01263 0.04427 -3.04807 -3.04959 0.14126 2.00842 -1.08392 1.38830 -2.79199 -0.75195 -3.13717 0.08953 -0.02190 -3.07839 3.09225 -0.02345 -0.02665 3.13714 3.06683 -0.05256 1.97129 -1.19016 -1.12229 1.99944 -0.04105 3.07673 -3.10076 0.01702 -0.24414 2.83477 2.92020 -0.28408 -0.04547 3.07130 3.07462 -0.09180 -0.48273 2.71730 -1.29491 1.90964 1.79270 -1.28593 -0.95514 2.25269 3.12933 0.05271 -1.03852 1.06083 -3.13265 3.10392 -0.06255 -1.05268 1.05060 3.14121 1.70172 -1.51208 2.95331 -0.27476 -0.11404 2.94107 0.00003 -3.06634 3.05399 -0.01238 0.09294 -3.05028 -3.12388 0.01608 -0.06894 3.06282 3.13954 -0.01188 3.14112 -0.00599 -0.00210 3.13398 3.13681 -0.00262 -0.01472 3.12904 -0.00904 -3.13601 3.12699 0.00003 0.01323 3.14020 -3.12618 0.00078 -1.08545 1.05704 3.13109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000748 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.899817e-09 Optimization completed. -- 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 1 2 2 2 3 3 5 5 6 6 8 11 11 12 12 13 14 14 16 17 17 17 21 21 23 24 24 24 28 28 30 30 32 32 33 33 34 34 37 37 38 38 41 43 44 44 44 2 3 10 4 5 29 6 43 8 11 7 8 9 12 21 13 14 28 15 16 17 18 19 20 22 23 24 25 26 27 29 30 31 32 33 34 35 37 36 38 39 41 40 41 42 44 45 46 47 1.3817 1.4029 1.0889 1.0834 1.3656 2.9188 1.4169 1.3304 1.3578 1.4368 1.0864 1.3701 1.089 1.3667 1.475 1.7319 1.5125 1.8614 1.2046 1.3307 1.4276 1.1001 1.1006 1.0961 1.2125 1.3419 1.4259 1.1002 1.0999 1.0963 1.6974 1.3746 1.0944 1.455 1.4167 1.4188 1.0883 1.395 1.093 1.3923 1.0934 1.3984 1.0934 1.4003 1.0923 1.4241 1.1025 1.1006 1.0965 -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 2 2 3 1 1 1 4 4 5 1 1 6 2 2 8 3 3 7 5 5 6 5 5 12 11 11 13 12 12 12 15 14 16 16 16 18 18 19 11 11 22 21 23 23 23 25 25 26 13 13 29 2 28 28 31 30 30 33 32 32 35 32 32 36 33 33 39 34 34 40 37 37 38 3 43 43 43 45 45 46 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 14 14 14 16 17 17 17 17 17 17 21 21 21 23 24 24 24 24 24 24 28 28 28 29 30 30 30 32 32 32 33 33 33 34 34 34 37 37 37 38 38 38 41 41 41 43 44 44 44 44 44 44 3 10 10 4 5 29 5 29 29 6 43 43 8 11 11 7 8 8 6 9 9 12 21 21 13 14 14 28 15 16 16 17 18 19 20 19 20 20 22 23 23 24 25 26 27 26 27 27 29 30 30 28 31 32 32 33 34 34 35 37 37 36 38 38 39 41 41 40 41 41 38 42 42 44 45 46 47 46 47 47 120.1327 120.1617 119.6731 123.7925 119.5979 107.523 116.5485 70.6747 93.6563 118.9814 117.2052 123.7971 120.9132 120.6983 118.3304 122.6604 118.202 118.9616 121.9621 115.3997 122.6254 119.8336 113.4139 126.7412 127.1798 120.4028 112.3337 105.1865 122.7121 111.8026 125.3765 115.9581 110.7176 110.3979 106.1004 108.5906 110.5486 110.4844 123.5497 112.7145 123.7195 116.4056 110.7276 110.6051 106.0437 108.6556 110.3427 110.4613 115.2734 118.4091 126.1935 77.3653 111.2046 135.5809 113.0624 127.1581 116.3553 116.3573 119.7755 121.4011 118.8234 118.3741 122.1441 119.4794 119.0721 121.0827 119.8444 119.5531 120.3686 120.0782 118.6373 120.6658 120.6915 119.8408 110.8371 111.0891 105.9244 110.1088 109.269 109.511 -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 3 3 3 10 10 10 2 2 10 10 1 1 4 4 29 29 1 4 5 1 1 43 43 1 6 2 2 11 11 2 2 8 8 3 3 7 7 5 5 21 21 5 5 12 12 11 14 11 11 13 13 12 12 12 15 14 14 14 11 22 21 21 21 13 30 13 13 29 29 28 28 31 31 30 30 34 34 30 30 33 33 32 32 35 35 32 32 36 36 33 33 39 39 34 34 40 40 3 3 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 16 16 16 21 21 23 23 23 28 28 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 43 43 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 29 29 29 6 6 6 6 43 43 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 21 21 21 21 13 13 14 14 14 14 28 28 16 16 17 17 17 23 23 24 24 24 29 29 30 30 30 30 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 41 41 41 41 41 41 41 41 44 44 4 5 29 4 5 29 6 43 6 43 8 11 8 11 8 11 28 28 28 7 8 7 8 44 44 6 9 6 9 12 21 12 21 5 9 5 9 13 14 13 14 22 23 22 23 28 28 15 16 15 16 29 30 17 17 18 19 20 24 24 25 26 27 2 2 31 32 31 32 33 34 33 34 35 37 35 37 36 38 36 38 39 41 39 41 40 41 40 41 38 42 38 42 37 42 37 42 45 46 177.4398 0.3841 -104.4641 -4.6423 178.302 73.4537 -4.2025 177.2065 177.8695 -0.7216 2.5352 -174.6451 -174.7296 8.0901 115.072 -62.1083 79.549 -159.9635 -43.0786 -179.7474 5.1278 -1.2553 -176.3801 177.1747 -1.3422 -1.5251 179.746 175.7205 -3.0084 112.9461 -68.1933 -64.3056 114.555 -2.3522 176.2844 -177.6616 0.975 -13.9894 162.4188 167.3154 -16.2764 -2.6072 175.9701 176.1594 -5.2633 -27.6521 155.6967 -74.1813 109.426 102.7254 -73.6673 -54.7339 129.0629 179.2968 3.0193 -59.512 60.7722 -179.4961 177.8386 -3.5869 -60.3047 60.204 179.9873 97.5025 -86.6362 169.2123 -15.745 -6.5325 168.5102 0.0095 -175.6803 174.9862 -0.7037 5.3261 -174.7676 -178.9841 0.9221 -3.9507 175.486 179.8821 -0.6812 179.9725 -0.3437 -0.1204 179.5634 179.7259 -0.1496 -0.8435 179.281 -0.5181 -179.6802 179.1633 0.0012 0.7583 179.9201 -179.1166 0.0452 -62.1951 60.5601 -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 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 523 A 495 A 495 857 523 109 109 3112.5092621376 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.1286210610 0.000000 1.381688 0.000000 1.402933 2.413186 0.000000 2.178958 1.083375 3.419604 0.000000 2.374431 1.365636 2.760600 2.088348 0.000000 2.429413 2.784847 1.416882 3.863887 2.385454 0.000000 3.433048 3.870100 2.202109 4.948151 3.355094 1.086419 0.000000 2.746360 2.369344 2.391566 3.321741 1.357800 1.370110 2.121098 0.000000 3.832517 3.320918 3.403829 4.158806 2.073130 2.161440 2.483560 1.088957 0.000000 1.088909 2.146314 2.160206 2.532792 3.362812 3.418213 4.343774 3.835246 4.921051 0.000000 3.696275 2.435726 4.193683 2.601640 1.436797 3.677964 4.519133 2.399919 2.523108 4.577150 0.000000 4.595990 3.433358 4.956890 3.601873 2.426112 4.309974 5.001617 3.037884 2.858178 5.474920 1.366694 0.000000 4.778546 3.953841 4.927823 4.306422 3.147174 4.332270 4.874230 3.392468 3.280972 5.607580 2.779928 1.731872 0.000000 6.054129 4.826069 6.416255 4.842403 3.802649 5.663457 6.256006 4.334521 3.896217 6.918277 2.499553 1.512502 2.697747 0.000000 6.735194 5.559612 6.931085 5.685166 4.380894 5.989469 6.433456 4.652836 3.972570 7.674731 3.149172 2.389146 3.502909 1.204613 0.000000 6.705133 5.434322 7.245962 5.232920 4.651756 6.666337 7.336522 5.382960 5.088393 7.443348 3.341571 2.356597 3.175069 1.330716 2.253441 0.000000 8.095376 6.801606 8.618851 6.557555 5.979305 7.966068 8.578240 6.649705 6.231841 8.836572 4.610866 3.682638 4.452156 2.339248 2.670741 1.427640 0.000000 8.609681 7.377229 8.980556 7.267827 6.427905 8.199213 8.692179 6.903745 6.347759 9.418819 5.120820 4.042927 4.565596 2.645301 2.648562 2.087956 1.100094 0.000000 8.331615 6.993539 8.881959 6.705219 6.154294 8.205441 8.828794 6.849141 6.405282 9.080125 4.726466 4.050756 5.139185 2.649570 2.695841 2.084408 1.100598 1.787040 0.000000 8.590011 7.298191 9.220244 6.938869 6.629571 8.688336 9.356183 7.408624 7.091810 9.239296 5.297129 4.380788 4.976151 3.227316 3.734933 2.026714 1.096117 1.805043 1.804756 0.000000 4.367882 3.070649 5.032877 2.886739 2.433948 4.625945 5.479660 3.423323 3.525856 5.114821 1.474955 2.540683 4.164651 3.037361 3.480038 3.734075 4.753174 5.425119 4.543446 5.426995 0.000000 4.163604 3.045075 4.873096 2.840945 2.733914 4.630096 5.501559 3.650761 3.931867 4.806984 2.371170 3.634032 5.146714 4.235967 4.576950 4.933232 5.912146 6.602647 5.611845 6.558773 1.212516 0.000000 5.623749 4.277437 6.313478 3.940797 3.619542 5.842459 6.643772 4.560237 4.463093 6.330408 2.346218 2.816324 4.520679 2.619354 2.992989 3.046848 3.772656 4.540427 3.377560 4.428899 1.341906 2.253305 0.000000 6.588789 5.291227 7.339871 4.834050 4.786088 6.929599 7.724593 5.710571 5.624203 7.201220 3.665388 4.239893 5.945424 3.881145 4.031670 4.149798 4.528185 5.342143 3.838671 5.091277 2.352847 2.663680 1.425925 0.000000 6.809156 5.602875 7.420121 5.294191 4.999441 6.908826 7.614096 5.733964 5.563966 7.476041 4.018148 4.708178 6.439851 4.379285 4.270888 4.890766 5.230724 5.907162 4.473000 5.918970 2.663857 2.688552 2.086638 1.100162 0.000000 6.456073 5.203253 7.364173 4.574219 4.982057 7.159421 8.038869 6.044715 6.144813 6.919865 4.038341 4.779932 6.426020 4.649151 4.978732 4.785530 5.260374 6.170864 4.645372 5.667293 2.661165 2.643350 2.084931 1.099898 1.787256 0.000000 7.520016 6.183122 8.270803 5.694236 5.625198 7.810155 8.579223 6.534708 6.351898 8.135856 4.368956 4.656057 6.301987 3.960162 4.040230 3.983533 4.020729 4.852352 3.175632 4.503557 3.239804 3.728859 2.024677 1.096339 1.803029 1.804109 0.000000 3.531286 3.038598 3.842012 3.429545 2.871264 3.769873 4.484227 3.276287 3.727014 4.157190 3.197158 2.855360 1.861382 4.192020 5.115076 4.519075 5.905715 6.214915 6.549410 6.259026 4.560898 5.252973 5.251218 6.616959 7.152553 6.820495 7.153838 0.000000 3.585632 2.918770 4.438024 2.756816 3.300387 4.746851 5.657519 4.216261 4.833196 3.876006 3.444776 3.380425 3.007305 4.584169 5.688831 4.562492 5.933418 6.501175 6.514083 6.070586 4.439645 5.034645 5.032622 6.246624 6.952945 6.206964 6.766635 1.697430 0.000000 3.502251 3.531439 3.400301 4.176429 3.457344 3.409822 3.915048 3.406796 3.926334 4.081389 4.171641 3.951909 2.790862 5.316139 6.094379 5.778808 7.139010 7.337700 7.790465 7.536921 5.561737 6.103385 6.401718 7.757351 8.184867 7.960828 8.365429 1.374603 2.743445 0.000000 3.420165 3.724618 3.453349 4.276311 4.026765 3.873325 4.423628 4.102195 4.791112 3.713827 4.868477 4.804403 3.749421 6.201405 7.052450 6.558593 7.939749 8.219151 8.590844 8.247242 6.154596 6.572595 7.048745 8.348718 8.815321 8.423408 8.995426 2.043438 2.798008 1.094443 0.000000 4.161766 4.383325 3.542922 5.224377 4.047701 3.207972 3.291181 3.478524 3.784559 4.850778 4.848349 4.591248 3.375497 5.867853 6.415516 6.532004 7.817839 7.845136 8.452303 8.339325 6.268323 6.775818 7.147831 8.509897 8.792852 8.829910 9.133902 2.619805 4.161448 1.454958 2.135948 0.000000 4.888215 4.906893 4.127029 5.795000 4.183855 3.292507 3.097950 3.334256 3.222282 5.753802 4.781423 4.383577 3.263805 5.455465 5.760114 6.292649 7.457085 7.326565 8.046735 8.111289 6.188493 6.774173 6.976291 8.332753 8.505187 8.813863 8.903907 3.296670 4.973577 2.571731 3.472464 1.416660 0.000000 4.626533 5.209141 3.813393 6.084003 5.103647 3.769007 3.646210 4.450698 4.865418 5.116971 6.089082 5.963639 4.778417 7.275005 7.807725 7.931392 9.227867 9.255348 9.863776 9.723791 7.451659 7.820757 8.422633 9.749472 9.996754 10.002498 10.430730 3.792770 5.120573 2.441845 2.527430 1.418772 2.409256 0.000000 5.041976 4.759919 4.472795 5.558769 3.819276 3.489096 3.451838 3.089246 2.725713 5.988178 4.115522 3.536374 2.493519 4.463043 4.712136 5.339924 6.447310 6.279924 7.023415 7.148458 5.514685 6.230722 6.165311 7.530822 7.716877 8.094852 8.027881 3.098327 4.756987 2.845716 3.898559 2.173132 1.088274 3.406207 0.000000 4.548573 5.275471 3.917864 6.056942 5.443342 4.248305 4.294765 4.992594 5.574792 4.811604 6.489504 6.445781 5.279071 7.820127 8.469825 8.365017 9.704768 9.822233 10.357427 10.113133 7.804743 8.111061 8.804399 10.106530 10.418108 10.250806 10.809870 3.963286 4.999938 2.607791 2.212024 2.163683 3.401189 1.093022 4.314985 0.000000 5.826796 6.012412 4.814963 6.975601 5.266997 3.892560 3.300597 4.191521 3.953970 6.678577 5.927271 5.590999 4.575847 6.554801 6.672271 7.479996 8.559304 8.321060 9.109023 9.274426 7.259242 7.760666 8.070964 9.378421 9.432111 9.908547 9.964981 4.677773 6.340552 3.827050 4.580763 2.451972 1.394970 2.774606 2.143380 3.867604 0.000000 5.614567 6.265497 4.556501 7.220572 6.027308 4.310478 3.828780 5.129494 5.382338 6.143790 7.027004 6.901095 5.755791 8.132246 8.503376 8.902297 10.138331 10.059673 10.747197 10.711801 8.364330 8.692066 9.350688 10.658250 10.798019 10.980684 11.350581 5.041751 6.457880 3.744886 3.917400 2.460340 2.789991 1.392273 3.877932 2.151951 2.406999 0.000000 6.565509 6.623955 5.552372 7.576265 5.707817 4.445150 3.768790 4.570058 4.081484 7.488412 6.204816 5.802794 4.930045 6.566431 6.490354 7.566411 8.519658 8.171818 9.018962 9.307681 7.463696 8.000478 8.181973 9.446610 9.420382 10.075869 9.980389 5.382587 7.058696 4.715655 5.559790 3.433027 2.150330 3.867984 2.450959 4.960998 1.093449 3.401863 0.000000 6.223942 7.030088 5.145853 7.975089 6.924382 5.088900 4.577399 6.044891 6.367544 6.615805 8.000159 7.935471 6.791573 9.197962 9.586054 9.948086 11.200286 11.135689 11.814652 11.749943 9.306788 9.562453 10.337357 11.625479 11.756967 11.900169 12.348683 5.940242 7.244424 4.593957 4.559601 3.442388 3.883316 2.153076 4.971279 2.469510 3.403078 1.093426 4.312923 0.000000 6.158015 6.626261 5.015816 7.624887 6.106622 4.370230 3.669664 5.025816 4.999770 6.863203 6.967317 6.754478 5.686832 7.830155 8.012947 8.716776 9.851921 9.653253 10.418734 10.523232 8.287778 8.672309 9.203215 10.498425 10.546987 10.946740 11.147798 5.417167 6.994896 4.303020 4.776380 2.855098 2.432252 2.422954 3.406658 3.409374 1.398438 1.400338 2.161755 2.165943 0.000000 7.080668 7.594635 5.857810 8.617615 7.042965 5.176023 4.335435 5.882732 5.778141 7.775819 7.901004 7.701101 6.681847 8.710762 8.792167 9.643998 10.727474 10.466653 11.270083 11.435234 9.178133 9.525271 10.092186 11.356649 11.336411 11.838506 12.007802 6.500396 8.083033 5.394770 5.841048 3.947433 3.422679 3.415707 4.305249 4.313585 2.169575 2.171559 2.499731 2.505900 1.092342 0.000000 2.333368 3.601104 1.330350 4.507941 4.088601 2.423718 2.749913 3.634446 4.567174 2.561237 5.520405 6.240523 6.040210 7.711429 8.221003 8.520039 9.904634 10.245403 10.198114 10.481198 6.334280 6.089075 7.626610 8.616579 8.671334 8.585847 9.567521 4.793783 5.363702 4.063396 3.853354 4.007535 4.731748 3.786613 5.312497 3.692408 5.174451 4.336245 5.995583 4.653821 5.008155 5.733660 0.000000 3.653257 4.796494 2.384013 5.782391 4.996033 2.827874 2.571208 4.194337 4.907371 3.983380 6.393120 7.006643 6.686946 8.420077 8.786584 9.338616 10.683419 10.903357 10.986508 11.334603 7.265436 7.049258 8.544636 9.553914 9.505572 9.629609 10.495010 5.641382 6.491388 4.715989 4.626856 4.205685 4.691731 3.703323 5.423600 3.802709 4.735667 3.770353 5.492042 3.931172 4.310647 4.823454 1.424148 0.000000 4.016970 5.036866 2.725056 6.039381 5.085590 2.841849 2.410138 4.166091 4.765891 4.457800 6.443738 7.151809 7.035832 8.488350 8.724769 9.508085 10.802408 11.006146 11.010658 11.529407 7.179422 6.866014 8.467898 9.386636 9.213002 9.499752 10.354208 6.205981 7.079960 5.414090 5.474789 4.849989 5.068596 4.523888 5.685892 4.782895 4.992826 4.449436 5.568054 4.670950 4.690956 5.076022 2.088220 1.102481 0.000000 4.040822 5.031378 2.717019 6.060028 5.036016 2.804780 2.329989 4.103094 4.672824 4.507766 6.351422 6.759589 6.218184 8.140521 8.485735 9.059018 10.382356 10.508155 10.764839 11.037877 7.391453 7.349466 8.602499 9.716336 9.705312 9.889511 10.592254 5.277925 6.358622 4.210664 4.234066 3.427549 3.838843 2.810041 4.684925 3.107130 3.749721 2.701387 4.558741 2.944376 3.223157 3.768778 2.089838 1.100578 1.805839 0.000000 4.352793 5.612591 3.251866 6.529276 5.968149 3.896899 3.660682 5.254272 5.997707 4.441022 7.384569 8.008561 7.625620 9.447335 9.853706 10.320029 11.684683 11.923858 12.006769 12.298023 8.229827 7.958126 9.523278 10.507409 10.473030 10.518217 11.465199 6.441404 7.185046 5.438581 5.168506 4.958143 5.570510 4.206424 6.380852 4.091975 5.538905 4.175862 6.334165 4.049831 4.892601 5.295367 2.021763 1.096538 1.793251 1.794380 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.301,-2.5216,.8879;-.0013,-2.0727,.7802;2.269,-2.1032,-.0375;-.8036,-2.3881,1.4363;-.3411,-1.2264,-.2363;1.8705,-1.2911,-1.128;2.5688,-.9369,-1.8811;.5708,-.8597,-1.1731;.2025,-.1855,-1.9448;1.5884,-3.1745,1.7106;-1.6575,-.6548,-.3058;-1.8248,.6902,-.1303;-.6707,1.8143,.5053;-3.0997,1.3682,-.5803;-3.3498,1.5809,-1.7393;-3.8447,1.7551,.4522;-5.0651,2.421,.1275;-4.8678,3.3319,-.4569;-5.7176,1.7599,-.4628;-5.538,2.6724,1.0839;-2.7114,-1.6442,-.5983;-2.4892,-2.8173,-.8099;-3.943,-1.1117,-.5749;-5.0198,-1.9901,-.8945;-4.9047,-2.3932,-1.9117;-5.0578,-2.83,-.1854;-5.9332,-1.3877,-.8244;.4123,.8122,1.64;-.4085,-.0532,2.8478;1.7756,.8964,1.486;2.2985,.4193,2.3208;2.6766,1.382,.452;2.32,1.9535,-.7943;4.0628,1.1844,.6807;1.273,2.1448,-1.0213;4.375,.7472,1.6326;3.2855,2.2821,-1.746;5.0252,1.5178,-.2685;2.9676,2.7211,-2.6957;6.0827,1.3515,-.0458;4.6449,2.0649,-1.5002;5.3956,2.3296,-2.2482;3.516,-2.5253,.154;4.5315,-2.1843,-.7844;4.3049,-2.6054,-1.7778;4.6549,-1.093,-.8552;5.4564,-2.6336,-.4033; 0.2742332 0.1182662 0.1025537 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 519 519 519 519 519 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1999.77370450661 -1999.77370451 1 1.985941300693e+03 -1.091902153549e+04 3.820925889211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5905580032 LenX= 5905019115 LenY= 5904745063 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14273 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5905580032 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.30% of shell-pairs survive, threshold= 0.20 IRatSp=70. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.21D-14 1.00D-09 XBig12= 6.74D+02 1.32D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.21D-14 1.00D-09 XBig12= 2.11D+02 1.73D+00. 141 vectors produced by pass 2 Test12= 4.21D-14 1.00D-09 XBig12= 2.83D+00 1.66D-01. 141 vectors produced by pass 3 Test12= 4.21D-14 1.00D-09 XBig12= 1.65D-02 1.41D-02. 141 vectors produced by pass 4 Test12= 4.21D-14 1.00D-09 XBig12= 5.31D-05 7.10D-04. 131 vectors produced by pass 5 Test12= 4.21D-14 1.00D-09 XBig12= 6.81D-08 1.99D-05. 35 vectors produced by pass 6 Test12= 4.21D-14 1.00D-09 XBig12= 6.13D-11 5.61D-07. 3 vectors produced by pass 7 Test12= 4.21D-14 1.00D-09 XBig12= 5.77D-14 1.83D-08. 3 vectors produced by pass 8 Test12= 4.21D-14 1.00D-09 XBig12= 6.77D-16 2.25D-09. 3 vectors produced by pass 9 Test12= 4.21D-14 1.00D-09 XBig12= 2.58D-15 3.52D-09. 3 vectors produced by pass 10 Test12= 4.21D-14 1.00D-09 XBig12= 2.21D-15 2.22D-09. 1 vectors produced by pass 11 Test12= 4.21D-14 1.00D-09 XBig12= 7.75D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 884 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.497 17.748 254.344 -26.179 -17.501 244.169 631.373 35.404 456.199 -80.689 -47.074 515.353 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT12358.800S 2026-10-22T11:46:22.000 -88.86665 -88.76119 -19.20699 -19.19014 -19.18697 -19.13225 -19.13118 -14.43807 -10.32991 -10.32840 -10.30280 -10.27759 -10.27258 -10.26786 -10.25661 -10.25503 -10.25403 -10.25104 -10.22828 -10.22381 -10.22310 -10.19717 -10.19173 -10.19086 -10.18830 -10.18623 -10.18377 -10.17228 -7.96085 -7.85637 -5.92980 -5.92506 -5.92124 -5.82569 -5.82030 -5.81697 -1.11286 -1.10723 -1.10446 -1.03452 -1.01920 -1.01372 -0.86785 -0.84944 -0.83428 -0.81034 -0.79508 -0.76548 -0.75110 -0.74351 -0.73593 -0.72640 -0.70773 -0.68686 -0.65713 -0.65065 -0.63395 -0.60402 -0.59842 -0.58453 -0.58405 -0.56795 -0.56028 -0.55197 -0.54322 -0.52447 -0.50547 -0.50462 -0.49956 -0.49705 -0.48930 -0.48300 -0.48036 -0.47720 -0.46288 -0.46028 -0.45895 -0.45495 -0.44760 -0.43508 -0.43043 -0.42409 -0.41895 -0.41818 -0.41369 -0.40568 -0.39439 -0.39026 -0.37651 -0.37450 -0.36685 -0.36532 -0.36471 -0.36054 -0.34519 -0.33221 -0.32182 -0.31768 -0.31523 -0.31055 -0.30245 -0.29278 -0.29167 -0.28180 -0.25686 -0.25265 -0.23003 -0.18052 -0.16629 -0.08353 -0.06853 -0.04920 -0.02873 -0.00835 -0.00450 0.03322 0.04293 0.05051 0.05668 0.06064 0.06722 0.07077 0.07676 0.08391 0.08788 0.09424 0.09724 0.10445 0.10479 0.10989 0.11336 0.11636 0.11993 0.12337 0.12519 0.13200 0.13281 0.13664 0.14554 0.15126 0.15895 0.16331 0.16481 0.17699 0.19997 0.20085 0.22222 0.23070 0.23886 0.25673 0.26364 0.26461 0.26941 0.28186 0.28732 0.29322 0.29501 0.30731 0.30977 0.32147 0.32807 0.33470 0.34637 0.35411 0.36701 0.37594 0.38214 0.38908 0.39655 0.39717 0.40164 0.41364 0.41747 0.42124 0.42530 0.43090 0.43554 0.44163 0.44413 0.44815 0.45932 0.46072 0.46423 0.46536 0.47297 0.47813 0.48348 0.49161 0.49608 0.50296 0.51165 0.51576 0.51798 0.52215 0.52976 0.53574 0.55240 0.55556 0.55857 0.56551 0.57255 0.58631 0.58821 0.59457 0.60124 0.60371 0.61156 0.61556 0.61736 0.62379 0.62612 0.62951 0.63162 0.63465 0.63586 0.63805 0.64410 0.64541 0.64803 0.64989 0.65651 0.66151 0.66325 0.66818 0.67293 0.67847 0.67995 0.68044 0.68948 0.69352 0.69803 0.70077 0.70633 0.71094 0.71784 0.71977 0.73051 0.74024 0.74231 0.74574 0.75594 0.75933 0.76202 0.76995 0.77651 0.78386 0.79177 0.79664 0.79989 0.80669 0.81586 0.82112 0.82966 0.84000 0.84997 0.85547 0.86197 0.87253 0.88531 0.89545 0.90253 0.92169 0.92825 0.93949 0.95252 0.95385 0.96687 0.97453 0.98326 0.99969 1.00519 1.00957 1.03140 1.03826 1.04672 1.06496 1.07475 1.08170 1.08964 1.10083 1.10958 1.11653 1.13263 1.13704 1.14981 1.15241 1.16401 1.17907 1.18171 1.20311 1.20374 1.21393 1.22246 1.23111 1.23844 1.24505 1.24894 1.25696 1.26175 1.26948 1.27311 1.28449 1.29898 1.30057 1.31129 1.31391 1.32351 1.32717 1.33789 1.34608 1.35752 1.38010 1.40485 1.41751 1.43756 1.45262 1.45964 1.47737 1.49012 1.49497 1.49863 1.50053 1.50625 1.53131 1.53857 1.55908 1.57449 1.58007 1.59518 1.62593 1.63148 1.64601 1.65322 1.66229 1.67034 1.68335 1.68916 1.69842 1.70416 1.71207 1.71543 1.72441 1.72577 1.73820 1.74121 1.74745 1.75306 1.75405 1.75765 1.76286 1.76455 1.76615 1.77245 1.77631 1.78266 1.78492 1.79437 1.80399 1.81166 1.81441 1.81971 1.83014 1.83787 1.84199 1.85437 1.86590 1.87901 1.88355 1.88595 1.89545 1.89637 1.91423 1.92157 1.92387 1.93641 1.94800 1.94979 1.95429 1.95758 1.96424 1.97242 1.98194 1.98615 1.99422 1.99986 2.00798 2.02891 2.03765 2.05815 2.06852 2.07563 2.09325 2.10971 2.11841 2.12780 2.13050 2.13836 2.15048 2.15469 2.16458 2.16904 2.18180 2.18856 2.20466 2.21302 2.23655 2.25284 2.27654 2.28239 2.29411 2.29898 2.30230 2.30452 2.31222 2.32374 2.32529 2.33295 2.33965 2.34543 2.35273 2.36083 2.37093 2.37460 2.38218 2.39594 2.41594 2.43195 2.43604 2.46576 2.47348 2.54404 2.59077 2.59651 2.60789 2.61300 2.63298 2.63585 2.64017 2.64382 2.64703 2.65594 2.66062 2.67157 2.67737 2.69114 2.69911 2.70309 2.71016 2.71912 2.72771 2.73641 2.75975 2.77709 2.78755 2.79489 2.80112 2.82399 2.85591 2.85897 2.86367 2.86933 2.88108 2.89354 2.89658 2.90001 2.90067 2.91671 2.96048 2.97006 2.98269 2.99649 3.02126 3.03565 3.05067 3.05704 3.08130 3.10412 3.10701 3.14832 3.17315 3.18727 3.19828 3.23772 3.25517 3.32163 3.40167 3.41863 3.44661 3.47906 3.60258 3.62366 3.63100 3.66038 3.67897 3.70673 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 47 C C C H N C H C H H C C S C O O C H H H C O O C H H H C S C H C C C H H C C H H C H O C H H H -0.006568 0.190259 0.229816 0.052986 -0.127070 -0.028755 0.011362 0.128914 0.049639 0.013761 0.018787 -0.071806 0.108949 0.212160 -0.223107 -0.279896 0.191553 0.033553 0.026785 0.039347 0.207373 -0.223710 -0.316010 0.204156 0.032631 0.032906 0.032558 -0.259640 -0.278669 0.083703 -0.021150 0.105242 -0.049930 -0.056268 -0.025509 -0.026690 0.018000 0.025380 -0.022440 -0.022396 -0.001391 -0.022537 -0.281661 0.164321 0.030303 0.055661 0.045097 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 5 6 8 11 12 13 14 15 16 17 21 22 23 24 28 29 30 32 33 34 37 38 41 43 44 C C C N C C C C S C O O C C O O C C S C C C C C C C O C 0.007192 0.243245 0.229816 -0.127070 -0.017393 0.178552 0.018787 -0.071806 0.108949 0.212160 -0.223107 -0.279896 0.291238 0.207373 -0.223710 -0.316010 0.302251 -0.259640 -0.278669 0.062553 0.105242 -0.075438 -0.082958 -0.004440 0.002984 -0.023928 -0.281661 0.295383 -0.00000 3.55734327e-01 -1.07080805e+00 -1.67640380e+00 4.04497341e+02 1.77479704e+01 2.54344375e+02 -2.61786728e+01 -1.75014492e+01 2.44168998e+02 -1.8448 0.0006 0.0020 0.0022 3.1599 4.0563 17.5019 22.9707 35.8813 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4929 22.9629 35.8789 45.1322 54.5265 64.5877 69.8264 71.3094 96.7971 102.1657 105.3569 120.6607 126.2151 133.3194 144.1525 153.0078 164.9834 180.0624 194.6205 206.4336 218.0255 228.4017 239.2661 248.9348 256.7255 272.8130 280.0736 300.2536 326.1588 342.2644 380.9706 385.9911 419.4190 423.4874 438.0155 474.6669 516.0486 518.0541 531.0904 547.7738 565.2543 588.0470 615.1274 634.7436 636.8053 670.9668 704.5324 717.4495 734.6156 764.2132 770.9917 776.2570 781.8209 790.2315 813.0053 836.5726 848.5559 854.4280 874.6384 893.5866 908.7496 918.4712 936.5518 953.2744 968.8374 1001.0669 1003.3486 1008.3892 1021.4697 1043.3626 1053.8965 1066.8638 1077.0918 1106.8858 1120.2329 1131.0864 1167.4036 1169.9729 1170.1157 1171.5089 1196.6005 1199.5443 1205.3728 1206.6055 1209.4395 1236.3633 1262.2899 1285.1496 1315.4621 1325.0687 1346.3374 1348.6729 1358.2124 1372.3451 1376.1262 1454.9316 1458.3031 1460.6623 1461.9988 1464.4558 1470.4666 1471.9851 1472.9819 1477.2492 1485.4930 1515.0082 1518.5021 1555.0924 1575.6991 1583.5397 1599.0223 1617.3246 1653.6684 1694.5218 1798.1179 1836.4392 3028.4093 3045.7264 3048.2284 3122.8657 3132.6375 3136.6241 3149.5593 3164.8726 3168.0140 3172.2356 3174.8522 3177.7912 3181.9771 3195.7801 3221.9381 3239.0838 3242.5893 3261.3787 3309.7212 5.4971 5.9990 5.1026 5.9924 4.8250 3.8620 5.9336 4.4878 3.4849 5.5141 2.2555 1.7041 3.5714 1.3660 4.0755 4.9024 3.8559 4.6017 5.7588 3.6052 5.1979 3.7523 3.6252 2.4435 4.1551 5.3241 4.1419 5.8207 4.8699 5.0454 10.4146 6.6526 11.2277 2.9932 3.1324 5.4044 5.4784 4.5907 4.4599 2.7114 4.7608 5.6589 7.1209 10.2794 6.4468 6.9523 5.0398 1.6409 5.6940 1.4532 4.2789 2.1018 4.4273 6.8782 1.8902 4.3605 4.7026 1.3396 1.3916 5.2996 3.2622 1.8730 1.5376 5.2917 1.4300 7.5619 1.3767 4.7366 1.3596 2.1377 2.1630 7.8480 7.1002 1.5514 5.1250 1.3272 1.0777 1.2755 1.2966 1.2885 1.1580 1.3578 1.3484 1.3830 1.6340 3.0366 5.0717 1.5967 5.8492 1.5970 1.3448 2.6650 4.7350 4.0326 3.9998 1.0445 1.0485 1.1687 1.1591 1.2449 1.2873 1.1223 1.7437 1.1387 1.0743 3.6145 2.2991 2.9650 6.0288 6.8962 11.0533 5.4192 5.9397 5.8133 12.0017 12.1909 1.0347 1.0315 1.0311 1.1064 1.1074 1.1078 1.0860 1.0857 1.1056 1.0893 1.1080 1.1078 1.0940 1.0982 1.0918 1.0937 1.0928 1.0963 1.0961 0.0010 0.0019 0.0039 0.0072 0.0085 0.0095 0.0170 0.0134 0.0192 0.0339 0.0148 0.0146 0.0335 0.0143 0.0499 0.0676 0.0618 0.0879 0.1285 0.0905 0.1456 0.1153 0.1223 0.0892 0.1614 0.2335 0.1914 0.3092 0.3052 0.3482 0.8906 0.5840 1.1637 0.3163 0.3541 0.7174 0.8596 0.7259 0.7412 0.4793 0.8962 1.1529 1.5875 2.4401 1.5403 1.8441 1.4739 0.4977 1.8104 0.5000 1.4986 0.7462 1.5944 2.5307 0.7361 1.7980 1.9950 0.5762 0.6272 2.4933 1.5873 0.9309 0.7946 2.8332 0.7908 4.4649 0.8165 2.8377 0.8358 1.3711 1.4155 5.2629 4.8531 1.1199 3.7893 1.0004 0.8653 1.0287 1.0460 1.0419 0.9769 1.1511 1.1543 1.1863 1.4082 2.7348 4.7613 1.5538 5.9635 1.6521 1.4362 2.8560 5.1464 4.4747 4.4627 1.3027 1.3138 1.4692 1.4597 1.5730 1.6400 1.4327 2.2290 1.4641 1.3968 4.8879 3.1235 4.2246 8.8192 10.1887 16.6514 8.3518 9.5700 9.8349 22.8627 24.2236 5.5911 5.6379 5.6449 6.3575 6.4031 6.4217 6.3473 6.4071 6.5376 6.4587 6.5803 6.5914 6.5265 6.6082 6.6778 6.7607 6.7695 6.8701 7.0740 1.5770 1.0652 1.9638 1.2965 1.1375 0.7598 2.1603 1.0010 1.2989 5.0816 0.0746 0.7739 1.0532 1.5742 1.8605 1.7988 1.2685 8.0771 0.3886 12.3100 2.5538 1.8938 2.6554 2.7316 1.7442 6.9614 6.2511 0.9164 21.6662 22.4391 2.7626 1.6579 4.5572 0.5057 2.1485 0.7021 3.6398 5.8734 20.1646 4.1017 22.5825 23.5553 30.5058 3.4943 1.1176 5.3683 18.1347 23.7654 45.0499 11.1892 15.5558 6.1839 15.8563 14.3428 19.0386 27.2129 5.9516 2.8408 19.1491 83.5727 22.7854 11.9801 6.0145 10.9382 1.0769 16.1289 0.4798 3.0657 0.6323 6.7182 2.8691 81.6916 56.7399 6.3264 24.7399 8.2455 0.8303 0.3861 0.7259 1.2639 21.5337 47.3837 9.7205 48.8982 2.5353 1.3612 398.9339 41.0776 602.1997 29.8049 13.8564 453.0899 233.3249 15.4976 40.3322 6.3224 10.7591 24.1920 72.6890 25.2244 12.3924 6.5845 9.5053 8.2279 6.2583 26.9613 15.9377 101.9576 180.4257 236.9738 259.5709 11.6826 40.8108 237.0735 286.2276 203.9908 46.5083 33.6716 48.6739 4.3640 14.2492 11.4851 3.3396 7.8271 6.8309 4.2556 10.1588 8.5261 18.3050 21.3154 1.3953 1.7820 0.9892 1.4988 23.0069 0.02 -0.01 -0.07 0.01 -0.04 -0.05 0.00 0.02 -0.07 0.02 -0.06 -0.05 -0.02 -0.03 -0.03 -0.02 0.03 -0.06 -0.04 0.05 -0.06 -0.03 0.00 -0.04 -0.05 0.00 -0.03 0.04 -0.02 -0.08 -0.02 -0.03 -0.00 -0.01 -0.02 -0.03 0.01 -0.03 -0.04 0.00 -0.02 -0.05 -0.04 -0.17 -0.07 0.07 0.15 -0.07 0.09 0.17 -0.11 0.11 0.09 -0.24 0.03 0.13 0.01 0.14 0.33 -0.12 -0.04 -0.03 0.07 -0.05 -0.03 0.06 -0.03 -0.03 0.17 -0.06 -0.02 0.24 -0.14 -0.01 0.23 -0.00 -0.03 0.23 -0.05 -0.03 0.32 -0.02 -0.04 -0.02 -0.04 -0.05 -0.04 -0.01 -0.03 0.01 -0.03 -0.04 0.02 0.01 -0.01 0.04 0.04 -0.02 0.03 0.01 0.03 0.09 0.04 -0.05 -0.01 -0.01 0.03 0.10 0.06 0.01 0.07 0.03 0.06 0.13 0.08 0.01 0.06 0.03 0.09 0.16 0.06 0.06 0.12 0.08 0.08 0.14 0.02 0.05 -0.08 0.00 0.10 -0.07 0.02 0.12 -0.08 -0.03 0.11 -0.05 0.02 0.12 -0.09 0.01 -0.04 0.01 0.02 -0.01 0.02 0.02 -0.04 0.01 0.02 -0.00 0.02 0.03 0.02 0.04 0.03 0.00 0.04 0.03 0.01 0.04 0.04 0.03 0.05 0.05 0.05 0.07 0.01 -0.06 -0.01 0.03 0.01 0.04 0.01 0.00 0.06 -0.05 0.01 0.14 0.03 -0.01 -0.03 0.05 -0.14 -0.06 0.03 0.14 -0.09 0.07 0.17 -0.19 0.12 0.09 -0.29 0.05 0.13 -0.12 0.07 0.30 -0.22 0.05 0.01 -0.02 0.07 0.03 -0.13 0.04 -0.02 0.05 0.05 -0.01 -0.04 0.05 0.12 -0.09 0.09 -0.10 -0.14 0.04 -0.04 0.05 -0.00 -0.01 0.08 0.03 -0.04 0.08 -0.01 -0.00 0.03 0.02 -0.03 -0.01 -0.06 0.01 -0.00 -0.11 0.08 0.04 -0.05 -0.04 -0.09 -0.12 0.12 0.11 -0.01 -0.09 -0.13 -0.16 0.08 -0.00 -0.09 -0.04 -0.14 -0.20 0.13 0.03 -0.09 -0.08 -0.21 -0.15 0.02 -0.09 -0.19 0.02 -0.13 0.01 -0.08 -0.01 0.01 -0.09 -0.02 -0.02 -0.07 -0.02 0.04 -0.09 -0.00 -0.00 -0.13 -0.04 -0.05 -0.04 0.04 -0.05 -0.05 0.02 -0.03 -0.03 0.06 -0.06 -0.06 -0.00 -0.04 -0.07 -0.00 -0.03 -0.07 0.03 -0.02 -0.09 0.02 -0.03 -0.09 -0.01 -0.03 -0.12 -0.03 -0.05 -0.01 0.06 -0.03 -0.04 -0.00 0.01 -0.04 0.02 0.03 -0.06 0.02 0.03 0.01 0.02 0.03 0.02 0.02 0.04 0.03 0.02 0.08 0.10 0.03 0.12 0.09 0.03 0.04 0.13 0.03 0.09 0.12 0.03 -0.05 -0.00 -0.04 -0.08 -0.00 -0.07 -0.04 0.03 -0.03 -0.06 0.07 -0.08 -0.06 0.12 -0.09 -0.09 0.04 -0.12 -0.04 0.10 -0.06 0.05 -0.07 -0.02 0.09 -0.09 -0.01 0.05 -0.04 -0.04 0.07 -0.03 -0.05 0.02 0.01 -0.05 -0.03 -0.10 -0.08 0.03 0.17 -0.02 -0.05 -0.23 -0.11 0.07 0.26 0.01 -0.05 -0.03 -0.08 0.01 0.24 -0.01 -0.08 -0.11 -0.11 0.03 0.37 0.01 -0.03 0.14 -0.05 -0.05 0.19 -0.04 -0.02 0.02 0.11 0.01 0.09 0.17 0.09 0.07 0.16 -0.06 0.09 0.17 0.01 0.15 0.22 0.01 -0.05 -0.03 0.01 -0.04 0.00 -0.00 -0.03 -0.04 0.02 -0.06 0.01 -0.01 -0.02 0.02 -0.02 -0.00 -0.01 -0.03 0.02 -0.01 -0.02 0.00 0.02 -0.03 0.02 0.04 0.02 -0.07 -0.05 -0.00 -0.01 0.04 0.02 0.00 0.02 0.01 -0.01 0.05 0.06 0.03 -0.05 0.21 0.14 -0.06 -0.07 -0.08 -0.11 -0.05 -0.09 -0.20 -0.01 -0.02 -0.08 0.05 -0.05 -0.37 -0.20 -0.21 -0.24 -0.03 0.01 0.10 -0.08 -0.04 0.32 -0.00 0.08 -0.10 -0.03 0.07 0.04 0.02 -0.21 0.15 -0.14 0.25 0.25 -0.00 0.14 -0.19 0.02 -0.04 0.02 0.04 -0.06 0.02 0.02 -0.03 0.00 0.03 -0.05 -0.02 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 0.02 -0.02 -0.03 0.02 0.04 0.02 -0.01 -0.04 -0.04 0.08 0.02 -0.01 0.06 -0.02 -0.06 0.10 0.04 -0.00 0.07 -0.04 -0.03 0.10 0.00 -0.04 0.14 0.01 -0.00 -0.04 -0.07 -0.01 0.01 -0.07 -0.02 0.05 -0.08 -0.02 0.01 -0.02 -0.01 -0.00 -0.10 -0.07 -0.08 -0.01 -0.05 -0.02 -0.04 -0.02 -0.09 0.04 -0.08 -0.02 -0.08 0.01 0.00 -0.04 0.05 -0.03 0.05 0.10 -0.02 0.10 0.07 0.01 0.01 0.12 0.05 0.02 -0.12 -0.11 -0.01 0.02 0.01 -0.07 0.02 0.01 -0.06 0.01 0.01 -0.05 -0.01 0.00 -0.02 -0.06 0.00 -0.01 0.04 -0.01 0.02 0.01 -0.03 0.08 -0.04 -0.03 0.07 -0.01 -0.04 0.11 0.05 -0.04 0.10 0.01 0.01 -0.01 -0.01 -0.00 0.02 0.01 0.01 0.03 -0.01 -0.01 0.14 -0.07 -0.07 0.16 0.03 0.03 0.20 -0.01 -0.00 0.16 0.00 -0.00 -0.06 -0.01 -0.02 -0.08 0.00 0.00 -0.05 -0.00 -0.03 -0.07 0.00 0.04 -0.03 0.01 0.17 0.03 -0.00 -0.03 -0.07 0.02 0.23 0.06 -0.00 -0.14 -0.11 0.01 0.24 0.06 0.00 0.03 -0.04 0.02 0.35 0.10 -0.00 -0.03 -0.07 0.01 0.18 0.02 0.01 0.23 0.04 -0.05 -0.15 0.08 0.01 -0.16 0.14 0.04 -0.11 0.11 0.06 -0.17 0.19 -0.03 -0.22 0.16 0.02 0.03 0.02 0.01 -0.00 0.02 0.01 0.03 0.01 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.03 0.04 0.03 -0.01 -0.04 -0.00 -0.02 -0.04 -0.02 -0.01 -0.03 -0.03 -0.02 -0.00 0.01 -0.05 0.00 0.03 0.06 0.05 0.05 0.13 0.22 0.11 0.23 0.19 0.10 0.01 0.31 0.14 0.21 0.28 0.13 -0.00 -0.06 0.03 0.01 -0.09 0.18 0.00 -0.05 -0.16 0.03 -0.08 -0.16 0.19 -0.30 -0.05 -0.12 0.07 0.02 0.04 -0.03 -0.44 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.06 0.02 -0.02 -0.06 -0.03 -0.01 0.10 0.04 -0.02 -0.10 -0.05 -0.01 0.06 0.02 -0.02 -0.05 -0.03 -0.00 0.11 0.04 -0.02 -0.09 -0.04 -0.01 0.01 -0.00 -0.01 0.02 0.00 0.02 0.05 0.02 -0.00 0.01 -0.02 -0.03 -0.03 0.00 0.00 0.01 -0.07 0.01 0.02 -0.03 0.02 0.09 0.02 -0.00 0.02 -0.06 0.05 0.14 0.07 -0.03 -0.05 -0.13 0.01 -0.00 -0.09 0.06 0.07 0.01 0.08 0.08 0.04 0.04 0.02 -0.06 0.05 -0.01 -0.08 0.01 0.12 0.04 0.02 0.01 -0.10 0.01 -0.00 -0.04 -0.01 -0.02 0.04 0.02 0.02 -0.02 0.04 0.08 -0.01 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.02 0.03 0.07 0.03 0.02 -0.06 -0.01 -0.08 0.01 -0.01 0.02 -0.04 -0.05 0.01 -0.01 0.00 0.05 -0.00 -0.05 0.04 0.19 -0.15 -0.07 0.22 0.00 0.11 0.28 -0.03 0.07 0.21 -0.01 -0.06 -0.00 -0.01 -0.13 -0.05 -0.01 -0.05 0.01 -0.01 -0.08 -0.01 -0.02 -0.04 0.00 -0.04 0.02 0.03 -0.03 -0.13 -0.06 -0.04 0.09 0.08 -0.01 -0.17 -0.09 -0.06 -0.03 -0.00 -0.05 -0.17 -0.10 -0.08 0.01 0.02 -0.05 -0.24 -0.15 -0.07 -0.12 -0.07 -0.08 -0.16 -0.10 0.07 0.24 0.17 0.07 0.10 0.12 0.08 -0.08 0.20 0.05 0.09 -0.06 0.07 0.18 0.21 0.02 0.07 0.08 -0.01 0.01 0.09 -0.02 0.06 0.04 0.01 -0.01 0.10 -0.05 -0.05 0.05 -0.07 -0.01 0.00 -0.10 -0.03 -0.03 -0.09 -0.06 0.02 -0.13 -0.10 -0.00 0.06 0.12 0.11 -0.05 -0.05 0.07 -0.02 -0.04 0.04 0.02 -0.04 -0.03 -0.01 -0.03 0.01 0.02 -0.06 -0.00 -0.03 -0.01 -0.02 -0.04 -0.05 -0.07 -0.05 -0.06 -0.10 -0.01 -0.08 -0.07 -0.07 -0.03 -0.09 -0.06 -0.02 0.01 -0.07 -0.00 -0.09 -0.06 -0.01 0.06 -0.06 0.05 -0.11 -0.07 0.27 -0.19 -0.05 -0.09 -0.28 -0.06 0.04 0.02 0.05 -0.01 -0.02 0.07 0.02 0.02 0.04 -0.04 -0.05 0.04 -0.06 -0.05 0.06 -0.03 -0.03 0.07 0.11 0.03 0.05 -0.14 -0.07 0.08 0.18 0.06 0.03 -0.26 -0.12 0.08 0.18 0.06 0.06 -0.08 -0.04 0.10 0.30 0.12 0.05 -0.16 -0.06 0.08 0.09 0.03 0.08 0.15 0.06 0.00 0.13 0.04 -0.06 0.02 -0.06 -0.12 -0.10 0.00 -0.06 0.01 -0.20 -0.03 0.07 -0.07 -0.01 0.04 0.03 -0.01 0.03 0.02 -0.02 -0.00 -0.01 0.00 0.08 0.05 -0.01 0.00 -0.00 -0.03 -0.06 -0.04 -0.04 -0.10 -0.07 -0.03 -0.05 -0.04 -0.04 -0.08 -0.06 0.00 0.08 0.06 -0.01 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.01 0.04 0.01 0.10 0.16 0.01 -0.05 -0.05 -0.00 0.04 0.11 -0.02 0.21 0.26 0.27 0.10 0.32 -0.32 -0.09 -0.12 -0.03 0.02 -0.02 -0.06 0.06 -0.00 -0.11 -0.01 -0.08 -0.03 0.02 -0.18 0.15 -0.06 -0.24 0.16 0.17 -0.13 0.21 -0.02 -0.24 0.21 -0.01 -0.01 0.01 -0.01 0.07 0.05 -0.01 -0.06 -0.03 -0.01 -0.07 -0.03 -0.00 -0.06 -0.02 -0.00 -0.04 -0.02 -0.00 -0.03 -0.01 -0.01 -0.07 -0.03 -0.01 -0.05 -0.02 0.00 0.03 0.01 0.00 0.03 0.02 0.01 0.05 0.02 0.00 0.06 0.03 0.01 0.07 0.04 0.01 0.13 0.06 -0.02 0.01 -0.00 -0.03 -0.03 -0.03 -0.04 -0.07 -0.01 -0.04 -0.03 -0.07 -0.02 -0.00 -0.02 -0.08 -0.03 -0.02 -0.07 -0.00 -0.01 -0.07 0.03 0.03 -0.10 -0.08 -0.08 -0.06 0.03 0.01 -0.03 0.12 0.08 -0.01 0.18 0.13 -0.03 0.11 0.07 -0.01 0.16 0.11 -0.10 -0.09 -0.06 -0.06 0.02 0.02 -0.06 0.01 0.05 -0.01 -0.00 0.01 -0.05 0.02 0.03 -0.00 0.02 0.02 -0.09 0.03 -0.01 -0.06 0.06 -0.08 0.00 0.08 -0.03 -0.02 0.09 -0.16 -0.13 0.03 -0.11 -0.03 -0.02 -0.02 0.04 -0.00 -0.03 -0.06 -0.09 -0.05 0.01 -0.20 0.03 0.08 -0.34 0.09 0.03 -0.10 0.15 -0.03 -0.24 -0.10 0.05 0.02 -0.02 0.14 -0.12 -0.06 0.05 0.15 0.03 0.06 0.18 0.04 0.07 0.13 0.03 0.08 0.10 0.01 0.06 0.08 0.03 0.09 0.16 0.02 0.05 0.13 0.05 0.09 -0.04 -0.03 0.07 -0.05 -0.01 0.11 -0.08 -0.06 0.06 -0.10 -0.01 0.08 -0.13 -0.05 0.09 -0.25 -0.08 -0.08 -0.02 0.01 -0.07 -0.00 0.03 -0.09 0.08 -0.00 -0.02 -0.00 0.10 -0.09 -0.07 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 0.03 -0.01 0.00 0.03 -0.06 0.01 0.01 -0.04 0.02 0.02 0.03 0.04 0.02 0.07 0.06 0.01 0.01 0.04 0.01 0.03 0.06 0.03 -0.06 -0.03 0.00 -0.05 0.02 -0.01 -0.05 -0.01 -0.00 -0.03 -0.06 0.01 -0.03 0.00 0.06 0.07 0.01 -0.02 -0.08 0.00 0.06 0.07 0.01 0.20 0.21 0.26 0.09 0.27 -0.24 -0.04 -0.13 0.01 -0.01 -0.04 0.02 -0.04 -0.04 -0.01 0.00 -0.00 0.06 -0.03 0.07 -0.02 -0.22 0.42 -0.18 0.13 -0.17 -0.30 -0.03 0.02 0.35 -0.02 0.02 -0.01 -0.03 0.00 -0.03 -0.02 0.09 0.03 -0.02 0.12 0.05 -0.02 0.07 0.03 -0.01 0.06 0.02 -0.02 0.04 0.02 -0.01 0.10 0.03 -0.02 0.06 0.02 -0.02 0.00 -0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.03 -0.05 -0.02 -0.02 -0.05 -0.02 -0.02 -0.10 -0.04 0.02 -0.03 -0.02 0.02 0.01 -0.02 0.01 0.06 -0.03 0.03 0.01 0.04 0.02 -0.02 -0.05 -0.02 0.01 -0.00 -0.02 0.02 -0.01 -0.01 0.01 0.00 -0.02 0.01 -0.03 -0.00 0.03 -0.00 -0.01 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 0.02 -0.01 0.01 0.02 -0.01 -0.03 0.01 -0.00 0.00 0.04 -0.00 -0.00 0.04 -0.00 -0.00 0.02 0.02 -0.01 0.03 0.00 -0.02 0.02 0.00 -0.01 0.03 -0.00 -0.03 0.00 -0.01 -0.05 -0.01 -0.04 -0.02 -0.03 0.02 -0.02 0.02 -0.01 0.02 0.01 0.04 0.05 0.00 0.12 0.00 -0.02 -0.01 0.04 -0.06 -0.05 -0.18 0.38 -0.25 0.38 -0.36 -0.38 -0.03 -0.23 0.45 -0.00 -0.02 -0.02 -0.00 -0.04 -0.03 -0.00 -0.05 -0.03 -0.00 -0.08 -0.05 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 -0.06 -0.03 0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 0.01 0.03 0.01 0.01 0.02 0.01 0.01 0.05 0.02 -0.01 0.01 0.02 -0.01 -0.01 0.02 0.00 -0.03 0.03 -0.01 -0.01 -0.00 -0.01 0.00 0.04 -0.05 -0.13 -0.11 -0.03 -0.07 -0.08 -0.03 -0.06 -0.06 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 0.04 0.01 -0.01 0.02 -0.00 -0.00 0.06 0.03 -0.06 -0.17 -0.14 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.02 -0.02 -0.01 0.00 -0.04 -0.01 -0.01 -0.00 -0.03 0.04 -0.06 -0.04 -0.01 -0.07 0.02 0.02 -0.00 0.02 0.01 0.10 0.08 0.02 -0.03 -0.01 0.02 -0.03 -0.01 0.01 -0.03 -0.01 0.02 0.03 0.01 0.01 -0.08 -0.04 0.02 0.08 0.04 0.02 -0.12 -0.06 0.01 0.03 0.01 0.01 -0.08 -0.05 0.01 0.08 0.03 0.01 -0.12 -0.07 0.01 -0.03 -0.03 0.01 -0.03 -0.03 -0.03 -0.04 -0.04 0.07 0.26 0.17 0.32 0.33 0.09 -0.13 0.29 0.32 0.09 0.39 0.29 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.02 0.01 -0.01 0.05 0.07 -0.01 0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.03 -0.29 -0.44 -0.22 -0.20 0.48 0.28 0.45 0.02 -0.01 -0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.00 -0.05 -0.02 -0.02 0.04 -0.14 0.05 -0.01 0.11 -0.07 -0.01 -0.03 -0.06 0.19 0.01 0.00 0.02 0.00 0.02 0.02 0.01 0.03 0.03 0.01 0.05 0.04 0.00 0.03 0.02 -0.01 0.02 0.02 0.00 0.02 0.01 -0.01 0.03 0.03 0.01 0.03 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 -0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 -0.02 -0.00 -0.01 -0.02 -0.01 -0.02 -0.04 0.01 -0.05 0.01 0.01 -0.03 0.05 0.00 -0.02 0.02 0.01 -0.09 0.02 0.01 0.01 0.09 -0.02 -0.01 0.03 -0.03 -0.00 0.02 -0.01 0.01 0.07 -0.02 0.03 0.10 0.02 -0.09 -0.02 0.01 0.02 0.11 -0.00 0.02 0.05 0.03 0.04 -0.04 0.00 0.03 0.04 0.09 0.12 0.03 -0.06 -0.04 0.01 -0.01 0.04 -0.03 0.03 -0.15 -0.30 -0.17 -0.05 0.23 0.12 0.35 -0.05 0.03 0.01 0.09 0.07 0.04 -0.06 0.01 -0.04 0.18 0.07 -0.03 -0.05 0.37 -0.16 0.03 -0.18 0.06 0.04 0.08 0.02 -0.40 -0.03 -0.01 -0.05 -0.09 -0.06 -0.13 -0.03 -0.06 -0.05 -0.04 -0.10 -0.07 -0.02 -0.04 -0.04 -0.01 -0.03 -0.03 -0.02 -0.04 -0.03 -0.01 -0.04 -0.05 -0.03 -0.06 -0.04 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.00 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.05 0.01 0.01 -0.01 -0.01 0.01 0.08 0.02 0.05 0.08 0.00 -0.06 0.08 0.04 0.03 0.12 0.02 -0.04 -0.01 0.02 -0.04 -0.02 0.02 -0.05 0.02 0.03 -0.05 -0.05 0.01 -0.04 -0.02 0.03 -0.05 0.04 0.04 -0.05 0.07 0.06 -0.05 0.02 0.04 -0.06 0.02 0.05 -0.03 -0.03 0.00 -0.02 0.01 0.02 0.07 0.03 -0.04 0.15 -0.03 -0.08 0.10 0.07 -0.03 0.04 -0.01 -0.03 0.17 0.12 -0.01 0.02 -0.13 0.04 -0.18 0.04 0.23 0.24 -0.19 -0.13 -0.10 -0.43 0.06 -0.02 0.02 0.00 0.01 0.03 -0.02 -0.04 -0.03 -0.00 0.03 -0.12 -0.02 0.07 -0.11 -0.02 0.09 -0.13 -0.02 -0.02 -0.20 -0.03 0.04 -0.03 0.04 -0.08 0.01 -0.03 0.05 -0.01 0.11 0.05 0.02 0.13 0.03 0.00 0.09 -0.05 -0.00 0.11 0.05 0.03 0.01 -0.05 -0.01 0.16 0.12 0.04 -0.01 -0.12 -0.00 0.04 -0.02 0.03 -0.07 -0.20 -0.02 0.06 -0.01 0.04 -0.14 -0.11 0.01 -0.05 -0.16 -0.00 -0.11 -0.04 0.03 -0.00 -0.09 0.03 -0.06 -0.16 0.06 -0.05 -0.07 0.03 -0.04 -0.07 0.01 -0.13 -0.02 -0.04 -0.06 -0.02 -0.06 -0.07 0.02 0.08 0.04 -0.03 -0.09 -0.10 0.00 0.02 -0.01 0.07 0.23 0.14 0.11 0.38 0.25 0.05 0.18 0.10 0.08 0.27 0.17 -0.05 -0.13 -0.12 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.01 -0.04 -0.03 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.04 -0.03 -0.00 -0.01 0.02 -0.02 0.04 -0.01 -0.05 -0.04 0.04 0.00 0.01 0.08 -0.02 -0.01 -0.02 -0.00 -0.03 -0.02 -0.01 -0.01 -0.01 0.01 -0.03 0.02 -0.00 -0.03 0.01 -0.00 -0.06 0.02 -0.00 -0.01 0.04 -0.02 0.02 -0.05 -0.00 -0.01 0.07 0.05 0.02 -0.11 -0.04 0.02 -0.11 -0.04 0.02 -0.10 -0.04 0.01 -0.12 -0.04 0.03 -0.04 -0.04 -0.00 -0.17 -0.05 0.04 -0.05 -0.04 -0.00 -0.03 -0.02 0.02 0.05 -0.01 -0.02 -0.04 -0.02 0.03 0.12 0.01 0.01 0.07 0.00 0.00 0.15 0.03 0.01 0.04 0.03 -0.01 -0.08 -0.03 -0.20 0.08 -0.05 0.23 -0.10 0.08 -0.07 -0.33 -0.17 -0.04 0.04 -0.09 -0.03 0.03 -0.13 -0.01 0.03 -0.06 -0.03 0.09 -0.11 -0.00 0.02 -0.14 0.01 -0.02 -0.11 0.04 -0.05 -0.11 0.01 -0.01 -0.15 0.02 -0.04 -0.18 -0.05 0.08 -0.06 -0.01 0.01 -0.07 -0.01 0.00 -0.01 0.04 -0.04 -0.03 -0.02 0.02 0.02 0.02 0.06 0.02 -0.06 -0.02 0.00 -0.02 0.03 -0.05 0.03 -0.01 -0.09 -0.05 0.03 -0.02 -0.02 0.10 -0.07 -0.02 -0.03 0.09 -0.00 -0.02 0.06 -0.04 -0.08 0.24 0.02 -0.03 -0.12 0.31 0.02 -0.11 -0.22 -0.07 -0.18 0.02 -0.00 -0.36 0.03 -0.01 0.04 0.02 0.03 0.05 0.04 0.03 0.07 0.03 0.07 0.10 0.03 0.03 0.07 -0.01 0.01 0.07 0.04 0.05 0.03 -0.01 0.01 0.10 0.07 0.07 0.04 -0.04 -0.01 0.03 0.00 0.02 -0.01 -0.08 -0.02 0.04 0.01 0.03 -0.04 -0.04 -0.01 -0.01 -0.06 -0.03 -0.05 -0.03 0.05 0.06 0.05 -0.15 0.07 0.09 -0.31 0.13 0.10 -0.17 -0.10 0.00 -0.13 0.21 -0.03 -0.06 -0.03 -0.03 -0.06 -0.03 -0.02 0.01 0.02 -0.03 -0.05 -0.02 -0.02 -0.03 0.00 -0.01 0.03 0.04 0.00 0.08 0.07 -0.01 0.01 0.02 -0.01 0.03 0.04 -0.04 -0.09 -0.04 -0.01 -0.02 -0.02 0.04 0.00 -0.11 -0.08 0.00 0.07 0.09 0.06 -0.14 0.07 0.12 -0.13 0.18 0.04 -0.07 0.07 -0.10 0.14 -0.14 -0.01 0.21 0.08 -0.14 0.17 0.15 -0.26 0.23 -0.02 -0.02 0.04 -0.01 -0.01 0.00 -0.03 -0.06 0.16 0.02 -0.06 -0.05 0.20 -0.02 -0.05 -0.09 -0.08 -0.09 0.00 -0.07 -0.18 -0.07 0.00 0.00 0.06 -0.01 0.09 -0.09 0.03 -0.09 -0.03 0.03 -0.13 -0.10 0.05 -0.10 -0.01 0.06 -0.13 -0.13 0.01 -0.01 0.01 0.09 -0.20 -0.22 0.00 0.02 0.09 0.02 -0.06 -0.04 -0.03 0.08 0.19 0.03 -0.08 -0.06 -0.07 0.17 0.07 -0.03 0.05 0.13 -0.05 0.10 -0.00 0.05 0.03 -0.05 0.01 -0.04 -0.13 -0.01 -0.02 -0.02 0.00 -0.07 -0.04 -0.01 -0.09 0.04 0.19 0.11 0.03 0.16 0.08 0.00 0.03 0.01 0.02 0.16 0.08 0.01 0.05 -0.00 0.01 0.04 0.01 0.01 0.00 -0.01 0.01 0.04 -0.00 0.01 -0.00 -0.04 0.05 0.25 0.16 -0.01 0.00 -0.05 -0.02 0.00 -0.08 0.00 -0.05 -0.03 -0.03 0.02 -0.08 -0.05 0.06 -0.07 -0.00 -0.01 -0.05 -0.01 0.01 0.04 -0.04 0.03 0.06 -0.06 0.03 0.06 0.05 -0.02 0.08 -0.00 -0.03 0.01 -0.00 -0.02 0.00 -0.01 -0.03 0.07 -0.02 0.02 -0.02 0.03 0.04 -0.02 -0.10 0.01 -0.04 0.00 0.05 -0.07 0.01 -0.04 -0.00 0.06 -0.05 0.03 0.01 -0.04 0.01 -0.00 -0.03 0.02 0.01 -0.05 0.01 -0.01 -0.03 0.03 0.01 -0.04 -0.00 -0.02 -0.04 0.05 0.03 -0.06 -0.01 -0.03 -0.01 0.02 -0.01 -0.02 -0.01 -0.05 0.01 0.04 -0.00 -0.01 -0.03 -0.03 0.00 0.01 -0.04 0.03 0.00 -0.04 -0.16 -0.10 0.02 0.09 0.06 0.01 0.52 -0.12 0.14 0.10 0.50 -0.04 -0.19 -0.10 0.09 0.05 -0.00 0.07 0.01 0.01 0.08 0.01 -0.03 0.10 -0.01 0.04 0.01 -0.03 -0.00 0.04 0.02 -0.01 0.02 0.04 -0.02 0.02 -0.01 -0.00 0.01 -0.02 -0.00 0.11 0.07 0.01 -0.03 -0.04 0.03 -0.05 -0.04 0.08 0.04 -0.07 -0.05 0.01 0.10 0.13 0.03 0.08 0.12 0.03 0.27 0.08 -0.11 -0.04 -0.10 -0.28 -0.04 -0.14 0.14 -0.26 -0.13 -0.28 -0.10 -0.17 -0.04 -0.03 -0.01 -0.06 -0.03 -0.03 -0.04 -0.02 -0.05 -0.05 -0.04 -0.00 -0.08 -0.05 -0.00 -0.00 -0.04 0.01 -0.05 -0.06 0.03 -0.04 -0.03 -0.01 -0.03 -0.01 0.02 -0.06 0.02 -0.04 -0.01 0.06 -0.04 -0.09 0.03 -0.07 -0.02 0.04 -0.09 -0.10 0.01 -0.01 -0.00 0.07 -0.15 -0.16 0.01 0.01 0.04 0.02 -0.04 -0.05 -0.02 0.04 0.10 0.03 -0.06 -0.06 -0.04 0.10 0.03 -0.01 0.02 0.07 -0.03 0.06 0.07 -0.05 -0.03 0.16 -0.07 0.06 0.19 0.05 0.01 0.28 -0.08 0.17 0.09 -0.22 0.08 0.01 0.07 0.02 -0.01 0.01 -0.02 0.00 0.04 -0.01 -0.00 0.01 -0.02 -0.02 -0.05 -0.06 0.00 0.02 -0.02 0.01 0.04 -0.00 -0.02 -0.03 -0.05 -0.03 -0.05 -0.07 0.02 0.11 0.04 -0.01 -0.03 -0.03 0.04 -0.03 0.06 -0.07 0.05 0.13 0.07 -0.04 0.05 0.12 -0.06 0.04 0.06 -0.03 0.03 0.07 -0.04 -0.01 0.09 -0.04 -0.01 0.09 -0.04 -0.02 0.05 -0.02 -0.02 -0.06 -0.00 -0.00 -0.08 -0.01 0.01 -0.07 -0.02 0.02 -0.03 -0.07 -0.03 0.02 -0.05 -0.03 -0.02 -0.08 -0.05 -0.06 -0.10 -0.06 0.01 0.05 -0.02 -0.10 0.05 -0.08 0.02 -0.01 -0.02 -0.00 -0.07 -0.04 0.05 0.01 0.00 0.05 0.02 0.01 0.06 0.02 -0.02 0.04 0.01 0.03 0.08 0.03 -0.02 0.03 0.01 -0.01 0.05 0.01 -0.04 0.02 0.00 -0.01 0.05 0.01 -0.05 0.04 -0.01 -0.04 0.03 -0.03 -0.06 -0.02 -0.02 -0.01 0.03 -0.00 0.04 -0.16 0.43 -0.10 0.33 -0.01 0.43 -0.09 -0.43 -0.18 -0.07 0.02 0.00 -0.05 0.02 -0.03 -0.06 0.02 0.01 -0.07 0.07 -0.04 0.00 0.02 -0.05 -0.02 -0.01 -0.03 0.00 -0.03 -0.01 -0.01 -0.01 -0.07 -0.01 -0.02 -0.08 -0.07 0.04 0.02 0.03 0.03 -0.01 0.05 0.01 0.04 0.11 -0.01 -0.05 0.03 -0.06 0.07 0.04 -0.10 0.06 -0.01 -0.09 0.05 0.06 -0.00 -0.06 0.18 -0.04 -0.08 0.05 0.03 -0.08 0.02 0.08 -0.10 0.05 0.03 0.00 0.07 0.03 0.03 0.06 0.03 -0.01 0.05 0.04 0.01 0.03 0.04 0.01 0.06 0.05 0.02 0.06 0.05 0.02 -0.03 -0.04 0.03 -0.00 -0.03 0.05 -0.05 -0.01 -0.03 0.02 0.01 -0.06 -0.10 0.04 -0.06 -0.03 0.07 -0.07 -0.12 0.02 -0.00 -0.01 0.11 -0.13 -0.18 0.02 0.02 0.03 0.02 -0.03 -0.06 -0.03 0.05 0.09 0.04 -0.05 -0.08 -0.06 0.10 0.01 -0.03 0.02 0.05 -0.07 0.05 -0.07 0.04 0.04 -0.10 0.04 0.01 -0.33 0.40 -0.09 0.15 0.04 0.31 -0.17 -0.32 -0.25 -0.01 -0.10 -0.01 -0.00 -0.07 -0.02 0.02 -0.05 0.04 -0.00 -0.05 -0.02 0.01 -0.03 -0.01 0.02 -0.10 0.01 0.02 -0.09 0.02 0.02 -0.10 -0.02 0.04 -0.11 -0.05 -0.04 -0.11 -0.01 0.02 -0.00 -0.02 -0.03 0.01 -0.03 -0.04 -0.00 -0.00 -0.05 0.05 -0.01 -0.08 0.09 -0.00 -0.04 0.08 -0.01 -0.07 0.02 -0.01 -0.13 0.03 -0.02 -0.04 -0.02 -0.01 -0.09 0.00 -0.02 0.04 -0.02 -0.00 0.04 -0.02 0.00 0.04 -0.00 0.02 0.02 0.03 0.01 0.02 0.03 0.01 -0.01 0.03 0.00 0.04 0.05 0.01 0.01 -0.00 -0.01 0.02 0.02 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.02 0.03 -0.00 0.03 0.01 0.00 0.04 0.04 0.01 0.01 0.00 0.00 0.07 0.06 0.01 0.01 -0.01 0.00 0.02 0.02 -0.00 -0.02 -0.04 0.00 0.03 0.02 0.00 -0.04 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 0.06 0.07 0.06 -0.04 0.05 -0.06 -0.38 0.45 -0.14 0.25 0.04 0.26 -0.09 -0.35 -0.41 0.05 -0.05 -0.06 0.04 -0.06 0.01 0.05 0.00 -0.05 0.08 -0.09 0.04 -0.03 -0.03 0.05 -0.02 -0.02 -0.04 -0.05 0.02 -0.06 -0.05 -0.05 0.01 -0.07 -0.06 0.01 0.09 -0.07 -0.09 -0.02 0.04 0.09 0.02 0.06 -0.01 0.03 0.08 -0.06 -0.01 -0.02 -0.05 -0.02 -0.05 -0.05 -0.03 -0.08 -0.04 0.01 0.03 0.05 0.07 0.04 0.08 -0.08 0.11 0.06 0.09 0.03 0.09 -0.08 0.11 0.02 -0.09 0.12 -0.01 -0.11 0.07 -0.03 0.02 -0.12 -0.01 0.09 -0.13 -0.00 0.17 -0.11 0.00 -0.08 -0.27 -0.02 -0.01 0.06 0.02 0.09 -0.03 0.01 -0.01 0.06 0.04 -0.02 0.08 0.05 -0.03 -0.03 0.01 -0.05 -0.06 0.00 -0.04 -0.07 0.01 -0.05 -0.09 -0.01 -0.05 -0.09 -0.00 -0.05 -0.01 0.03 -0.04 -0.03 0.03 -0.04 -0.01 0.03 -0.04 -0.02 0.02 -0.04 0.04 0.06 -0.04 0.10 0.08 0.06 0.05 0.01 0.15 -0.07 0.05 0.03 0.18 -0.03 0.44 -0.09 0.25 0.02 -0.41 -0.04 -0.04 -0.01 -0.01 -0.03 0.02 -0.03 -0.04 -0.00 0.01 -0.06 0.01 -0.08 0.01 -0.01 -0.06 0.01 0.02 0.01 0.04 0.02 0.04 0.02 0.01 -0.04 0.03 0.01 -0.05 -0.06 -0.01 -0.00 0.02 -0.04 -0.05 0.01 -0.05 0.03 -0.05 0.06 -0.04 0.05 -0.01 0.08 0.08 0.01 0.07 0.07 0.06 0.06 0.04 -0.05 -0.05 0.01 -0.07 -0.09 0.14 -0.13 -0.07 -0.05 -0.03 -0.10 0.02 -0.07 -0.02 0.03 -0.08 0.01 0.04 -0.05 0.01 -0.03 0.04 -0.00 -0.07 0.05 -0.01 -0.11 0.04 -0.01 0.02 0.12 0.01 -0.01 0.17 -0.00 0.11 0.00 -0.07 -0.01 0.23 0.10 -0.05 0.34 0.20 -0.02 -0.06 0.01 -0.06 -0.19 -0.03 -0.03 -0.19 -0.02 -0.07 -0.27 -0.03 -0.05 -0.28 -0.06 -0.06 -0.04 0.03 -0.04 -0.05 0.03 -0.06 -0.03 0.04 -0.04 -0.05 0.00 -0.05 0.14 0.11 -0.04 0.35 0.20 -0.04 -0.01 0.01 -0.08 0.05 -0.01 -0.08 0.05 -0.01 -0.13 0.05 0.00 -0.05 0.09 -0.04 -0.01 -0.01 -0.09 -0.01 -0.01 0.04 -0.07 0.06 -0.11 0.02 -0.02 0.07 -0.02 0.04 0.09 -0.11 0.04 -0.12 -0.15 0.03 -0.16 -0.12 0.03 0.00 -0.22 0.02 0.04 0.08 -0.04 -0.15 -0.02 -0.03 0.13 -0.04 -0.02 0.04 -0.03 -0.01 -0.01 0.01 0.00 -0.04 0.07 -0.01 -0.06 0.03 0.04 -0.04 -0.02 -0.01 0.09 -0.12 0.04 0.12 -0.05 -0.01 0.11 0.05 -0.08 0.14 0.08 -0.08 0.01 0.15 -0.07 -0.02 0.10 -0.05 -0.05 -0.04 0.12 0.04 -0.19 0.09 0.04 -0.13 0.14 0.06 0.06 0.27 0.11 -0.00 0.01 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.02 -0.00 0.01 0.01 -0.00 0.02 0.02 0.01 0.01 0.00 -0.01 0.03 0.03 0.01 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.02 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.09 0.09 -0.00 0.07 -0.10 0.12 0.07 0.03 0.07 0.34 -0.12 0.21 -0.08 -0.37 0.18 -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 -0.01 -0.01 0.01 0.03 0.01 0.02 0.05 0.03 0.01 0.02 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.06 0.09 -0.07 0.04 -0.02 0.05 0.05 0.00 0.06 0.06 0.02 0.05 0.06 -0.04 -0.05 0.07 -0.06 -0.08 0.13 -0.09 -0.07 -0.02 -0.01 -0.09 -0.00 -0.02 -0.00 -0.02 -0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.18 0.17 0.07 -0.05 -0.02 -0.27 -0.17 -0.11 -0.52 -0.26 -0.01 -0.03 0.04 -0.07 0.09 0.13 -0.02 0.08 0.13 -0.08 0.12 0.19 -0.04 0.14 0.17 -0.11 -0.01 0.09 -0.06 0.02 0.09 -0.10 -0.01 0.08 -0.05 0.06 0.07 -0.12 -0.15 0.04 -0.14 -0.30 -0.04 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 -0.05 0.01 -0.05 -0.01 -0.04 -0.00 0.04 0.03 -0.01 0.01 0.02 -0.00 0.02 -0.05 0.02 -0.03 0.04 -0.03 0.05 -0.07 0.03 0.02 -0.07 0.05 -0.03 0.02 0.08 -0.04 0.04 0.07 0.01 -0.04 0.11 0.02 -0.05 -0.06 0.03 0.05 0.01 -0.00 -0.01 -0.06 -0.04 0.15 0.01 -0.03 -0.03 -0.02 -0.01 0.01 0.28 -0.15 -0.07 -0.11 0.09 -0.08 -0.19 0.09 0.22 -0.36 0.20 0.33 -0.31 0.14 0.28 -0.00 -0.07 0.36 0.00 0.02 0.00 -0.05 0.01 0.00 0.01 0.04 -0.00 0.05 -0.01 -0.00 0.07 -0.02 0.00 0.09 -0.01 0.00 0.02 -0.06 -0.01 0.00 0.00 -0.04 0.01 0.02 -0.02 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.02 -0.03 0.03 -0.05 0.03 -0.03 -0.09 0.03 -0.02 -0.12 0.04 -0.03 0.00 0.09 -0.10 -0.01 0.02 -0.00 -0.01 -0.01 0.03 -0.06 0.05 -0.03 -0.01 -0.01 0.03 0.01 -0.03 0.02 -0.03 0.06 -0.03 -0.03 0.06 -0.03 -0.04 0.01 -0.01 -0.10 -0.01 0.00 0.06 0.02 -0.03 0.05 -0.06 0.03 -0.04 -0.08 -0.01 -0.10 -0.12 -0.02 -0.02 -0.03 0.01 -0.02 0.03 0.02 0.04 0.02 0.02 0.03 -0.02 -0.03 0.02 -0.03 -0.05 0.08 -0.06 -0.05 -0.02 -0.02 -0.06 0.05 0.06 0.02 -0.16 0.03 -0.02 0.12 0.20 0.03 0.33 -0.02 0.03 0.48 -0.04 0.06 0.55 -0.02 0.04 0.18 -0.26 -0.01 -0.01 -0.03 -0.06 0.00 0.02 -0.01 -0.01 0.04 0.00 -0.03 0.11 0.06 0.02 -0.00 0.01 0.01 -0.02 0.01 0.03 -0.01 0.00 0.00 -0.03 0.03 0.04 -0.02 -0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.00 -0.03 0.00 0.01 0.00 -0.01 0.03 -0.00 -0.08 0.01 -0.02 -0.04 -0.02 0.04 0.01 -0.02 0.03 -0.01 -0.02 0.04 -0.06 -0.03 0.10 0.01 0.01 0.02 -0.02 -0.09 0.01 0.01 0.08 0.04 0.00 -0.12 0.03 -0.07 -0.14 -0.04 -0.01 0.13 0.09 -0.02 0.20 0.11 -0.09 -0.13 -0.03 -0.15 -0.25 -0.10 0.04 -0.01 -0.01 -0.01 0.02 -0.03 0.05 0.04 -0.02 0.14 -0.17 0.22 -0.02 0.05 -0.05 -0.11 0.02 -0.03 -0.08 -0.03 -0.05 -0.07 0.05 0.01 -0.04 0.05 0.03 -0.14 0.11 0.02 -0.00 0.04 0.04 0.02 0.05 -0.00 0.14 0.06 0.03 0.01 0.00 0.01 0.00 0.03 0.01 -0.01 0.04 0.00 -0.03 0.03 0.00 0.01 0.05 0.00 0.13 -0.08 -0.20 0.06 0.18 -0.19 0.10 0.07 -0.02 0.11 0.22 0.06 -0.06 0.05 -0.05 -0.12 -0.02 -0.06 -0.12 -0.01 0.06 -0.12 -0.07 -0.08 -0.23 -0.02 0.09 -0.06 0.02 0.03 -0.09 -0.10 0.10 0.04 0.04 0.01 -0.10 -0.16 0.09 -0.08 -0.02 0.13 -0.05 -0.01 0.18 -0.00 -0.04 -0.06 0.05 -0.02 -0.00 0.14 -0.06 -0.01 0.02 -0.02 -0.03 0.04 0.03 0.09 -0.04 -0.08 -0.08 0.04 0.20 0.06 -0.02 -0.15 -0.08 0.02 0.27 0.07 0.09 0.27 0.12 -0.01 -0.20 -0.12 -0.01 -0.29 -0.17 0.11 0.21 0.10 0.21 0.37 0.20 -0.09 -0.11 -0.08 -0.01 0.02 -0.00 -0.03 -0.01 0.01 0.03 -0.14 0.07 0.02 -0.00 -0.01 -0.01 -0.01 -0.00 0.04 -0.04 0.01 0.06 -0.03 -0.02 0.10 -0.04 -0.03 0.07 -0.02 -0.03 0.04 -0.01 -0.04 -0.04 -0.02 -0.01 -0.12 -0.03 -0.02 -0.06 -0.02 -0.00 -0.06 -0.04 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 -0.02 -0.06 -0.05 -0.02 0.04 -0.03 -0.09 0.02 0.06 -0.08 0.03 0.03 -0.01 0.02 0.11 0.04 -0.01 0.00 -0.02 -0.04 0.01 -0.01 -0.03 -0.02 0.02 -0.04 0.04 0.02 -0.07 -0.04 0.02 -0.03 -0.02 0.00 -0.03 -0.01 0.04 0.00 -0.02 -0.01 -0.02 0.01 0.05 -0.03 -0.01 0.04 -0.02 -0.00 0.06 0.05 0.10 0.09 -0.01 0.02 -0.00 -0.16 0.10 0.00 0.09 0.02 0.03 -0.02 -0.10 -0.13 -0.01 0.02 0.02 -0.02 0.01 -0.06 0.05 -0.03 0.04 -0.02 0.01 -0.05 -0.04 0.03 -0.03 0.01 -0.04 0.05 0.00 -0.05 0.04 0.01 -0.01 0.00 0.07 0.00 -0.02 -0.09 0.04 0.06 -0.05 0.07 0.02 -0.10 -0.02 0.03 -0.20 -0.20 -0.10 0.02 -0.05 0.04 0.12 -0.04 0.02 0.09 -0.02 0.06 0.11 -0.06 -0.02 0.13 -0.09 -0.04 0.17 -0.10 -0.04 0.03 -0.04 -0.06 -0.04 0.24 0.05 0.38 0.33 0.10 -0.17 0.06 -0.00 -0.15 0.01 -0.01 -0.14 0.01 -0.01 -0.15 0.02 0.01 -0.17 -0.01 -0.03 -0.09 -0.13 -0.14 0.00 0.00 0.04 -0.07 0.07 -0.02 -0.14 0.23 0.11 0.05 -0.01 0.03 0.04 -0.07 0.02 0.07 0.03 0.02 0.02 -0.13 0.03 0.11 0.07 0.03 0.00 0.03 0.03 0.04 -0.04 -0.06 -0.03 0.08 0.06 0.04 -0.08 -0.11 0.01 0.02 -0.03 -0.01 0.04 -0.04 0.07 -0.02 -0.00 0.06 0.01 -0.04 0.04 0.01 -0.03 0.03 0.01 -0.03 0.07 0.02 -0.06 -0.00 -0.01 -0.02 0.01 0.02 0.01 0.00 0.00 -0.00 0.01 0.03 0.01 0.01 0.02 0.01 0.01 0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.04 -0.03 0.00 -0.00 0.01 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 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.04 -0.03 -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 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.02 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.19 -0.08 0.01 0.19 0.08 -0.03 -0.41 -0.18 0.03 0.42 0.18 0.02 0.19 0.08 -0.02 -0.19 -0.08 0.03 0.41 0.17 -0.03 -0.41 -0.17 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.16 -0.12 0.06 0.20 0.13 0.01 0.03 0.03 0.09 0.34 0.23 0.03 0.07 0.04 0.05 0.15 0.09 0.06 0.15 0.10 -0.04 -0.15 -0.13 -0.14 -0.46 -0.34 -0.10 -0.39 -0.28 0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 0.01 -0.01 -0.01 -0.02 0.01 -0.02 -0.01 -0.01 -0.03 -0.04 -0.02 0.01 -0.00 0.00 0.01 0.02 0.01 0.01 -0.01 -0.01 0.01 0.01 0.02 0.02 -0.03 -0.02 0.00 -0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.04 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.02 -0.03 0.01 -0.04 0.00 -0.03 0.01 0.04 -0.01 0.14 0.06 -0.07 0.15 -0.06 -0.08 0.06 0.08 -0.06 0.19 -0.08 -0.05 0.10 -0.02 -0.02 0.11 0.06 -0.13 0.06 0.05 -0.17 0.06 -0.00 -0.09 -0.01 -0.03 -0.08 0.26 0.06 -0.12 0.02 -0.05 0.26 -0.01 -0.02 0.05 -0.00 -0.01 0.01 -0.02 -0.01 -0.05 -0.08 0.06 -0.03 0.02 0.00 -0.03 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.03 -0.02 0.01 -0.02 0.01 0.11 0.01 0.05 -0.04 -0.06 -0.00 -0.06 -0.08 -0.03 -0.01 -0.12 -0.05 -0.00 -0.05 -0.01 0.02 -0.07 -0.02 0.02 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 -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 -0.01 0.01 -0.00 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.03 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 -0.07 -0.12 0.16 -0.26 0.01 0.09 -0.39 0.03 0.11 -0.44 0.03 0.11 -0.12 0.14 -0.12 -0.10 0.03 0.04 -0.08 0.04 -0.19 0.04 0.03 0.16 -0.15 -0.04 -0.31 -0.04 0.15 -0.06 -0.04 -0.04 0.12 -0.01 -0.25 0.04 -0.03 -0.00 -0.12 0.04 -0.14 -0.28 -0.36 -0.08 0.04 -0.09 -0.01 0.26 -0.09 -0.00 0.12 -0.03 -0.01 -0.02 -0.01 0.00 -0.05 -0.05 0.03 -0.04 0.06 -0.03 -0.02 0.08 -0.05 -0.01 0.08 -0.05 -0.02 0.09 -0.05 -0.01 0.08 -0.04 -0.01 0.00 -0.05 0.11 -0.02 -0.04 -0.05 0.04 0.01 -0.05 0.04 0.02 0.01 0.00 -0.01 0.02 0.08 0.03 0.03 0.04 0.01 0.04 0.10 0.05 0.14 -0.00 0.01 -0.04 0.09 -0.03 0.04 0.16 -0.01 0.01 -0.02 -0.07 -0.06 -0.04 0.02 -0.03 -0.03 0.00 -0.02 -0.03 0.10 -0.01 -0.06 0.08 0.03 0.00 0.04 0.01 -0.00 0.03 0.04 0.05 0.13 0.04 -0.00 0.12 0.10 -0.01 -0.06 0.00 -0.00 -0.09 -0.00 0.08 -0.04 -0.04 0.12 0.01 -0.07 0.14 0.01 -0.07 0.10 0.01 -0.04 0.11 0.01 -0.05 -0.03 0.02 0.02 -0.03 -0.01 -0.08 0.02 0.02 0.06 -0.05 0.01 -0.09 -0.01 0.06 -0.01 -0.01 -0.02 0.03 -0.01 -0.12 -0.01 -0.01 0.00 -0.04 0.01 -0.05 -0.10 -0.12 0.00 0.03 -0.03 0.02 0.12 -0.01 0.04 0.02 0.05 0.04 0.03 0.01 0.02 -0.01 -0.01 -0.00 -0.01 0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.03 -0.01 -0.00 0.02 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.05 0.05 -0.05 -0.05 -0.04 0.04 -0.02 -0.03 0.02 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.01 0.03 0.03 0.02 -0.12 -0.16 -0.22 -0.00 0.01 0.05 -0.11 0.02 -0.08 -0.19 -0.05 -0.07 0.04 0.23 0.14 0.04 -0.01 0.04 0.04 -0.00 0.02 0.01 -0.27 -0.05 0.06 -0.27 -0.10 -0.02 -0.11 -0.04 0.00 -0.10 -0.07 -0.09 -0.40 -0.15 -0.01 -0.37 -0.22 0.01 0.16 0.04 0.00 0.23 0.06 0.03 -0.02 -0.01 0.04 0.00 -0.02 0.05 0.01 -0.03 0.03 0.00 -0.01 0.04 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.03 -0.00 0.01 -0.01 0.02 0.01 0.03 0.01 0.01 0.03 0.00 -0.00 -0.01 -0.01 -0.02 -0.03 -0.00 -0.01 0.02 -0.03 -0.03 0.01 0.02 -0.03 -0.03 0.01 -0.01 -0.06 -0.00 -0.02 -0.02 -0.10 0.02 -0.06 -0.01 -0.01 0.01 0.02 -0.00 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.03 -0.03 0.02 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.23 -0.08 0.18 -0.02 0.01 -0.02 0.20 -0.13 0.04 0.34 -0.31 -0.15 -0.01 0.22 0.03 -0.08 0.05 -0.05 -0.05 0.03 -0.02 -0.09 -0.17 -0.17 -0.14 -0.19 -0.10 -0.01 -0.09 -0.04 -0.01 -0.11 0.01 0.06 -0.34 -0.18 -0.04 -0.38 -0.06 0.00 0.10 0.11 0.01 0.14 0.13 -0.01 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.02 0.03 -0.01 -0.02 -0.11 -0.02 0.05 0.18 0.09 -0.09 -0.51 -0.29 0.05 0.13 0.14 -0.00 -0.02 -0.04 -0.13 -0.35 -0.31 -0.01 -0.04 0.03 -0.11 -0.26 -0.12 0.01 -0.27 -0.24 0.02 0.04 -0.10 0.01 0.04 -0.05 -0.01 -0.00 -0.01 0.01 0.02 0.03 0.04 -0.03 0.01 -0.01 -0.00 0.03 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.02 -0.01 0.01 0.01 -0.06 -0.04 -0.02 0.01 -0.01 -0.02 0.02 -0.02 -0.01 -0.00 -0.01 0.00 -0.01 -0.05 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.05 -0.02 0.00 0.01 0.00 0.00 0.02 0.01 0.01 0.13 0.07 -0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.04 0.02 -0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 0.06 0.03 -0.00 -0.02 -0.01 -0.00 -0.03 -0.01 -0.02 -0.06 -0.02 -0.02 -0.00 0.01 -0.00 0.02 -0.01 -0.06 0.00 0.05 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.03 -0.03 0.00 0.00 0.05 0.04 -0.10 -0.28 -0.20 0.02 0.02 0.02 0.01 -0.02 -0.02 -0.01 -0.12 -0.09 0.02 0.00 0.01 -0.00 -0.04 -0.02 -0.02 -0.13 -0.09 0.02 -0.02 -0.05 -0.03 -0.07 0.07 0.06 -0.11 0.02 -0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 -0.01 0.03 -0.03 0.03 0.03 0.02 -0.02 0.02 0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.02 -0.03 -0.02 -0.11 0.41 0.15 0.02 -0.00 -0.03 -0.10 -0.11 -0.10 -0.18 -0.52 -0.28 0.01 0.08 0.07 0.04 -0.00 0.03 0.02 0.03 0.03 0.03 -0.15 -0.03 0.05 -0.06 -0.02 0.00 -0.04 -0.02 -0.01 -0.04 -0.05 -0.06 -0.19 -0.07 -0.02 -0.17 -0.11 0.01 0.08 -0.01 0.02 0.07 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.03 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.02 0.02 0.13 -0.21 -0.04 0.06 -0.03 0.18 -0.05 -0.09 0.12 -0.03 0.12 -0.21 -0.00 0.02 -0.07 0.02 -0.01 -0.29 0.25 -0.12 -0.14 -0.03 0.12 -0.10 0.02 0.14 -0.02 0.19 -0.15 -0.15 0.05 -0.09 -0.05 0.05 0.00 0.01 -0.01 -0.00 0.02 0.06 0.01 0.03 -0.04 -0.01 0.00 -0.03 0.03 0.03 -0.02 -0.00 0.08 -0.04 -0.01 0.04 -0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.04 -0.07 0.02 -0.05 0.01 0.06 0.02 0.03 0.10 0.05 0.02 0.13 0.05 0.02 0.11 0.04 0.01 0.08 0.02 0.00 -0.01 0.05 0.02 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 -0.02 -0.07 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.18 -0.16 0.20 -0.02 0.01 0.00 -0.26 0.04 0.04 -0.26 0.03 0.03 0.17 0.16 -0.31 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.01 0.03 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.02 -0.01 0.03 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -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 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.08 -0.01 0.09 0.07 -0.08 -0.05 -0.16 0.30 -0.07 -0.15 0.32 -0.24 -0.05 0.19 0.08 -0.04 0.10 -0.21 0.09 -0.15 0.16 0.08 -0.20 -0.01 0.08 -0.22 0.17 -0.06 0.09 -0.13 0.06 -0.12 -0.05 -0.09 0.15 -0.21 -0.09 0.18 0.24 0.08 -0.20 0.24 0.07 -0.19 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 0.01 -0.03 -0.05 -0.01 0.10 0.01 0.04 -0.02 -0.07 -0.15 0.01 0.01 -0.04 0.03 0.07 0.00 -0.05 0.04 0.01 -0.08 0.06 -0.06 0.05 0.02 -0.05 0.07 0.05 -0.08 -0.13 0.02 0.02 -0.20 -0.29 -0.13 0.60 0.07 0.10 -0.01 -0.11 -0.15 -0.12 -0.12 0.13 -0.08 0.10 0.01 -0.12 0.14 -0.08 -0.00 0.04 -0.05 0.00 0.14 -0.10 0.02 0.18 -0.13 0.03 0.02 0.05 -0.21 0.01 0.01 0.08 -0.02 0.00 0.06 0.00 -0.00 -0.00 0.07 0.03 -0.01 -0.03 -0.02 -0.03 -0.01 -0.02 -0.04 0.03 -0.13 -0.09 -0.02 -0.00 0.02 0.03 0.03 0.01 0.04 0.17 0.09 0.03 -0.00 -0.01 0.02 0.01 -0.02 0.01 -0.02 0.04 0.02 0.02 0.02 0.00 -0.02 0.04 -0.01 0.02 -0.05 -0.04 -0.00 0.02 -0.00 0.06 -0.04 -0.02 0.03 -0.01 -0.03 -0.01 0.01 0.01 -0.00 0.05 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.03 -0.01 -0.00 -0.01 0.00 0.01 -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 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.05 0.03 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 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 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 0.03 -0.05 -0.01 -0.01 0.02 -0.04 0.03 -0.05 -0.03 0.03 -0.06 -0.09 0.04 -0.09 -0.31 -0.00 0.04 0.03 0.12 -0.27 -0.26 0.06 -0.11 -0.12 0.12 -0.22 -0.01 -0.14 0.33 0.36 -0.02 -0.03 0.14 -0.12 0.29 0.32 -0.07 0.10 0.08 -0.04 0.09 -0.24 0.10 -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 -0.00 0.00 0.25 -0.19 0.15 0.33 -0.01 -0.15 -0.00 -0.04 0.09 0.36 0.09 -0.07 0.01 0.06 -0.06 -0.30 -0.01 0.13 -0.25 -0.16 0.12 -0.21 0.20 -0.14 -0.19 0.16 -0.19 0.15 -0.20 0.19 -0.03 0.01 -0.11 -0.04 -0.00 0.05 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.02 -0.01 0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.02 -0.15 0.01 -0.01 0.05 -0.01 0.01 0.04 0.02 0.01 0.00 0.06 0.03 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -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 0.01 0.00 0.00 0.02 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 -0.02 0.03 -0.05 -0.02 0.06 -0.07 -0.01 0.05 -0.07 -0.02 0.06 -0.03 -0.02 0.03 0.05 0.03 0.07 0.00 -0.14 -0.07 -0.05 -0.13 -0.10 0.06 0.08 0.10 0.05 0.09 0.09 0.08 0.07 0.04 0.18 0.39 0.29 0.02 -0.14 -0.05 0.03 -0.11 -0.03 0.18 0.38 0.30 -0.01 0.14 0.01 -0.06 0.15 0.13 -0.05 -0.06 -0.04 0.10 0.28 -0.00 -0.01 -0.08 -0.05 -0.02 -0.07 0.04 0.05 -0.03 0.01 0.16 -0.06 -0.01 0.04 0.01 -0.03 0.01 0.05 -0.04 0.05 0.03 -0.09 -0.09 -0.03 0.02 0.04 -0.09 0.01 -0.01 -0.01 -0.00 -0.07 0.01 -0.02 -0.12 -0.02 -0.02 0.06 0.10 0.01 -0.01 0.02 0.04 0.01 -0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.04 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.04 0.05 -0.03 -0.03 -0.00 0.01 0.00 -0.03 0.02 0.03 -0.01 -0.02 -0.06 -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 0.01 0.03 0.02 -0.00 -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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.08 -0.04 0.00 0.06 0.02 0.01 0.06 0.03 0.03 0.43 0.18 0.03 0.47 0.21 -0.01 -0.12 -0.05 -0.01 -0.13 -0.05 0.02 0.15 0.06 0.01 0.16 0.06 0.00 0.06 0.03 0.04 0.58 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 0.00 0.00 0.01 -0.08 -0.03 0.06 0.12 0.11 0.03 0.18 0.12 0.04 -0.04 -0.00 -0.06 -0.19 -0.15 0.02 -0.11 -0.06 -0.00 -0.36 -0.20 0.08 0.08 0.07 0.15 0.18 0.12 -0.04 -0.46 -0.32 -0.05 0.01 0.01 0.03 0.06 0.14 -0.05 -0.02 -0.03 0.20 0.34 0.01 -0.07 -0.08 -0.01 -0.04 -0.08 -0.02 0.00 -0.01 0.00 0.09 -0.02 0.01 -0.06 0.07 -0.01 0.05 0.03 0.01 -0.02 -0.02 0.02 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.03 0.02 0.01 0.02 0.01 0.01 0.02 0.01 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 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.03 0.01 -0.00 0.04 0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.02 0.02 -0.00 0.03 0.02 0.00 -0.00 -0.00 0.01 0.05 0.02 -0.04 0.00 -0.04 -0.02 -0.00 0.01 0.04 0.01 -0.01 0.00 -0.00 0.03 -0.05 -0.02 0.06 -0.04 -0.03 -0.05 -0.03 -0.06 -0.06 0.02 0.06 0.03 0.12 0.61 0.44 0.01 -0.01 0.02 0.00 0.02 0.02 -0.10 -0.34 -0.25 0.01 0.04 0.05 -0.07 -0.15 -0.08 0.01 0.28 0.18 0.02 -0.01 0.02 0.04 -0.01 0.02 -0.01 -0.01 -0.01 0.03 -0.01 0.01 -0.02 0.01 0.03 -0.00 0.00 -0.03 -0.01 0.01 -0.00 -0.04 0.03 0.01 -0.04 0.02 0.01 0.03 -0.02 0.03 0.01 0.02 -0.07 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.08 -0.06 0.00 0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.07 0.04 0.01 0.10 0.04 -0.00 -0.02 -0.01 0.01 0.08 0.03 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 0.05 -0.06 -0.03 0.05 -0.06 -0.04 0.02 0.09 0.04 0.23 0.39 0.38 -0.04 -0.02 -0.02 0.05 -0.05 0.02 0.02 -0.22 -0.09 0.07 -0.03 0.09 0.12 -0.09 0.01 0.14 0.12 0.08 -0.09 0.07 -0.11 -0.18 0.07 -0.05 0.04 0.01 0.02 -0.17 -0.00 -0.04 0.09 -0.02 -0.12 0.01 0.01 0.16 0.06 -0.03 0.02 0.18 -0.11 -0.07 0.21 -0.10 -0.07 -0.17 0.08 -0.13 -0.04 -0.07 0.19 0.03 -0.02 -0.06 -0.01 0.04 -0.04 0.03 0.02 0.00 0.03 -0.01 0.02 0.10 0.04 0.03 -0.01 -0.04 0.01 -0.01 0.03 0.03 0.01 -0.00 -0.02 0.00 -0.02 -0.00 0.01 0.09 0.05 -0.00 -0.03 -0.02 -0.00 0.02 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.12 -0.06 -0.00 -0.11 -0.05 -0.00 0.03 0.02 -0.01 -0.12 -0.05 -0.07 0.04 -0.07 -0.05 -0.01 0.03 0.03 -0.02 0.01 0.02 -0.01 0.02 -0.11 -0.05 0.11 0.02 0.01 0.02 0.01 -0.01 -0.00 -0.01 -0.04 -0.03 -0.01 -0.12 -0.07 0.00 0.03 0.02 0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 -0.01 -0.07 -0.05 0.03 -0.00 0.01 -0.02 -0.02 -0.07 -0.02 -0.02 0.01 0.01 0.01 0.00 0.01 0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -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 -0.03 -0.05 0.10 0.04 -0.01 -0.03 -0.02 0.05 -0.02 0.01 0.01 0.00 0.04 -0.01 0.01 0.07 0.02 0.01 -0.04 -0.06 -0.01 0.01 -0.01 -0.02 -0.00 0.00 0.01 0.01 0.02 0.00 -0.00 -0.33 -0.19 0.01 0.16 0.07 -0.00 -0.08 -0.03 -0.01 -0.08 -0.04 0.00 -0.00 -0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.03 0.44 0.20 0.02 0.46 0.20 -0.01 -0.12 -0.05 0.04 0.44 0.19 -0.01 0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.02 -0.05 -0.04 -0.02 -0.09 -0.06 -0.00 0.02 0.02 0.03 0.08 0.07 -0.00 0.08 0.05 -0.08 -0.20 -0.16 -0.01 0.02 0.01 -0.13 -0.27 -0.18 0.05 0.19 0.14 -0.00 -0.08 -0.18 0.06 -0.09 0.09 -0.01 0.03 -0.01 0.15 0.09 0.03 -0.07 -0.01 0.07 -0.01 -0.03 -0.11 -0.02 0.01 -0.01 -0.08 0.06 0.05 -0.14 0.07 0.04 0.13 -0.05 0.08 -0.09 -0.11 0.22 0.10 -0.04 -0.07 -0.07 0.13 -0.03 0.00 0.02 -0.00 0.09 -0.02 0.02 0.17 0.04 0.03 -0.12 -0.16 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.17 0.10 -0.01 -0.11 -0.05 0.00 0.06 0.02 0.00 0.05 0.02 0.00 0.01 -0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 -0.28 -0.12 -0.02 -0.28 -0.11 0.01 0.07 0.03 -0.02 -0.27 -0.11 0.01 0.01 0.02 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.01 -0.02 0.00 -0.03 -0.01 0.05 0.01 0.02 0.01 -0.04 0.04 0.06 0.01 -0.07 -0.04 -0.12 0.03 -0.01 -0.20 -0.01 -0.10 -0.09 0.07 -0.00 -0.18 0.08 0.05 0.01 -0.00 0.01 0.20 0.15 -0.19 0.03 0.07 0.11 -0.03 -0.04 -0.02 -0.02 -0.06 -0.00 -0.01 0.03 0.02 0.01 0.01 -0.05 0.02 -0.01 -0.00 -0.03 0.01 0.01 -0.01 -0.00 0.02 0.06 -0.04 0.03 0.12 0.08 0.37 -0.17 0.15 -0.08 0.14 -0.21 -0.10 -0.05 -0.06 -0.02 -0.36 -0.06 -0.06 -0.29 -0.03 0.00 0.21 0.32 0.13 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -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 0.02 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.06 -0.05 0.06 0.04 -0.00 -0.02 -0.04 0.02 -0.00 -0.04 0.01 -0.00 0.10 0.04 -0.11 -0.00 0.00 -0.04 0.02 -0.01 -0.05 0.04 0.12 0.08 0.11 0.24 0.18 0.01 0.06 0.04 -0.04 -0.13 -0.04 0.11 0.62 0.45 -0.02 -0.08 -0.00 0.15 0.31 0.26 -0.03 0.01 -0.02 0.00 -0.00 -0.04 0.03 -0.02 0.01 -0.00 -0.00 -0.00 0.04 -0.02 0.02 -0.02 0.01 0.05 0.00 0.00 -0.06 -0.01 0.00 -0.01 -0.06 0.03 0.02 -0.06 0.02 0.03 0.07 -0.04 0.05 -0.01 -0.02 0.04 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.03 0.00 0.00 -0.02 -0.03 -0.00 -0.01 -0.01 0.02 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.03 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.04 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.04 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.02 -0.02 -0.03 -0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.01 -0.01 0.01 -0.02 0.02 0.05 0.07 0.10 -0.09 0.11 0.09 -0.11 0.02 -0.07 -0.05 0.21 -0.24 -0.17 -0.10 0.01 -0.03 0.03 -0.06 0.19 -0.07 -0.30 -0.00 0.05 -0.10 0.16 0.23 -0.27 -0.06 -0.07 -0.10 -0.22 -0.06 0.05 0.01 0.05 0.04 0.00 -0.01 -0.01 -0.01 0.01 -0.12 0.04 -0.01 0.03 0.09 0.02 0.02 -0.11 0.01 -0.00 -0.01 -0.11 0.06 0.04 -0.08 0.03 0.05 0.15 -0.10 0.09 0.00 0.03 0.01 -0.04 0.03 0.00 0.04 -0.07 -0.01 0.03 0.01 0.01 -0.04 0.02 -0.01 -0.04 0.01 0.00 0.09 0.10 0.03 0.03 -0.03 0.04 -0.00 0.00 -0.00 -0.01 0.06 -0.07 0.02 -0.06 -0.16 0.00 -0.01 -0.01 0.03 -0.00 0.05 -0.02 -0.02 -0.01 0.02 -0.11 0.01 -0.00 0.14 0.06 0.01 -0.01 0.06 -0.04 -0.01 -0.02 -0.08 -0.14 0.03 -0.05 0.06 0.05 0.02 0.02 -0.02 0.00 -0.03 -0.05 -0.09 0.10 -0.09 -0.10 -0.01 0.06 0.02 -0.04 0.04 0.04 -0.03 0.04 -0.21 -0.10 0.21 0.02 0.03 -0.03 0.03 0.02 -0.03 0.01 -0.03 -0.02 0.06 -0.05 -0.03 -0.03 0.00 -0.01 0.01 -0.01 0.06 -0.03 -0.13 -0.03 0.02 -0.02 0.04 0.06 -0.09 -0.04 -0.01 -0.02 -0.06 -0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.02 0.02 -0.01 0.00 0.03 0.00 0.00 -0.04 0.00 -0.00 -0.01 -0.03 0.02 0.02 -0.03 0.01 0.02 0.06 -0.03 0.03 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.02 -0.02 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.02 0.00 0.00 0.03 0.04 0.01 -0.15 0.00 -0.02 0.04 0.02 -0.03 -0.06 -0.16 0.28 -0.18 -0.11 0.39 -0.04 0.02 0.06 -0.10 0.06 -0.17 0.11 -0.00 0.02 -0.09 0.17 -0.15 0.07 -0.17 -0.03 -0.04 0.08 -0.22 0.21 -0.01 0.04 0.26 0.25 -0.26 0.26 -0.01 -0.19 -0.07 -0.05 0.08 -0.04 0.02 0.12 -0.02 0.03 -0.02 -0.03 -0.00 0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.06 -0.03 0.05 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.06 -0.03 0.00 -0.00 0.01 0.01 -0.03 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 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 0.01 0.02 0.03 -0.00 -0.00 -0.00 -0.00 -0.07 -0.08 0.04 0.49 0.22 0.01 0.03 0.01 0.01 -0.05 -0.00 -0.00 0.07 0.03 0.04 0.27 0.14 -0.04 -0.48 -0.21 -0.00 -0.07 -0.00 -0.01 0.05 0.01 0.01 0.38 0.20 -0.04 -0.27 -0.10 0.00 -0.03 -0.02 0.01 0.18 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 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.03 -0.01 -0.01 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 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.00 0.06 0.01 0.01 -0.02 -0.03 -0.10 -0.06 0.03 0.61 0.31 -0.00 0.04 0.02 0.01 0.05 0.02 0.01 -0.04 -0.01 -0.03 -0.40 -0.17 0.02 0.17 0.08 0.00 0.04 0.02 0.01 -0.05 -0.02 -0.02 -0.24 -0.11 0.04 0.37 0.14 -0.01 -0.03 -0.02 0.00 0.18 0.07 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.02 0.10 -0.02 -0.02 0.04 -0.02 -0.02 -0.02 -0.03 0.15 0.12 0.01 -0.03 -0.02 0.03 0.04 -0.05 0.02 -0.05 -0.11 -0.01 0.03 -0.03 -0.07 0.07 0.03 -0.06 -0.43 -0.23 -0.02 0.05 -0.01 0.01 0.08 0.02 0.01 -0.01 -0.01 -0.02 -0.05 0.01 0.00 0.01 0.02 -0.00 0.01 -0.03 0.02 -0.01 -0.00 -0.02 0.01 0.01 -0.00 -0.00 0.02 0.06 -0.04 0.02 -0.01 -0.04 0.01 0.02 -0.05 -0.01 -0.03 0.04 0.00 -0.00 0.01 0.00 0.05 -0.00 0.01 0.06 0.01 0.00 -0.06 -0.07 -0.02 -0.08 -0.26 0.35 0.06 0.07 -0.10 -0.22 0.12 -0.08 -0.02 -0.22 -0.39 -0.04 -0.01 -0.00 0.02 -0.03 0.00 0.06 -0.02 0.05 0.03 0.14 0.10 0.07 -0.03 0.05 -0.02 -0.01 -0.01 0.08 0.02 0.00 -0.04 0.09 0.05 0.10 -0.09 -0.17 -0.02 0.02 -0.00 -0.09 -0.07 -0.11 0.01 -0.01 0.04 0.03 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.06 0.02 -0.06 -0.01 0.18 -0.03 0.00 0.01 -0.10 0.00 -0.05 -0.03 0.09 0.27 0.13 0.05 -0.01 0.02 -0.07 -0.04 0.10 -0.13 0.00 0.08 -0.03 -0.03 0.05 -0.02 -0.03 0.05 -0.29 -0.48 -0.46 0.13 -0.11 -0.01 0.06 -0.12 0.05 0.01 0.02 0.00 0.02 0.08 -0.07 -0.02 -0.00 -0.12 0.00 -0.02 0.15 -0.08 0.04 0.01 0.07 -0.04 -0.06 0.05 -0.01 -0.07 -0.27 0.16 -0.11 0.04 0.03 0.00 -0.01 0.03 0.01 0.01 0.02 0.01 -0.05 -0.04 -0.01 -0.05 -0.03 -0.02 -0.06 -0.03 -0.01 -0.04 -0.02 -0.01 -0.01 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.12 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 -0.04 -0.02 0.01 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.01 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.02 -0.01 0.03 -0.03 -0.08 -0.13 0.02 0.08 0.02 0.02 0.04 0.03 -0.06 -0.36 -0.31 0.01 0.00 0.00 -0.03 -0.03 0.04 -0.04 0.03 0.06 -0.00 -0.00 0.03 -0.01 -0.08 -0.03 0.09 0.68 0.43 0.05 -0.05 -0.00 0.03 -0.05 0.02 0.00 0.01 -0.00 0.01 0.02 -0.03 -0.01 -0.00 -0.05 0.00 -0.01 0.06 -0.03 0.02 0.00 0.02 -0.01 -0.03 0.01 -0.00 -0.03 -0.11 0.06 -0.04 0.01 0.01 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.02 -0.07 0.08 0.01 0.02 -0.02 -0.05 0.02 -0.02 -0.00 -0.01 -0.07 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.01 0.02 0.01 0.03 -0.01 -0.04 -0.01 0.00 -0.00 -0.02 0.01 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.03 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 -0.01 -0.01 0.02 0.05 0.03 0.00 0.01 0.01 -0.03 -0.06 -0.03 -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 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.06 0.03 -0.02 -0.21 -0.11 -0.00 -0.10 -0.05 0.01 0.09 0.04 0.00 0.10 0.04 -0.04 -0.47 -0.19 -0.04 -0.46 -0.20 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.11 -0.05 -0.00 -0.06 -0.02 -0.01 -0.09 -0.04 0.04 0.54 0.24 -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 -0.01 0.02 -0.06 0.00 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.08 -0.08 0.03 -0.06 -0.04 -0.06 0.02 0.09 -0.17 -0.23 -0.13 -0.04 -0.06 -0.00 0.09 0.32 0.27 0.02 0.11 -0.01 0.17 0.18 0.04 0.11 0.22 0.08 -0.04 -0.05 -0.02 -0.07 -0.07 -0.00 0.01 0.02 -0.00 -0.01 0.02 -0.01 0.03 -0.01 0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.02 -0.02 0.00 0.14 -0.10 -0.01 0.03 -0.19 -0.04 -0.04 0.22 0.05 -0.18 -0.08 -0.04 0.07 -0.10 0.00 0.09 -0.07 -0.02 -0.39 -0.37 -0.12 0.01 0.05 -0.05 -0.01 -0.01 0.02 0.03 -0.02 0.02 -0.03 -0.02 0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 -0.02 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.02 -0.02 -0.01 0.01 0.02 0.00 -0.01 0.00 0.01 0.03 0.03 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 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.02 0.02 0.02 0.07 0.05 -0.08 -0.39 -0.25 -0.03 -0.11 -0.09 0.25 0.67 0.45 0.03 0.05 0.02 -0.01 -0.03 -0.01 -0.03 -0.04 -0.02 0.01 0.01 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 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.03 0.00 0.00 -0.03 -0.01 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.05 0.05 0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.05 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.08 -0.03 0.01 0.03 0.01 -0.01 -0.01 -0.00 -0.00 0.06 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.03 -0.08 0.10 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.03 0.01 -0.09 0.06 0.01 0.08 0.05 -0.09 0.06 0.00 -0.15 0.01 -0.03 -0.01 0.06 0.12 0.08 0.01 -0.08 0.12 -0.13 0.11 -0.03 0.30 0.12 0.20 -0.04 -0.04 -0.03 0.09 -0.23 -0.13 -0.03 0.06 -0.09 0.19 -0.08 0.17 -0.29 0.16 -0.04 -0.14 0.08 -0.10 -0.12 0.06 -0.09 -0.40 0.20 -0.10 -0.12 -0.04 0.01 0.02 -0.03 -0.01 -0.06 -0.08 -0.03 0.12 0.10 0.03 0.12 0.07 0.04 0.12 0.08 0.02 0.08 0.04 0.02 0.00 0.03 -0.04 -0.00 -0.01 0.01 0.01 -0.02 0.01 -0.04 0.03 0.06 -0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.01 -0.08 -0.05 -0.01 0.10 0.02 -0.00 -0.02 -0.02 0.01 0.01 0.01 0.01 0.12 0.04 -0.00 -0.09 -0.02 -0.01 -0.00 0.02 -0.01 -0.02 0.01 0.01 0.00 -0.01 -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 -0.00 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 0.01 0.00 -0.01 -0.05 -0.04 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 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 0.01 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 0.01 0.00 -0.01 -0.04 -0.02 0.00 -0.00 0.00 -0.02 -0.06 -0.03 0.01 0.08 0.05 0.02 0.38 0.14 -0.03 -0.47 -0.19 0.01 0.06 0.03 -0.01 -0.10 -0.05 -0.03 -0.32 -0.14 0.04 0.58 0.23 0.01 0.03 0.00 -0.01 -0.13 -0.07 -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 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 0.02 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -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 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 -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 -0.00 -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 -0.00 -0.02 -0.00 0.01 0.04 0.00 -0.02 0.00 -0.00 -0.00 0.32 -0.06 0.11 -0.13 0.15 -0.28 0.26 -0.24 0.26 -0.31 0.01 -0.30 -0.05 0.01 -0.10 0.10 -0.06 0.02 -0.13 0.22 0.03 0.07 0.15 0.25 -0.18 -0.03 0.20 -0.20 -0.26 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 0.01 -0.00 -0.01 -0.02 -0.02 -0.00 -0.01 0.00 0.01 0.04 0.04 -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 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.02 -0.01 -0.00 -0.01 -0.01 -0.03 0.07 0.02 0.01 0.01 0.04 -0.07 -0.40 -0.20 0.01 -0.19 -0.04 -0.00 -0.10 -0.03 -0.01 -0.05 -0.03 0.06 0.56 0.25 0.02 0.35 0.14 0.03 0.08 0.01 -0.01 -0.39 -0.20 -0.00 -0.00 0.00 0.00 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 -0.12 -0.07 -0.08 0.12 -0.02 0.01 -0.01 -0.00 -0.08 0.22 0.01 0.01 -0.01 -0.04 -0.08 0.13 0.28 -0.25 0.36 0.02 0.09 -0.12 0.16 0.05 -0.23 0.61 0.08 -0.31 -0.01 0.02 0.00 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.01 0.03 0.03 0.01 0.03 0.02 0.01 0.03 0.02 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 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.05 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 0.01 0.01 -0.02 0.03 0.00 -0.02 0.03 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 -0.01 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 -0.01 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 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.04 0.03 -0.06 0.06 0.01 -0.03 0.12 0.12 -0.36 0.37 0.02 -0.14 0.11 -0.06 0.12 -0.14 0.05 -0.10 0.50 -0.03 0.02 -0.04 0.22 -0.48 -0.12 -0.04 0.13 -0.14 -0.06 0.14 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.03 -0.04 0.05 -0.18 -0.05 0.11 0.21 -0.05 0.00 -0.29 0.13 0.10 -0.05 0.03 -0.02 0.01 -0.00 -0.02 -0.03 0.08 -0.03 -0.02 0.09 -0.10 -0.00 0.07 -0.14 -0.07 -0.08 0.07 -0.01 -0.01 0.01 -0.07 -0.04 -0.03 0.01 0.01 0.00 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.06 -0.04 0.01 -0.07 0.04 -0.03 -0.07 0.05 0.00 -0.08 0.03 0.00 0.01 -0.00 0.02 0.06 0.01 0.01 -0.01 0.00 0.00 0.08 0.06 0.02 -0.08 -0.07 -0.03 -0.08 -0.05 -0.03 -0.08 -0.05 -0.00 -0.04 -0.01 -0.00 0.00 -0.02 0.02 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.02 -0.05 0.03 -0.01 -0.02 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.01 0.00 0.02 0.04 0.01 0.01 -0.01 0.01 -0.00 -0.02 0.29 0.10 -0.28 -0.32 -0.11 0.30 -0.21 -0.04 0.23 -0.21 -0.12 0.17 -0.21 -0.04 0.13 0.03 -0.03 0.03 0.04 -0.01 -0.00 -0.07 0.02 -0.01 0.12 -0.08 0.07 -0.11 0.03 -0.03 0.05 0.00 -0.02 0.10 -0.04 0.01 0.02 -0.02 0.02 0.15 -0.05 -0.07 0.29 -0.03 -0.06 -0.09 0.02 -0.00 -0.25 -0.05 -0.08 0.02 0.02 0.01 0.12 -0.01 0.01 -0.00 -0.02 0.06 0.23 -0.14 0.03 -0.23 0.13 -0.11 -0.25 0.19 0.01 -0.28 0.09 0.02 0.08 -0.05 0.09 0.13 0.03 0.02 -0.02 0.01 0.00 0.20 0.16 0.06 -0.20 -0.19 -0.07 -0.21 -0.12 -0.08 -0.20 -0.12 -0.01 -0.07 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 0.03 -0.02 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.10 -0.03 0.09 0.10 0.03 -0.10 0.07 0.01 -0.07 0.07 0.04 -0.05 0.06 0.01 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 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 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.02 0.02 0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.06 -0.00 0.00 0.06 -0.01 0.02 -0.10 -0.01 0.04 0.03 0.04 -0.09 -0.21 -0.15 0.39 0.38 0.06 -0.21 -0.02 0.02 -0.05 -0.08 0.01 -0.01 0.16 0.03 -0.12 -0.14 -0.06 0.19 0.07 -0.03 0.05 0.48 -0.21 0.40 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 0.05 -0.05 0.05 -0.02 -0.01 0.01 -0.02 0.01 0.00 0.06 -0.03 0.11 -0.17 0.10 0.01 0.07 0.01 -0.04 0.20 -0.08 0.03 0.01 0.01 -0.03 0.23 0.05 -0.10 0.37 -0.05 -0.05 -0.15 -0.08 -0.03 0.25 -0.06 0.07 -0.01 -0.00 -0.01 -0.00 -0.04 -0.04 -0.02 0.02 -0.05 -0.17 0.10 0.00 0.13 -0.08 0.10 0.21 -0.18 -0.05 0.21 -0.03 -0.07 -0.25 0.15 -0.13 -0.01 0.02 0.01 -0.00 0.03 0.01 0.19 0.11 0.04 -0.11 -0.16 -0.05 -0.20 -0.05 -0.09 -0.20 -0.08 0.02 0.12 0.17 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.03 0.03 0.02 0.00 -0.00 0.01 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.03 -0.01 0.04 0.08 0.01 -0.03 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.03 0.00 -0.02 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.09 -0.04 0.07 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.03 0.00 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.00 0.03 -0.04 0.05 -0.05 0.01 -0.01 -0.00 0.02 -0.03 -0.36 0.29 -0.24 0.02 0.04 -0.06 -0.05 0.00 0.03 -0.41 0.23 -0.20 0.02 -0.05 0.07 0.30 -0.06 -0.06 0.56 -0.04 -0.13 0.01 -0.01 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 -0.00 0.00 -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 0.01 0.00 0.02 0.01 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 -0.01 -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 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.01 -0.06 0.02 0.01 -0.06 -0.00 -0.00 0.06 0.02 -0.06 -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 0.00 -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 -0.00 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 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.05 -0.06 0.16 0.22 0.01 -0.07 0.03 0.00 -0.01 -0.02 -0.01 0.03 0.45 0.02 -0.14 -0.15 -0.19 0.49 -0.03 0.01 -0.03 -0.45 0.19 -0.38 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.05 -0.04 0.04 0.04 0.01 -0.06 -0.01 -0.03 -0.02 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 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -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 0.01 0.01 -0.00 -0.05 0.01 -0.02 0.03 -0.03 0.02 -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 0.00 0.00 -0.00 -0.01 -0.01 0.04 0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.07 0.00 -0.02 -0.02 -0.02 0.06 -0.00 0.00 -0.00 -0.06 0.03 -0.05 0.02 0.05 0.03 -0.03 -0.11 -0.07 0.45 0.33 -0.37 -0.34 -0.05 0.53 0.05 0.27 0.17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.00 0.00 0.00 0.00 0.03 0.06 0.00 -0.07 -0.12 -0.00 0.59 -0.13 0.22 -0.46 0.44 -0.21 0.17 0.28 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 -0.02 -0.02 0.00 0.02 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 0.03 -0.03 -0.03 -0.00 0.04 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 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.01 0.01 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.06 -0.01 -0.04 0.14 0.44 0.49 -0.02 -0.41 -0.40 -0.32 0.03 0.08 -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 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.01 -0.00 -0.09 0.08 -0.10 0.02 -0.01 0.01 0.01 -0.01 0.00 0.11 -0.08 0.07 -0.01 -0.01 0.01 -0.17 -0.00 0.09 0.09 0.00 -0.03 -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 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 0.03 0.02 -0.03 0.00 0.02 0.05 -0.03 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 -0.02 -0.00 -0.07 0.01 -0.03 -0.08 0.00 0.02 0.09 0.08 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.06 0.02 -0.04 -0.03 -0.01 0.02 0.02 0.01 -0.04 0.05 0.00 -0.02 0.13 0.17 -0.43 0.48 0.03 -0.15 -0.04 0.00 0.00 -0.00 -0.02 0.04 -0.43 -0.02 0.13 -0.09 -0.14 0.36 -0.01 -0.00 0.01 0.02 -0.02 0.04 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.02 0.00 -0.02 -0.00 0.00 0.03 0.02 -0.04 -0.00 -0.00 0.01 0.00 -0.03 0.04 0.02 -0.01 0.01 0.20 -0.18 0.21 -0.05 0.03 -0.01 -0.01 0.01 -0.01 -0.24 0.17 -0.15 0.03 0.01 -0.03 0.36 0.00 -0.20 -0.17 -0.01 0.06 0.03 0.00 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.07 -0.07 -0.06 0.09 -0.01 -0.06 -0.15 0.09 -0.06 0.04 0.01 0.01 -0.01 0.01 0.00 0.01 -0.05 -0.01 -0.05 0.07 0.01 0.23 -0.04 0.09 0.24 -0.01 -0.06 -0.27 -0.26 -0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.01 -0.04 -0.02 -0.00 0.00 0.01 0.01 -0.02 0.02 0.00 -0.01 0.06 0.07 -0.20 0.23 0.01 -0.07 -0.02 -0.00 0.00 -0.00 -0.01 0.02 -0.21 -0.01 0.07 -0.04 -0.06 0.15 -0.01 -0.00 0.01 0.01 -0.01 0.02 -0.02 -0.00 0.01 -0.00 0.01 -0.02 0.05 -0.01 -0.02 0.04 0.01 0.01 -0.07 -0.04 0.09 0.02 -0.00 -0.01 -0.02 0.02 -0.02 0.04 -0.03 0.03 -0.13 0.11 -0.10 -0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 0.04 -0.04 -0.02 0.00 -0.00 -0.18 0.01 0.08 0.17 -0.01 -0.06 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 0.01 0.00 -0.00 -0.01 -0.02 0.02 0.02 -0.03 0.00 0.02 0.05 -0.03 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.03 -0.00 0.01 0.03 -0.00 -0.01 -0.03 -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 0.01 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 0.03 -0.04 0.04 -0.09 0.07 -0.08 0.37 -0.16 -0.09 0.42 0.02 -0.01 -0.47 -0.23 0.48 -0.01 0.01 -0.00 0.00 -0.04 0.05 0.03 -0.01 0.00 0.16 -0.16 0.18 -0.00 0.01 -0.01 -0.03 0.01 0.01 -0.31 0.20 -0.17 0.03 0.01 -0.03 0.36 0.01 -0.19 -0.22 0.00 0.06 0.01 -0.00 0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.04 0.02 -0.01 -0.06 -0.12 0.12 0.10 -0.16 0.02 0.10 0.25 -0.14 0.08 -0.01 -0.01 -0.01 0.01 -0.02 -0.00 -0.05 0.05 0.01 0.07 -0.06 -0.01 -0.26 0.05 -0.09 -0.27 0.01 0.06 0.28 0.26 0.09 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.03 0.04 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.02 0.05 -0.02 -0.02 0.05 0.01 0.01 -0.08 -0.05 0.10 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.03 0.02 0.01 0.01 0.00 -0.01 0.09 -0.05 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.06 -0.01 -0.01 -0.01 -0.02 -0.01 0.05 -0.02 0.02 -0.00 0.00 -0.00 -0.04 0.02 -0.01 0.00 0.00 -0.04 -0.03 0.02 0.10 0.05 -0.02 -0.12 -0.24 0.25 0.21 -0.33 0.05 0.22 0.50 -0.27 0.16 0.01 0.01 0.00 -0.01 0.02 0.00 0.05 -0.04 -0.01 -0.06 0.05 0.01 0.23 -0.04 0.08 0.24 -0.01 -0.05 -0.25 -0.22 -0.08 0.01 -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 -0.00 -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 0.02 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 -0.01 0.01 -0.01 0.01 -0.05 0.02 0.01 -0.05 -0.00 -0.00 0.07 0.04 -0.08 -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 -0.02 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 0.01 0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.02 0.02 0.01 -0.02 0.01 0.02 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 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.13 -0.04 0.05 0.01 0.01 -0.01 0.00 -0.05 0.10 -0.34 -0.15 0.28 0.29 0.06 -0.16 0.02 0.04 -0.10 0.01 0.01 -0.04 0.01 0.02 -0.05 -0.49 -0.00 0.10 -0.03 -0.04 0.11 -0.10 0.01 -0.01 -0.36 -0.06 0.22 -0.20 -0.12 0.33 0.02 -0.00 0.00 -0.02 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.05 0.06 -0.06 0.03 -0.05 0.06 0.03 0.01 -0.03 -0.19 0.12 -0.14 0.28 -0.10 0.02 -0.08 -0.02 0.08 -0.44 0.20 -0.14 0.04 0.02 -0.04 0.04 0.01 -0.04 -0.40 0.06 0.05 -0.20 0.02 -0.02 0.01 0.10 0.02 -0.01 -0.01 -0.00 0.00 -0.04 -0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.02 -0.01 0.01 -0.01 -0.03 0.00 -0.01 -0.28 -0.02 -0.03 0.02 0.05 0.01 0.23 -0.00 0.02 -0.12 -0.04 -0.02 0.27 -0.03 0.03 0.29 -0.01 0.02 -0.04 0.04 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.06 0.01 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -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 -0.02 -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 -0.01 0.00 0.00 -0.01 -0.04 -0.03 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.02 0.01 -0.00 -0.00 0.01 -0.03 -0.00 0.02 0.02 -0.00 -0.00 0.02 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 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 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 0.01 -0.00 0.00 0.01 0.01 0.02 0.02 0.01 -0.14 0.01 -0.02 0.01 0.00 -0.00 0.03 -0.04 0.08 0.80 0.12 -0.32 -0.04 0.05 -0.11 0.02 -0.01 0.02 0.04 -0.01 0.01 -0.06 -0.13 0.32 0.14 -0.01 -0.01 0.04 -0.01 0.02 -0.02 -0.01 0.04 -0.13 -0.02 0.07 0.01 0.04 -0.09 -0.01 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 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.02 0.04 0.00 -0.02 -0.07 0.05 -0.04 0.00 0.00 -0.04 0.01 -0.01 0.01 0.04 -0.03 0.03 -0.02 -0.00 0.02 -0.21 -0.02 0.09 -0.06 -0.00 0.03 0.08 0.12 0.03 -0.20 0.00 -0.05 0.01 0.00 0.00 0.43 -0.21 -0.16 -0.05 0.02 -0.00 -0.19 0.10 0.13 0.12 -0.06 0.02 -0.39 0.14 0.12 -0.32 0.22 0.13 -0.27 0.14 -0.20 -0.04 -0.02 -0.01 0.01 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.01 -0.00 0.01 0.04 -0.02 0.01 0.03 0.04 0.08 0.08 0.03 0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.05 -0.02 0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.05 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.04 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.01 -0.04 0.01 0.02 -0.01 -0.01 0.03 -0.05 0.02 -0.01 -0.02 0.05 -0.07 -0.06 -0.08 0.14 0.39 -0.30 0.26 0.00 -0.01 0.01 0.02 0.00 -0.02 -0.31 0.24 -0.22 0.07 0.01 -0.04 -0.36 0.01 0.16 0.47 0.02 -0.20 0.02 0.01 0.01 -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 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.05 -0.01 -0.01 0.01 -0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.00 0.03 0.01 -0.00 0.03 0.01 0.01 0.03 0.04 0.01 0.01 -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 0.01 0.02 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 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 0.02 -0.03 0.01 -0.02 0.02 -0.03 0.05 0.00 -0.05 -0.01 -0.03 0.05 0.02 -0.04 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.06 -0.04 0.04 0.00 -0.01 0.01 0.10 -0.01 -0.04 -0.02 -0.00 0.01 0.04 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 -0.04 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.03 0.01 -0.00 0.03 0.01 0.01 0.03 0.04 0.01 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.39 -0.09 0.20 -0.05 0.04 -0.07 0.03 0.02 -0.05 -0.04 -0.01 0.02 -0.12 -0.18 0.44 0.44 0.02 -0.12 0.04 -0.01 0.01 -0.00 -0.01 0.03 -0.35 -0.03 0.13 0.08 0.10 -0.25 0.04 -0.02 0.03 -0.19 0.08 -0.16 0.02 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.02 -0.04 0.06 0.16 -0.05 0.02 -0.11 0.04 -0.01 0.05 0.02 -0.04 0.07 -0.06 0.06 -0.27 0.17 -0.16 -0.01 0.04 -0.05 -0.55 0.06 0.20 -0.04 0.01 0.01 -0.15 -0.04 -0.02 0.04 -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 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.17 0.02 0.02 -0.02 0.01 -0.00 -0.04 0.00 -0.00 0.02 0.02 0.01 -0.12 -0.05 0.01 -0.13 -0.04 -0.06 -0.11 -0.15 -0.05 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.10 -0.03 0.06 -0.02 0.02 -0.04 0.01 0.01 -0.02 -0.01 -0.00 0.01 -0.05 -0.07 0.21 0.17 0.00 -0.05 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.14 -0.01 0.05 0.03 0.04 -0.10 0.01 -0.01 0.01 -0.08 0.03 -0.06 -0.12 0.03 -0.01 0.07 -0.00 -0.03 -0.25 0.03 0.04 -0.24 0.03 0.06 -0.04 -0.05 0.14 -0.04 0.03 -0.03 0.04 0.04 -0.07 -0.19 0.02 0.04 0.05 0.02 -0.07 0.12 -0.12 0.11 -0.10 0.05 -0.04 -0.04 0.01 0.01 0.07 -0.02 -0.01 0.46 -0.02 -0.18 0.06 0.04 -0.08 -0.27 -0.05 -0.05 0.00 0.04 0.01 0.00 0.01 0.00 0.08 -0.06 -0.04 -0.01 0.01 0.01 -0.04 0.02 0.02 0.03 -0.01 0.00 -0.08 0.04 0.04 -0.07 0.04 0.05 -0.08 0.04 -0.06 0.28 0.04 0.04 -0.03 0.02 -0.00 -0.07 0.00 -0.01 0.04 0.04 0.02 -0.21 -0.08 0.02 -0.22 -0.06 -0.10 -0.18 -0.26 -0.08 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.02 0.02 -0.04 -0.00 -0.01 0.02 0.02 -0.00 -0.00 -0.01 -0.02 0.06 0.04 0.00 -0.01 0.03 -0.00 -0.00 -0.01 -0.01 0.02 -0.04 -0.01 0.02 0.01 0.02 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 0.13 -0.03 -0.01 -0.07 -0.01 0.05 0.24 0.01 -0.04 0.22 -0.04 -0.09 0.06 0.06 -0.17 0.10 0.01 -0.05 -0.04 0.05 -0.05 0.04 -0.07 0.09 -0.28 0.24 -0.25 -0.06 -0.11 0.17 -0.02 0.03 -0.04 0.02 0.02 -0.02 0.05 0.04 -0.08 0.25 0.05 -0.17 -0.06 0.00 -0.01 0.02 0.01 -0.02 -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 -0.01 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 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.44 0.11 -0.24 0.11 -0.07 0.14 0.03 0.06 -0.14 -0.18 -0.01 0.05 -0.04 -0.04 0.09 0.17 0.02 -0.05 -0.14 0.00 0.03 0.04 0.05 -0.12 0.03 0.01 -0.03 0.02 0.02 -0.06 0.14 -0.06 0.11 -0.21 0.10 -0.19 -0.06 0.02 -0.01 0.04 -0.01 -0.01 -0.12 0.03 0.02 -0.13 0.01 0.02 0.02 -0.01 0.02 0.12 0.01 -0.06 -0.05 0.06 -0.06 0.07 -0.09 0.11 -0.34 0.29 -0.29 -0.09 -0.12 0.19 -0.02 0.03 -0.05 0.02 0.03 -0.03 0.06 0.05 -0.10 0.23 0.06 -0.17 -0.07 -0.00 -0.00 0.06 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 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.03 0.01 -0.00 0.03 0.01 0.01 0.03 0.04 0.01 0.03 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.34 -0.08 0.18 -0.09 0.06 -0.11 -0.02 -0.05 0.11 0.15 0.01 -0.04 0.04 0.04 -0.09 -0.16 -0.02 0.05 0.11 -0.00 -0.02 -0.03 -0.03 0.09 0.01 -0.01 0.02 -0.03 -0.04 0.09 -0.12 0.05 -0.09 0.19 -0.09 0.17 -0.09 0.03 -0.01 0.06 -0.00 -0.02 -0.20 0.01 0.04 -0.18 0.02 0.05 0.02 -0.01 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.00 -0.07 0.05 0.06 0.13 -0.04 -0.11 0.14 0.16 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 -0.05 0.39 -0.08 0.05 -0.52 0.09 0.04 -0.11 -0.25 0.62 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 0.01 0.00 -0.02 -0.01 -0.01 -0.05 -0.01 -0.33 0.28 0.38 0.26 -0.13 -0.18 0.18 0.66 -0.10 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.11 0.04 -0.02 0.13 -0.01 0.00 0.02 0.06 -0.17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 0.01 0.01 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 -0.02 0.01 -0.01 0.01 0.00 -0.00 -0.02 -0.00 0.01 -0.02 0.00 0.01 -0.00 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.05 -0.03 -0.00 -0.01 0.01 -0.02 -0.04 0.02 0.03 -0.06 0.02 0.02 0.09 -0.19 -0.27 0.39 -0.04 -0.41 0.59 -0.12 0.37 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.11 0.05 -0.03 0.05 0.01 0.02 -0.02 -0.02 -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 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.05 0.03 -0.02 0.03 -0.01 -0.04 0.02 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 -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 0.01 -0.08 -0.03 -0.07 0.02 0.07 -0.10 0.06 0.01 0.03 0.06 0.02 0.01 0.00 -0.02 -0.00 -0.05 0.01 -0.01 -0.07 -0.00 -0.01 0.43 -0.29 0.16 0.32 -0.18 -0.20 0.33 0.54 0.27 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 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 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.00 0.02 -0.01 -0.00 0.02 -0.07 -0.00 0.03 0.02 0.02 -0.02 0.00 0.00 -0.00 0.11 -0.07 0.04 0.03 -0.01 0.00 -0.02 0.02 -0.03 0.13 -0.08 0.07 -0.03 -0.01 0.03 0.17 -0.01 -0.07 0.16 0.00 -0.05 -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 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.05 0.03 0.02 -0.05 0.06 -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 -0.04 0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.04 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 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 0.01 -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 -0.01 0.00 -0.00 0.04 0.00 -0.02 0.05 0.02 -0.06 -0.42 -0.35 0.22 -0.29 0.09 0.51 -0.18 -0.12 0.32 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 0.03 -0.03 -0.00 -0.02 0.00 0.01 0.06 0.00 -0.03 0.03 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -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 0.01 0.02 -0.01 -0.01 -0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.02 0.01 -0.02 0.02 0.00 -0.02 0.04 -0.02 0.03 -0.05 -0.01 0.03 0.00 0.02 -0.04 -0.01 0.05 -0.12 -0.04 0.02 -0.04 0.04 0.02 -0.05 -0.04 -0.02 0.06 -0.13 0.01 0.00 0.03 0.08 -0.20 0.03 -0.01 0.02 -0.16 0.07 -0.15 0.01 -0.01 -0.00 0.01 -0.04 -0.01 -0.42 0.43 -0.10 0.20 -0.06 -0.26 -0.03 0.32 0.48 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 0.04 -0.02 -0.01 -0.01 0.00 -0.00 -0.03 0.02 -0.01 -0.05 0.03 -0.04 0.58 0.14 0.37 0.19 -0.55 0.37 0.04 -0.03 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.07 -0.01 0.01 0.05 -0.00 0.00 0.05 0.08 0.04 -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 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.02 0.00 0.00 0.00 0.01 -0.04 0.01 -0.00 0.00 -0.03 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.05 0.02 -0.03 0.01 0.04 -0.00 -0.03 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.03 -0.03 0.01 -0.01 -0.00 0.01 0.03 -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 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.09 0.02 0.05 0.04 -0.09 0.05 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 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.02 0.01 0.05 0.01 -0.01 -0.00 -0.00 0.00 -0.04 -0.02 0.03 -0.03 -0.01 0.02 -0.07 0.03 -0.06 0.08 0.02 -0.05 -0.01 -0.03 0.07 0.02 -0.08 0.19 0.08 -0.03 0.06 -0.07 -0.03 0.08 0.07 0.04 -0.10 0.23 -0.02 -0.00 -0.04 -0.14 0.33 -0.05 0.02 -0.03 0.27 -0.13 0.25 0.01 -0.01 -0.00 0.01 -0.03 -0.01 -0.35 0.31 -0.06 0.19 -0.05 -0.17 -0.01 0.28 0.38 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.02 -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 -0.02 -0.01 -0.02 -0.02 0.03 -0.01 -0.01 -0.01 -0.00 0.05 0.02 0.01 -0.01 -0.01 -0.00 -0.03 -0.02 -0.01 -0.04 -0.06 -0.02 0.30 0.59 -0.22 0.20 0.41 0.53 0.05 0.08 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 0.02 -0.00 -0.00 -0.02 0.00 -0.01 -0.01 -0.02 -0.01 0.03 -0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.06 0.02 -0.03 0.03 -0.00 -0.01 -0.08 -0.00 0.04 -0.05 -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 -0.01 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 0.01 0.01 -0.00 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 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 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 -0.01 -0.03 -0.12 -0.31 0.14 0.56 -0.04 0.43 0.26 0.50 -0.11 0.24 -0.06 -0.01 -0.22 0.06 -0.02 -0.03 0.03 -0.04 0.15 -0.23 0.33 0.05 0.04 -0.07 -0.21 0.07 -0.02 0.14 -0.17 0.22 0.20 -0.08 0.03 -0.29 -0.10 0.29 -0.31 -0.08 0.19 -0.04 0.02 0.02 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 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 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 0.01 0.02 0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.00 0.01 0.07 0.03 -0.05 0.01 -0.00 0.01 -0.02 -0.00 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.06 0.00 0.01 0.02 0.01 -0.02 -0.01 0.00 -0.00 -0.08 0.00 0.01 -0.02 0.00 0.00 0.01 -0.01 0.02 -0.06 0.02 -0.03 0.01 -0.02 0.02 0.03 0.01 -0.02 -0.15 0.06 0.00 -0.21 0.03 -0.03 -0.13 -0.13 0.20 -0.02 0.01 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.02 0.02 -0.02 -0.02 0.01 -0.00 0.02 0.01 -0.02 0.02 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.06 0.01 -0.02 -0.00 -0.00 0.00 -0.05 0.00 -0.01 0.14 0.05 -0.10 -0.07 -0.05 0.11 -0.04 0.04 -0.09 0.14 -0.00 -0.02 -0.18 -0.13 0.33 -0.48 -0.04 0.18 0.15 0.00 -0.03 -0.04 0.05 -0.12 -0.46 -0.03 0.17 -0.17 -0.12 0.32 -0.04 -0.04 0.09 -0.18 0.01 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 0.00 0.00 -0.01 -0.07 -0.05 0.08 -0.12 0.10 -0.08 0.26 -0.04 -0.02 0.30 -0.29 0.25 0.11 -0.04 0.01 -0.06 0.05 -0.06 0.29 -0.18 0.15 -0.09 -0.01 0.05 0.30 -0.01 -0.13 0.31 -0.06 -0.02 -0.02 -0.01 -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 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.01 0.01 0.00 -0.00 -0.00 0.07 0.01 -0.02 -0.07 -0.03 0.04 -0.03 -0.01 0.02 0.01 0.01 -0.02 0.01 -0.00 0.00 -0.02 -0.02 0.06 -0.02 -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 0.02 -0.01 0.00 -0.00 0.02 -0.01 0.02 -0.11 0.02 0.01 -0.03 -0.00 0.02 0.23 0.11 -0.09 0.20 -0.04 -0.19 0.11 0.10 -0.22 -0.01 -0.07 0.09 -0.05 0.08 -0.07 -0.04 0.17 -0.24 0.09 -0.08 0.02 -0.09 -0.06 0.12 0.03 -0.11 0.15 -0.30 0.10 -0.03 0.14 0.04 -0.12 -0.30 0.05 0.08 -0.03 -0.07 0.12 0.03 -0.06 -0.01 -0.01 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.03 0.05 0.00 0.00 -0.01 0.33 0.06 -0.12 -0.34 -0.13 0.21 -0.11 -0.04 0.09 0.03 0.03 -0.08 -0.01 -0.01 0.01 -0.06 -0.11 0.24 -0.02 -0.01 0.02 0.02 -0.02 0.03 0.03 0.00 -0.01 -0.00 -0.02 0.05 0.02 -0.03 0.07 -0.06 0.02 -0.03 0.09 -0.05 0.10 0.05 -0.03 0.03 -0.00 0.00 -0.01 -0.06 0.03 -0.01 -0.06 0.01 -0.01 -0.09 -0.05 0.13 0.08 0.08 -0.14 0.07 -0.11 0.12 -0.07 -0.16 0.26 -0.23 0.16 -0.09 0.04 0.08 -0.14 -0.07 0.12 -0.14 0.21 -0.07 0.02 -0.03 -0.06 0.10 0.08 -0.08 0.05 -0.15 0.09 -0.08 -0.05 0.15 0.02 0.06 -0.15 -0.01 0.00 0.00 -0.00 -0.02 0.02 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.23 -0.05 0.06 0.00 0.01 -0.01 0.33 0.06 -0.12 -0.34 -0.13 0.20 -0.09 -0.04 0.11 0.02 0.04 -0.08 -0.02 -0.00 0.01 -0.07 -0.10 0.22 -0.01 -0.00 0.01 0.04 -0.02 0.03 0.04 -0.00 -0.00 -0.02 -0.02 0.06 0.03 -0.03 0.05 -0.07 0.02 -0.04 0.10 -0.06 0.11 -0.00 0.02 -0.03 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.05 0.02 -0.05 -0.06 -0.03 0.07 -0.02 0.06 -0.08 0.02 0.08 -0.13 0.10 -0.07 -0.02 0.05 -0.13 0.11 0.06 -0.07 0.09 -0.15 0.07 -0.04 -0.00 0.05 -0.07 -0.02 0.03 -0.09 0.08 -0.04 0.03 -0.12 0.64 0.06 0.12 -0.58 -0.06 0.00 0.01 0.00 -0.06 0.08 0.04 -0.01 -0.00 -0.03 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.04 -0.01 -0.00 -0.05 0.05 0.00 -0.04 0.01 -0.03 0.00 -0.01 0.01 -0.00 -0.07 -0.02 -0.01 0.02 0.00 0.01 0.00 0.00 -0.05 -0.05 0.02 -0.03 -0.03 -0.05 0.02 0.01 -0.00 0.05 -0.01 -0.01 -0.00 0.00 -0.00 -0.07 -0.01 0.02 0.04 0.03 -0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 0.02 0.01 -0.06 0.01 0.01 -0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.03 0.03 0.00 -0.01 0.01 0.02 -0.05 0.00 0.01 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 0.01 -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 -0.01 0.00 -0.00 -0.00 0.02 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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.01 0.01 0.00 0.00 -0.00 0.11 0.00 -0.01 -0.23 -0.09 0.16 -0.21 0.09 -0.16 0.06 -0.08 0.17 0.20 -0.03 0.03 0.19 0.08 -0.20 -0.23 -0.06 0.16 -0.21 0.05 -0.07 -0.11 0.07 -0.16 0.14 0.08 -0.21 -0.20 -0.02 0.09 0.27 -0.11 0.22 -0.34 0.15 -0.30 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 -0.01 0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.02 -0.01 0.02 -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 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 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 -0.00 -0.00 0.00 -0.06 0.00 0.00 0.04 0.02 -0.05 -0.11 -0.05 0.13 0.15 0.09 -0.24 0.26 0.06 -0.17 -0.00 -0.14 0.32 -0.36 0.02 -0.00 -0.26 -0.04 0.15 -0.15 -0.10 0.27 0.35 -0.01 -0.03 0.01 0.15 -0.35 0.10 0.04 -0.10 0.11 0.04 -0.12 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 -0.29 0.04 0.06 0.23 -0.10 0.06 0.20 -0.02 -0.05 -0.13 0.21 -0.26 -0.14 0.03 0.02 -0.28 0.11 -0.04 0.13 -0.19 0.24 0.34 -0.06 -0.07 -0.35 -0.08 0.28 0.26 0.04 -0.13 -0.01 0.02 0.00 0.01 -0.02 -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 0.01 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 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.02 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.02 0.00 0.01 -0.02 -0.00 0.01 0.09 0.06 -0.03 0.07 -0.02 -0.09 0.00 0.02 -0.04 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.03 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.02 -0.00 -0.00 0.00 -0.03 -0.07 -0.02 -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 -0.14 0.78 0.14 0.08 -0.49 -0.09 0.05 -0.05 -0.01 0.02 0.02 0.01 -0.14 0.01 0.02 -0.14 0.02 -0.03 -0.13 -0.18 -0.05 -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 0.01 -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 -0.01 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 -0.01 -0.00 -0.04 0.04 -0.02 -0.00 -0.00 -0.00 0.17 -0.13 0.77 -0.12 0.09 -0.50 0.02 -0.01 -0.07 0.02 -0.01 0.01 -0.12 0.03 0.07 -0.09 0.08 0.07 -0.15 0.09 -0.10 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 0.01 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 0.01 -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 0.01 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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.05 0.16 0.29 0.67 -0.06 -0.55 0.03 -0.31 0.15 -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 0.04 -0.02 0.02 0.12 0.51 -0.32 -0.38 -0.40 -0.35 -0.18 0.10 0.38 0.00 -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 0.06 0.00 0.04 -0.04 0.04 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.05 0.03 0.04 0.04 0.03 0.02 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.01 -0.07 0.22 0.59 0.02 0.47 -0.41 0.37 -0.25 -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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 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 -0.01 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 -0.05 0.14 0.24 0.57 0.07 0.74 -0.05 0.15 -0.09 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.08 -0.00 0.14 0.58 -0.39 0.40 0.42 0.38 -0.03 -0.00 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 0.01 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 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 -0.01 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 -0.09 -0.09 0.26 0.65 -0.01 -0.54 0.45 -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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.04 -0.06 0.48 -0.43 0.75 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.04 0.06 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.01 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 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.05 0.05 -0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.04 0.06 -0.01 0.01 -0.15 0.20 -0.44 0.01 -0.01 0.03 -0.06 0.01 -0.01 -0.11 0.15 -0.32 0.65 -0.10 0.14 0.02 0.01 -0.02 -0.25 -0.09 0.25 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 0.01 -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 0.01 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.01 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.06 0.06 -0.04 0.03 0.07 0.14 -0.04 -0.36 0.01 0.77 -0.38 0.33 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 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 -0.04 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.03 -0.11 0.02 -0.03 -0.12 0.16 -0.35 -0.02 0.03 -0.06 -0.02 0.00 -0.01 0.24 -0.33 0.71 0.27 -0.04 0.06 -0.01 -0.01 0.02 0.19 0.07 -0.19 -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 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.07 0.01 0.03 -0.09 -0.28 -0.01 -0.24 0.22 0.74 -0.50 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 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 -0.06 -0.27 0.16 0.16 0.17 0.13 -0.38 0.20 0.79 -0.00 0.00 0.00 0.00 -0.00 -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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.06 -0.04 0.01 -0.01 0.20 -0.29 0.63 -0.01 0.01 -0.02 -0.05 0.01 -0.01 0.08 -0.11 0.24 0.52 -0.08 0.11 0.02 0.01 -0.02 -0.23 -0.08 0.22 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.01 0.00 -0.00 -0.00 0.01 -0.02 0.09 -0.02 0.02 0.05 -0.08 0.17 0.01 -0.01 0.02 -0.04 0.01 -0.01 -0.09 0.12 -0.27 0.40 -0.06 0.09 -0.05 -0.02 0.05 0.57 0.20 -0.57 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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.04 -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 -0.01 0.00 -0.00 0.00 -0.08 0.01 -0.02 0.00 -0.00 0.00 0.94 -0.17 0.20 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.04 -0.06 0.13 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.02 -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 -0.02 0.05 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.02 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 -0.05 -0.00 0.01 -0.01 0.06 -0.10 0.12 0.25 -0.59 0.74 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.19 0.10 -0.21 -0.03 0.05 -0.06 0.31 -0.58 0.66 -0.05 0.11 -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 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.06 -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 0.01 -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 0.06 0.03 -0.06 -0.61 -0.30 0.66 -0.01 0.02 -0.02 0.10 -0.19 0.21 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 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 -0.00 0.74 0.29 -0.60 -0.00 0.00 -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 0.04 -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 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 6 1 7 6 1 6 1 1 6 6 16 6 8 8 6 1 1 1 6 8 8 6 1 1 1 6 16 6 1 6 6 6 1 1 6 6 1 1 6 1 8 6 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 47 6 6 6 1 7 6 1 6 1 1 6 6 16 6 8 8 6 1 1 1 6 8 8 6 1 1 1 6 16 6 1 6 6 6 1 1 6 6 1 1 6 1 8 6 1 1 1 12.00000 12.00000 12.00000 1.00783 14.00307 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 12.00000 31.97207 12.00000 15.99491 15.99491 12.00000 1.00783 1.00783 1.00783 12.00000 15.99491 15.99491 12.00000 1.00783 1.00783 1.00783 12.00000 31.97207 12.00000 1.00783 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 15.99491 12.00000 1.00783 1.00783 1.00783 417.07047 0.99999 -0.00304 -0.0041 0.003 0.99996 -0.00885 0.00413 0.00884 0.99995 asymmetric 1 0.01316 0.00568 0.00492 0.27423 0.11827 0.10255 941291.7 25.17 33.04 51.62 64.94 78.45 92.93 100.46 102.60 139.27 146.99 151.59 173.60 181.60 191.82 207.40 220.14 237.37 259.07 280.02 297.01 313.69 328.62 344.25 358.16 369.37 392.52 402.96 432.00 469.27 492.44 548.13 555.36 603.45 609.30 630.21 682.94 742.48 745.36 764.12 788.12 813.27 846.07 885.03 913.25 916.22 965.37 1013.67 1032.25 1056.95 1099.53 1109.29 1116.86 1124.87 1136.97 1169.73 1203.64 1220.88 1229.33 1258.41 1285.67 1307.49 1321.48 1347.49 1371.55 1393.94 1440.31 1443.59 1450.85 1469.67 1501.17 1516.32 1534.98 1549.69 1592.56 1611.77 1627.38 1679.63 1683.33 1683.54 1685.54 1721.64 1725.88 1734.26 1736.04 1740.11 1778.85 1816.15 1849.04 1892.66 1906.48 1937.08 1940.44 1954.16 1974.50 1979.94 2093.32 2098.17 2101.57 2103.49 2107.03 2115.67 2117.86 2119.29 2125.43 2137.29 2179.76 2184.79 2237.43 2267.08 2278.36 2300.64 2326.97 2379.26 2438.04 2587.09 2642.23 4357.21 4382.12 4385.72 4493.11 4507.17 4512.90 4531.51 4553.55 4558.07 4564.14 4567.90 4572.13 4578.16 4598.01 4635.65 4660.32 4665.36 4692.40 4761.95 0.358519 0.386060 0.387004 0.298533 -1999.415185 -1999.387645 -1999.386700 -1999.475172 242.256 100.846 186.204 0.000 0.000 0.000 0.889 2.981 43.975 0.889 2.981 35.823 240.479 94.885 106.406 1 0.593 1.986 6.900 2 0.593 1.985 6.360 3 0.594 1.982 5.475 4 0.595 1.979 5.020 5 0.596 1.976 4.646 6 0.597 1.971 4.312 7 0.598 1.969 4.158 8 0.598 1.968 4.117 9 0.603 1.951 3.518 10 0.604 1.947 3.413 11 0.605 1.945 3.353 12 0.609 1.932 3.090 13 0.611 1.927 3.003 14 0.613 1.920 2.898 15 0.616 1.909 2.748 16 0.619 1.899 2.634 17 0.623 1.885 2.492 18 0.629 1.867 2.328 19 0.635 1.847 2.183 20 0.641 1.831 2.075 21 0.646 1.814 1.975 22 0.651 1.798 1.891 23 0.657 1.780 1.808 24 0.662 1.765 1.738 25 0.666 1.751 1.684 26 0.676 1.723 1.578 27 0.680 1.710 1.533 28 0.693 1.673 1.415 29 0.710 1.623 1.279 30 0.721 1.591 1.202 31 0.751 1.511 1.035 32 0.755 1.500 1.016 33 0.782 1.428 0.894 34 0.786 1.419 0.880 35 0.798 1.387 0.833 36 0.831 1.306 0.725 37 0.871 1.214 0.619 38 0.873 1.210 0.614 39 0.886 1.181 0.585 40 0.903 1.145 0.549 41 0.921 1.106 0.513 42 0.945 1.057 0.471 43 0.975 1.000 0.424 0.390732e+28 27.591878 63.532648 0.775548e+12 11.889608 27.376835 0.100000e+01 0.000000 0.000000 0.334787e+09 8.524768 19.629004 0.150488e+08 7.177502 16.526809 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9042 -2.7217 -4.2610 5.1363 -134.6398 -176.3863 -188.0863 -10.9268 -7.5494 -2.0930 31.7310 -10.0155 -21.7155 -10.9268 -7.5494 -2.0930 -131.6554 -5.4411 -51.7399 -36.9174 -37.3010 -21.0014 12.7374 -21.1529 8.5634 -7.2071 -7970.5646 -3404.8433 -1843.9321 -263.8904 -51.1498 -243.8236 -58.3388 -3.8064 -9.1537 -1974.1512 -1882.2175 -819.4671 89.4322 -56.8901 21.7259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1999.7737045 4.794E-9 1.688E-6 0.3585191 0.38606 -6.3504884,13.8116876,-7.4611992,-10.3347023,10.454685,-13.2950919 C01 [X(C20H19N1O5S2)] 1.0542443 0.6175343 -1.6095735 -0.0209021 0.2662761 -0.2305985 -0.1042353 -0.4020551 0.3474723 0.159064 0.5347699 -0.3197055 0.1342396 -0.03044 -0.0866134 0.0284514 0.6254032 -0.2647233 -0.6176619 -0.2308613 0.3677721 0.2642186 -0.5976814 0.2790789 -0.3605739 1.5420414 -0.5411187 -0.2780307 -0.4169489 0.5511613 0.0717445 -0.031813 0.0841658 0.0230205 0.0763949 0.0338349 0.0684811 0.0375245 0.0977183 -0.1798399 0.2044992 -0.0188584 0.3561141 -0.3783279 -0.0831346 0.1382862 0.2271815 -0.3390696 -0.0980501 0.0829197 0.0988379 0.2812645 -0.5306878 -0.010267 0.2573467 -0.0031665 -0.1758885 0.1072539 0.0390371 -0.063094 0.0207525 0.0789916 -0.0149885 -0.0333395 -0.0005072 0.0522213 0.1219766 -0.2124304 0.0613268 -0.2072185 0.2783134 -0.022599 0.1401088 -0.3613184 0.2047507 0.0976522 -0.0219793 -0.0124339 0.0063093 0.0509383 -0.0224673 -0.0133603 -0.0001954 0.0957941 0.1094194 0.0411869 -0.0048911 0.003805 0.0621766 -0.0069166 -0.0097953 -0.0249123 0.0706621 -1.2615145 0.0186567 -0.0109926 -0.6068456 0.4125786 -0.0657688 -0.1580664 -0.0469139 -0.045609 1.2705222 -0.0864343 -0.0992464 0.6641563 -0.3875976 0.0190194 -0.0125146 -0.1146663 -0.074519 -0.6989085 0.2174957 0.0690699 0.1919874 -0.2920355 -0.2561819 -0.2712647 -0.1168618 -0.1050599 0.5099549 -0.22853 -0.1837105 -0.4720931 1.9828942 -0.2338926 0.0879965 -0.6591707 1.4438164 -0.4357726 0.1940163 0.1457009 0.274769 -1.0224905 -0.1534098 0.1100472 -0.0017868 -0.7955264 -0.2955792 0.171658 0.0173179 0.2400903 -1.4900789 0.5113329 -0.0858708 0.8083214 -0.9371934 0.2930819 -0.1791137 0.0584041 -0.14814 0.9769214 -0.2759294 0.0314355 -0.1677984 0.3146648 0.0006232 -0.0305918 -0.0579476 0.0031367 -0.0839964 0.0421852 -0.0588625 -0.0791624 0.01544 -0.0913968 0.0684985 -0.0054127 -0.0100097 -0.040354 0.0560206 0.0528178 -0.0151123 0.0532982 0.0710033 0.0013801 0.026951 0.016703 -0.0047312 0.0248981 0.0096232 0.0898385 -0.0659655 2.5088445 -0.2292858 0.1925762 -0.6753218 1.4672308 -0.3973754 0.4044529 -0.397164 0.4297242 -1.266015 -0.1468485 -0.0003519 -0.2034393 -0.7991839 0.1471708 0.0101008 0.1113894 -0.3363292 -1.460466 0.4969924 -0.2516879 0.962848 -1.1194074 0.328271 -0.4382342 0.3362246 -0.3515179 1.0746559 -0.3446452 0.1602416 -0.2360193 0.332111 -0.0502273 0.1165274 -0.0482355 0.274367 -0.0872366 0.0661245 -0.0122259 -0.0165804 0.0604385 0.0291253 0.0720791 -0.0017606 -0.056585 -0.0746618 0.0590167 -0.0340299 -0.0546086 0.0095351 -0.0814788 -0.0463437 -0.0408005 -0.0085952 0.0100439 0.0040666 -0.0033024 0.0776135 -0.0790763 0.0571664 -0.022998 0.0502112 0.0557519 0.5271517 -0.2376913 0.6757512 -0.5640992 0.6644643 0.0554083 0.7261693 0.4482923 0.9604136 -0.6493929 -0.0695185 -0.2991487 -0.0487527 -0.5203696 -0.0429833 -0.236373 0.0781503 -1.1520487 -0.6046172 0.0953578 -0.484592 0.31651 -0.2503788 0.4900893 -0.3499559 -0.0344546 -0.5175526 0.045403 0.0537924 -0.0442626 0.0724281 -0.0423233 -0.0609709 -0.0335345 -0.0178706 -0.0031786 0.3759027 -0.1087669 0.3747723 -0.0431961 0.0070138 -0.1492885 0.7332692 -0.2709489 0.738671 -0.155501 -0.0284129 0.0094381 -0.1657601 -0.0443116 -0.1340678 -0.35233 0.0881735 -0.3426368 -0.3100513 0.0000101 -0.1957419 0.0978228 -0.0908923 0.2742129 -0.2347844 0.1147955 -0.1979506 0.0508238 0.0653185 0.001827 0.0592574 0.0223179 -0.0059822 0.0689698 -0.0185715 0.0845669 0.101383 0.0021485 -0.0137581 0.0315445 0.0191068 -0.0598276 0.0186164 -0.0766523 -0.0223975 -0.0439964 -0.0788372 0.0104287 0.0063996 0.0376199 0.1372195 0.1712849 0.0538289 0.1446781 0.0201118 -0.133899 0.0923609 -0.1686536 0.0504482 -0.0020598 0.1536658 -0.019258 0.1755566 0.0907634 0.0352833 0.022748 0.0100189 -0.0004489 -0.0978656 -0.0268173 -0.0713484 -0.0374905 0.0317985 0.0894793 -0.0287427 0.1244116 -0.0474139 0.0344998 -0.0330581 0.0117228 0.0606035 -0.1851333 -0.0116085 0.0457089 0.0207808 -0.1094908 -0.0532084 -0.1528541 0.0575272 -0.1855335 0.0547306 0.0346431 -0.0759263 0.0365185 0.0728629 0.0197779 -0.0882361 0.0186136 -0.0719306 -0.3398303 0.6159658 -0.3992743 0.2111481 -1.5341905 0.67847 -0.0901833 0.4964147 -0.6390669 0.2624879 -0.2432234 0.1723701 -0.099036 0.4334599 -0.1839181 0.1097627 -0.5061103 0.669032 -0.038009 0.0046302 0.0781731 0.0333873 0.0510077 -0.0271 0.0202211 0.108271 -0.0905431 0.0279787 0.0587567 -0.0373327 -0.0367294 0.0320655 -0.0240592 -0.0132635 0.0802898 -0.0309876 0.0631048 0.0645409 -0.0230725 0.0500634 -0.0764938 0.035636 -0.0025934 -0.0089828 0.0422172 309.8964478|-57.714422|307.5156039|65.3385077|-39.8276705|285.5986628 0.000002820 -0.000002394 0.000002889 -0.000000919 0.000001039 -0.000002281 -0.000000806 0.000000867 -0.000002511 -0.000000972 -0.000000077 -0.000000181 -0.000002414 0.000002635 0.000001463 0.000000129 -0.000000610 -0.000001048 -0.000000625 -0.000000234 0.000000008 0.000001610 -0.000000570 -0.000000136 -0.000000538 -0.000000765 -0.000000362 0.000001558 0.000000117 -0.000001165 -0.000000569 -0.000003449 -0.000000496 -0.000003182 0.000001051 0.000001773 0.000000345 -0.000004899 -0.000004339 0.000001088 0.000002549 0.000000483 -0.000001032 -0.000000800 -0.000000349 0.000001532 0.000001801 -0.000000220 -0.000001723 -0.000001592 0.000000473 -0.000000414 0.000000243 0.000000853 -0.000000450 -0.000000040 0.000000686 -0.000000337 0.000000214 0.000000772 0.000001077 0.000003422 -0.000000969 -0.000000480 -0.000004157 -0.000000079 0.000000052 -0.000001935 0.000000024 -0.000001420 0.000000371 -0.000001724 -0.000000278 -0.000001433 -0.000000748 0.000000039 -0.000000961 -0.000000250 -0.000000320 -0.000000555 0.000000132 0.000000063 0.000008344 0.000007615 0.000002467 0.000000902 -0.000003355 0.000001636 -0.000002902 -0.000002289 0.000000638 0.000001303 0.000000131 0.000000690 -0.000000242 0.000000550 0.000000067 0.000000849 0.000001734 -0.000000298 0.000001571 0.000000941 -0.000000045 0.000000030 0.000000263 0.000000687 0.000000686 0.000000212 -0.000001158 0.000000704 -0.000000239 -0.000000282 0.000000819 0.000001335 -0.000000726 0.000000026 0.000000887 0.000000323 0.000000315 0.000000360 0.000000262 -0.000000529 0.000000254 -0.000000559 0.000000388 0.000000793 -0.000000103 -0.000002249 0.000001499 0.000001102 0.000000640 -0.000003090 -0.000000071 -0.000000433 -0.000000449 0.000000614 -0.000000190 0.000000631 0.000000921 0.000000132 -0.000000481 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9176,3.0067,.328;1.4291,1.7674,.6618;.2873,3.1981,-.9107;1.9614,1.5635,1.5831;1.3241,.7335,-.2242;.2654,2.1306,-1.8421;-.2021,2.2145,-2.8192;.7696,.9185,-1.4497;.7352,.0348,-2.0851;.9716,3.8303,1.0383;1.7437,-.5912,.1413;.8169,-1.5877,.2665;-.9033,-1.4111,.3622;1.246,-3.038,.2552;1.5886,-3.6078,-.7494;1.1206,-3.5999,1.455;1.4876,-4.9768,1.5416;.8754,-5.5864,.8605;2.5471,-5.109,1.2743;1.3149,-5.2725,2.5829;3.2026,-.7157,.3191;3.981,.1941,.1282;3.5708,-1.9344,.7435;4.971,-2.1565,.8961;5.4936,-2.0204,-.0624;5.396,-1.4572,1.631;5.0775,-3.1904,1.2448;-1.18,.2738,1.1033;-.3991,.5511,2.5847;-2.0398,1.1357,.4651;-2.2632,2.0065,1.0894;-2.6454,1.211,-.8557;-2.4721,.3033,-1.9295;-3.4275,2.3637,-1.1253;-1.896,-.6077,-1.7794;-3.584,3.0853,-.3194;-3.0277,.5485,-3.1853;-3.9853,2.604,-2.3781;-2.8697,-.1778,-3.9872;-4.5849,3.5043,-2.5377;-3.784,1.6995,-3.428;-4.2203,1.8821,-4.4126;-.2342,4.3986,-1.1487;-.8337,4.6732,-2.411;-.0935,4.588,-3.2236;-1.6832,3.9998,-2.6008;-1.1921,5.708,-2.3551; Gaussian 16 22-Oct-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 135 C1[X(C20H19NO5S2)] RB3LYP def2TZVP SP #P B3LYP/def2tzvp geom=check EmpiricalDispersion=GD3BJ SCRF=(SMD,Solvent=Tetrahydrofuran) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9176,3.0067,.328;1.4291,1.7674,.6618;.2873,3.1981,-.9107;1.9614,1.5635,1.5831;1.3241,.7335,-.2242;.2654,2.1306,-1.8421;-.2021,2.2145,-2.8192;.7696,.9185,-1.4497;.7352,.0348,-2.0851;.9716,3.8303,1.0383;1.7437,-.5912,.1413;.8169,-1.5877,.2665;-.9033,-1.4111,.3622;1.246,-3.038,.2552;1.5886,-3.6078,-.7494;1.1206,-3.5999,1.455;1.4876,-4.9768,1.5416;.8754,-5.5864,.8605;2.5471,-5.109,1.2743;1.3149,-5.2725,2.5829;3.2026,-.7157,.3191;3.981,.1941,.1282;3.5708,-1.9344,.7435;4.971,-2.1565,.8961;5.4936,-2.0204,-.0624;5.396,-1.4572,1.631;5.0775,-3.1904,1.2448;-1.18,.2738,1.1033;-.3991,.5511,2.5847;-2.0398,1.1357,.4651;-2.2632,2.0065,1.0894;-2.6454,1.211,-.8557;-2.4721,.3033,-1.9295;-3.4275,2.3637,-1.1253;-1.896,-.6077,-1.7794;-3.584,3.0853,-.3194;-3.0277,.5485,-3.1853;-3.9853,2.604,-2.3781;-2.8697,-.1778,-3.9872;-4.5849,3.5043,-2.5377;-3.784,1.6995,-3.428;-4.2203,1.8821,-4.4126;-.2342,4.3986,-1.1487;-.8337,4.6732,-2.411;-.0935,4.588,-3.2236;-1.6832,3.9998,-2.6008;-1.1921,5.708,-2.3551; chk=int_5_ome_opt.chk nproc=16 mem=44GB #P B3LYP/def2tzvp geom=check EmpiricalDispersion=GD3BJ SCRF=(SMD,Solve 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,72=20,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 spe Redundant internal coordinates found in file. (old form). 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 12 12 12 1 14 12 1 12 1 1 12 12 32 12 16 16 12 1 1 1 12 16 16 12 1 1 1 12 32 12 1 12 12 12 1 1 12 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 31.9720718 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 31.9720718 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 0 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 13.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 13.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1134 A 994 A 994 1616 1134 109 109 3112.5092621376 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.1286210610 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0.000000 1.381688 0.000000 1.402933 2.413186 0.000000 2.178958 1.083375 3.419604 0.000000 2.374431 1.365636 2.760600 2.088348 0.000000 2.429413 2.784847 1.416882 3.863887 2.385454 0.000000 3.433048 3.870100 2.202109 4.948151 3.355094 1.086419 0.000000 2.746360 2.369344 2.391566 3.321741 1.357800 1.370110 2.121098 0.000000 3.832517 3.320918 3.403829 4.158806 2.073130 2.161440 2.483560 1.088957 0.000000 1.088909 2.146314 2.160206 2.532792 3.362812 3.418213 4.343774 3.835246 4.921051 0.000000 3.696275 2.435726 4.193683 2.601640 1.436797 3.677964 4.519133 2.399919 2.523108 4.577150 0.000000 4.595990 3.433358 4.956890 3.601873 2.426112 4.309974 5.001617 3.037884 2.858178 5.474920 1.366694 0.000000 4.778546 3.953841 4.927823 4.306422 3.147174 4.332270 4.874230 3.392468 3.280972 5.607580 2.779928 1.731872 0.000000 6.054129 4.826069 6.416255 4.842403 3.802649 5.663457 6.256006 4.334521 3.896217 6.918277 2.499553 1.512502 2.697747 0.000000 6.735194 5.559612 6.931085 5.685166 4.380894 5.989469 6.433456 4.652836 3.972570 7.674731 3.149172 2.389146 3.502909 1.204613 0.000000 6.705133 5.434322 7.245962 5.232920 4.651756 6.666337 7.336522 5.382960 5.088393 7.443348 3.341571 2.356597 3.175069 1.330716 2.253441 0.000000 8.095376 6.801606 8.618851 6.557555 5.979305 7.966068 8.578240 6.649705 6.231841 8.836572 4.610866 3.682638 4.452156 2.339248 2.670741 1.427640 0.000000 8.609681 7.377229 8.980556 7.267827 6.427905 8.199213 8.692179 6.903745 6.347759 9.418819 5.120820 4.042927 4.565596 2.645301 2.648562 2.087956 1.100094 0.000000 8.331615 6.993539 8.881959 6.705219 6.154294 8.205441 8.828794 6.849141 6.405282 9.080125 4.726466 4.050756 5.139185 2.649570 2.695841 2.084408 1.100598 1.787040 0.000000 8.590011 7.298191 9.220244 6.938869 6.629571 8.688336 9.356183 7.408624 7.091810 9.239296 5.297129 4.380788 4.976151 3.227316 3.734933 2.026714 1.096117 1.805043 1.804756 0.000000 4.367882 3.070649 5.032877 2.886739 2.433948 4.625945 5.479660 3.423323 3.525856 5.114821 1.474955 2.540683 4.164651 3.037361 3.480038 3.734075 4.753174 5.425119 4.543446 5.426995 0.000000 4.163604 3.045075 4.873096 2.840945 2.733914 4.630096 5.501559 3.650761 3.931867 4.806984 2.371170 3.634032 5.146714 4.235967 4.576950 4.933232 5.912146 6.602647 5.611845 6.558773 1.212516 0.000000 5.623749 4.277437 6.313478 3.940797 3.619542 5.842459 6.643772 4.560237 4.463093 6.330408 2.346218 2.816324 4.520679 2.619354 2.992989 3.046848 3.772656 4.540427 3.377560 4.428899 1.341906 2.253305 0.000000 6.588789 5.291227 7.339871 4.834050 4.786088 6.929599 7.724593 5.710571 5.624203 7.201220 3.665388 4.239893 5.945424 3.881145 4.031670 4.149798 4.528185 5.342143 3.838671 5.091277 2.352847 2.663680 1.425925 0.000000 6.809156 5.602875 7.420121 5.294191 4.999441 6.908826 7.614096 5.733964 5.563966 7.476041 4.018148 4.708178 6.439851 4.379285 4.270888 4.890766 5.230724 5.907162 4.473000 5.918970 2.663857 2.688552 2.086638 1.100162 0.000000 6.456073 5.203253 7.364173 4.574219 4.982057 7.159421 8.038869 6.044715 6.144813 6.919865 4.038341 4.779932 6.426020 4.649151 4.978732 4.785530 5.260374 6.170864 4.645372 5.667293 2.661165 2.643350 2.084931 1.099898 1.787256 0.000000 7.520016 6.183122 8.270803 5.694236 5.625198 7.810155 8.579223 6.534708 6.351898 8.135856 4.368956 4.656057 6.301987 3.960162 4.040230 3.983533 4.020729 4.852352 3.175632 4.503557 3.239804 3.728859 2.024677 1.096339 1.803029 1.804109 0.000000 3.531286 3.038598 3.842012 3.429545 2.871264 3.769873 4.484227 3.276287 3.727014 4.157190 3.197158 2.855360 1.861382 4.192020 5.115076 4.519075 5.905715 6.214915 6.549410 6.259026 4.560898 5.252973 5.251218 6.616959 7.152553 6.820495 7.153838 0.000000 3.585632 2.918770 4.438024 2.756816 3.300387 4.746851 5.657519 4.216261 4.833196 3.876006 3.444776 3.380425 3.007305 4.584169 5.688831 4.562492 5.933418 6.501175 6.514083 6.070586 4.439645 5.034645 5.032622 6.246624 6.952945 6.206964 6.766635 1.697430 0.000000 3.502251 3.531439 3.400301 4.176429 3.457344 3.409822 3.915048 3.406796 3.926334 4.081389 4.171641 3.951909 2.790862 5.316139 6.094379 5.778808 7.139010 7.337700 7.790465 7.536921 5.561737 6.103385 6.401718 7.757351 8.184867 7.960828 8.365429 1.374603 2.743445 0.000000 3.420165 3.724618 3.453349 4.276311 4.026765 3.873325 4.423628 4.102195 4.791112 3.713827 4.868477 4.804403 3.749421 6.201405 7.052450 6.558593 7.939749 8.219151 8.590844 8.247242 6.154596 6.572595 7.048745 8.348718 8.815321 8.423408 8.995426 2.043438 2.798008 1.094443 0.000000 4.161766 4.383325 3.542922 5.224377 4.047701 3.207972 3.291181 3.478524 3.784559 4.850778 4.848349 4.591248 3.375497 5.867853 6.415516 6.532004 7.817839 7.845136 8.452303 8.339325 6.268323 6.775818 7.147831 8.509897 8.792852 8.829910 9.133902 2.619805 4.161448 1.454958 2.135948 0.000000 4.888215 4.906893 4.127029 5.795000 4.183855 3.292507 3.097950 3.334256 3.222282 5.753802 4.781423 4.383577 3.263805 5.455465 5.760114 6.292649 7.457085 7.326565 8.046735 8.111289 6.188493 6.774173 6.976291 8.332753 8.505187 8.813863 8.903907 3.296670 4.973577 2.571731 3.472464 1.416660 0.000000 4.626533 5.209141 3.813393 6.084003 5.103647 3.769007 3.646210 4.450698 4.865418 5.116971 6.089082 5.963639 4.778417 7.275005 7.807725 7.931392 9.227867 9.255348 9.863776 9.723791 7.451659 7.820757 8.422633 9.749472 9.996754 10.002498 10.430730 3.792770 5.120573 2.441845 2.527430 1.418772 2.409256 0.000000 5.041976 4.759919 4.472795 5.558769 3.819276 3.489096 3.451838 3.089246 2.725713 5.988178 4.115522 3.536374 2.493519 4.463043 4.712136 5.339924 6.447310 6.279924 7.023415 7.148458 5.514685 6.230722 6.165311 7.530822 7.716877 8.094852 8.027881 3.098327 4.756987 2.845716 3.898559 2.173132 1.088274 3.406207 0.000000 4.548573 5.275471 3.917864 6.056942 5.443342 4.248305 4.294765 4.992594 5.574792 4.811604 6.489504 6.445781 5.279071 7.820127 8.469825 8.365017 9.704768 9.822233 10.357427 10.113133 7.804743 8.111061 8.804399 10.106530 10.418108 10.250806 10.809870 3.963286 4.999938 2.607791 2.212024 2.163683 3.401189 1.093022 4.314985 0.000000 5.826796 6.012412 4.814963 6.975601 5.266997 3.892560 3.300597 4.191521 3.953970 6.678577 5.927271 5.590999 4.575847 6.554801 6.672271 7.479996 8.559304 8.321060 9.109023 9.274426 7.259242 7.760666 8.070964 9.378421 9.432111 9.908547 9.964981 4.677773 6.340552 3.827050 4.580763 2.451972 1.394970 2.774606 2.143380 3.867604 0.000000 5.614567 6.265497 4.556501 7.220572 6.027308 4.310478 3.828780 5.129494 5.382338 6.143790 7.027004 6.901095 5.755791 8.132246 8.503376 8.902297 10.138331 10.059673 10.747197 10.711801 8.364330 8.692066 9.350688 10.658250 10.798019 10.980684 11.350581 5.041751 6.457880 3.744886 3.917400 2.460340 2.789991 1.392273 3.877932 2.151951 2.406999 0.000000 6.565509 6.623955 5.552372 7.576265 5.707817 4.445150 3.768790 4.570058 4.081484 7.488412 6.204816 5.802794 4.930045 6.566431 6.490354 7.566411 8.519658 8.171818 9.018962 9.307681 7.463696 8.000478 8.181973 9.446610 9.420382 10.075869 9.980389 5.382587 7.058696 4.715655 5.559790 3.433027 2.150330 3.867984 2.450959 4.960998 1.093449 3.401863 0.000000 6.223942 7.030088 5.145853 7.975089 6.924382 5.088900 4.577399 6.044891 6.367544 6.615805 8.000159 7.935471 6.791573 9.197962 9.586054 9.948086 11.200286 11.135689 11.814652 11.749943 9.306788 9.562453 10.337357 11.625479 11.756967 11.900169 12.348683 5.940242 7.244424 4.593957 4.559601 3.442388 3.883316 2.153076 4.971279 2.469510 3.403078 1.093426 4.312923 0.000000 6.158015 6.626261 5.015816 7.624887 6.106622 4.370230 3.669664 5.025816 4.999770 6.863203 6.967317 6.754478 5.686832 7.830155 8.012947 8.716776 9.851921 9.653253 10.418734 10.523232 8.287778 8.672309 9.203215 10.498425 10.546987 10.946740 11.147798 5.417167 6.994896 4.303020 4.776380 2.855098 2.432252 2.422954 3.406658 3.409374 1.398438 1.400338 2.161755 2.165943 0.000000 7.080668 7.594635 5.857810 8.617615 7.042965 5.176023 4.335435 5.882732 5.778141 7.775819 7.901004 7.701101 6.681847 8.710762 8.792167 9.643998 10.727474 10.466653 11.270083 11.435234 9.178133 9.525271 10.092186 11.356649 11.336411 11.838506 12.007802 6.500396 8.083033 5.394770 5.841048 3.947433 3.422679 3.415707 4.305249 4.313585 2.169575 2.171559 2.499731 2.505900 1.092342 0.000000 2.333368 3.601104 1.330350 4.507941 4.088601 2.423718 2.749913 3.634446 4.567174 2.561237 5.520405 6.240523 6.040210 7.711429 8.221003 8.520039 9.904634 10.245403 10.198114 10.481198 6.334280 6.089075 7.626610 8.616579 8.671334 8.585847 9.567521 4.793783 5.363702 4.063396 3.853354 4.007535 4.731748 3.786613 5.312497 3.692408 5.174451 4.336245 5.995583 4.653821 5.008155 5.733660 0.000000 3.653257 4.796494 2.384013 5.782391 4.996033 2.827874 2.571208 4.194337 4.907371 3.983380 6.393120 7.006643 6.686946 8.420077 8.786584 9.338616 10.683419 10.903357 10.986508 11.334603 7.265436 7.049258 8.544636 9.553914 9.505572 9.629609 10.495010 5.641382 6.491388 4.715989 4.626856 4.205685 4.691731 3.703323 5.423600 3.802709 4.735667 3.770353 5.492042 3.931172 4.310647 4.823454 1.424148 0.000000 4.016970 5.036866 2.725056 6.039381 5.085590 2.841849 2.410138 4.166091 4.765891 4.457800 6.443738 7.151809 7.035832 8.488350 8.724769 9.508085 10.802408 11.006146 11.010658 11.529407 7.179422 6.866014 8.467898 9.386636 9.213002 9.499752 10.354208 6.205981 7.079960 5.414090 5.474789 4.849989 5.068596 4.523888 5.685892 4.782895 4.992826 4.449436 5.568054 4.670950 4.690956 5.076022 2.088220 1.102481 0.000000 4.040822 5.031378 2.717019 6.060028 5.036016 2.804780 2.329989 4.103094 4.672824 4.507766 6.351422 6.759589 6.218184 8.140521 8.485735 9.059018 10.382356 10.508155 10.764839 11.037877 7.391453 7.349466 8.602499 9.716336 9.705312 9.889511 10.592254 5.277925 6.358622 4.210664 4.234066 3.427549 3.838843 2.810041 4.684925 3.107130 3.749721 2.701387 4.558741 2.944376 3.223157 3.768778 2.089838 1.100578 1.805839 0.000000 4.352793 5.612591 3.251866 6.529276 5.968149 3.896899 3.660682 5.254272 5.997707 4.441022 7.384569 8.008561 7.625620 9.447335 9.853706 10.320029 11.684683 11.923858 12.006769 12.298023 8.229827 7.958126 9.523278 10.507409 10.473030 10.518217 11.465199 6.441404 7.185046 5.438581 5.168506 4.958143 5.570510 4.206424 6.380852 4.091975 5.538905 4.175862 6.334165 4.049831 4.892601 5.295367 2.021763 1.096538 1.793251 1.794380 0.000000 C20H19NO5S2 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 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.301,-2.5216,.8879;-.0013,-2.0727,.7802;2.269,-2.1032,-.0375;-.8036,-2.3881,1.4363;-.3411,-1.2264,-.2363;1.8705,-1.2911,-1.128;2.5688,-.9369,-1.8811;.5708,-.8597,-1.1731;.2025,-.1855,-1.9448;1.5884,-3.1745,1.7106;-1.6575,-.6548,-.3058;-1.8248,.6902,-.1303;-.6707,1.8143,.5053;-3.0997,1.3682,-.5803;-3.3498,1.5809,-1.7393;-3.8447,1.7551,.4522;-5.0651,2.421,.1275;-4.8678,3.3319,-.4569;-5.7176,1.7599,-.4628;-5.538,2.6724,1.0839;-2.7114,-1.6442,-.5983;-2.4892,-2.8173,-.8099;-3.943,-1.1117,-.5749;-5.0198,-1.9901,-.8945;-4.9047,-2.3932,-1.9117;-5.0578,-2.83,-.1854;-5.9332,-1.3877,-.8244;.4123,.8122,1.64;-.4085,-.0532,2.8478;1.7756,.8964,1.486;2.2985,.4193,2.3208;2.6766,1.382,.452;2.32,1.9535,-.7943;4.0628,1.1844,.6807;1.273,2.1448,-1.0213;4.375,.7472,1.6326;3.2855,2.2821,-1.746;5.0252,1.5178,-.2685;2.9676,2.7211,-2.6957;6.0827,1.3515,-.0458;4.6449,2.0649,-1.5002;5.3956,2.3296,-2.2482;3.516,-2.5253,.154;4.5315,-2.1843,-.7844;4.3049,-2.6054,-1.7778;4.6549,-1.093,-.8552;5.4564,-2.6336,-.4033; 0.2742332 0.1182662 0.1025537 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1115 1113 1114 1115 1115 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2000.74514160343 -2000.91710272121 -0.171961117780 -2001.30397574512 -0.386873023906 -2001.40282482075 -0.098849075630 -2001.42392784513 -0.021103024384 -2001.42498096920 -0.001053124069 -2001.42506818316 -0.000087213964 -2001.42508274558 -0.000014562415 -2001.42508468019 -0.000001934611 -2001.42508492283 -0.000000242640 -2001.42508494469 -0.000000021854 -2001.42508494998 -0.000000005298 -2001.42508495037 -0.000000000387 -2001.42508495061 -0.000000000236 -2001.42508495 14 1.993742080200e+03 -1.092979279894e+04 3.822253577021e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5905580032 LenX= 5902980161 LenY= 5901693071 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT12684.100S 2026-10-22T11:59:37.000 -88.88356 -88.78397 -19.19052 -19.18508 -19.18175 -19.13003 -19.12401 -14.42209 -10.32322 -10.31687 -10.28185 -10.25292 -10.25269 -10.25191 -10.24663 -10.22908 -10.22471 -10.22469 -10.22436 -10.20354 -10.20122 -10.18892 -10.17556 -10.17527 -10.17313 -10.17263 -10.17159 -10.16786 -7.95947 -7.86219 -5.92257 -5.91844 -5.91489 -5.82543 -5.82023 -5.81809 -1.12690 -1.11985 -1.10511 -1.04022 -1.03835 -1.02475 -0.87088 -0.85747 -0.83683 -0.80805 -0.80366 -0.76964 -0.75107 -0.74309 -0.74200 -0.72876 -0.70791 -0.68239 -0.66128 -0.65667 -0.63177 -0.60479 -0.60063 -0.59018 -0.58282 -0.55980 -0.55323 -0.54717 -0.54187 -0.52656 -0.50565 -0.49485 -0.49284 -0.49200 -0.48944 -0.48923 -0.48152 -0.47112 -0.46284 -0.45724 -0.45507 -0.44532 -0.44145 -0.43546 -0.42591 -0.41950 -0.41655 -0.40931 -0.40577 -0.40433 -0.39667 -0.38347 -0.37946 -0.37438 -0.36753 -0.36399 -0.36125 -0.35495 -0.34678 -0.33346 -0.32545 -0.32231 -0.31871 -0.31306 -0.30224 -0.29681 -0.29405 -0.28223 -0.25856 -0.25494 -0.23589 -0.19801 -0.17828 -0.08716 -0.06614 -0.04785 -0.03492 -0.01545 -0.01303 0.01582 0.03359 0.04279 0.04636 0.05175 0.05640 0.06143 0.06384 0.07047 0.07268 0.07796 0.08080 0.08304 0.09115 0.09451 0.09879 0.10180 0.10370 0.10746 0.11207 0.11326 0.11647 0.12169 0.12480 0.12798 0.13361 0.13638 0.14088 0.14509 0.15066 0.15189 0.16507 0.16893 0.17416 0.17635 0.18059 0.19050 0.19276 0.19788 0.20129 0.20328 0.20872 0.21147 0.21659 0.22275 0.22330 0.22777 0.23146 0.23317 0.23904 0.24162 0.24473 0.24712 0.24861 0.25693 0.26017 0.26522 0.26938 0.27314 0.27725 0.28068 0.28093 0.28593 0.28822 0.29193 0.29623 0.30073 0.30232 0.30419 0.30897 0.31171 0.31798 0.31927 0.32482 0.32833 0.33221 0.33510 0.34264 0.34480 0.34748 0.35072 0.35130 0.35774 0.36052 0.36318 0.36568 0.37400 0.38042 0.38156 0.38556 0.38682 0.39252 0.39787 0.40057 0.40142 0.40951 0.41340 0.41698 0.41784 0.42142 0.42358 0.42623 0.42923 0.43446 0.43683 0.44229 0.44308 0.44389 0.44818 0.44950 0.45630 0.45698 0.46103 0.46598 0.46711 0.47152 0.47540 0.47755 0.47881 0.48304 0.48908 0.49427 0.50197 0.50371 0.50577 0.50827 0.51313 0.51788 0.52338 0.52489 0.52974 0.53087 0.53178 0.53849 0.55012 0.55295 0.55343 0.56149 0.56302 0.56380 0.57682 0.58087 0.58906 0.59337 0.59873 0.60363 0.61135 0.61365 0.61985 0.62293 0.63646 0.63916 0.64169 0.64394 0.64927 0.65439 0.66063 0.66673 0.66953 0.67232 0.67953 0.68500 0.68717 0.69059 0.69383 0.70050 0.70278 0.71185 0.71303 0.72283 0.72912 0.73397 0.73767 0.74142 0.74561 0.74959 0.75815 0.76208 0.76763 0.77474 0.77714 0.78059 0.78606 0.79281 0.79860 0.80247 0.81541 0.81612 0.82245 0.82400 0.82773 0.82910 0.83112 0.84185 0.84417 0.84762 0.85017 0.85936 0.86726 0.86781 0.87498 0.88777 0.89028 0.89667 0.91277 0.91525 0.92000 0.92328 0.92486 0.93191 0.93749 0.94335 0.94880 0.95545 0.96624 0.96782 0.97925 0.98657 0.99216 0.99677 0.99847 1.00883 1.01379 1.01815 1.02821 1.03744 1.04478 1.04563 1.05545 1.05938 1.06275 1.06975 1.07305 1.08545 1.08910 1.09518 1.09723 1.10016 1.10992 1.11512 1.11832 1.12976 1.13496 1.14681 1.15899 1.16433 1.17010 1.17105 1.17771 1.18516 1.19881 1.20150 1.20696 1.21501 1.22556 1.22791 1.23177 1.24448 1.24989 1.25223 1.27054 1.27080 1.27474 1.27864 1.28907 1.29159 1.29389 1.29599 1.30733 1.30952 1.31427 1.32042 1.33524 1.35014 1.35577 1.36543 1.36679 1.37922 1.38631 1.39625 1.40668 1.41952 1.42535 1.43081 1.43924 1.44874 1.45456 1.46391 1.46857 1.47239 1.47567 1.47800 1.48409 1.49386 1.49527 1.49752 1.50030 1.50401 1.50838 1.51658 1.52047 1.52095 1.52275 1.52845 1.53465 1.53616 1.54029 1.54520 1.55350 1.55658 1.56150 1.56647 1.57172 1.58252 1.58523 1.59162 1.59484 1.60026 1.60277 1.60594 1.61249 1.61744 1.62247 1.62307 1.63211 1.64303 1.64579 1.65020 1.65361 1.65789 1.66306 1.67117 1.68002 1.68634 1.69216 1.69492 1.70376 1.70561 1.70694 1.71483 1.71957 1.72009 1.72256 1.72762 1.73034 1.73488 1.74389 1.74976 1.75255 1.76111 1.76521 1.76706 1.78161 1.79214 1.79388 1.80946 1.81231 1.82681 1.83101 1.83379 1.83994 1.84390 1.85549 1.85737 1.86362 1.87597 1.88276 1.89056 1.89384 1.90289 1.90918 1.91467 1.92234 1.92547 1.93184 1.93628 1.94182 1.95027 1.95464 1.96258 1.96781 1.97355 1.98085 1.98594 1.98867 1.99697 1.99830 2.00776 2.01000 2.01291 2.01741 2.02403 2.02879 2.03980 2.04912 2.05164 2.06554 2.06939 2.07394 2.07534 2.08048 2.08636 2.09033 2.10082 2.10445 2.11032 2.11729 2.11925 2.12818 2.13257 2.13629 2.14482 2.15040 2.15168 2.16654 2.17019 2.17608 2.18832 2.19087 2.19234 2.21242 2.22327 2.22958 2.23766 2.24379 2.24715 2.25414 2.25698 2.26595 2.27404 2.28424 2.28743 2.29411 2.30135 2.30618 2.31085 2.31611 2.33048 2.34251 2.35277 2.35710 2.36414 2.37103 2.37777 2.38947 2.39390 2.40445 2.41182 2.41559 2.42430 2.42938 2.43433 2.43989 2.45222 2.46368 2.46919 2.47583 2.48864 2.49186 2.50309 2.50904 2.51583 2.52016 2.52787 2.52918 2.53613 2.54022 2.54997 2.55397 2.55998 2.56577 2.56964 2.57636 2.58402 2.59485 2.59619 2.60099 2.61654 2.61869 2.62708 2.63430 2.63975 2.64168 2.65114 2.66365 2.66645 2.67344 2.67475 2.68031 2.68549 2.69490 2.70145 2.70743 2.71075 2.72198 2.72618 2.72997 2.73425 2.74208 2.74702 2.75303 2.75730 2.76495 2.76821 2.77082 2.77658 2.78095 2.78752 2.79164 2.80642 2.80888 2.81216 2.81620 2.82819 2.83464 2.84141 2.84343 2.84871 2.85553 2.85860 2.86142 2.86917 2.87186 2.88585 2.88776 2.89797 2.90255 2.91099 2.92399 2.92777 2.94294 2.94659 2.95548 2.96556 2.97627 2.98648 2.98846 3.00077 3.01075 3.02032 3.02301 3.02971 3.03342 3.04090 3.04372 3.04855 3.05388 3.05794 3.06523 3.07553 3.07760 3.08224 3.09391 3.10166 3.10608 3.11190 3.12079 3.12774 3.13310 3.14104 3.14445 3.15432 3.15625 3.15861 3.16205 3.16442 3.17213 3.17655 3.18554 3.18732 3.19365 3.19758 3.20209 3.20435 3.20834 3.21233 3.21553 3.22375 3.22602 3.22980 3.23543 3.24735 3.25228 3.25383 3.25551 3.26201 3.26447 3.27841 3.28250 3.28967 3.29283 3.29421 3.30229 3.30716 3.30942 3.31501 3.31655 3.32823 3.33033 3.33551 3.33962 3.34247 3.34523 3.35177 3.35395 3.35984 3.36738 3.37441 3.38074 3.38239 3.38910 3.39997 3.40610 3.40742 3.41117 3.41475 3.42357 3.42987 3.43293 3.43872 3.44197 3.44789 3.45096 3.46217 3.46755 3.47112 3.47338 3.47698 3.48134 3.48569 3.49078 3.49899 3.50635 3.50973 3.51126 3.51471 3.52353 3.53158 3.53640 3.54004 3.54393 3.55093 3.55271 3.55505 3.55979 3.56374 3.57405 3.57874 3.58600 3.58754 3.59432 3.60314 3.61306 3.62108 3.62766 3.63868 3.64089 3.65001 3.65858 3.68042 3.68550 3.69765 3.70918 3.71914 3.73007 3.74467 3.75327 3.75873 3.76958 3.78302 3.78899 3.80085 3.81536 3.83839 3.85216 3.86182 3.87203 3.88228 3.90297 3.91106 3.92812 3.94316 3.95258 3.96217 3.96877 3.97732 4.00000 4.01122 4.01798 4.03417 4.04310 4.04532 4.06162 4.07220 4.07837 4.10136 4.12238 4.12457 4.14973 4.15696 4.15850 4.16243 4.16630 4.17447 4.17702 4.18594 4.18870 4.19276 4.19717 4.20431 4.23319 4.23759 4.24523 4.25519 4.25571 4.26293 4.27386 4.28317 4.28817 4.30574 4.32170 4.33416 4.34253 4.36983 4.37573 4.37977 4.38738 4.40296 4.41637 4.42271 4.46806 4.47942 4.49185 4.50576 4.52080 4.53023 4.54083 4.55653 4.57760 4.61304 4.61884 4.64357 4.67310 4.70198 4.71365 4.71887 4.73145 4.74137 4.74953 4.76208 4.78023 4.81130 4.83439 4.85838 4.88480 4.89411 4.90122 4.91749 4.93812 4.96494 4.97753 5.00808 5.05385 5.08312 5.10815 5.12643 5.15114 5.15836 5.16221 5.16913 5.19330 5.22122 5.22711 5.24720 5.25087 5.26567 5.28795 5.29312 5.30407 5.32860 5.36593 5.37884 5.41028 5.41839 5.43112 5.47499 5.48231 5.48825 5.50430 5.51948 5.52171 5.53795 5.61677 5.65126 5.67910 5.70264 5.72236 5.74453 5.80041 5.83217 5.86437 5.91636 5.92973 5.94340 5.99911 6.02120 6.03790 6.05878 6.07597 6.12693 6.15344 6.18429 6.21602 6.27804 6.34011 6.36124 6.37981 6.41195 6.42153 6.50758 6.54955 6.56589 6.61672 6.62349 6.65371 6.66096 6.74978 6.76848 6.77282 6.80521 6.84312 6.84880 6.87703 6.90162 6.93970 6.99210 7.04835 7.12539 7.14828 7.15292 7.25754 7.33780 7.40280 7.40951 7.44519 9.01454 9.04150 9.04299 9.33524 9.47003 9.59992 19.89049 20.23259 22.25182 22.28605 22.31385 22.32793 22.47219 22.53851 22.57292 22.58928 22.61002 22.68375 22.72351 22.78688 22.81880 22.89638 22.91532 23.03739 23.18515 23.19635 23.35347 23.43544 33.05062 43.92663 43.94127 44.16069 44.22663 44.23778 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 47 C C C H N C H C H H C C S C O O C H H H C O O C H H H C S C H C C C H H C C H H C H O C H H H -0.192975 0.013393 0.335985 0.191882 0.082936 -0.211465 0.187771 -0.065425 0.202503 0.161225 -0.000403 0.047282 -0.034889 0.329325 -0.329224 -0.237872 -0.210844 0.144391 0.140642 0.154109 0.299991 -0.359005 -0.263428 -0.205649 0.141215 0.142244 0.149566 0.134988 -0.542518 -0.316938 0.104054 0.252751 -0.204830 -0.237544 0.120868 0.133695 -0.165693 -0.162736 0.138728 0.137832 -0.145734 0.141185 -0.249666 -0.222555 0.155531 0.155780 0.159523 -0.00000 2.4883 -3.5873 -6.7337 8.0252 -123.7085 -178.4559 -194.8109 -13.0630 -9.2791 -3.5409 41.9499 -12.7974 -29.1525 -13.0630 -9.2791 -3.5409 -116.3173 -11.1030 -85.1177 -34.8406 -39.9426 -30.7481 26.2996 -24.0256 5.7111 -10.4442 -7586.3416 -3463.7242 -1986.3519 -294.7162 -93.2783 -287.1382 -72.9968 -13.9444 -21.3309 -1964.5155 -1883.6999 -832.3764 90.2512 -75.8740 30.4242 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GATCHAN86 AARTIGAS 2026-10-22T00:00:00.000 0 spe 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2001.425085 RMSD=7.258e-09 Dipole=1.2036413,1.0755346,-2.7135375 Quadrupole=-7.3802451,17.7442644,-10.3640193,-13.7698223,14.3762531,-16.7543681 PG=C01 [X(C20H19N1O5S2)] 0 0.9175751667 3.0067394916 0.3279576893 0 1.4290731977 1.7673887158 0.6617848239 0 0.2873194335 3.198136075 -0.9107379676 0 1.9613675078 1.5634689947 1.5830781113 0 1.3241247961 0.7334657357 -0.2241890525 0 0.2654024048 2.1305798347 -1.8420797818 0 -0.2020584073 2.21447242 -2.8191921821 0 0.7695582979 0.9185362856 -1.449679371 0 0.7351742783 0.034849531 -2.0850871273 0 0.9715610387 3.8302983713 1.0382810662 0 1.7437341578 -0.5911875657 0.1413354495 0 0.816862373 -1.5877355283 0.2664500787 0 -0.9033192559 -1.4111414719 0.3622030771 0 1.2460062581 -3.0380363595 0.2551967972 0 1.5885785882 -3.6077896495 -0.749351409 0 1.1206307316 -3.5998828125 1.4549531462 0 1.4876366531 -4.9768203534 1.5415928506 0 0.8754404115 -5.5863523559 0.8604950168 0 2.5470786071 -5.1089804528 1.2743247173 0 1.3149429183 -5.2725016779 2.5828528848 0 3.202635997 -0.7157343646 0.3190587185 0 3.9810463997 0.1941199857 0.1281737791 0 3.5707619286 -1.9343622757 0.7434901339 0 4.9709829835 -2.1565192895 0.8961015328 0 5.4935655575 -2.0204402837 -0.0624108605 0 5.3960357051 -1.4571668914 1.6309565898 0 5.0774910383 -3.190443885 1.2448336253 0 -1.1800171296 0.2737944459 1.1032638672 0 -0.3991170625 0.5510718966 2.584675714 0 -2.0398457213 1.135745522 0.4650871578 0 -2.2631852606 2.0064784474 1.0893855632 0 -2.6453793214 1.2110408227 -0.8557311748 0 -2.4721323236 0.3033238562 -1.9294907135 0 -3.4274659143 2.3636883387 -1.1252822899 0 -1.8960307536 -0.6076812903 -1.779435037 0 -3.5840133831 3.0852923812 -0.3193804224 0 -3.0277368135 0.5485116847 -3.1853287034 0 -3.9853433846 2.6039810987 -2.3780612723 0 -2.8696937609 -0.1778397635 -3.9872436359 0 -4.5849473017 3.5042935242 -2.5377245835 0 -3.7840419962 1.699491223 -3.4279768459 0 -4.2203384624 1.8821314127 -4.4126077854 0 -0.2342104075 4.3986341651 -1.1487361973 0 -0.8337289131 4.6732326292 -2.4110245013 0 -0.0935074988 4.5879602262 -3.2235910793 0 -1.6832450645 3.9997616761 -2.6008450651 0 -1.1921182935 5.7080414793 -2.3551313319