Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 21-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 63 64 334 (5D, 7F) def2SVP 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 210.1219999999999 0 2 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8769,-.9658,.0043;-.4096,-.696,-.2302;-.3069,-.3862,-1.3025;.441,-1.9386,-.0614;-2.409,-1.6956,.834;.3235,-2.857,.7262;1.5521,-1.8476,-.8404;-2.6421,-.11,-.7365;2.5777,-2.8104,-.6213;2.2191,-3.8333,-.8629;3.4024,-2.5426,-1.2707;2.9162,-2.8044,.4355;-4.0214,-.0229,-.3997;-4.5299,-.9916,-.5127;-4.1452,.3224,.6473;-4.4665,.704,-1.0823;1.0311,1.8359,.2351;2.3365,1.4509,-.3382;2.154,.7463,-1.176;.3611,2.9952,-.3644;-.2756,3.4628,.3903;1.1426,3.7312,-.6188;.4054,1.0323,1.1031;1.0682,.3408,1.6498;-.1366,-.1548,.2216;3.3161,.8261,.6396;2.9869,-.1727,.9725;4.2912,.7015,.1337;3.4666,1.4719,1.5277;-.439,2.601,-1.6005;-.9145,3.4904,-2.0431;.214,2.1563,-2.372;-1.2254,1.8701,-1.3537;-.8667,1.4481,1.7972;-1.6647,1.7336,1.082;-1.2442,.5919,2.3771;-.6966,2.2947,2.4937;2.7854,2.3679,-.7703; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=add2.log chk=add2.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 1 12 16 16 16 16 12 1 1 1 12 1 1 1 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 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 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 1 1 1 2 2 2 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 2 5 8 3 4 25 6 7 9 13 10 11 12 14 15 16 18 20 23 19 26 38 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 1.5103 1.2264 1.3663 1.1209 1.5153 0.756 1.2156 1.36 1.4237 1.4225 1.1105 1.0833 1.1098 1.0999 1.1094 1.0921 1.4768 1.4671 1.3382 1.1098 1.5186 1.1086 1.0925 1.1033 1.5243 1.1029 1.5748 1.5076 1.1031 1.1056 1.1084 1.1013 1.1043 1.1016 1.109 1.1008 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 3 4 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 20 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 18 18 18 27 27 28 20 20 20 31 31 32 23 23 23 35 35 36 1 1 1 2 2 2 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 5 8 8 3 4 25 4 25 25 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 23 19 26 38 26 38 38 21 22 30 22 30 30 24 25 34 25 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 129.2612 110.3636 119.7782 106.6739 112.4292 112.7045 106.3648 109.9264 108.5297 129.6044 109.8686 120.047 117.0724 116.9333 110.9073 106.7967 111.262 110.0693 108.0954 109.7131 111.7217 110.5321 106.7372 108.6337 109.485 109.7069 116.8131 120.5689 121.7383 108.2487 115.3074 107.0723 109.3247 107.3097 109.2782 108.7901 107.3277 111.5129 106.6556 111.407 110.9374 114.6498 104.5088 121.8393 90.67 116.8575 100.0908 111.9907 108.7051 111.3353 107.4141 109.0401 108.2073 110.0971 111.1188 111.3837 107.4419 108.5257 108.1452 112.4116 108.5024 111.7242 107.0495 108.5901 108.383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 2 2 25 25 23 23 11 11 -1 -2 181.2509 estimate D2E/DX2|estimate D2E/DX2 176.8841 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 5 5 5 8 8 8 2 5 1 1 3 3 25 25 1 1 1 3 3 3 4 4 4 2 6 4 4 4 1 1 1 20 20 20 23 23 23 18 18 18 23 23 23 18 18 18 20 20 20 17 17 17 19 19 19 38 38 38 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 2 2 2 2 2 2 8 8 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 7 7 9 9 9 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 3 4 25 3 4 25 13 13 6 7 6 7 6 7 17 24 34 17 24 34 17 24 34 9 9 10 11 12 14 15 16 19 26 38 19 26 38 21 22 30 21 22 30 24 25 34 24 25 34 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 154.5679 38.3478 -84.7033 -34.4717 -150.6918 86.2571 -165.8008 6.1422 -36.4655 151.6378 -152.871 35.2323 88.8968 -82.9998 -129.5407 114.5705 -3.0705 -11.9961 -127.8849 114.474 103.9471 -11.9417 -129.5827 168.7847 -4.0078 64.0995 -175.9651 -56.26 -60.7531 60.343 179.5941 -88.4384 148.786 26.9655 81.0097 -41.7659 -163.5864 -152.5159 -37.4729 84.2187 38.1686 153.2115 -85.0969 24.1035 -73.4841 174.5699 -166.9763 95.4362 -16.5098 68.6638 -172.8147 -53.7106 -53.537 64.9845 -175.9114 -170.7105 -52.1891 66.9151 -178.8332 -59.9205 60.7282 59.4038 178.3165 -61.0348 -59.2567 59.656 -179.6953 56.1393 174.3327 -66.2401 -154.0052 -35.8118 83.6153 -58.0684 60.125 179.5521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 350 A 334 A 554 350 1261.3759394976 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 66 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00107 0.00178 0.00232 0.00359 0.00439 0.00481 0.00558 0.00737 0.00958 0.01094 0.01310 0.01391 0.01755 0.01872 0.02418 0.02507 0.03265 0.03954 0.04336 0.04369 0.04629 0.04910 0.05281 0.05393 0.05488 0.05570 0.05589 0.05686 0.05758 0.05792 0.05829 0.05973 0.06278 0.07669 0.09725 0.09823 0.09940 0.10227 0.10264 0.10656 0.10670 0.13174 0.13355 0.13926 0.14707 0.15833 0.15919 0.15994 0.16019 0.16027 0.16048 0.16052 0.16077 0.16104 0.16163 0.16175 0.16293 0.16340 0.16591 0.17094 0.20750 0.24633 0.24932 0.25167 0.25353 0.26125 0.26664 0.27515 0.29118 0.29472 0.30146 0.30834 0.31827 0.31901 0.32378 0.32555 0.32649 0.32677 0.32779 0.32794 0.32847 0.32939 0.33079 0.33164 0.33272 0.33410 0.33520 0.33573 0.33604 0.33699 0.33899 0.34462 0.34579 0.34733 0.35632 0.36705 0.38247 0.38762 0.42151 0.42667 0.47486 0.50365 0.51956 0.55464 0.61870 0.94567 0.98181 -1.74127817e-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 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 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 2.84897 2.27699 2.51583 2.07646 2.84112 2.09682 2.28001 2.51548 2.69058 2.68952 2.07584 2.06853 2.07643 2.07654 2.07632 2.06863 2.75357 2.74825 2.62772 2.09671 2.87740 2.08056 2.07924 2.08132 2.89007 2.06365 4.23512 2.82320 2.07803 2.07835 2.07956 2.07871 2.07996 2.08010 2.08534 2.07696 2.09654 2.19627 1.92771 2.15884 1.90256 1.98486 1.89019 1.94373 1.88506 1.85374 2.17204 1.95315 2.15613 2.03913 2.04105 1.93119 1.85324 1.92902 1.92351 1.90514 1.92146 1.93173 1.93032 1.85327 1.90413 1.92222 1.92193 2.00435 2.06381 2.06408 1.94224 1.99843 1.86471 1.90243 1.84974 1.89969 1.89757 1.87915 2.00042 1.85203 1.91388 1.91474 2.00026 1.68913 2.11123 1.57264 2.05210 1.89520 1.96307 1.90743 1.93508 1.87308 1.89471 1.88804 1.92660 1.94343 1.93899 1.88244 1.88614 1.88411 1.97511 1.91035 1.97175 1.86927 1.86042 1.87126 2.92641 3.44714 1.71704 -0.46310 -2.51927 -1.39632 2.70673 0.65056 3.09139 -0.02269 -0.88511 2.32020 -3.04304 0.16228 1.19199 -1.88588 -2.76758 1.52543 -0.52186 -0.56397 -2.55415 1.68174 1.47173 -0.51844 -2.56573 3.06216 -0.01639 1.03844 3.12564 -1.07399 -1.05034 1.06204 -3.13630 -1.30198 2.81418 0.70958 1.26805 -0.89898 -3.00357 -2.81377 -0.81447 1.32107 0.89948 2.89878 -1.24887 0.53309 -1.09423 -3.12695 3.08350 1.45618 -0.57654 1.24642 -2.95834 -0.87872 -0.94165 1.13678 -3.06678 -2.95165 -0.87323 1.20640 -3.12480 -1.03447 1.06629 1.01883 3.10917 -1.07327 -1.00868 1.08166 -3.10077 1.08602 -3.11386 -1.03021 -2.58876 -0.50546 1.57820 -0.83918 1.24412 -2.95541 -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 0.00001 -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 -0.00007 -0.00000 0.00000 -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 -0.00000 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 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 0.00006 -0.00017 0.00008 0.00005 0.00005 0.00008 0.00005 0.00005 0.00001 0.00001 0.00004 0.00005 0.00002 0.00002 0.00004 0.00005 0.00002 0.00001 0.00001 -0.00005 -0.00006 -0.00007 -0.00003 -0.00004 -0.00005 -0.00001 -0.00000 0.00005 0.00004 0.00005 -0.00000 -0.00000 -0.00001 0.00008 0.00009 0.00008 0.00008 0.00008 0.00008 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 0.00004 0.00006 0.00007 0.00003 0.00005 0.00006 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00005 0.00004 0.00004 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 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 -0.00001 0.00000 -0.00000 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 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00008 0.00002 -0.00014 0.00001 -0.00005 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -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 0.00009 0.00007 0.00004 0.00006 0.00007 0.00004 0.00006 0.00005 0.00005 -0.00004 -0.00005 -0.00007 -0.00008 -0.00006 -0.00007 -0.00005 -0.00005 0.00002 -0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00005 0.00003 0.00002 -0.00004 -0.00004 -0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 -0.00003 -0.00002 -0.00008 0.00004 0.00004 -0.00010 0.00002 0.00001 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00009 0.00009 0.00009 -0.00011 -0.00012 -0.00012 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00003 -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 -0.00000 -0.00005 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00010 0.00004 -0.00017 0.00001 -0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00006 -0.00008 0.00015 0.00009 0.00011 0.00015 0.00009 0.00011 0.00006 0.00006 0.00000 -0.00000 -0.00005 -0.00006 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 -0.00008 -0.00008 -0.00003 -0.00005 -0.00005 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00006 0.00006 0.00002 0.00002 0.00003 -0.00012 -0.00012 -0.00011 -0.00009 -0.00009 -0.00008 -0.00003 0.00011 0.00011 -0.00007 0.00007 0.00007 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00014 0.00013 0.00013 -0.00010 -0.00012 -0.00012 2.84896 2.27699 2.51582 2.07646 2.84111 2.09685 2.28000 2.51548 2.69058 2.68952 2.07584 2.06853 2.07643 2.07654 2.07632 2.06863 2.75357 2.74825 2.62771 2.09671 2.87739 2.08056 2.07924 2.08132 2.89007 2.06365 4.23507 2.82319 2.07803 2.07835 2.07956 2.07871 2.07996 2.08010 2.08535 2.07696 2.09653 2.19626 1.92772 2.15884 1.90259 1.98486 1.89018 1.94375 1.88503 1.85373 2.17203 1.95315 2.15613 2.03913 2.04105 1.93119 1.85324 1.92903 1.92351 1.90513 1.92145 1.93173 1.93032 1.85327 1.90413 1.92222 1.92193 2.00434 2.06381 2.06406 1.94225 1.99844 1.86470 1.90243 1.84975 1.89968 1.89756 1.87916 2.00042 1.85203 1.91387 1.91474 2.00028 1.68923 2.11126 1.57247 2.05211 1.89513 1.96307 1.90743 1.93509 1.87308 1.89470 1.88804 1.92661 1.94343 1.93900 1.88243 1.88615 1.88410 1.97511 1.91034 1.97176 1.86926 1.86043 1.87126 2.92647 3.44706 1.71719 -0.46301 -2.51916 -1.39617 2.70682 0.65067 3.09145 -0.02263 -0.88510 2.32020 -3.04309 0.16221 1.19198 -1.88590 -2.76761 1.52540 -0.52184 -0.56405 -2.55423 1.68172 1.47169 -0.51849 -2.56573 3.06219 -0.01637 1.03844 3.12565 -1.07398 -1.05035 1.06203 -3.13631 -1.30192 2.81424 0.70965 1.26807 -0.89896 -3.00354 -2.81389 -0.81459 1.32096 0.89939 2.89869 -1.24894 0.53306 -1.09412 -3.12684 3.08343 1.45625 -0.57647 1.24633 -2.95842 -0.87880 -0.94175 1.13669 -3.06688 -2.95175 -0.87332 1.20630 -3.12481 -1.03448 1.06627 1.01884 3.10917 -1.07327 -1.00867 1.08166 -3.10078 1.08602 -3.11388 -1.03023 -2.58862 -0.50533 1.57833 -0.83928 1.24401 -2.95553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000545 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.295919e-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 1 1 1 2 2 2 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 2 5 8 3 4 25 6 7 9 13 10 11 12 14 15 16 18 20 23 19 26 38 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 1.5076 1.2049 1.3313 1.0988 1.5035 1.1096 1.2065 1.3311 1.4238 1.4232 1.0985 1.0946 1.0988 1.0989 1.0987 1.0947 1.4571 1.4543 1.3905 1.1095 1.5227 1.101 1.1003 1.1014 1.5294 1.092 2.2411 1.494 1.0996 1.0998 1.1005 1.1 1.1007 1.1007 1.1035 1.0991 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 1 3 3 4 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 20 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 18 18 18 27 27 28 20 20 20 31 31 32 23 23 23 35 35 36 1 1 1 2 2 2 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 5 8 8 3 4 25 4 25 25 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 23 19 26 38 26 38 38 21 22 30 22 30 30 24 25 34 25 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 125.8372 110.4496 123.6923 109.0088 113.724 108.2998 111.3673 108.0063 106.2117 124.449 111.9071 123.5371 116.8336 116.9435 110.6492 106.183 110.5249 110.2092 109.1563 110.0913 110.6801 110.5994 106.1843 109.0986 110.1348 110.1186 114.841 118.2478 118.2628 111.2823 114.5016 106.8398 109.0012 105.9824 108.844 108.7227 107.6672 114.6158 106.1137 109.6571 109.7064 114.6063 96.7802 120.9643 90.1058 117.5769 108.587 112.4755 109.2879 110.8718 107.3193 108.559 108.1769 110.386 111.3502 111.0962 107.8561 108.0681 107.9515 113.1653 109.4553 112.9728 107.1012 106.5944 107.2155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 2 25 23 11 -1 167.6711 -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 5 5 5 8 8 8 2 5 1 1 3 3 25 25 1 1 1 3 3 3 4 4 4 2 6 4 4 4 1 1 1 20 20 20 23 23 23 18 18 18 23 23 23 18 18 18 20 20 20 17 17 17 19 19 19 38 38 38 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 2 2 2 2 2 2 8 8 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 7 7 9 9 9 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 3 4 25 3 4 25 13 13 6 7 6 7 6 7 17 24 34 17 24 34 17 24 34 9 9 10 11 12 14 15 16 19 26 38 19 26 38 21 22 30 21 22 30 24 25 34 24 25 34 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 98.3791 -26.5336 -144.3437 -80.0032 155.0841 37.2741 177.1235 -1.3003 -50.713 132.9378 -174.3532 9.2977 68.2962 -108.053 -158.5707 87.4009 -29.9005 -32.3134 -146.3417 96.3568 84.324 -29.7043 -147.0058 175.4489 -0.9393 59.498 179.0861 -61.535 -60.1803 60.8503 -179.6969 -74.5979 161.2406 40.6562 72.6539 -51.5077 -172.0921 -161.217 -46.6657 75.6917 51.5364 166.0877 -71.5548 30.5438 -62.6948 -179.1612 176.6716 83.433 -33.0334 71.4146 -169.5003 -50.3467 -53.9524 65.1327 -175.7137 -169.1172 -50.0321 69.1215 -179.038 -59.2705 61.0938 58.3745 178.142 -61.4936 -57.7931 61.9744 -177.6612 62.2244 -178.4112 -59.0264 -148.325 -28.9605 90.4242 -48.0816 71.2829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0330467907 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.877,-.9658,.0043;-.4095,-.696,-.2302;-.3069,-.3862,-1.3025;.441,-1.9386,-.0614;-2.409,-1.6956,.834;.3235,-2.857,.7263;1.5521,-1.8475,-.8404;-2.6421,-.11,-.7365;2.5777,-2.8104,-.6213;2.2191,-3.8333,-.8629;3.4024,-2.5426,-1.2707;2.9162,-2.8044,.4355;-4.0214,-.0229,-.3997;-4.5299,-.9916,-.5127;-4.1452,.3224,.6473;-4.4665,.7041,-1.0823;1.0311,1.8359,.2351;2.3365,1.4509,-.3382;2.154,.7463,-1.176;.3611,2.9952,-.3644;-.2756,3.4628,.3903;1.1426,3.7312,-.6188;.4054,1.0323,1.1031;1.0682,.3408,1.6498;-.1366,-.1548,.2216;3.3161,.8261,.6396;2.9869,-.1727,.9725;4.2912,.7015,.1337;3.4666,1.4719,1.5277;-.4391,2.601,-1.6005;-.9145,3.4904,-2.0431;.214,2.1563,-2.372;-1.2254,1.8701,-1.3537;-.8667,1.4481,1.7972;-1.6647,1.7336,1.082;-1.2442,.5919,2.3771;-.6966,2.2947,2.4937;2.7854,2.3679,-.7703; 0.000000 1.510326 0.000000 2.123432 1.120895 0.000000 2.514670 1.515289 2.123583 0.000000 1.226410 2.475807 3.270834 2.997228 0.000000 2.989915 2.474275 3.258501 1.215551 2.971016 0.000000 3.639961 2.355106 2.409302 1.360012 4.303142 2.232198 0.000000 1.366270 2.363025 2.418648 3.647599 2.243910 4.298853 4.541019 0.000000 4.861853 3.680668 3.828985 2.374640 5.312990 2.626691 1.423681 5.878022 0.000000 5.074621 4.141592 4.296037 2.719137 5.372915 2.659262 2.094902 6.124504 1.110548 0.000000 5.655366 4.361591 4.290596 3.255301 6.238548 3.683242 2.022819 6.537433 1.083309 1.797931 0.000000 5.151792 3.993680 4.388237 2.668946 5.454030 2.609524 2.098646 6.287147 1.109760 1.797353 1.793366 0.000000 2.377147 3.677900 3.839875 4.867970 2.630541 5.308249 5.881068 1.422496 7.167048 7.326430 7.887918 7.520945 0.000000 2.703012 4.140621 4.338732 5.080435 2.609169 5.345143 6.150704 2.095536 7.337446 7.331238 8.117983 7.722109 1.099864 0.000000 2.686601 3.970129 4.363090 5.162127 2.668640 5.484874 6.275409 2.088357 7.524672 7.749462 8.297737 7.725635 1.109394 1.794489 0.000000 3.267265 4.375505 4.305788 5.666531 3.696494 6.236654 6.541610 2.027511 7.885699 8.082851 8.514409 8.313713 1.092053 1.789850 1.800111 0.000000 4.044729 2.949971 3.015304 3.831854 4.966368 4.771285 3.872425 4.268813 4.971240 5.895468 5.202048 5.012614 5.420852 6.283228 5.408745 5.765440 0.000000 4.869467 3.487402 3.360435 3.893446 5.813370 4.872764 3.427472 5.232750 4.277540 5.311544 4.237204 4.363814 6.526784 7.290040 6.652621 6.884239 1.476805 0.000000 4.535777 3.089767 2.711913 3.374278 5.551971 4.466909 2.683875 4.891694 3.624572 4.590807 3.519153 3.973141 6.271318 6.937948 6.571422 6.621288 2.106908 1.109799 0.000000 4.564517 3.773190 3.572180 4.943809 5.577963 5.953109 5.009761 4.335874 6.219711 7.094349 6.382673 6.387860 5.321291 6.311768 5.336067 5.391687 1.467106 2.507589 2.988456 0.000000 4.725063 4.206938 4.204937 5.467436 5.599797 6.357001 5.749316 4.431130 6.965439 7.811967 7.235389 7.033322 5.177375 6.225459 4.990174 5.229064 2.092451 3.376590 3.966761 1.092453 0.000000 5.618557 4.707456 4.418321 5.740202 6.646430 6.773803 5.598146 5.393738 6.697161 7.644623 6.700150 6.853590 6.388103 7.381961 6.417421 6.390651 2.081757 2.589162 3.200439 1.103251 1.761110 0.000000 3.226291 2.329926 2.882061 3.191153 3.928712 3.908332 3.658573 3.738462 4.739023 5.552308 5.234143 4.633569 4.792513 5.573547 4.628128 5.349698 1.338194 2.445784 2.886772 2.451263 2.622839 3.285201 0.000000 3.617870 2.606336 3.336989 2.918445 4.111398 3.410778 3.350205 4.434414 4.167308 5.006105 4.721401 3.844732 5.498787 6.147442 5.308947 6.183007 2.058691 2.606405 3.054264 3.406341 3.624787 4.080074 1.102886 0.000000 1.932343 0.755964 1.550956 1.896221 2.813033 2.787125 2.616238 2.682830 3.889699 4.500712 4.522452 4.047926 3.936383 4.532228 4.059301 4.602847 2.307935 3.001350 2.830554 3.242509 3.624208 4.176561 1.574769 1.933100 0.000000 5.530110 4.117454 4.285671 4.049822 6.258864 4.746386 3.528482 6.186222 3.919076 5.017058 3.873597 3.658157 7.459146 8.135813 7.478231 7.971711 2.530680 1.518571 2.157109 3.800689 4.462538 3.840206 2.954524 2.511748 3.613524 0.000000 5.022341 3.640932 4.008784 3.266390 5.608446 3.789475 2.854907 5.883057 3.108925 4.166362 3.289572 2.686902 7.142940 7.705825 7.156661 7.781039 2.898862 2.185694 2.480832 4.326455 4.919305 4.601539 2.851861 2.098518 3.212536 1.103053 0.000000 6.390879 4.917598 4.938455 4.672551 7.150514 5.362562 3.866459 7.034663 3.979948 5.084480 3.645124 3.778007 8.361131 9.005404 8.460513 8.841747 3.453308 2.145975 2.507030 4.577709 5.342848 4.433859 4.018514 3.579985 4.510692 1.105581 1.780162 0.000000 6.067736 4.776489 5.069738 4.828210 6.711009 5.409363 4.504695 6.704148 4.873090 5.951221 4.894073 4.447805 7.875255 8.612623 7.748298 8.386691 2.781235 2.181624 3.091893 3.942752 4.388792 3.887575 3.121638 2.654558 4.163564 1.108432 1.800857 1.793526 0.000000 4.167208 3.570576 3.005000 4.873595 5.316854 5.982081 4.932790 3.598538 6.272405 7.000754 6.428229 6.679988 4.599997 5.552057 4.896933 4.481894 2.473080 3.258820 3.216210 1.524318 2.175453 2.177755 3.237825 4.236163 3.317575 4.719041 5.104047 5.384354 5.129842 0.000000 4.997634 4.589929 3.993245 5.936234 6.116065 7.034998 6.002030 4.201744 7.342801 8.052886 7.458470 7.774483 4.969593 5.958323 5.264174 4.615596 3.422364 4.199394 4.206812 2.165663 2.515970 2.513563 4.205088 5.242942 4.361372 5.673859 6.142713 6.294098 6.001593 1.101308 0.000000 4.446015 3.621064 2.807095 4.707373 5.656544 5.894470 4.490844 3.996023 5.772388 6.494140 5.784337 6.308214 5.155322 5.989242 5.610859 5.067480 2.750877 3.023104 2.679971 2.180830 3.094661 2.533051 3.657400 4.494565 3.491601 4.523532 4.929464 5.001932 5.124115 1.104299 1.778039 0.000000 3.211083 2.917625 2.436637 4.353519 4.347545 5.391689 4.668909 2.511665 6.075078 6.680854 6.394897 6.496560 3.508671 4.451511 3.863174 3.455114 2.759944 3.727512 3.565775 2.182132 2.545693 3.100231 3.065505 4.076828 2.786994 5.068351 5.227617 5.831922 5.520568 1.101639 1.788143 1.786283 0.000000 3.172069 2.985990 3.645027 4.078497 3.631699 4.593154 4.865017 3.464001 5.987281 6.670149 6.600186 5.852212 4.116081 4.970602 3.652103 4.669452 2.488448 3.849770 4.296149 2.928067 2.527435 3.884197 1.507639 2.234213 2.363223 4.384341 4.261139 5.470696 4.341754 3.613386 4.349825 4.364858 3.199213 0.000000 2.914303 3.033136 3.467436 4.384800 3.517775 5.015266 5.183422 2.767818 6.445699 7.060918 7.035367 6.480481 3.291535 4.263643 2.886660 3.686981 2.827618 4.255244 4.544870 2.790639 2.323457 3.842439 2.185836 3.119523 2.577124 5.082105 5.028306 6.118648 5.157347 3.074159 3.662671 3.954550 2.478738 1.109036 0.000000 2.908075 3.025375 3.921048 3.897351 2.995075 4.132487 4.911397 3.484440 5.930632 6.486407 6.687428 5.710812 3.975091 4.653441 3.388317 4.729006 3.363453 4.575195 4.918923 3.983551 3.623229 4.952519 2.130306 2.437034 2.535826 4.885648 4.523216 5.973706 4.866973 4.528377 5.296032 5.208448 3.943726 1.100841 1.776999 0.000000 4.268659 4.055373 4.663751 5.073816 4.648602 5.541142 5.773283 4.472360 6.818076 7.570999 7.373720 6.579472 4.979699 5.876458 4.380869 5.434203 2.880463 4.234586 4.897970 3.127029 2.442593 3.890258 2.177619 2.764856 3.387654 4.657897 4.687232 5.743333 4.352279 4.113755 4.696782 4.952173 3.906767 1.109433 1.801471 1.792489 0.000000 5.783704 4.459452 4.174968 4.954284 6.787323 5.966587 4.392722 5.966429 5.184614 6.227724 4.974350 5.312640 7.223918 8.053947 7.363831 7.446834 2.090739 1.108586 1.786823 2.536840 3.451823 2.140140 3.310233 3.593706 3.985690 2.155605 3.087504 2.421104 2.558911 3.337734 4.070473 3.036832 4.083458 4.558038 4.861772 5.412723 4.773184 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8545,-1.0004,-.0238;-.3929,-.6929,-.2477;-.2953,-.3508,-1.3106;.4837,-1.9216,-.1125;-2.3721,-1.7645,.7839;.3846,-2.8642,.6486;1.5936,-1.7849,-.8864;-2.6367,-.1403,-.7416;2.6391,-2.7316,-.6927;2.3027,-3.7546,-.9639;3.4588,-2.4281,-1.3327;2.976,-2.7484,.3645;-4.018,-.0921,-.4052;-4.5057,-1.0677,-.5466;-4.1505,.2207,.6509;-4.4775,.6444,-1.0678;.993,1.8547,.2919;2.3071,1.5139,-.2895;2.1407,.8297,-1.1473;.2993,3.0161,-.2758;-.3482,3.4485,.4906;1.0654,3.7754,-.5077;.3834,1.0137,1.1356;1.06,.3212,1.6638;-.1321,-.1591,.2198;3.2984,.8825,.6721;2.9901,-.1321,.976;4.2766,.793,.1649;3.434,1.5059,1.5785;-.4906,2.6402,-1.5241;-.9842,3.5315,-1.9423;.1728,2.2316,-2.3067;-1.2616,1.8861,-1.2997;-.8982,1.3826,1.8387;-1.7012,1.6713,1.1303;-1.2582,.5025,2.3934;-.7471,2.2125,2.5593;2.7369,2.4521,-.6946; 0.5219730 0.4524674 0.2924865 -19.30873 -19.30807 -19.25581 -19.25574 -14.44977 -10.44340 -10.44127 -10.35327 -10.35287 -10.32718 -10.32540 -10.30221 -10.29474 -10.29319 -10.29168 -10.28612 -1.20529 -1.19949 -1.11137 -1.10420 -1.03827 -0.92868 -0.86107 -0.85253 -0.83016 -0.80639 -0.79789 -0.73353 -0.71506 -0.67902 -0.67248 -0.64274 -0.62046 -0.60541 -0.59506 -0.58444 -0.57306 -0.57064 -0.56306 -0.55722 -0.54905 -0.53253 -0.51374 -0.51228 -0.50518 -0.49848 -0.48401 -0.47875 -0.47350 -0.47142 -0.46527 -0.46129 -0.44826 -0.44427 -0.44119 -0.43516 -0.42422 -0.41291 -0.39522 -0.39240 -0.38048 -0.36445 -0.35908 -0.17690 0.06716 0.07282 0.12780 0.13801 0.14958 0.15784 0.17161 0.18031 0.18485 0.19087 0.19237 0.20019 0.20692 0.21026 0.21690 0.21919 0.22408 0.22467 0.23416 0.23712 0.24532 0.25313 0.25627 0.26565 0.27268 0.28909 0.29180 0.30078 0.30615 0.31641 0.32588 0.34699 0.36535 0.37673 0.38221 0.41905 0.44570 0.46036 0.47667 0.49383 0.50132 0.50528 0.50835 0.52804 0.53608 0.54298 0.55203 0.55642 0.56975 0.57429 0.58072 0.58988 0.59625 0.61394 0.63062 0.64828 0.65673 0.67556 0.67864 0.69144 0.69540 0.70487 0.71159 0.71972 0.72717 0.72999 0.73265 0.73405 0.73672 0.73843 0.74197 0.75065 0.75697 0.76107 0.76279 0.76860 0.77177 0.77620 0.77941 0.78210 0.79008 0.79341 0.80062 0.81041 0.81499 0.82473 0.83341 0.84145 0.84989 0.86309 0.86654 0.87684 0.90320 0.93398 0.94424 0.95265 0.96871 0.98224 0.99000 0.99823 1.03680 1.03895 1.08406 1.10228 1.10939 1.11286 1.12553 1.14842 1.17397 1.18251 1.19775 1.20857 1.23441 1.24235 1.26498 1.27404 1.29377 1.32619 1.33256 1.34842 1.35159 1.36551 1.38381 1.41005 1.42838 1.44661 1.45136 1.46779 1.47633 1.50411 1.53233 1.54596 1.55006 1.57414 1.59711 1.60241 1.60494 1.61265 1.62720 1.63207 1.64862 1.65424 1.66934 1.68410 1.71987 1.74914 1.77922 1.78112 1.80268 1.80581 1.81772 1.82688 1.82917 1.83711 1.85013 1.85147 1.85531 1.86279 1.86643 1.87372 1.87445 1.87930 1.89198 1.91032 1.91326 1.92018 1.93037 1.93230 1.94094 1.94873 1.95145 1.95984 1.96855 1.97891 1.98578 1.99239 1.99870 2.00945 2.01683 2.02216 2.02607 2.04253 2.04657 2.06098 2.08361 2.09936 2.10592 2.13021 2.13836 2.14688 2.16623 2.17695 2.20368 2.23268 2.23605 2.26209 2.27546 2.28182 2.30493 2.34147 2.36819 2.39109 2.40521 2.40774 2.42831 2.43428 2.46027 2.46681 2.46974 2.48797 2.50551 2.50932 2.52935 2.57785 2.60161 2.60502 2.62710 2.63352 2.64957 2.67003 2.69175 2.71646 2.71869 2.72959 2.73811 2.74337 2.75558 2.76395 2.76825 2.78771 2.81239 2.83992 2.85472 2.87453 2.88869 2.90709 2.91966 2.92878 2.93806 2.95709 2.97598 2.99306 3.00244 3.01072 3.02206 3.05419 3.06358 3.06866 3.07573 3.08675 3.08990 3.09555 3.10021 3.12088 3.13396 3.14675 3.18759 3.22397 3.24199 3.30563 3.31760 3.34785 3.43377 3.50499 3.52059 3.65104 3.69741 3.71895 3.73660 4.47321 -19.30862 -19.30804 -19.25546 -19.25544 -14.44553 -10.44335 -10.44121 -10.35328 -10.35288 -10.32744 -10.32568 -10.30066 -10.29538 -10.29307 -10.28573 -10.28137 -1.20495 -1.19916 -1.11089 -1.10361 -1.02658 -0.92391 -0.86011 -0.84367 -0.82994 -0.80427 -0.79526 -0.72779 -0.71383 -0.67812 -0.66678 -0.64036 -0.61262 -0.60360 -0.59312 -0.58128 -0.57249 -0.56902 -0.56249 -0.55245 -0.54371 -0.53048 -0.51293 -0.51004 -0.50419 -0.49110 -0.47943 -0.47730 -0.47192 -0.46946 -0.46311 -0.45868 -0.44746 -0.44303 -0.44037 -0.43309 -0.42177 -0.41062 -0.39417 -0.39122 -0.37860 -0.36384 -0.32474 0.05806 0.07287 0.10367 0.12847 0.14013 0.14975 0.15836 0.17185 0.18175 0.18542 0.19184 0.19309 0.20057 0.20773 0.21104 0.21749 0.21958 0.22454 0.22562 0.23769 0.23795 0.24607 0.25545 0.25736 0.26863 0.27367 0.29036 0.29381 0.30365 0.30872 0.31820 0.32729 0.34876 0.36787 0.38136 0.38488 0.42225 0.44651 0.46453 0.47884 0.49496 0.50210 0.50801 0.51321 0.53214 0.53670 0.54334 0.55431 0.55814 0.57210 0.57762 0.58245 0.59287 0.59891 0.61643 0.63182 0.64940 0.65735 0.67711 0.68150 0.69336 0.69725 0.70730 0.71376 0.72125 0.72883 0.73049 0.73355 0.73506 0.73715 0.73937 0.74410 0.75251 0.75771 0.76271 0.76379 0.76955 0.77421 0.77771 0.78120 0.78420 0.79055 0.79402 0.80298 0.81107 0.81630 0.82658 0.83460 0.84313 0.85192 0.86521 0.87016 0.87845 0.90598 0.93540 0.94677 0.95428 0.97103 0.98336 0.99713 1.00228 1.03930 1.04131 1.08964 1.10316 1.11300 1.11608 1.12643 1.15030 1.17651 1.18534 1.19858 1.20979 1.23730 1.24528 1.26719 1.27664 1.29628 1.32693 1.33476 1.35014 1.35576 1.36832 1.38542 1.41114 1.42955 1.45128 1.45617 1.46884 1.47877 1.50603 1.53485 1.55044 1.55093 1.57493 1.59948 1.60254 1.60586 1.61364 1.62798 1.63239 1.64999 1.65616 1.67235 1.68599 1.72371 1.75176 1.78128 1.78525 1.80373 1.81052 1.81868 1.82927 1.83041 1.83780 1.85125 1.85519 1.85861 1.86410 1.86945 1.87534 1.87648 1.88111 1.89344 1.91206 1.91435 1.92248 1.93207 1.93432 1.94193 1.94999 1.95257 1.96145 1.97057 1.97991 1.98775 1.99384 2.00053 2.01059 2.01825 2.02277 2.03083 2.04422 2.04806 2.06248 2.08565 2.10059 2.10782 2.13195 2.14126 2.14846 2.16840 2.17887 2.20702 2.23872 2.24375 2.27229 2.27738 2.28516 2.30668 2.34880 2.37023 2.39211 2.40527 2.40812 2.42983 2.43680 2.46272 2.46735 2.47074 2.48935 2.50791 2.51139 2.53257 2.58150 2.60313 2.61020 2.62872 2.63596 2.65120 2.67305 2.69668 2.71777 2.72038 2.73208 2.73862 2.74572 2.75797 2.76698 2.77158 2.79144 2.81605 2.84554 2.85747 2.87514 2.88905 2.91211 2.92062 2.92929 2.94400 2.95957 2.97689 2.99403 3.00420 3.01344 3.02298 3.05521 3.06578 3.06938 3.07686 3.08735 3.09102 3.09710 3.10324 3.12236 3.13762 3.15258 3.19189 3.22451 3.24269 3.30699 3.31879 3.35519 3.44054 3.50522 3.52076 3.65132 3.69772 3.71932 3.73705 4.48592 2-A. 2.1563 4.5045 -3.1256 5.8915 -81.8732 -103.3172 -100.9628 -9.5236 1.5920 7.0002 13.5112 -7.9328 -5.5784 -9.5236 1.5920 7.0002 -22.1781 21.7556 -4.1121 26.7121 -6.5473 -19.7362 0.4715 -3.0289 -29.7159 -6.5753 -2213.5350 -2141.4362 -611.8995 -80.6983 18.8095 -68.3310 56.0026 -5.8801 0.9192 -741.0923 -531.1460 -464.6111 25.6509 -5.7171 -11.7489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9206,-1.0532,-.0231;-.4588,-.7932,-.2716;-.3615,-.4991,-1.3395;.3972,-2.0238,-.0849;-2.4341,-1.7675,.817;.2761,-2.9206,.7185;1.4953,-1.9359,-.8719;-2.6781,-.2152,-.7769;2.5258,-2.8894,-.6481;2.1719,-3.9138,-.8723;3.3455,-2.6234,-1.3112;2.8701,-2.8648,.4031;-4.0557,-.1221,-.4423;-4.5619,-1.0934,-.5386;-4.1789,.2409,.5955;-4.4986,.5935,-1.1399;1.0691,1.902,.2524;2.3621,1.5057,-.3271;2.1755,.7902,-1.1538;.4014,3.0533,-.3572;-.2272,3.5344,.399;1.1856,3.7798,-.6272;.4397,1.1013,1.1484;1.1015,.4169,1.699;-.1348,-.1403,.2541;3.347,.8907,.6523;3.0193,-.1014,1.0014;4.3168,.7565,.143;3.505,1.546,1.5288;-.4164,2.6636,-1.5843;-.8871,3.5549,-2.0285;.224,2.2075,-2.3581;-1.2083,1.944,-1.3257;-.822,1.5302,1.847;-1.6235,1.8088,1.136;-1.1988,.6846,2.4423;-.6503,2.3851,2.5317;2.8083,2.4134,-.7739; 0.000000 1.505462 0.000000 2.114454 1.111962 0.000000 2.513685 1.510684 2.115370 0.000000 1.216369 2.456854 3.248834 2.982547 0.000000 2.977066 2.458927 3.241277 1.210081 2.946965 0.000000 3.628802 2.341920 2.393920 1.353819 4.280266 2.232807 0.000000 1.358010 2.348378 2.400801 3.634281 2.238183 4.275849 4.515218 0.000000 4.851048 3.666489 3.811535 2.365780 5.292006 2.632416 1.421618 5.852191 0.000000 5.064887 4.125472 4.277471 2.709490 5.354949 2.666650 2.090392 6.100123 1.106797 0.000000 5.644168 4.347719 4.272604 3.248896 6.218127 3.691760 2.022071 6.509110 1.087355 1.798647 0.000000 5.139574 3.978495 4.367696 2.657160 5.432364 2.613774 2.092510 6.260663 1.106394 1.792891 1.795214 0.000000 2.366630 3.662955 3.820225 4.855181 2.631015 5.286119 5.855556 1.420679 7.142494 7.303709 7.860552 7.496923 0.000000 2.691439 4.122800 4.317221 5.066088 2.611439 5.322181 6.124612 2.092100 7.312534 7.308261 8.091049 7.698094 1.099466 0.000000 2.675268 3.957360 4.343335 5.151039 2.669610 5.464185 6.252067 2.084170 7.503179 7.729713 8.273812 7.705307 1.106293 1.792458 0.000000 3.256450 4.358539 4.283572 5.650894 3.696664 6.212884 6.511228 2.024801 7.855791 8.054964 8.479788 8.284837 1.093130 1.791936 1.799423 0.000000 4.212783 3.142127 3.216539 3.997181 5.104523 4.909583 4.021903 4.425306 5.088221 6.025352 5.301506 5.097937 5.553668 6.427020 5.515347 5.886401 0.000000 4.998208 3.639397 3.530173 4.046865 5.918283 5.003737 3.590730 5.344826 4.409830 5.450211 4.357186 4.460136 6.622006 7.398791 6.725774 6.968601 1.471292 0.000000 4.631941 3.197617 2.851871 3.496242 5.627965 4.569862 2.823860 4.970946 3.730644 4.712452 3.611976 4.033044 6.337689 7.022784 6.613665 6.676992 2.106554 1.109110 0.000000 4.729348 3.942415 3.763823 5.084447 5.714777 6.071310 5.133622 4.510252 6.317646 7.206976 6.465471 6.457292 5.473254 6.470139 5.458682 5.538337 1.463879 2.498017 2.983853 0.000000 4.908290 4.385291 4.394206 5.614049 5.757984 6.482453 5.874206 4.631245 7.066764 7.927598 7.321638 7.109337 5.360516 6.409751 5.148018 5.409392 2.089589 3.368510 3.964118 1.094726 0.000000 5.776777 4.872600 4.605366 5.881958 6.779371 6.894451 5.729309 5.559698 6.802450 7.760387 6.792115 6.931746 6.536866 7.535908 6.541991 6.536473 2.076846 2.577836 3.192854 1.102564 1.763372 0.000000 3.403765 2.532340 3.064802 3.359960 4.074154 4.048170 3.797471 3.893674 4.848124 5.677581 5.325992 4.710889 4.923007 5.716591 4.730579 5.466359 1.356457 2.456839 2.899932 2.465489 2.631744 3.298980 0.000000 3.776223 2.789571 3.494535 3.104055 4.248502 3.575149 3.507185 4.562298 4.297496 5.148978 4.831116 3.946772 5.609989 6.273916 5.397377 6.281001 2.073435 2.622908 3.070989 3.415951 3.629587 4.089883 1.099763 0.000000 2.024669 0.898648 1.649201 1.986411 2.872469 2.848653 2.673888 2.745312 3.930679 4.563913 4.552869 4.058958 3.982250 4.597389 4.076334 4.639382 2.370748 3.046612 2.861072 3.295504 3.678650 4.229325 1.634449 1.981540 0.000000 5.655338 4.262959 4.433032 4.211754 6.365074 4.895006 3.707008 6.290260 4.080930 5.175734 4.025388 3.793819 7.551414 8.240522 7.554175 8.053166 2.524207 1.519079 2.155074 3.791128 4.452884 3.828246 2.956815 2.522382 3.653045 0.000000 5.134082 3.767785 4.131360 3.427976 5.705240 3.943790 3.032755 5.969590 3.276739 4.331647 3.437251 2.831351 7.220844 7.799446 7.217837 7.847740 2.894503 2.186289 2.480293 4.318757 4.911383 4.591118 2.849999 2.105558 3.241725 1.101590 0.000000 6.496743 5.037756 5.065608 4.810886 7.238704 5.493582 4.029876 7.121689 4.138283 5.238569 3.805424 3.908177 8.438754 9.094944 8.523372 8.909698 3.445537 2.145514 2.503541 4.566812 5.331974 4.420127 4.020105 3.588109 4.542404 1.103564 1.776573 0.000000 6.213058 4.942148 5.230646 5.000599 6.838076 5.570784 4.682572 6.830008 5.036872 6.111617 5.047230 4.596248 7.989524 8.735938 7.849728 8.490406 2.773027 2.179973 3.087863 3.932109 4.377164 3.875257 3.120665 2.661008 4.209166 1.105743 1.796670 1.789622 0.000000 4.302827 3.697864 3.172582 4.988216 5.428749 6.079959 5.031667 3.748904 6.353579 7.104102 6.494487 6.731576 4.723218 5.691529 4.977720 4.598565 2.482018 3.262096 3.226895 1.525304 2.174323 2.174518 3.262131 4.258136 3.364650 4.723248 5.112303 5.387375 5.130137 0.000000 5.130671 4.709092 4.145516 6.045581 6.230323 7.129573 6.096082 4.357447 7.421648 8.153226 7.523281 7.825671 5.106520 6.109863 5.357625 4.754188 3.429434 4.201261 4.217546 2.169067 2.515649 2.512018 4.227632 5.262614 4.407979 5.675553 6.148871 6.294944 5.998356 1.101444 0.000000 4.547919 3.718002 2.950534 4.806396 5.739921 5.980416 4.581760 4.097779 5.848030 6.593298 5.846055 6.352444 5.235791 6.091936 5.654855 5.137328 2.760837 3.031256 2.695758 2.179546 3.092871 2.528378 3.683149 4.520598 3.530501 4.533125 4.942750 5.011102 5.129350 1.103153 1.777289 0.000000 3.344678 3.027347 2.585669 4.456556 4.457358 5.481451 4.750681 2.668929 6.145194 6.778256 6.449642 6.538087 3.627207 4.592552 3.926314 3.561463 2.771075 3.733230 3.579235 2.181712 2.542941 3.096632 3.089867 4.100699 2.827056 5.076704 5.241378 5.838996 5.524693 1.100850 1.786660 1.785216 0.000000 3.373139 3.165186 3.805799 4.224897 3.812384 4.721121 4.977590 3.657345 6.079913 6.781951 6.677885 5.918846 4.292771 5.153769 3.807603 4.828692 2.501467 3.855632 4.305507 2.945424 2.543113 3.900431 1.504661 2.227357 2.408304 4.383733 4.258291 5.468963 4.338769 3.636413 4.373022 4.385906 3.222844 0.000000 3.102016 3.179309 3.612057 4.501433 3.680806 5.113717 5.270808 2.977822 6.517043 7.154449 7.093903 6.524761 3.483509 4.456565 3.046435 3.862950 2.835400 4.256452 4.551137 2.806921 2.338897 3.858107 2.181212 3.111267 2.606265 5.077702 5.022255 6.113961 5.150293 3.096418 3.688476 3.972521 2.500082 1.107107 0.000000 3.101498 3.177547 4.050254 4.033590 3.190695 4.259673 5.010949 3.655281 6.016345 6.594979 6.758857 5.771780 4.139272 4.832991 3.533981 4.871230 3.379495 4.585169 4.932430 4.001087 3.638687 4.968646 2.129005 2.432201 2.569167 4.889903 4.526237 5.976103 4.868547 4.554362 5.321966 5.233298 3.972883 1.100561 1.774997 0.000000 4.467915 4.242202 4.836129 5.232792 4.833811 5.682972 5.904165 4.671176 6.929487 7.695935 7.471168 6.669748 5.169865 6.068546 4.560493 5.612456 2.895655 4.245052 4.910333 3.146219 2.459362 3.910868 2.179383 2.763302 3.439531 4.663036 4.689405 5.747193 4.356230 4.132101 4.713810 4.970552 3.922453 1.108647 1.796495 1.788923 0.000000 5.911347 4.605257 4.341692 5.096790 6.891563 6.090284 4.544298 6.083607 5.311776 6.359908 5.093770 5.408193 7.324869 8.165398 7.444269 7.539025 2.083222 1.105734 1.783111 2.525136 3.441889 2.126382 3.320703 3.607564 4.029949 2.154748 3.085551 2.421071 2.557372 3.334420 4.066060 3.038185 4.081466 4.563860 4.863582 5.421240 4.784355 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0676,-.6629,-.0076;-.5844,-.6734,-.2655;-.4416,-.3933,-1.3321;.0323,-2.0418,-.0941;-2.6982,-1.2778,.8313;-.2463,-2.9078,.7038;1.1229,-2.1503,-.8889;-2.6631,.3061,-.7496;1.9623,-3.2784,-.6798;1.425,-4.2186,-.9085;2.8127,-3.1618,-1.3473;2.3119,-3.3262,.3688;-3.9981,.6475,-.4037;-4.6746,-.2135,-.503;-4.0461,1.0183,.6375;-4.3065,1.4381,-1.0928;1.4154,1.6912,.2657;2.61,1.0693,-.3266;2.2901,.4071,-1.1568;.9665,2.9505,-.3307;.4416,3.5324,.4338;1.869,3.523,-.6016;.6554,1.0121,1.1608;1.1837,.2133,1.7014;-.1429,-.0955,.2623;3.4714,.2758,.6408;2.9695,-.6422,.9855;4.3969,-.0298,.1231;3.7526,.8837,1.5207;.0833,2.7277,-1.5541;-.2185,3.6939,-1.9884;.6243,2.1683,-2.336;-.8256,2.1634,-1.2945;-.5018,1.6593,1.8722;-1.243,2.0862,1.1693;-1.0236,.8924,2.4644;-.1718,2.4625,2.5615;3.2124,1.8834,-.7704; 0.4984282 0.4409391 0.2824233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0085,-1.2315,-.0752;-.5577,-.991,-.3484;-.4696,-.7253,-1.4061;.3087,-2.1975,-.1291;-2.486,-1.9166,.7814;.1792,-3.0526,.7015;1.3812,-2.1151,-.9306;-2.7504,-.4282,-.8524;2.4207,-3.0507,-.6993;2.0761,-4.0767,-.8921;3.2307,-2.7878,-1.3884;2.7753,-2.9924,.3399;-4.125,-.3255,-.5241;-4.6258,-1.3011,-.59;-4.2488,.0695,.4951;-4.563,.3682,-1.2499;1.1455,2.0363,.2852;2.4138,1.6182,-.3055;2.2198,.8835,-1.1115;.4833,3.1728,-.3424;-.1296,3.6794,.4166;1.2729,3.88,-.6406;.5084,1.2411,1.2351;1.1672,.5693,1.7922;-.1333,-.108,.3165;3.4084,1.0199,.6761;3.0833,.041,1.0544;4.3677,.8673,.1609;3.5805,1.6915,1.5306;-.368,2.7962,-1.5533;-.8278,3.6925,-1.9993;.2478,2.319,-2.3311;-1.1711,2.0995,-1.2738;-.7329,1.6953,1.9415;-1.5403,1.9625,1.2387;-1.1091,.8706,2.5647;-.5584,2.5646,2.6044;2.8553,2.5078,-.7786; 0.000000 1.495735 0.000000 2.096624 1.094096 0.000000 2.511090 1.501474 2.098561 0.000000 1.196287 2.418941 3.204713 2.952637 0.000000 2.950630 2.428142 3.206200 1.199142 2.898337 0.000000 3.605916 2.315590 2.362876 1.341433 4.233826 2.233255 0.000000 1.341491 2.319113 2.365731 3.607121 2.225863 4.229041 4.463338 0.000000 4.828733 3.638170 3.776329 2.348086 5.249168 2.643167 1.417491 5.800009 0.000000 5.044475 4.093173 4.239890 2.690224 5.317833 2.680758 2.081369 6.050415 1.099293 0.000000 5.621003 4.319954 4.236312 3.236078 6.176321 3.707964 2.020558 6.451942 1.095448 1.800108 0.000000 5.114531 3.948265 4.326434 2.633655 5.388288 2.621854 2.080250 6.207248 1.099662 1.783937 1.798925 0.000000 2.345643 3.633091 3.781513 4.828922 2.631098 5.240849 5.804003 1.417047 7.092494 7.256797 7.804887 7.448100 0.000000 2.668380 4.087033 4.274545 5.036414 2.615097 5.274903 6.071468 2.085220 7.261243 7.260220 8.035666 7.648687 1.098671 0.000000 2.652682 3.931961 4.304510 5.128334 2.670969 5.421998 6.205010 2.075795 7.459503 7.688945 8.225233 7.664080 1.100091 1.788385 0.000000 3.234824 4.324570 4.239782 5.618904 3.695988 6.164305 6.449943 2.019365 7.795051 7.997635 8.409534 8.226287 1.095284 1.796094 1.798042 0.000000 4.555843 3.530856 3.618716 4.335515 5.390605 5.196555 4.332183 4.748201 5.336009 6.294476 5.515511 5.286518 5.831890 6.724000 5.745497 6.142088 0.000000 5.265935 3.954685 3.875136 4.361394 6.138671 5.274836 3.923558 5.581659 4.685474 5.734922 4.610054 4.669569 6.825041 7.626204 6.886911 7.150451 1.460266 0.000000 4.839991 3.436665 3.147624 3.756302 5.793759 4.789995 3.118884 5.146843 3.960808 4.967060 3.817956 4.175856 6.485609 7.204631 6.714674 6.803701 2.105730 1.107733 0.000000 5.067351 4.291976 4.151411 5.377359 5.998434 6.319689 5.395746 4.866605 6.527846 7.442710 6.646118 6.612780 5.788548 6.795606 5.720569 5.844133 1.457424 2.478896 2.974555 0.000000 5.280946 4.751937 4.778970 5.918375 6.082759 6.745101 6.137850 5.034979 7.283052 8.169074 7.508231 7.277149 5.734719 6.784884 5.477716 5.778911 2.083915 3.352402 3.958769 1.099273 0.000000 6.100398 5.211872 4.983055 6.174747 7.053509 7.145586 6.003103 5.898519 7.025356 8.001066 6.989398 7.102743 6.843783 7.851239 6.804397 6.838247 2.067079 2.555328 3.177667 1.101190 1.767815 0.000000 3.763691 2.937103 3.434961 3.704705 4.375279 4.339294 4.088535 4.214715 5.081188 5.938144 5.524987 4.884984 5.197855 6.012856 4.954947 5.714532 1.392983 2.479131 2.926333 2.494116 2.649889 3.326664 0.000000 4.100633 3.161077 3.818935 3.476140 4.532874 3.909503 3.829557 4.830779 4.569846 5.442134 5.064012 4.169059 5.845843 6.537047 5.591576 6.490748 2.103245 2.656067 3.104599 3.435520 3.639566 4.109866 1.093516 0.000000 2.220765 1.184018 1.860494 2.181675 3.003622 2.986062 2.806661 2.884043 4.026667 4.700255 4.626477 4.096393 4.085042 4.735795 4.123186 4.722509 2.496899 3.139194 2.925693 3.402709 3.788729 4.335717 1.753807 2.080363 0.000000 5.914043 4.563282 4.734943 4.539606 6.586159 5.197489 4.064378 6.508714 4.408785 5.496299 4.334998 4.075851 7.746143 8.458059 7.718091 8.226566 2.511284 1.520096 2.151013 3.772052 4.433637 3.804472 2.961646 2.543977 3.734349 0.000000 5.368570 4.036086 4.389076 3.756302 5.909590 4.257794 3.389104 6.155269 3.615717 4.664608 3.740448 3.131612 7.388215 7.995989 7.353463 7.992608 2.885797 2.187470 2.479215 4.303380 4.895584 4.570379 2.846561 2.120112 3.303526 1.098665 0.000000 6.716899 5.288927 5.328335 5.094367 7.423465 5.762082 4.359512 7.305609 4.458912 5.550051 4.129518 4.179126 8.603392 9.281676 8.659838 9.055178 3.429985 2.144589 2.496578 4.545033 5.310242 4.392783 4.023410 3.604617 4.608134 1.099531 1.769398 0.000000 6.508414 5.277462 5.555899 5.346342 7.098005 5.896009 5.038292 7.088845 5.367140 6.434608 5.357849 4.899475 8.225895 8.988710 8.062369 8.706228 2.756676 2.176675 3.079795 3.910915 4.354011 3.850817 3.118988 2.674310 4.301741 1.100364 1.788306 1.781815 0.000000 4.593264 3.978746 3.525975 5.236683 5.669810 6.292233 5.250515 4.069863 6.533871 7.324372 6.645155 6.853617 4.991916 5.987073 5.166420 4.856463 2.499581 3.268399 3.248068 1.527277 2.171945 2.167963 3.310765 4.302106 3.462040 4.731346 5.128516 5.393080 5.130376 0.000000 5.416766 4.973255 4.471742 6.283390 6.476355 7.335201 6.304740 4.689510 7.596893 8.367672 7.670623 7.946210 5.402889 6.430128 5.572375 5.056040 3.443250 4.204698 4.238695 2.175865 2.514878 2.508860 4.272714 5.301915 4.504374 5.678522 6.160754 6.296159 5.991458 1.101716 0.000000 4.773483 3.941598 3.261585 5.025080 5.924661 6.168975 4.786167 4.327000 6.018113 6.805728 5.988799 6.460174 5.420338 6.315772 5.767819 5.302675 2.780446 3.047197 2.727044 2.176976 3.089184 2.518972 3.734641 4.572608 3.611912 4.551899 4.968958 5.029011 5.139369 1.100860 1.775795 0.000000 3.637806 3.283905 2.913612 4.686645 4.699157 5.680698 4.939147 3.010202 6.305203 6.988239 6.578352 6.641251 3.894664 4.895642 4.089344 3.808287 2.793006 3.744367 3.605983 2.180872 2.537323 3.089347 3.138798 4.148466 2.911963 5.093027 5.268534 5.852761 5.532502 1.099273 1.783696 1.783073 0.000000 3.776212 3.534172 4.139377 4.530526 4.179023 4.991213 5.218917 4.047829 6.280381 7.016776 6.848053 6.070189 4.654983 5.526448 4.134807 5.158977 2.527412 3.867377 4.324163 2.979680 2.574051 3.932419 1.498707 2.213729 2.500377 4.382675 4.252876 5.465564 4.332988 3.682174 4.419014 4.427849 3.270064 0.000000 3.485241 3.493914 3.919836 4.753410 4.018790 5.328882 5.465109 3.398885 6.676599 7.354590 7.226930 6.631993 3.875978 4.849347 3.387134 4.227456 2.850898 4.258801 4.563520 2.838909 2.369236 3.888787 2.171970 3.094817 2.667766 5.068936 5.010317 6.104515 5.136261 3.140728 3.739632 4.008436 2.543123 1.103248 0.000000 3.492293 3.500780 4.326937 4.321960 3.583810 4.530207 5.228055 4.007072 6.203981 6.824235 6.916928 5.912796 4.479580 5.199566 3.844776 5.170292 3.411434 4.605173 4.959455 4.035734 3.669156 5.000488 2.126368 2.422626 2.638917 4.898682 4.532712 5.981119 4.871984 4.605919 5.373269 5.282771 4.030855 1.100000 1.770997 0.000000 4.867530 4.621819 5.187940 5.558856 5.207632 5.976473 6.177162 5.070583 7.163846 7.954386 7.677694 6.864523 5.555244 6.456938 4.928867 5.976283 2.925861 4.265781 4.934813 3.184125 2.492540 3.951484 2.182781 2.760152 3.543705 4.673298 4.693898 5.754800 4.364180 4.168434 4.747498 5.006915 3.953701 1.107073 1.786542 1.781735 0.000000 6.175205 4.906648 4.679857 5.389469 7.108960 6.345873 4.854585 6.328402 5.576004 6.631341 5.343768 5.613316 7.537675 8.397029 7.618127 7.735005 2.068194 1.100031 1.775688 2.501771 3.422078 2.099036 3.341719 3.635426 4.119903 2.153023 3.081634 2.420973 2.554272 3.327551 4.056981 3.040538 4.077188 4.575372 4.866966 5.438208 4.806317 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2785,.3428,.0226;-1.0129,-.3898,-.2915;-.8148,-.2466,-1.358;-1.0959,-1.8709,-.0593;-3.0502,.1194,.909;-1.7065,-2.4462,.7976;-.2421,-2.4903,-.888;-2.3737,1.429,-.7589;-.0197,-3.8708,-.6555;-.9414,-4.4492,-.8115;.7489,-4.1837,-1.3706;.3292,-4.043,.373;-3.3616,2.3798,-.4011;-4.368,1.94,-.428;-3.1714,2.7708,.6094;-3.2887,3.1893,-1.1353;2.241,.8832,.2171;2.9379,-.2464,-.3917;2.2947,-.6983,-1.1721;2.4234,2.1783,-.426;2.296,2.9632,.3329;3.4709,2.2251,-.7625;1.2795,.6761,1.2036;1.3855,-.2572,1.7634;-.1026,.0304,.3384;3.3657,-1.3322,.5823;2.5093,-1.8827,.9953;3.9938,-2.0603,.049;3.9539,-.9151,1.4135;1.4827,2.4166,-1.6054;1.6766,3.3989,-2.0652;1.6303,1.6525,-2.3841;.4308,2.3864,-1.2877;.6304,1.8173,1.9263;.1487,2.5301,1.2356;-.1594,1.4203,2.5809;1.3384,2.3849,2.5604;3.8247,.1606,-.8996; 0.4792354 0.3988215 0.2621816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9566,-1.0616,-.0313;-.4861,-.8902,-.2819;-.3299,-.4665,-1.2838;.3766,-2.1118,-.1177;-2.4914,-1.8615,.6959;.1696,-3.0754,.5754;1.4532,-2.0164,-.916;-2.6539,-.2165,-.8125;2.4173,-3.0546,-.8199;1.9936,-4.0186,-1.1376;3.2419,-2.7728,-1.4824;2.7824,-3.1534,.213;-4.0626,-.1944,-.6365;-4.506,-1.1766,-.8524;-4.3198,.0924,.3941;-4.4506,.551,-1.3388;1.14,2.0282,.3398;2.3758,1.5538,-.2716;2.1577,.7469,-.9997;.3908,3.0474,-.3724;-.2301,3.5999,.3477;1.1112,3.7702,-.7859;.5409,1.2944,1.3418;1.2237,.6794,1.9346;-.0838,-.1126,.4821;3.4277,1.0554,.7085;3.1324,.1139,1.1932;4.3633,.8606,.164;3.6323,1.805,1.4881;-.4824,2.479,-1.489;-1.0263,3.285,-2.0045;.1305,1.9537,-2.2375;-1.2181,1.7643,-1.0895;-.7041,1.7772,2.0189;-1.5188,1.9852,1.3049;-1.0644,.9959,2.7036;-.5451,2.6954,2.6167;2.7891,2.3947,-.8481; 0.000000 1.501548 0.000000 2.137555 1.098940 0.000000 2.560117 1.504450 2.136809 0.000000 1.206044 2.433218 3.246086 2.991599 0.000000 2.990672 2.437178 3.242316 1.204908 2.927218 0.000000 3.649880 2.330544 2.391070 1.343740 4.264055 2.234656 0.000000 1.345620 2.331210 2.384367 3.641219 2.237825 4.251064 4.485380 0.000000 4.870891 3.661152 3.802792 2.355152 5.274126 2.645709 1.420085 5.811377 0.000000 5.056942 4.082698 4.247168 2.700252 5.303792 2.674244 2.085705 6.013444 1.099914 0.000000 5.662062 4.345517 4.256388 3.241850 6.200483 3.710192 2.022951 6.460946 1.094661 1.797009 0.000000 5.185931 4.006276 4.375709 2.642426 5.451132 2.638988 2.081908 6.263413 1.100018 1.787498 1.797374 0.000000 2.356559 3.660738 3.798111 4.863302 2.650161 5.261195 5.815674 1.419850 7.085467 7.180105 7.792276 7.505430 0.000000 2.680804 4.070266 4.257959 5.025363 2.631554 5.244571 6.018491 2.086612 7.173640 7.099617 7.935729 7.626560 1.099050 0.000000 2.664055 4.014913 4.364231 5.213073 2.692962 5.497463 6.284205 2.080062 7.534342 7.688066 8.301211 7.810836 1.100296 1.788514 0.000000 3.244969 4.348686 4.244771 5.646500 3.714653 6.177445 6.451773 2.023417 7.774195 7.902552 8.381117 8.273275 1.095131 1.795603 1.797312 0.000000 4.390235 3.398250 3.319662 4.234529 5.333260 5.200310 4.246628 4.556316 5.367611 6.282959 5.548674 5.437099 5.741117 6.600753 5.793064 6.021210 0.000000 5.066418 3.763529 3.525209 4.178155 6.024122 5.197497 3.743364 5.359493 4.641109 5.652279 4.575545 4.749508 6.681504 7.426456 6.885477 6.981723 1.458096 0.000000 4.597474 3.191458 2.782340 3.481740 5.594025 4.587333 2.852936 4.910648 3.814641 4.770394 3.714423 4.132012 6.301603 6.937378 6.658006 6.619905 2.114635 1.108503 0.000000 4.744645 4.035165 3.701024 5.165510 5.791930 6.199684 5.202561 4.485201 6.445314 7.285888 6.575401 6.671788 5.514735 6.484759 5.613344 5.532228 1.451742 2.486221 2.967780 0.000000 4.985428 4.541265 4.382549 5.762587 5.921296 6.691062 5.997748 4.667483 7.256326 8.074214 7.484307 7.395928 5.482103 6.522163 5.387962 5.472906 2.085065 3.370543 3.956803 1.099667 0.000000 5.773035 4.952285 4.502681 5.965203 6.847678 7.042833 5.798153 5.483625 6.948757 7.846564 6.916344 7.192136 6.519869 7.485231 6.664397 6.450024 2.074307 2.603100 3.206408 1.101031 1.764375 0.000000 3.697842 2.909271 3.279114 3.709304 4.423990 4.451938 4.109920 4.138872 5.206512 6.040388 5.640351 5.106969 5.227080 6.032544 5.095975 5.714292 1.378883 2.457082 2.897670 2.456488 2.626396 3.313902 0.000000 4.124424 3.209442 3.753002 3.566558 4.668269 4.129990 3.930196 4.835801 4.791164 5.665984 5.259952 4.481498 5.943007 6.636416 5.783415 6.552051 2.090333 2.638058 3.080154 3.409367 3.627802 4.119075 1.093554 0.000000 2.161395 1.161984 1.817676 2.137345 2.983395 2.975018 2.818085 2.879538 4.075080 4.711297 4.690020 4.187364 4.133813 4.740102 4.241811 4.777490 2.470034 3.065101 2.821174 3.307790 3.717806 4.255833 1.763267 2.108783 0.000000 5.832706 4.481570 4.517192 4.474669 6.598794 5.262686 3.996667 6.396612 4.499861 5.586610 4.414658 4.286655 7.712050 8.388226 7.813436 8.155583 2.513120 1.521670 2.150809 3.789387 4.470365 3.869063 2.965126 2.549997 3.707624 0.000000 5.364665 4.034598 4.296509 3.777102 5.981329 4.396714 3.436086 6.132922 3.821450 4.879294 3.937503 3.429051 7.430386 8.012191 7.494908 8.006472 2.891732 2.188916 2.481865 4.309640 4.916604 4.622815 2.851560 2.124279 3.301683 1.099334 0.000000 6.608729 5.175081 5.087613 4.980806 7.394581 5.766149 4.232282 7.166209 4.481506 5.578233 4.143630 4.314376 8.529354 9.156892 8.720051 8.946470 3.432745 2.149515 2.496360 4.566252 5.351316 4.465885 4.023229 3.609056 4.563505 1.099894 1.769782 0.000000 6.462390 5.230540 5.342460 5.340316 7.181250 6.053165 5.013069 6.992488 5.515287 6.594988 5.470998 5.189722 8.229394 8.977751 8.207636 8.654300 2.753121 2.176741 3.079427 3.938573 4.409100 3.922859 3.136712 2.695873 4.301042 1.100680 1.787891 1.783073 0.000000 4.103001 3.578947 2.956559 4.867602 5.258334 5.961380 4.927842 3.526852 6.283087 6.962321 6.438331 6.729029 4.548826 5.473448 4.895668 4.414371 2.485965 3.241499 3.195247 1.527164 2.166386 2.168179 3.234763 4.227331 3.280305 4.705788 5.084720 5.369571 5.123247 0.000000 4.863397 4.548833 3.883045 5.886726 5.993798 6.967129 5.952978 4.041078 7.311160 7.950804 7.428837 7.802384 4.816306 5.774246 5.176209 4.432142 3.430568 4.192217 4.193994 2.174504 2.503200 2.507895 4.197223 5.231513 4.314549 5.671878 6.129950 6.295106 6.007618 1.100590 0.000000 4.279746 3.506099 2.641771 4.591562 5.480463 5.762469 4.388357 3.807007 5.685295 6.352178 5.708846 6.254633 4.975937 5.763272 5.495029 4.874646 2.769039 3.011017 2.664212 2.177760 3.085980 2.523628 3.662626 4.497327 3.422271 4.511936 4.915908 4.987857 5.115142 1.100900 1.779034 0.000000 3.106568 2.869533 2.408883 4.302433 4.237318 5.302783 4.632444 2.461966 6.042414 6.615116 6.374270 6.471795 3.483155 4.417578 3.823114 3.461638 2.770119 3.691847 3.526950 2.179339 2.532037 3.089000 3.037438 4.035422 2.697955 5.031813 5.182789 5.791408 5.492920 1.100844 1.785186 1.781263 0.000000 3.719064 3.529395 4.010201 4.566942 4.264433 5.137535 5.259207 3.974093 6.414711 7.129746 6.966526 6.302974 4.713625 5.605719 4.307182 5.178231 2.506562 3.844721 4.285236 2.920735 2.517872 3.890236 1.497168 2.220034 2.513572 4.394302 4.262236 5.473508 4.368840 3.584232 4.308733 4.341076 3.150606 0.000000 3.355607 3.442718 3.758323 4.732966 4.014203 5.384382 5.456916 3.258665 6.738490 7.372165 7.285026 6.789498 3.871740 4.855291 3.501052 4.200132 2.828880 4.223674 4.512335 2.754730 2.276922 3.804557 2.172769 3.102084 2.671491 5.068369 5.014741 6.096371 5.157531 3.020534 3.589472 3.907690 2.423235 1.103118 0.000000 3.536853 3.578456 4.310126 4.437747 3.772548 4.756756 5.339862 4.044678 6.398757 7.017986 7.090130 6.182008 4.643550 5.404586 4.092378 5.292000 3.393008 4.582373 4.915138 3.973495 3.609337 4.960512 2.126168 2.434509 2.669379 4.915602 4.546652 5.994007 4.918462 4.485108 5.235285 5.173041 3.873177 1.099626 1.772471 0.000000 4.808356 4.611172 5.025735 5.606769 5.314478 6.162771 6.218951 4.968492 7.324603 8.100588 7.813208 7.145557 5.595322 6.535764 5.095474 5.957986 2.910196 4.263527 4.917394 3.151998 2.462906 3.934004 2.183545 2.767369 3.557371 4.702633 4.713250 5.785797 4.417900 4.111887 4.683513 4.956893 3.880217 1.107168 1.781455 1.779241 0.000000 5.927529 4.673156 4.254921 5.163507 6.955771 6.229740 4.609415 6.036998 5.462033 6.468949 5.225903 5.648640 7.327613 8.122384 7.574948 7.486875 2.065201 1.100123 1.771076 2.530636 3.463799 2.170545 3.325788 3.624412 4.038532 2.150489 3.080069 2.419887 2.552734 3.334729 4.085026 3.031993 4.063710 4.561061 4.833349 5.424106 4.817969 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1936,.0348,.1229;-.8396,-.5354,-.1875;-.563,-.2863,-1.2214;-.6587,-2.0123,.0346;-2.999,-.3738,.9222;-1.2577,-2.7236,.8009;.2795,-2.4846,-.8034;-2.4486,1.074,-.693;.6327,-3.8532,-.6656;-.2199,-4.5074,-.9;1.448,-4.0346,-1.3731;.9701,-4.0676,.3592;-3.6605,1.7802,-.4728;-4.5327,1.1244,-.6037;-3.6835,2.203,.5428;-3.6876,2.5868,-1.2131;2.0209,1.2638,.1718;2.8374,.2249,-.4447;2.2142,-.4099,-1.1061;1.808,2.4836,-.586;1.5742,3.2996,.1131;2.7589,2.7497,-1.0731;1.208,.9568,1.2425;1.5487,.1172,1.8547;-.0669,-.0133,.5058;3.5815,-.6726,.5332;2.9027,-1.3316,1.093;4.2733,-1.3191,-.0265;4.1687,-.0791,1.2505;.7009,2.3551,-1.63;.5781,3.2985,-2.1834;.939,1.5653,-2.3592;-.2604,2.1026,-1.1569;.3916,2.0106,1.9242;-.2672,2.552,1.2243;-.2549,1.5323,2.6741;1.0081,2.7652,2.4498;3.5656,.7348,-1.0927; 0.4795074 0.4193532 0.2714702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0583,-1.1512,-.1015;-.6112,-.9239,-.4352;-.4809,-.5874,-1.4737;.4021,-1.9652,-.0585;-2.51,-1.8056,.8149;.3283,-2.7821,.8306;1.5132,-1.809,-.7977;-2.8394,-.4287,-.9261;2.6161,-2.6515,-.4879;2.3707,-3.7068,-.6777;3.4355,-2.339,-1.1425;2.9129,-2.5363,.5647;-4.2411,-.4684,-.6895;-4.6268,-1.4922,-.7977;-4.4795,-.1031,.3202;-4.6996,.1841,-1.4397;1.2013,1.9731,.33;2.2963,1.3664,-.4096;1.9162,.6938,-1.2057;.5742,3.1443,-.2473;.0505,3.7021,.5425;1.3694,3.8123,-.6136;.5168,1.2084,1.2377;1.1262,.4489,1.735;-.3113,-.0092,.1846;3.296,.5937,.4409;2.869,-.3358,.845;4.1587,.3107,-.1798;3.6592,1.2065,1.28;-.396,2.8335,-1.3863;-.827,3.7613,-1.7897;.1163,2.3093,-2.2079;-1.2212,2.1928,-1.0405;-.6425,1.7736,1.9954;-1.4313,2.1688,1.3341;-1.0965,.9801,2.606;-.3594,2.5936,2.684;2.8235,2.184,-.9242; 0.000000 1.502418 0.000000 2.165444 1.099409 0.000000 2.591863 1.500911 2.163505 0.000000 1.213279 2.438393 3.292279 3.044379 0.000000 3.037201 2.436772 3.283556 1.209713 3.001599 0.000000 3.697680 2.329716 2.434306 1.343612 4.334292 2.236543 0.000000 1.346162 2.334799 2.426433 3.690598 2.244013 4.319614 4.568010 0.000000 4.924486 3.660972 3.850195 2.357450 5.356289 2.643829 1.422038 5.907254 0.000000 5.145831 4.085949 4.300733 2.700444 5.446440 2.702185 2.085984 6.160611 1.099965 0.000000 5.716330 4.344900 4.303049 3.242912 6.282074 3.707300 2.023640 6.562814 1.094261 1.794588 0.000000 5.203404 4.002358 4.412670 2.649356 5.477622 2.609854 2.084304 6.305067 1.099744 1.791011 1.796234 0.000000 2.361447 3.667211 3.842935 4.919047 2.654794 5.342573 5.909341 1.422069 7.199146 7.362283 7.914176 7.551746 0.000000 2.682959 4.071826 4.297005 5.104856 2.679491 5.372948 6.148148 2.083817 7.341669 7.340604 8.113989 7.732653 1.099345 0.000000 2.671766 4.025936 4.409203 5.238320 2.649963 5.527417 6.330204 2.085442 7.582538 7.804343 8.353762 7.786383 1.099857 1.789119 0.000000 3.248192 4.353451 4.288844 5.705666 3.719836 6.263663 6.556224 2.024814 7.903626 8.106189 8.522635 8.328857 1.095002 1.796546 1.796729 0.000000 4.535631 3.501855 3.555136 4.037257 5.318566 4.860469 3.958940 4.865543 4.904835 5.885924 5.074837 4.829003 6.051412 6.873596 6.048252 6.415075 0.000000 5.039405 3.701266 3.558400 3.848457 5.887400 4.756149 3.293480 5.464849 4.031328 5.080792 3.945203 4.069454 6.795753 7.500096 6.971585 7.169527 1.454051 0.000000 4.518860 3.098110 2.731194 3.267865 5.470033 4.330134 2.567726 4.894295 3.492307 4.455429 3.392691 3.815961 6.287257 6.910587 6.623293 6.639588 2.122736 1.109276 0.000000 5.040110 4.241566 4.067277 5.115876 5.928121 6.028662 5.071509 4.987988 6.149698 7.095817 6.249416 6.196656 6.036102 6.989326 6.033847 6.164256 1.448578 2.480542 2.953704 0.000000 5.330693 4.774285 4.769383 5.709895 6.079946 6.496543 5.857304 5.250914 6.929098 7.859028 7.126870 6.863801 6.109751 7.117179 5.920284 6.234530 2.087817 3.377242 3.947995 1.099613 0.000000 6.053700 5.136713 4.849764 5.884102 6.975032 6.830457 5.626146 5.983114 6.584091 7.585719 6.510504 6.638916 7.057466 8.007857 7.100088 7.118940 2.073959 2.623576 3.220909 1.101202 1.757283 0.000000 3.740585 2.935554 3.401718 3.429952 4.292372 4.015575 3.773582 4.315811 4.720514 5.591472 5.173734 4.496297 5.400294 6.155698 5.246388 5.952230 1.370066 2.430050 2.862351 2.440583 2.630507 3.306716 0.000000 4.009237 3.100474 3.735300 3.093384 4.376244 3.448773 3.415045 4.855691 4.095612 4.963907 4.624424 3.670653 5.960473 6.578719 5.807741 6.639982 2.074242 2.609636 3.054778 3.391053 3.627981 4.109354 1.093322 0.000000 2.106672 1.144940 1.764430 2.096167 2.908389 2.918125 2.744644 2.793052 4.000501 4.648591 4.607364 4.114175 4.051941 4.667760 4.171432 4.683331 2.497656 3.007466 2.718273 3.303821 3.746014 4.250333 1.810259 2.163289 0.000000 5.657468 4.282093 4.396049 3.895125 6.293317 4.511644 3.238125 6.368419 3.443279 4.538910 3.335744 3.155803 7.694993 8.285854 7.807526 8.224002 2.510505 1.523038 2.150549 3.793043 4.495045 3.896478 2.955735 2.530545 3.666260 0.000000 5.083147 3.754453 4.081801 3.091374 5.576217 3.526920 2.589717 5.977524 2.683790 3.732311 2.878096 2.218666 7.274942 7.760284 7.370818 7.923006 2.894379 2.190773 2.484581 4.309358 4.933587 4.645735 2.841015 2.108387 3.264470 1.099875 0.000000 6.387061 4.933685 4.899683 4.393939 7.066808 5.025743 3.445842 7.076552 3.353934 4.425475 2.910417 3.195543 8.451250 8.989870 8.662538 8.948427 3.430752 2.153136 2.495641 4.569798 5.375970 4.497754 4.009805 3.589112 4.496244 1.099846 1.769621 0.000000 6.336988 5.071193 5.285989 4.739259 6.881039 5.215944 4.244515 7.055012 4.370134 5.443702 4.299916 3.882980 8.312596 8.958702 8.299079 8.849462 2.744362 2.176680 3.078900 3.950319 4.449110 3.952045 3.142691 2.682764 4.294509 1.100764 1.786829 1.784113 0.000000 4.504639 3.881894 3.423035 5.042564 5.553007 6.080683 5.054191 4.101686 6.321836 7.136727 6.441680 6.602343 5.115932 6.079264 5.311319 5.054001 2.497556 3.217963 3.155540 1.528206 2.162009 2.161486 3.218693 4.212615 3.249009 4.688966 5.067931 5.344781 5.118763 0.000000 5.338460 4.881887 4.373877 6.107424 6.372417 7.142660 6.122881 4.727786 7.394208 8.199708 7.470093 7.693568 5.545934 6.559116 5.720653 5.283564 3.435889 4.170822 4.156445 2.173301 2.492556 2.492047 4.181971 5.216386 4.287297 5.657601 6.114646 6.273511 6.006389 1.099690 0.000000 4.597900 3.758333 3.047308 4.792958 5.741705 5.932941 4.571705 4.227950 5.815214 6.604319 5.810241 6.244071 5.385900 6.239919 5.773358 5.319715 2.780578 2.979186 2.617996 2.179715 3.083709 2.524178 3.639338 4.475206 3.358935 4.479926 4.888166 4.944631 5.092573 1.101070 1.781362 0.000000 3.572782 3.233029 2.909472 4.570356 4.592497 5.536418 4.852896 3.082834 6.204667 6.916584 6.498683 6.483253 4.040413 5.023550 4.211737 4.036513 2.792004 3.667985 3.481056 2.181328 2.530081 3.084867 3.029887 4.031745 2.679133 5.015647 5.165161 5.764322 5.493312 1.100463 1.782416 1.779144 0.000000 3.867239 3.631167 4.199391 4.391822 4.206175 4.801401 5.028259 4.267500 6.030523 6.801481 6.587105 5.767443 5.018439 5.860131 4.588066 5.548561 2.492549 3.819249 4.237913 2.896374 2.512050 3.874360 1.495901 2.225063 2.562574 4.395506 4.254861 5.470250 4.397551 3.552499 4.279282 4.304732 3.118878 0.000000 3.671057 3.656275 4.047703 4.731884 4.150869 5.278392 5.388681 3.720048 6.552649 7.281910 7.080955 6.450014 4.352599 5.306521 3.934608 4.723925 2.824353 4.192810 4.453328 2.733962 2.274512 3.786596 2.174165 3.107969 2.705455 5.062212 5.000498 6.082200 5.180961 2.985720 3.558054 3.867951 2.384058 1.102548 0.000000 3.577437 3.620812 4.413671 4.245064 3.600904 4.397341 5.116185 4.183117 6.045288 6.691242 6.753337 5.710373 4.779827 5.491854 4.224049 5.475770 3.383225 4.555766 4.867038 3.951810 3.603231 4.946503 2.127797 2.445719 2.731035 4.912402 4.534160 5.985574 4.942387 4.457007 5.208709 5.139269 3.844948 1.099385 1.772804 0.000000 4.966710 4.708023 5.236359 5.374322 5.241344 5.727622 5.917033 5.321405 6.813634 7.645233 7.305701 6.443227 5.985274 6.857574 5.462099 6.453525 2.891664 4.257828 4.890484 3.125259 2.445970 3.917601 2.185949 2.776154 3.608779 4.732097 4.731370 5.816035 4.477092 4.077535 4.647176 4.923199 3.843854 1.107559 1.775218 1.775596 0.000000 5.969203 4.657721 4.347514 4.881363 6.883793 5.828087 4.204370 6.236493 4.859506 5.913260 4.569405 4.950319 7.549688 8.308806 7.753156 7.801407 2.061287 1.100486 1.767145 2.537617 3.484960 2.205014 3.308451 3.600277 3.983196 2.148355 3.079172 2.417926 2.551902 3.316730 4.069798 2.998764 4.046360 4.550286 4.816940 5.410914 4.828748 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2962,-.4339,-.0008;-.866,-.6691,-.3963;-.6814,-.3871,-1.4428;-.2135,-1.9759,-.0509;-2.8903,-.9172,.9402;-.5008,-2.7315,.849;.8584,-2.1725,-.8369;-2.8469,.4988,-.8;1.6552,-3.3183,-.5641;1.0848,-4.2436,-.7326;2.5026,-3.2755,-1.2551;2.0176,-3.3047,.4741;-4.1796,.8983,-.5053;-4.8699,.0466,-.5868;-4.2488,1.3168,.5094;-4.4429,1.6637,-1.2428;1.7912,1.5144,.2631;2.6096,.5981,-.5147;2.005,.0804,-1.2873;1.5372,2.8246,-.3001;1.2479,3.5157,.5048;2.4849,3.2118,-.7058;.9414,.9991,1.2062;1.3037,.0858,1.6859;-.2695,.1043,.201;3.3532,-.4507,.3018;2.6748,-1.2015,.7329;4.0572,-.9872,-.3509;3.9249,.0155,1.1188;.471,2.8358,-1.3948;.3345,3.853,-1.7897;.7586,2.1802,-2.2313;-.4975,2.4839,-1.0085;.0497,1.896,2.0051;-.6035,2.5198,1.3729;-.603,1.2822,2.6423;.6037,2.5844,2.6728;3.3433,1.2116,-1.0591; 0.5073749 0.4105716 0.2741219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8283,-1.0719,.0321;-.4553,-1.1525,-.5526;-.4114,-.8744,-1.6102;.4252,-2.3188,-.2603;-2.1803,-1.5024,1.1099;.4015,-3.0208,.7254;1.425,-2.3626,-1.1504;-2.5455,-.1603,-.6393;2.4119,-3.3673,-.9511;1.9699,-4.3681,-1.0572;3.1667,-3.2116,-1.7284;2.872,-3.2782,.0425;-3.8261,.1636,-.1119;-4.4712,-.7265,-.103;-3.7473,.5592,.9102;-4.2452,.9258,-.7769;1.0221,2.1001,.3884;2.3447,1.7746,-.1075;2.3064,1.0142,-.9139;.2777,3.0799,-.3761;-.5252,3.4952,.2489;.9552,3.9239,-.5829;.3674,1.1583,1.1467;1.0453,.5813,1.781;.0761,-.2672,-.0615;3.321,1.3102,.9651;3.0684,.3168,1.3605;4.3298,1.2409,.534;3.3499,2.0202,1.8055;-.3094,2.5859,-1.7006;-.8317,3.4039,-2.2171;.4817,2.2093,-2.3674;-1.0299,1.7715,-1.5424;-1.0217,1.3882,1.6516;-1.7469,1.5747,.8436;-1.365,.4974,2.197;-1.1034,2.2437,2.3516;2.7462,2.6899,-.57; 0.000000 1.494423 0.000000 2.177998 1.094502 0.000000 2.591933 1.490232 2.146724 0.000000 1.212841 2.421143 3.304940 3.054920 0.000000 3.041483 2.420285 3.274603 1.210374 3.019786 0.000000 3.694305 2.314570 2.408037 1.339351 4.341350 2.235940 0.000000 1.340275 2.315364 2.450891 3.691566 2.234859 4.327799 4.569056 0.000000 4.920839 3.644874 3.823645 2.350280 5.367901 2.640564 1.422382 5.912548 0.000000 5.145584 4.059050 4.264053 2.687156 5.489304 2.729922 2.080294 6.186181 1.099174 0.000000 5.712048 4.329149 4.275470 3.235517 6.290332 3.701895 2.022003 6.567050 1.094596 1.794559 0.000000 5.192343 3.992971 4.392151 2.645611 5.460660 2.576061 2.086929 6.287753 1.098653 1.791966 1.796537 0.000000 2.353449 3.645361 3.870718 4.925216 2.641453 5.358577 5.918989 1.422337 7.216976 7.417772 7.931262 7.532262 0.000000 2.668844 4.063360 4.333041 5.151175 2.705822 5.449146 6.207989 2.077659 7.420946 7.460490 8.194847 7.775300 1.099370 0.000000 2.667285 3.988362 4.419951 5.202168 2.597255 5.483012 6.287757 2.088774 7.537791 7.799684 8.305735 7.700276 1.098796 1.789876 0.000000 3.238410 4.328201 4.316616 5.710257 3.704131 6.278932 6.565418 2.021795 7.923315 8.168933 8.541698 8.306662 1.094932 1.798749 1.796866 0.000000 4.279343 3.694266 3.859690 4.505894 4.873774 5.169350 4.737650 4.346569 5.798121 6.695141 6.106896 5.698030 5.244503 6.197347 5.039208 5.520985 0.000000 5.053286 4.075094 4.107538 4.523669 5.718105 5.240809 4.364591 5.285851 5.211108 6.226964 5.307105 5.082471 6.377603 7.260302 6.294880 6.677980 1.449540 0.000000 4.726779 3.528825 3.382112 3.882639 5.528116 4.753678 3.497906 4.999579 4.382934 5.394690 4.388719 4.433874 6.242962 7.044427 6.338947 6.553683 2.127131 1.109024 0.000000 4.673271 4.299089 4.199391 5.401927 5.408135 6.200611 5.615727 4.305628 6.815579 7.668103 7.053946 6.879762 5.041407 6.092270 4.920311 5.025712 1.448667 2.459315 2.944838 0.000000 4.754333 4.716863 4.750056 5.913088 5.334525 6.598816 6.330455 4.270013 7.560460 8.352379 7.907015 7.580389 4.703802 5.789480 4.409056 4.636049 2.088013 3.365026 3.940223 1.098950 0.000000 5.751888 5.268858 5.093831 6.273430 6.491708 7.088557 6.329492 5.379439 7.444421 8.367285 7.557665 7.479012 6.101014 7.162589 5.971971 6.005878 2.067465 2.603091 3.225175 1.101862 1.751343 0.000000 3.322264 2.984056 3.512755 3.751411 3.684024 4.200480 4.334940 3.662460 5.390927 6.161656 5.932818 5.212940 4.489917 5.341067 4.164888 5.003119 1.374898 2.421214 2.833085 2.453439 2.657770 3.314430 0.000000 3.748221 3.271633 3.967579 3.600210 3.898318 3.808398 4.171711 4.393368 4.992309 5.779783 5.585856 4.610236 5.242942 5.974284 4.871190 5.886584 2.060711 2.584342 3.006674 3.389021 3.647579 4.095060 1.093109 0.000000 2.069537 1.143382 1.733459 2.090473 2.826583 2.882249 2.719461 2.686655 3.982171 4.625412 4.582513 4.110193 3.926274 4.570660 4.030647 4.539752 2.588701 3.052476 2.709759 3.367935 3.822814 4.313968 1.891279 2.248162 0.000000 5.749727 4.756964 5.033470 4.801696 6.180266 5.228612 4.643156 6.257118 5.135868 6.177182 5.265465 4.701668 7.318135 8.124466 7.108289 7.773658 2.498288 1.522956 2.155808 3.767250 4.481074 3.850314 2.962986 2.524958 3.751158 0.000000 5.260315 4.270346 4.728010 4.069404 5.560738 4.319247 4.022995 5.978547 4.398574 5.385190 4.690489 3.834009 7.051683 7.750919 6.834931 7.643912 2.883158 2.191843 2.497980 4.294026 4.924616 4.610197 2.837119 2.083183 3.364117 1.098577 0.000000 6.597133 5.459507 5.617070 5.342999 7.087904 5.799142 4.925393 7.113994 5.207600 6.289774 5.127926 4.773718 8.252021 9.040660 8.114531 8.680346 3.420570 2.153384 2.498345 4.541972 5.360378 4.453539 4.010251 3.574549 4.552196 1.099232 1.768584 0.000000 6.286486 5.486970 5.847565 5.625688 6.593676 5.939050 5.625938 6.744431 6.124070 7.135109 6.316143 5.604421 7.656291 8.506305 7.301189 8.096481 2.726408 2.174921 3.081516 3.914142 4.428851 3.881111 3.173657 2.717064 4.408629 1.100540 1.782940 1.784364 0.000000 4.323035 3.913457 3.463012 5.164282 5.302213 6.150291 5.272420 3.696964 6.588488 7.346227 6.759844 6.895489 4.556107 5.553789 4.768921 4.370276 2.524449 3.200053 3.151495 1.530704 2.161897 2.153764 3.256226 4.239723 3.312927 4.681157 5.092065 5.322108 5.099327 0.000000 5.107335 4.865522 4.341522 6.177176 6.079450 7.173271 6.283517 4.257884 7.613982 8.342514 7.745368 7.967035 4.888504 5.897081 5.135466 4.457237 3.453279 4.146587 4.154131 2.173727 2.486658 2.476680 4.218472 5.241675 4.352896 5.635134 6.127025 6.236032 5.965012 1.099384 0.000000 4.675454 3.933618 3.298505 4.994595 5.740641 6.076631 4.824143 4.214858 6.068716 6.869668 6.083001 6.452381 5.275358 6.186919 5.599141 5.149859 2.810420 2.960826 2.621129 2.182899 3.084257 2.519639 3.669652 4.491896 3.408006 4.469360 4.916268 4.915621 5.067037 1.101152 1.781825 0.000000 3.346830 3.140031 2.718076 4.526719 4.367677 5.491622 4.823978 2.616114 6.213132 6.850429 6.517478 6.575440 3.528457 4.489338 3.856032 3.411621 2.836668 3.666993 3.478475 2.186824 2.536680 3.081276 3.091883 4.094897 2.751842 5.042883 5.228724 5.772297 5.518432 1.098823 1.777435 1.776930 0.000000 3.053738 3.410900 4.016354 4.414748 3.160922 4.724680 5.282546 3.157167 6.417026 7.030021 7.079884 6.286880 3.531877 4.410192 2.943817 4.062349 2.505814 3.817845 4.218716 2.943065 2.579427 3.915454 1.495785 2.222710 2.623033 4.397246 4.238109 5.468859 4.419746 3.630216 4.366409 4.368800 3.216863 0.000000 2.769471 3.324988 3.715261 4.593027 3.118936 5.074331 5.435018 2.418046 6.703779 7.262541 7.325837 6.747379 2.688365 3.689682 2.244438 3.047765 2.854869 4.205415 4.453354 2.802172 2.352538 3.854196 2.176173 3.108431 2.745106 5.076219 5.003709 6.093695 5.205898 3.092154 3.681182 3.959789 2.499121 1.101618 0.000000 2.713659 3.333144 4.157645 4.144131 2.417779 4.202884 5.212351 3.141706 6.253955 6.736776 7.049972 6.070374 3.391027 4.054152 2.708298 4.162096 3.396684 4.550140 4.839834 3.998546 3.672457 4.985178 2.131045 2.447447 2.786120 4.912902 4.515306 5.979029 4.970239 4.546057 5.311848 5.212896 3.964609 1.099464 1.771447 0.000000 4.110797 4.515350 5.088946 5.474864 4.090820 5.711750 6.314578 4.099277 7.399200 8.048584 8.039888 7.185142 4.220044 5.117579 3.450469 4.625563 2.896894 4.260992 4.878674 3.169668 2.514334 3.958806 2.189290 2.775984 3.676827 4.729511 4.700941 5.816169 4.492211 4.143346 4.721515 4.978211 3.923183 1.108413 1.770785 1.772510 0.000000 5.953103 5.001429 4.874135 5.528958 6.683421 6.307747 5.254463 6.010841 6.078340 7.117192 6.028746 6.000708 7.056007 7.998819 6.992634 7.213540 2.058918 1.101254 1.766214 2.506657 3.467159 2.175056 3.309247 3.586950 4.016509 2.142508 3.076027 2.413704 2.540754 3.259788 4.003058 2.930807 4.006049 4.563619 4.840439 5.418964 4.853232 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7439,1.9731,.0268;-1.0659,.6137,-.5039;-.8636,.5007,-1.5736;-2.3307,-.0714,-.1146;-1.049,2.4143,1.1146;-2.9589,.0843,.9082;-2.5793,-1.0757,-.9653;.2218,2.5258,-.7204;-3.7065,-1.8929,-.6744;-4.6342,-1.3067,-.7383;-3.7144,-2.6824,-1.4324;-3.6261,-2.3353,.3281;.7664,3.7555,-.2575;-.0145,4.5285,-.2202;1.2082,3.644,.7423;1.5402,4.0365,-.9794;1.9799,-1.3161,.3002;1.4295,-2.5862,-.1297;.6349,-2.4537,-.892;3.0112,-.7494,-.5447;3.5803,-.003,.027;3.7294,-1.5524,-.7758;1.196,-.5065,1.0879;.5641,-1.0721,1.7775;-.2417,-.0332,-.0461;.891,-3.4524,1.0013;-.0268,-3.0417,1.4439;.6444,-4.4498,.6104;1.6393,-3.5673,1.8;2.5299,-.1284,-1.8585;3.3834,.2498,-2.439;1.9981,-.8702,-2.4745;1.8443,.7113,-1.6792;1.6627,.8442,1.5298;1.9057,1.5114,.6876;.8691,1.333,2.113;2.5625,.8129,2.1764;2.2436,-3.1341,-.6295; 0.4671313 0.4292656 0.2744184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9266,-1.1795,-.038;-.4923,-1.0054,-.371;-.3521,-.6079,-1.3753;.3248,-2.2344,-.2149;-2.3869,-1.9127,.7889;.1284,-3.133,.5579;1.3497,-2.2028,-1.0678;-2.6636,-.326,-.7455;2.2168,-3.3262,-1.0516;1.6759,-4.2281,-1.3682;3.0196,-3.0982,-1.7619;2.6319,-3.494,-.0492;-4.0551,-.3217,-.4682;-4.4946,-1.3046,-.6867;-4.2451,-.0697,.5838;-4.4889,.4407,-1.1236;1.159,2.1766,.4294;2.4283,1.7443,-.1317;2.2869,.8798,-.8091;.4253,3.112,-.4069;-.2971,3.6498,.222;1.1485,3.8684,-.7544;.5017,1.3656,1.3628;1.1826,.7936,1.9996;-.0596,-.1886,.3449;3.4814,1.4174,.9154;3.246,.5105,1.4834;4.4455,1.2494,.416;3.5995,2.2487,1.6264;-.2844,2.498,-1.6172;-.7906,3.281,-2.202;.4323,1.9916,-2.282;-1.0407,1.7619,-1.3111;-.7855,1.7776,2.0055;-1.5866,1.9568,1.2733;-1.1309,.9821,2.6799;-.6906,2.701,2.6126;2.8077,2.5718,-.7524; 0.000000 1.482679 0.000000 2.143330 1.089092 0.000000 2.492509 1.484078 2.109545 0.000000 1.197177 2.399613 3.244446 2.909348 0.000000 2.897238 2.403110 3.216247 1.201372 2.805195 0.000000 3.583525 2.304884 2.352605 1.333759 4.182554 2.236006 0.000000 1.331254 2.305711 2.412258 3.585233 2.224525 4.168119 4.442198 0.000000 4.775242 3.631622 3.754106 2.339205 5.155520 2.643749 1.419153 5.736978 0.000000 4.903213 4.010229 4.149634 2.670369 5.149860 2.702651 2.073279 5.869067 1.098245 0.000000 5.578287 4.318297 4.209441 3.225107 6.094416 3.706999 2.017878 6.404401 1.095894 1.799208 0.000000 5.112416 4.007197 4.358047 2.633815 5.328379 2.601289 2.085326 6.209958 1.097921 1.786823 1.800091 0.000000 2.334848 3.629081 3.823162 4.786006 2.625732 5.143717 5.754144 1.418841 6.978807 6.993936 7.709299 7.413184 0.000000 2.651586 4.025812 4.256688 4.930827 2.643715 5.124792 5.925161 2.076896 7.018671 6.861950 7.799672 7.482412 1.098680 0.000000 2.644628 3.983804 4.391232 5.119350 2.625204 5.339654 6.211298 2.081825 7.418596 7.494136 8.212778 7.708450 1.098363 1.789305 0.000000 3.220108 4.316253 4.274986 5.581510 3.689798 6.076024 6.409419 2.015545 7.691588 7.737122 8.325128 8.206224 1.094994 1.799254 1.798709 0.000000 4.582912 3.673229 3.646053 4.535189 5.424499 5.410217 4.632251 4.717640 5.796011 6.672306 6.007262 5.878277 5.850971 6.732576 5.854389 6.109301 0.000000 5.246219 4.018474 3.848371 4.501312 6.116184 5.436297 4.197588 5.530897 5.157663 6.145346 5.143631 5.242892 6.812928 7.584872 6.952479 7.108478 1.453592 0.000000 4.752761 3.386702 3.081895 3.728415 5.674153 4.757131 3.232333 5.095642 4.213602 5.174648 4.155604 4.452679 6.463774 7.125645 6.746004 6.797241 2.118443 1.107347 0.000000 4.907609 4.218520 3.921671 5.350743 5.880977 6.326008 5.434949 4.634247 6.713820 7.507698 6.865291 6.973909 5.645168 6.617420 5.737357 5.639031 1.453440 2.440911 2.934237 0.000000 5.103415 4.696807 4.547717 5.933010 5.969040 6.804351 6.215191 4.726884 7.523699 8.275445 7.776307 7.725638 5.510999 6.556711 5.436137 5.447886 2.081667 3.344201 3.925923 1.098471 0.000000 5.954067 5.156838 4.761777 6.181722 6.949951 7.195986 6.082693 5.667937 7.279607 8.136922 7.283531 7.543387 6.686982 7.655648 6.811002 6.607940 2.064851 2.556844 3.198573 1.102667 1.758072 0.000000 3.786399 3.100963 3.481500 3.934525 4.406908 4.585253 4.400118 4.162468 5.548388 6.334636 6.002440 5.490655 5.192688 6.024406 5.019859 5.651875 1.400376 2.467595 2.853115 2.487455 2.675215 3.341384 0.000000 4.208617 3.414933 3.963520 3.848196 4.640193 4.313676 4.291355 4.856236 5.229990 6.066598 5.715743 4.968040 5.896407 6.621875 5.675365 6.484214 2.092605 2.645472 3.019270 3.426322 3.675204 4.127994 1.093794 0.000000 2.148086 1.169175 1.794526 2.155561 2.930206 2.958079 2.835345 2.826454 4.120323 4.718579 4.731362 4.280809 4.079556 4.688140 4.193998 4.708609 2.662000 3.186372 2.824741 3.419635 3.847623 4.373440 1.940813 2.290396 0.000000 6.074494 4.828580 4.903546 4.957546 6.748536 5.663600 4.645780 6.599970 5.288716 6.351896 5.269886 5.076751 7.857326 8.578596 7.875296 8.284735 2.491233 1.520660 2.165591 3.736251 4.443127 3.773365 3.013571 2.617112 3.929804 0.000000 5.650358 4.439796 4.729618 4.353377 6.171200 4.883705 4.179312 6.371154 4.712337 5.749018 4.858589 4.331436 7.603109 8.241377 7.567193 8.162711 2.871012 2.190868 2.512391 4.277538 4.898975 4.547902 2.876987 2.145747 3.565375 1.095743 0.000000 6.834411 5.485003 5.447477 5.432750 7.537879 6.153254 4.868592 7.373640 5.296905 6.391931 5.067307 5.099460 8.689650 9.362883 8.791738 9.102044 3.414844 2.148035 2.509381 4.506453 5.319008 4.370312 4.057554 3.655455 4.729556 1.098701 1.767582 0.000000 6.712694 5.596545 5.725818 5.849080 7.338609 6.492472 5.668883 7.175060 6.337470 7.390328 6.356579 6.059843 8.341844 9.137275 8.246143 8.732269 2.719176 2.171895 3.086824 3.867118 4.372476 3.781413 3.231937 2.845660 4.579435 1.100248 1.779557 1.783161 0.000000 4.326022 3.724168 3.115975 4.973178 5.446435 6.050525 5.006966 3.794136 6.363696 7.010371 6.500287 6.845916 4.846513 5.749020 5.208108 4.706744 2.524896 3.183259 3.143691 1.531528 2.170137 2.162331 3.283383 4.258916 3.334322 4.665052 5.101726 5.297587 5.066291 0.000000 5.086238 4.670604 3.999907 5.967600 6.202290 7.042798 5.995009 4.317462 7.350037 7.947736 7.443453 7.889771 5.161642 6.086389 5.560725 4.786181 3.456109 4.124130 4.144472 2.174726 2.501060 2.490072 4.248136 5.266351 4.365663 5.607219 6.127991 6.196584 5.915633 1.100643 0.000000 4.544877 3.672696 2.862679 4.705708 5.711564 5.866783 4.462032 4.161360 5.742628 6.408387 5.733302 6.317882 5.364486 6.138754 5.860013 5.288175 2.813173 2.944276 2.616307 2.184319 3.090537 2.523658 3.698839 4.508953 3.449025 4.455344 4.928418 4.892416 5.037128 1.100875 1.778841 0.000000 3.325225 2.973539 2.468583 4.363034 4.441209 5.368358 4.635974 2.704240 6.047067 6.577508 6.348945 6.534853 3.760042 4.660721 4.148867 3.697325 2.835483 3.664041 3.478922 2.188536 2.543120 3.088695 3.112192 4.103836 2.740243 5.052263 5.267937 5.774413 5.513348 1.098909 1.778822 1.779111 0.000000 3.771351 3.671376 4.160284 4.717949 4.202781 5.200449 5.463366 3.939678 6.664006 7.315041 7.241915 6.609857 4.606171 5.523200 4.171661 5.029311 2.534595 3.859698 4.262331 3.010977 2.631356 3.965885 1.496518 2.200387 2.674031 4.418642 4.258056 5.492615 4.426418 3.727429 4.468005 4.462194 3.326397 0.000000 3.416411 3.560319 3.887980 4.840896 3.980989 5.418394 5.604066 3.232170 6.912426 7.474996 7.482144 7.018283 3.783865 4.789020 3.413131 4.057917 2.880775 4.258985 4.527737 2.864480 2.373600 3.904640 2.172245 3.090210 2.792203 5.109221 5.048808 6.133691 5.206288 3.216115 3.803240 4.088650 2.648544 1.100054 0.000000 3.562716 3.696745 4.424785 4.565554 3.678761 4.798130 5.508376 3.974179 6.610035 7.170194 7.321501 6.453029 4.490155 5.279911 3.898481 5.102563 3.425665 4.599367 4.885156 4.060350 3.721939 5.031954 2.132384 2.418770 2.823167 4.957440 4.561901 6.024361 5.009009 4.634590 5.406835 5.299342 4.067429 1.098666 1.771012 0.000000 4.859265 4.762251 5.192948 5.777908 5.243084 6.239248 6.461934 4.932855 7.629403 8.334341 8.156789 7.516836 5.472470 6.434348 4.942372 5.787504 2.909055 4.263180 4.887823 3.245243 2.601897 4.010194 2.183341 2.742834 3.727012 4.683417 4.644442 5.771718 4.425176 4.254123 4.850447 5.071626 4.049679 1.109171 1.774972 1.775720 0.000000 6.082459 4.881779 4.525799 5.436292 7.033512 6.437410 5.002266 6.191352 5.935125 6.920954 5.763069 6.108931 7.453242 8.267660 7.648840 7.610460 2.066643 1.101756 1.771263 2.467138 3.428002 2.105765 3.353607 3.657415 4.128576 2.137300 3.072501 2.407556 2.527849 3.211579 3.943571 2.884237 3.972204 4.598631 4.877659 5.460786 4.855749 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.061,.8137,.1121;-1.0724,-.2319,-.2456;-.7648,-.1627,-1.288;-1.5189,-1.6181,.0399;-2.8444,.7804,1.0168;-2.2744,-1.9641,.9075;-.9404,-2.4609,-.8168;-1.9089,1.8723,-.6806;-1.2859,-3.8308,-.6824;-2.3535,-3.976,-.8953;-.6772,-4.3692,-1.4176;-1.0722,-4.1975,.3302;-2.7363,2.9897,-.3981;-3.7962,2.7212,-.5052;-2.5614,3.3602,.621;-2.4644,3.7567,-1.1307;2.5078,.4629,.1928;2.8993,-.8379,-.3244;2.0743,-1.298,-.9023;2.7145,1.5608,-.737;2.748,2.4991,-.1669;3.7207,1.4313,-1.1691;1.5518,.5441,1.2129;1.5794,-.3025,1.9049;-.1022,-.0282,.3743;3.3846,-1.8022,.7466;2.5801,-2.1354,1.4118;3.801,-2.6968,.2634;4.1722,-1.3419,1.3617;1.6886,1.6684,-1.869;1.9384,2.5096,-2.5333;1.673,.7515,-2.4781;.6742,1.8339,-1.4801;1.1407,1.8518,1.8134;.7229,2.5469,1.0702;.3655,1.6801,2.5727;1.9769,2.3802,2.3152;3.7253,-.6701,-1.034; 0.4783423 0.3819450 0.2594272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0062,-1.1712,-.0827;-.5648,-.9571,-.4131;-.429,-.5883,-1.4353;.375,-2.0829,-.1288;-2.4577,-1.8674,.7932;.2525,-2.9437,.7072;1.4583,-1.9772,-.9095;-2.7735,-.3913,-.8563;2.4783,-2.948,-.7197;2.111,-3.9518,-.9762;3.2961,-2.667,-1.3914;2.83,-2.9515,.3215;-4.1714,-.4202,-.6042;-4.5743,-1.43,-.7651;-4.3912,-.1081,.4266;-4.6237,.2815,-1.3128;1.1794,2.0692,.3742;2.3539,1.531,-.2926;2.0695,.7666,-1.0433;.4916,3.1447,-.3148;-.1173,3.702,.411;1.2557,3.8516,-.6762;.5103,1.2849,1.2956;1.1589,.6035,1.8532;-.2142,-.0821,.2545;3.3981,.9442,.6465;3.06,.0132,1.1206;4.3064,.7067,.0746;3.6645,1.6612,1.4378;-.3808,2.6958,-1.4882;-.8537,3.5644,-1.9701;.2188,2.1708,-2.2478;-1.1771,2.0138,-1.156;-.7063,1.7863,2.0077;-1.509,2.0883,1.3165;-1.1091,.9879,2.6466;-.5014,2.6562,2.663;2.8128,2.3604,-.8528; 0.000000 1.494164 0.000000 2.157950 1.095095 0.000000 2.550141 1.493876 2.141764 0.000000 1.206546 2.422168 3.273821 2.986750 0.000000 2.977797 2.422825 3.256205 1.206225 2.917354 0.000000 3.651842 2.319543 2.401588 1.339489 4.271590 2.236504 0.000000 1.339928 2.322637 2.422969 3.647414 2.235900 4.256270 4.519552 0.000000 4.865530 3.649459 3.812187 2.349788 5.274560 2.643964 1.420834 5.842686 0.000000 5.047876 4.055309 4.239749 2.687825 5.324359 2.702635 2.080681 6.045653 1.099245 0.000000 5.662519 4.334473 4.266066 3.235454 6.206300 3.707355 2.021245 6.504250 1.094940 1.796523 0.000000 5.169287 4.005313 4.392308 2.642811 5.418270 2.606245 2.084737 6.272252 1.098982 1.789259 1.797843 0.000000 2.350321 3.651284 3.837237 4.864137 2.642659 5.259111 5.849016 1.420719 7.114877 7.216556 7.837789 7.502247 0.000000 2.669823 4.052602 4.282684 5.032549 2.664527 5.268473 6.059126 2.080926 7.214297 7.148249 7.991614 7.636726 1.099067 0.000000 2.660402 4.008322 4.404087 5.188871 2.639614 5.448177 6.284517 2.083930 7.521211 7.682437 8.303429 7.761513 1.099232 1.789198 0.000000 3.236455 4.337923 4.285670 5.654970 3.707302 6.185396 6.500407 2.020944 7.824311 7.961788 8.451206 8.287379 1.094998 1.797684 1.797560 0.000000 4.566947 3.580570 3.594902 4.259185 5.375929 5.108823 4.254356 4.815928 5.296807 6.240512 5.479917 5.285414 5.982060 6.829907 5.981159 6.302136 0.000000 5.133822 3.837161 3.679866 4.123542 5.989920 5.043723 3.672934 5.504789 4.501031 5.530580 4.440536 4.549431 6.817857 7.549218 6.978486 7.161563 1.453859 0.000000 4.613995 3.210572 2.869108 3.439141 5.550319 4.486960 2.814298 4.982981 3.751027 4.719067 3.662720 4.033117 6.367862 7.003046 6.683231 6.716119 2.120918 1.108470 0.000000 4.992012 4.236772 4.004782 5.232258 5.920055 6.178266 5.246190 4.843292 6.421187 7.308891 6.542160 6.560270 5.876750 6.840675 5.913726 5.946448 1.450611 2.464213 2.945428 0.000000 5.249764 4.752499 4.681072 5.830884 6.053215 6.662604 6.039856 5.041471 7.227556 8.091333 7.447383 7.277631 5.870196 6.898277 5.725672 5.914289 2.085303 3.363721 3.938675 1.099136 0.000000 6.018322 5.148413 4.809007 6.024405 6.975260 7.006874 5.836980 5.853922 6.908710 7.855792 6.867762 7.053791 6.906975 7.867142 6.984404 6.907779 2.070184 2.595753 3.211504 1.101815 1.757636 0.000000 3.776931 3.016995 3.442261 3.659219 4.358699 4.277173 4.050055 4.268919 5.084473 5.928434 5.531563 4.927205 5.332458 6.121358 5.169144 5.845370 1.382740 2.445787 2.858385 2.460242 2.649302 3.321352 0.000000 4.112786 3.246959 3.841325 3.429281 4.506475 3.836385 3.792401 4.877931 4.579692 5.446334 5.078489 4.216282 5.958052 6.622707 5.774453 6.600356 2.082386 2.625415 3.040648 3.406333 3.648162 4.117870 1.093520 0.000000 2.123913 1.155073 1.777026 2.120682 2.917262 2.934525 2.782748 2.807023 4.051149 4.679250 4.659692 4.183908 4.063365 4.676221 4.180571 4.693831 2.566085 3.081666 2.760442 3.351856 3.788614 4.301253 1.864849 2.216113 0.000000 5.849174 4.521313 4.618310 4.347883 6.497434 5.001497 3.836493 6.490766 4.226292 5.316056 4.147783 3.950368 7.792465 8.437339 7.863066 8.284096 2.502491 1.522044 2.156876 3.770083 4.474178 3.846000 2.979372 2.566372 3.775662 0.000000 5.340144 4.053786 4.366628 3.628262 5.838562 4.098374 3.263185 6.172629 3.534583 4.584526 3.680881 3.079119 7.446867 7.995110 7.484403 8.064261 2.884686 2.190820 2.496264 4.296911 4.919962 4.606201 2.854640 2.121217 3.388167 1.098147 0.000000 6.587848 5.170549 5.136181 4.824863 7.272894 5.491817 4.035233 7.224728 4.162790 5.255910 3.814571 3.952611 8.579230 9.172648 8.742721 9.047186 3.424144 2.151005 2.501407 4.544025 5.352949 4.445317 4.029363 3.616783 4.592433 1.099367 1.768771 0.000000 6.518530 5.307396 5.483757 5.224352 7.095593 5.777633 4.859538 7.136056 5.225502 6.304427 5.183904 4.818668 8.360817 9.071203 8.309432 8.840998 2.733847 2.174680 3.082273 3.916610 4.418288 3.881922 3.179748 2.751251 4.414041 1.100548 1.783786 1.783717 0.000000 4.423891 3.812189 3.284833 5.025457 5.508221 6.084826 5.055138 3.956534 6.373167 7.117672 6.502950 6.743641 4.985902 5.927096 5.254630 4.884803 2.509025 3.203839 3.150153 1.529595 2.165410 2.161814 3.245714 4.232412 3.283565 4.680267 5.083465 5.326247 5.098728 0.000000 5.226467 4.790676 4.208417 6.065610 6.301749 7.123670 6.097498 4.535786 7.421334 8.140603 7.509013 7.828011 5.361863 6.343414 5.634252 5.042034 3.444411 4.151687 4.151015 2.173897 2.496124 2.491191 4.209657 5.237767 4.319110 5.638144 6.122089 6.242859 5.970758 1.100089 0.000000 4.561477 3.709905 2.948255 4.754836 5.719967 5.906907 4.531388 4.177853 5.800183 6.533217 5.797162 6.297447 5.356162 6.175613 5.796351 5.281423 2.794233 2.964875 2.616747 2.181643 3.086570 2.523933 3.664141 4.489801 3.394835 4.470910 4.906506 4.923959 5.071155 1.100988 1.780309 0.000000 3.461698 3.122892 2.721821 4.499661 4.527955 5.485622 4.788982 2.902157 6.178302 6.814079 6.478771 6.549365 3.897997 4.853189 4.163782 3.860583 2.810237 3.666906 3.479703 2.184348 2.535527 3.086460 3.064184 4.062126 2.703629 5.032406 5.209458 5.769892 5.503967 1.099813 1.780913 1.779137 0.000000 3.847916 3.661469 4.191603 4.550264 4.229845 4.998378 5.230644 4.149371 6.324050 7.054519 6.885092 6.147816 4.868007 5.744106 4.434722 5.351210 2.510798 3.836800 4.248894 2.945189 2.562457 3.913770 1.496159 2.213984 2.608972 4.405421 4.256293 5.479934 4.409573 3.626891 4.359523 4.371821 3.206587 0.000000 3.581832 3.627293 3.987824 4.799753 4.101361 5.366148 5.503507 3.531015 6.738609 7.405638 7.282466 6.724355 4.131586 5.109586 3.731345 4.458530 2.848789 4.221540 4.485628 2.789179 2.315333 3.837068 2.173364 3.100045 2.741364 5.083026 5.022003 6.104933 5.192538 3.083516 3.661874 3.961850 2.495753 1.101505 0.000000 3.593827 3.666173 4.428146 4.397185 3.661422 4.590475 5.294246 4.116091 6.300159 6.920516 7.004905 6.036649 4.682735 5.430813 4.111133 5.341122 3.401518 4.574492 4.875197 3.998017 3.653512 4.983336 2.129717 2.433276 2.769047 4.931206 4.545340 6.001825 4.970077 4.532554 5.293106 5.207479 3.939136 1.099084 1.772056 0.000000 4.944969 4.745771 5.227623 5.569727 5.271232 5.979356 6.170242 5.180250 7.192208 7.983334 7.693836 6.930170 5.797250 6.711053 5.270041 6.199942 2.899706 4.260772 4.890460 3.176817 2.512550 3.958080 2.184862 2.761473 3.658108 4.711993 4.695543 5.797891 4.454859 4.153195 4.734377 4.987057 3.931199 1.108233 1.775117 1.775646 0.000000 6.023949 4.754699 4.420779 5.119596 6.954240 6.092840 4.544531 6.227250 5.320532 6.352233 5.079162 5.440192 7.521481 8.303297 7.721895 7.735306 2.063577 1.101017 1.768861 2.508501 3.461581 2.163221 3.327762 3.625523 4.044129 2.143761 3.076455 2.413599 2.541882 3.273489 4.017611 2.951445 4.016433 4.571208 4.843331 5.432384 4.840695 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2926,.0289,.0448;-.9598,-.5272,-.3384;-.7088,-.3083,-1.3816;-.7048,-1.9654,-.0247;-2.9885,-.3162,.9681;-1.2025,-2.6203,.8575;.2418,-2.4465,-.8413;-2.599,1.0673,-.7447;.6395,-3.7944,-.6322;-.1974,-4.4802,-.8262;1.4515,-3.9867,-1.3411;.994,-3.9455,.397;-3.8048,1.7587,-.4504;-4.6705,1.0885,-.5476;-3.7836,2.169,.5691;-3.8761,2.5718,-1.1803;2.1124,1.2179,.2416;2.8179,.1392,-.4311;2.1481,-.3968,-1.133;2.0283,2.473,-.4809;1.8226,3.283,.2331;3.0251,2.6838,-.9002;1.1869,.9085,1.2213;1.4298,.0089,1.7936;-.1814,.068,.2731;3.4689,-.8684,.5057;2.7314,-1.4851,1.0365;4.1019,-1.5504,-.0798;4.1013,-.363,1.2512;.9897,2.4945,-1.6036;.9967,3.4685,-2.1151;1.202,1.7161,-2.3527;-.0238,2.3206,-1.2137;.4289,1.9781,1.9422;-.1453,2.6252,1.2604;-.2888,1.5132,2.6327;1.0787,2.6426,2.546;3.6037,.6045,-1.0461; 0.4843452 0.4040034 0.2670681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9968,-1.1393,-.1669;-.5424,-.9265,-.4331;-.3689,-.4172,-1.3861;.3775,-2.0912,-.2665;-2.4835,-1.913,.6194;.2345,-3.0292,.4776;1.5199,-1.8523,-.9209;-2.7158,-.2138,-.812;2.5698,-2.7936,-.7432;2.2767,-3.7774,-1.1359;3.4254,-2.406,-1.3061;2.8315,-2.8946,.3191;-4.1134,-.1969,-.5541;-4.5735,-1.1485,-.8549;-4.3136,-.0243,.5125;-4.5236,.6244,-1.1509;1.1637,2.0379,.4028;2.3103,1.4346,-.2586;1.9936,.604,-.9208;.4282,3.0098,-.3827;-.1877,3.6207,.2928;1.1599,3.7,-.8329;.505,1.297,1.3682;1.1634,.6622,1.9683;-.1993,-.1635,.3536;3.3885,.9251,.6883;3.065,.0423,1.2575;4.2732,.6294,.1066;3.6875,1.7085,1.4008;-.4503,2.4086,-1.4816;-.9619,3.2057,-2.0409;.1516,1.8251,-2.1952;-1.2167,1.7402,-1.0613;-.7236,1.8156,2.0458;-1.5346,2.0523,1.338;-1.1074,1.0526,2.738;-.54,2.7326,2.6412;2.7482,2.2047,-.9125; 0.000000 1.493771 0.000000 2.158237 1.094397 0.000000 2.559945 1.493532 2.147744 0.000000 1.205715 2.418425 3.275828 3.000328 0.000000 2.994254 2.419569 3.264940 1.205810 2.941660 0.000000 3.666538 2.312564 2.417248 1.337983 4.289858 2.234510 0.000000 1.337813 2.318411 2.424656 3.659343 2.233890 4.277117 4.542808 0.000000 4.891026 3.642525 3.833560 2.350852 5.307300 2.645621 1.421275 5.881946 0.000000 5.114800 4.070513 4.283953 2.684387 5.405243 2.708159 2.079693 6.142410 1.099054 0.000000 5.683479 4.323695 4.284597 3.235617 6.234197 3.708338 2.021382 6.539386 1.095094 1.796966 0.000000 5.160364 3.977744 4.391735 2.647707 5.413198 2.605302 2.084290 6.264047 1.098653 1.790003 1.797957 0.000000 2.349060 3.646739 3.842139 4.882549 2.641735 5.290592 5.882863 1.421287 7.172386 7.347909 7.891655 7.501415 0.000000 2.666980 4.059145 4.300645 5.074159 2.669469 5.331896 6.134186 2.080054 7.331074 7.342679 8.109636 7.698081 1.099011 0.000000 2.659460 3.991278 4.395505 5.185174 2.632129 5.451238 6.278994 2.084094 7.525101 7.761176 8.298920 7.702524 1.098915 1.789224 0.000000 3.234762 4.332455 4.289735 5.672510 3.705999 6.216106 6.535276 2.021270 7.884447 8.100597 8.508401 8.284996 1.094959 1.798131 1.797788 0.000000 4.517537 3.520963 3.402454 4.256281 5.381359 5.152124 4.124594 4.647174 5.160789 6.117503 5.270988 5.207507 5.810125 6.682104 5.853746 6.062798 0.000000 5.018464 3.707230 3.446587 4.020913 5.912574 4.977633 3.444895 5.318392 4.263848 5.285459 4.134126 4.398610 6.634236 7.376658 6.826433 6.939392 1.454646 0.000000 4.419366 3.001944 2.615487 3.210011 5.362098 4.272015 2.501546 4.781096 3.450708 4.395783 3.355350 3.805214 6.170171 6.797218 6.498510 6.521279 2.120522 1.108524 0.000000 4.810719 4.054562 3.658841 5.102667 5.806652 6.103086 5.012132 4.523366 6.196481 7.074649 6.258322 6.413333 5.562250 6.521665 5.700271 5.549876 1.450052 2.457430 2.920275 0.000000 5.112964 4.618436 4.376841 5.767053 6.000004 6.665864 5.860234 4.723906 7.058370 7.927576 7.206364 7.180928 5.540979 6.580143 5.509839 5.464669 2.084160 3.364961 3.915533 1.099468 0.000000 5.816140 4.945949 4.426644 5.871274 6.847608 6.917822 5.564679 5.508082 6.645579 7.566449 6.529938 6.900068 6.562819 7.508671 6.755750 6.470112 2.071128 2.604895 3.207553 1.101934 1.757607 0.000000 3.814588 3.047227 3.359829 3.764153 4.449281 4.425179 4.023394 4.172399 5.045240 5.929517 5.421495 4.907445 5.220732 6.059170 5.069237 5.664349 1.383790 2.434044 2.817042 2.450593 2.652531 3.323864 0.000000 4.217972 3.346693 3.842531 3.632297 4.663821 4.087946 3.846668 4.852342 4.612230 5.530437 5.025130 4.260690 5.911403 6.645366 5.708627 6.486343 2.084065 2.621260 3.006569 3.402810 3.658620 4.132179 1.093889 0.000000 2.110460 1.148378 1.766263 2.105625 2.889473 2.901031 2.726156 2.773724 3.973482 4.627091 4.574052 4.079988 4.018040 4.643693 4.119724 4.645785 2.589658 3.037613 2.649915 3.317511 3.784695 4.264006 1.912710 2.268487 0.000000 5.830469 4.487520 4.496980 4.367591 6.522260 5.062423 3.714131 6.388272 4.067921 5.164956 3.882619 3.877689 7.686376 8.371039 7.762426 8.128608 2.503914 1.522730 2.153604 3.775799 4.495790 3.870586 2.985852 2.580421 3.764240 0.000000 5.389543 4.100039 4.357931 3.754666 5.917496 4.249023 3.274479 6.145413 3.505770 4.576022 3.563134 3.092039 7.407333 8.014185 7.416487 7.982882 2.885810 2.192401 2.491668 4.295269 4.931111 4.623677 2.853143 2.122679 3.393454 1.099022 0.000000 6.520441 5.089435 4.987243 4.766302 7.237415 5.462064 3.846461 7.099351 3.916735 4.994938 3.453678 3.813446 8.453055 9.074659 8.621278 8.886230 3.426461 2.152841 2.500556 4.548621 5.374234 4.472650 4.029527 3.624658 4.549004 1.099348 1.768901 0.000000 6.548240 5.310272 5.361003 5.307979 7.197769 5.934783 4.771623 7.042307 5.110338 6.206517 4.932081 4.805415 8.264760 9.027471 8.234710 8.666552 2.733889 2.173777 3.078853 3.936682 4.461096 3.917227 3.209202 2.790701 4.439456 1.100439 1.784473 1.784028 0.000000 4.087557 3.497270 2.828660 4.733971 5.217744 5.820423 4.727709 3.529566 6.060486 6.769251 6.183204 6.491292 4.589887 5.481487 4.982099 4.459216 2.508649 3.172608 3.089305 1.529955 2.164843 2.163597 3.204601 4.189939 3.169619 4.652500 5.045747 5.291459 5.091168 0.000000 4.843760 4.453737 3.729059 5.744526 5.966042 6.829913 5.744237 4.034730 7.081532 7.750504 7.160891 7.561250 4.870304 5.780071 5.309173 4.487864 3.442882 4.125595 4.093671 2.172626 2.493549 2.491081 4.173315 5.201879 4.203101 5.619210 6.091162 6.217320 5.975270 1.099917 0.000000 4.185400 3.340370 2.440018 4.371344 5.370240 5.542126 4.125442 3.780508 5.411902 6.084901 5.423116 5.981575 4.997166 5.741531 5.539924 4.938583 2.796295 2.926292 2.551124 2.182950 3.086994 2.527448 3.619619 4.439689 3.251762 4.427452 4.856717 4.869881 5.044597 1.100929 1.780329 0.000000 3.114472 2.821427 2.340678 4.225282 4.216073 5.217390 4.518225 2.475301 5.915587 6.530937 6.228940 6.306733 3.521331 4.433357 3.896301 3.491148 2.810501 3.630160 3.408374 2.185999 2.535579 3.088949 3.010527 4.000700 2.580864 4.993393 5.156872 5.721681 5.487726 1.100429 1.781086 1.779139 0.000000 3.904925 3.700896 4.109668 4.671459 4.362829 5.181568 5.223723 4.031622 6.314213 7.099754 6.802260 6.148664 4.722280 5.658755 4.315599 5.106657 2.512185 3.828853 4.201424 2.941250 2.572750 3.922447 1.495831 2.212913 2.656129 4.421013 4.256726 5.489634 4.459321 3.587350 4.323259 4.330420 3.146939 0.000000 3.558745 3.604754 3.857237 4.837295 4.140098 5.448952 5.447722 3.339556 6.682800 7.391307 7.174165 6.676273 3.910086 4.928362 3.566040 4.143399 2.855851 4.208811 4.432608 2.780414 2.316647 3.832499 2.175138 3.099784 2.767937 5.092127 5.020270 6.105077 5.233804 3.041866 3.616014 3.921569 2.440348 1.102146 0.000000 3.746229 3.780471 4.440072 4.595233 3.895829 4.855019 5.359864 4.097948 6.358747 7.056111 6.990179 6.078382 4.629819 5.456013 4.048784 5.194006 3.403218 4.561367 4.817072 3.990951 3.663331 4.990003 2.129741 2.429257 2.826462 4.942722 4.541115 6.004538 5.020880 4.480557 5.243534 5.149601 3.862576 1.099277 1.772482 0.000000 4.999945 4.779129 5.115646 5.706669 5.426497 6.203138 6.160526 5.033846 7.187728 8.036186 7.596706 6.958773 5.617899 6.599620 5.135394 5.890151 2.897521 4.268190 4.861854 3.187204 2.535313 3.986763 2.184800 2.764192 3.706249 4.744882 4.706206 5.832209 4.523148 4.136444 4.724794 4.969158 3.892487 1.108671 1.774926 1.775834 0.000000 5.852578 4.567472 4.100562 4.948942 6.831709 5.970263 4.238814 5.976079 5.004336 6.004747 4.676703 5.246552 7.278486 8.053161 7.541090 7.445290 2.065943 1.101006 1.769614 2.512169 3.475194 2.182942 3.325221 3.631723 3.987309 2.147073 3.079763 2.417802 2.545576 3.255082 4.004955 2.920891 3.994801 4.577784 4.840457 5.433070 4.870209 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2359,-.4297,.0256;-.8058,-.7096,-.3025;-.5357,-.354,-1.3017;-.2896,-2.0903,-.0616;-2.8952,-.9483,.8917;-.677,-2.8763,.7666;.8309,-2.2754,-.7689;-2.6638,.6255,-.6767;1.541,-3.4852,-.5406;.9324,-4.3515,-.8358;2.4416,-3.432,-1.1614;1.8177,-3.5848,.5179;-3.9686,1.104,-.3789;-4.7202,.3279,-.5803;-4.0437,1.41,.6738;-4.1338,1.9663,-1.0333;1.7885,1.6139,.2156;2.6486,.6306,-.4244;2.0502,-.1034,-1.0006;1.3515,2.7077,-.6301;.9977,3.5309,.0071;2.2359,3.0947,-1.1616;.9866,1.1941,1.2623;1.4457,.4297,1.8959;-.1966,-.0386,.4028;3.5645,-.1228,.5307;3.0134,-.8125,1.1853;4.2773,-.7263,-.0493;4.1341,.576,1.1617;.2678,2.3363,-1.6443;.0011,3.2106,-2.2561;.6148,1.5407,-2.3214;-.6444,1.9787,-1.1434;.0232,2.1245,1.9285;-.7115,2.553,1.2275;-.5405,1.5764,2.6968;.5187,2.9775,2.4345;3.2679,1.1711,-1.1568; 0.4932193 0.4202940 0.2751853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9957,-1.1493,-.1067;-.5542,-.9612,-.4525;-.4267,-.5536,-1.4601;.3742,-2.1086,-.2162;-2.4479,-1.8627,.7524;.2537,-2.9866,.6007;1.4677,-1.9634,-.9731;-2.751,-.3181,-.8331;2.5127,-2.9072,-.7802;2.1745,-3.9183,-1.0473;3.3286,-2.5984,-1.4421;2.8532,-2.9071,.2643;-4.1418,-.2986,-.5411;-4.5888,-1.2868,-.7178;-4.3181,-.0082,.504;-4.585,.4406,-1.2165;1.1814,2.088,.4175;2.3461,1.5146,-.2413;2.0461,.7132,-.9454;.4637,3.0921,-.3453;-.1706,3.6719,.3407;1.2058,3.8016,-.7454;.4979,1.3043,1.3329;1.1417,.6471,1.9248;-.1786,-.1259,.2396;3.4009,.9644,.7091;3.0643,.0577,1.2311;4.3003,.6944,.1373;3.6812,1.7163,1.4621;-.3852,2.5386,-1.4911;-.8812,3.3598,-2.0293;.2351,1.9857,-2.2133;-1.1632,1.8546,-1.12;-.7486,1.7941,1.9991;-1.543,2.0548,1.2808;-1.1461,1.0047,2.6528;-.5815,2.6888,2.6322;2.7985,2.3125,-.8502; 0.000000 1.494311 0.000000 2.155973 1.094412 0.000000 2.559075 1.494775 2.146387 0.000000 1.204806 2.418848 3.270209 2.993869 0.000000 2.989271 2.421559 3.260250 1.205248 2.929986 0.000000 3.661828 2.315959 2.411174 1.337852 4.280215 2.235569 0.000000 1.337570 2.320487 2.418858 3.654283 2.234199 4.266717 4.530419 0.000000 4.885621 3.646895 3.826455 2.351337 5.295992 2.648821 1.421203 5.866237 0.000000 5.093350 4.067363 4.272876 2.684453 5.369439 2.696896 2.079983 6.104715 1.099040 0.000000 5.677302 4.328496 4.276000 3.235938 6.223020 3.712030 2.021391 6.521717 1.095127 1.797249 0.000000 5.171032 3.988812 4.389855 2.648376 5.425048 2.622414 2.083611 6.270159 1.098674 1.789810 1.798149 0.000000 2.349065 3.649394 3.835549 4.876089 2.643614 5.277221 5.867314 1.421260 7.151504 7.297498 7.868187 7.508881 0.000000 2.667656 4.056423 4.290837 5.055509 2.660122 5.298738 6.099540 2.080682 7.284219 7.264589 8.057926 7.679381 1.098941 0.000000 2.658716 3.998817 4.392985 5.191219 2.645476 5.457249 6.283414 2.083233 7.530828 7.736218 8.304791 7.738819 1.098948 1.789175 0.000000 3.234728 4.335430 4.282356 5.665016 3.707883 6.201591 6.517176 2.021347 7.859655 8.044737 8.480040 8.290123 1.094951 1.797979 1.797974 0.000000 4.566054 3.614782 3.617966 4.320318 5.375172 5.161989 4.293012 4.776719 5.306523 6.261555 5.480044 5.269727 5.911956 6.780376 5.886104 6.215674 0.000000 5.095675 3.819153 3.667694 4.125198 5.947833 5.034724 3.661159 5.448828 4.457703 5.495046 4.395934 4.479391 6.743199 7.494537 6.876509 7.081260 1.455758 0.000000 4.528608 3.131751 2.825713 3.360017 5.451059 4.392226 2.738533 4.907981 3.654098 4.634357 3.585827 3.901502 6.283091 6.933502 6.566913 6.642179 2.120178 1.108195 0.000000 4.908659 4.180512 3.914965 5.203111 5.850868 6.155444 5.192343 4.711864 6.354450 7.250129 6.464675 6.486291 5.722411 6.696394 5.761859 5.768763 1.450857 2.458153 2.919432 0.000000 5.174487 4.716143 4.600413 5.832830 5.998996 6.677086 6.013924 4.894550 7.193138 8.064516 7.398600 7.241059 5.684484 6.725366 5.547254 5.687996 2.083840 3.365431 3.914275 1.099597 0.000000 5.930351 5.086028 4.705757 5.991896 6.904912 6.985584 5.775473 5.712795 6.835019 7.786255 6.778752 6.981456 6.741709 7.711726 6.825651 6.712052 2.071034 2.604726 3.206917 1.101914 1.758082 0.000000 3.782950 3.070317 3.479619 3.750106 4.364065 4.359795 4.115376 4.228387 5.124585 5.979232 5.562765 4.942208 5.254344 6.065801 5.060032 5.751598 1.385389 2.436782 2.817205 2.452248 2.652694 3.325167 0.000000 4.146977 3.333765 3.919124 3.573094 4.534224 3.968070 3.913950 4.867355 4.672214 5.544552 5.162508 4.280025 5.906832 6.600162 5.679610 6.534927 2.085681 2.625854 3.010023 3.404590 3.658039 4.133430 1.094016 0.000000 2.114065 1.147958 1.770207 2.108271 2.903378 2.915661 2.749136 2.793761 4.002347 4.644911 4.608906 4.114342 4.043078 4.659869 4.149652 4.675164 2.604308 3.049016 2.656564 3.333140 3.799129 4.279226 1.923094 2.276084 0.000000 5.852960 4.549738 4.654142 4.411480 6.496469 5.052522 3.890943 6.470685 4.242265 5.331958 4.162491 3.935346 7.749274 8.422586 7.782806 8.231449 2.504771 1.522672 2.153123 3.777012 4.496861 3.870851 2.988677 2.585119 3.771226 0.000000 5.371262 4.118977 4.450152 3.744914 5.856811 4.191063 3.390054 6.182268 3.624948 4.668063 3.777596 3.125579 7.429404 8.010998 7.418474 8.040452 2.886138 2.192352 2.490682 4.296025 4.931543 4.623586 2.854995 2.127228 3.396062 1.099104 0.000000 6.564914 5.162790 5.143339 4.836946 7.242626 5.489962 4.039836 7.189402 4.124204 5.215252 3.778996 3.883457 8.527312 9.147233 8.654768 8.991357 3.427559 2.152884 2.500779 4.549834 5.375448 4.473203 4.032289 3.629593 4.554499 1.099391 1.768992 0.000000 6.549850 5.364079 5.528797 5.327636 7.133016 5.882863 4.936663 7.126053 5.269822 6.349503 5.213018 4.847360 8.323016 9.064445 8.239020 8.782492 2.734705 2.173649 3.078315 3.938492 4.462964 3.917780 3.212454 2.794006 4.448183 1.100460 1.784691 1.784045 0.000000 4.255651 3.654555 3.092647 4.878413 5.353448 5.942339 4.895907 3.767011 6.209666 6.959876 6.339050 6.574563 4.802507 5.736020 5.092560 4.702641 2.509939 3.173429 3.088869 1.529666 2.164701 2.163956 3.205939 4.192585 3.183903 4.653346 5.046242 5.292123 5.092488 0.000000 5.026930 4.611293 3.980585 5.896344 6.121007 6.962828 5.913480 4.295760 7.235570 7.954302 7.318931 7.647251 5.121532 6.087482 5.438134 4.785426 3.443560 4.125151 4.092440 2.171694 2.493853 2.489825 4.175033 5.204407 4.217947 5.618962 6.091053 6.216572 5.975474 1.099987 0.000000 4.386593 3.522451 2.730099 4.557584 5.550147 5.713381 4.318938 4.016074 5.584089 6.322799 5.583804 6.077289 5.212606 6.017937 5.664877 5.158831 2.797664 2.927010 2.550838 2.183073 3.087193 2.528769 3.620596 4.442752 3.262903 4.427877 4.856537 4.870201 5.045532 1.100919 1.779845 0.000000 3.277617 2.957191 2.541141 4.345978 4.355949 5.329637 4.639021 2.706216 6.025122 6.668644 6.333179 6.381362 3.720631 4.665252 4.007557 3.703623 2.813455 3.633613 3.410704 2.186010 2.534141 3.089307 3.013092 4.005211 2.596160 4.996944 5.160297 5.725092 5.491370 1.100417 1.781026 1.779808 0.000000 3.827954 3.693182 4.193051 4.625967 4.220683 5.080846 5.278743 4.061108 6.361015 7.103199 6.910801 6.171186 4.727158 5.623258 4.269093 5.185554 2.512536 3.830722 4.201011 2.941227 2.571142 3.922019 1.495826 2.212321 2.665886 4.423913 4.259491 5.492414 4.462895 3.587181 4.324021 4.329988 3.147147 0.000000 3.520837 3.616404 3.944975 4.821951 4.055223 5.395034 5.503745 3.399786 6.731877 7.410618 7.266324 6.706775 3.951137 4.943455 3.544066 4.253893 2.858150 4.211169 4.431443 2.783408 2.320050 3.835778 2.175180 3.099087 2.775092 5.094968 5.021837 6.107593 5.238341 3.042714 3.619113 3.921144 2.438924 1.102310 0.000000 3.602241 3.722590 4.456662 4.498385 3.678054 4.701181 5.365569 4.059166 6.362027 6.996598 7.055050 6.082908 4.568732 5.335142 3.962892 5.207186 3.404057 4.564125 4.818916 3.992143 3.662160 4.990179 2.129518 2.427379 2.835089 4.945260 4.543814 6.007283 5.022696 4.483666 5.247686 5.152543 3.867333 1.099276 1.772679 0.000000 4.922666 4.778968 5.223457 5.660616 5.266271 6.085650 6.232272 5.075101 7.248046 8.049068 7.735858 6.979878 5.627625 6.564052 5.075949 5.991207 2.893755 4.266890 4.858637 3.181280 2.527102 3.980058 2.184095 2.763824 3.716087 4.746770 4.709385 5.833879 4.526102 4.130671 4.719045 4.963863 3.887587 1.108726 1.775583 1.776376 0.000000 5.959976 4.702747 4.357628 5.081935 6.893916 6.054936 4.479942 6.141443 5.228057 6.265073 4.974782 5.337637 7.421676 8.218569 7.606960 7.625850 2.066980 1.100966 1.770045 2.512718 3.475835 2.182857 3.327911 3.635862 3.999553 2.147489 3.080085 2.418465 2.545903 3.255423 4.003347 2.921643 3.997215 4.579213 4.843204 5.435205 4.867557 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2727,-.1323,.0464;-.9156,-.6194,-.3459;-.678,-.3706,-1.3848;-.5716,-2.0421,-.0425;-2.9437,-.5209,.9685;-1.0193,-2.7267,.8426;.4319,-2.4389,-.8333;-2.6265,.9016,-.7249;.9672,-3.7331,-.5917;.2066,-4.5057,-.7716;1.7984,-3.8553,-1.2941;1.3301,-3.8206,.4416;-3.8502,1.5491,-.4034;-4.6936,.8501,-.4925;-3.8241,1.9493,.6198;-3.9614,2.3661,-1.1238;2.0242,1.3994,.2445;2.7825,.3335,-.3942;2.1239,-.2943,-1.0269;1.7778,2.5695,-.5773;1.4999,3.4092,.076;2.7324,2.8543,-1.0482;1.1179,1.0531,1.2335;1.4405,.2161,1.8598;-.175,.0047,.2704;3.5404,-.5673,.5716;2.8701,-1.2001,1.17;4.1981,-1.2394,.002;4.1623,.0277,1.2573;.7109,2.3792,-1.6568;.5957,3.3011,-2.2457;.9861,1.5676,-2.3479;-.2664,2.1313,-1.216;.2501,2.0806,1.8881;-.3882,2.6212,1.1701;-.4164,1.5876,2.61;.8263,2.8463,2.4457;3.5044,.8126,-1.0735; 0.4837810 0.4109726 0.2698198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9869,-1.1684,-.1484;-.5443,-.9598,-.4925;-.4293,-.571,-1.51;.437,-2.0582,-.2163;-2.4257,-1.8687,.7271;.315,-2.9674,.5639;1.5077,-1.9043,-1.0021;-2.7443,-.3241,-.8555;2.5955,-2.7954,-.7933;2.2929,-3.8332,-.9912;3.378,-2.4918,-1.4964;2.9653,-2.7188,.2387;-4.1214,-.253,-.5083;-4.6081,-1.2284,-.6462;-4.2418,.0629,.5374;-4.5678,.4882,-1.1791;1.1891,2.1,.4531;2.3038,1.4442,-.2236;1.9358,.6446,-.897;.4764,3.0783,-.3523;-.1386,3.7013,.3139;1.2273,3.7533,-.7927;.4723,1.3315,1.3588;1.0909,.661,1.9629;-.2033,-.1162,.1838;3.3454,.8447,.7115;2.965,-.0345,1.2527;4.2135,.5119,.1244;3.688,1.5881,1.4472;-.3979,2.4894,-1.4609;-.8752,3.2971,-2.0351;.1984,1.8855,-2.162;-1.1932,1.848,-1.0518;-.7863,1.8336,1.9927;-1.5714,2.0799,1.2569;-1.1947,1.0546,2.6531;-.6299,2.7398,2.6122;2.7836,2.2013,-.8622; 0.000000 1.497611 0.000000 2.153349 1.095295 0.000000 2.582998 1.498683 2.153137 0.000000 1.203956 2.419288 3.267142 3.020108 0.000000 3.007088 2.425961 3.255467 1.204313 2.957176 0.000000 3.671869 2.315775 2.405752 1.336970 4.296849 2.237276 0.000000 1.336615 2.318576 2.418434 3.679269 2.234290 4.285030 4.538567 0.000000 4.905220 3.649468 3.822416 2.352699 5.327505 2.659407 1.421584 5.884302 0.000000 5.111543 4.068788 4.280309 2.682346 5.392271 2.660853 2.082569 6.140506 1.098899 0.000000 5.687746 4.328931 4.264368 3.236644 6.246187 3.722048 2.021734 6.526301 1.094971 1.797800 0.000000 5.203600 3.993269 4.381067 2.652406 5.479360 2.681752 2.080203 6.287400 1.098870 1.790622 1.797872 0.000000 2.350247 3.646259 3.838809 4.911588 2.648071 5.310306 5.887095 1.421961 7.187618 7.361676 7.888584 7.540505 0.000000 2.668748 4.075533 4.317517 5.130982 2.656897 5.359598 6.163352 2.082142 7.373521 7.384286 8.130001 7.769188 1.098793 0.000000 2.659127 3.972093 4.373665 5.192165 2.658049 5.472422 6.268702 2.081437 7.529192 7.760018 8.289974 7.731000 1.099041 1.789660 0.000000 3.235419 4.330887 4.284765 5.697390 3.711811 6.230691 6.532078 2.022308 7.889509 8.110453 8.492200 8.309196 1.094831 1.797884 1.798269 0.000000 4.596849 3.641599 3.688828 4.278397 5.375106 5.143478 4.272434 4.802134 5.243738 6.205387 5.447598 5.140199 5.887479 6.774546 5.800926 6.197129 0.000000 5.024073 3.736773 3.631241 3.968903 5.852076 4.902922 3.528833 5.386070 4.287730 5.332956 4.273906 4.240543 6.651681 7.422670 6.732838 7.003309 1.459610 0.000000 4.385728 2.981391 2.728935 3.164658 5.289280 4.220016 2.586779 4.779482 3.504298 4.493010 3.503763 3.696254 6.135658 6.811283 6.368493 6.511610 2.120952 1.108293 0.000000 4.913609 4.167420 3.934198 5.138458 5.836051 6.116882 5.129508 4.711950 6.259808 7.174647 6.383828 6.336366 5.679953 6.669822 5.669673 5.730338 1.453837 2.454747 2.889440 0.000000 5.229140 4.747700 4.654465 5.812483 6.035408 6.688842 5.988758 4.935703 7.135039 8.023948 7.348323 7.131446 5.672342 6.723147 5.488508 5.671986 2.084789 3.368737 3.887477 1.100129 0.000000 5.913481 5.044018 4.686019 5.893310 6.874645 6.916773 5.668462 5.692354 6.690171 7.663544 6.642441 6.780330 6.688803 7.674052 6.730428 6.662870 2.070537 2.610492 3.190112 1.101558 1.758659 0.000000 3.816902 3.116216 3.558437 3.737973 4.363286 4.374627 4.137170 4.241561 5.115734 5.959064 5.586805 4.886138 5.205671 6.031910 4.950379 5.705725 1.387287 2.422970 2.775241 2.445224 2.661033 3.326296 0.000000 4.156534 3.365980 3.986214 3.545495 4.504669 3.965401 3.942791 4.860300 4.669815 5.510772 5.209376 4.231930 5.840381 6.546418 5.552142 6.474807 2.088051 2.620199 2.982152 3.403126 3.670786 4.144270 1.094164 0.000000 2.097331 1.133725 1.768316 2.083630 2.881910 2.922766 2.744270 2.753264 3.995718 4.628931 4.614290 4.100725 3.981175 4.618305 4.057912 4.612218 2.631111 2.980968 2.514433 3.309697 3.820295 4.239502 1.983140 2.333237 0.000000 5.764182 4.453796 4.603041 4.212694 6.377171 4.872188 3.724342 6.395854 4.009682 5.088168 4.000997 3.614800 7.645057 8.330686 7.629349 8.143811 2.508456 1.522773 2.148126 3.788359 4.522916 3.899916 2.985094 2.585149 3.714172 0.000000 5.269706 4.027065 4.409246 3.555819 5.718330 4.012351 3.271647 6.093003 3.456171 4.462749 3.710266 2.869413 7.305201 7.898294 7.242797 7.932876 2.889529 2.191656 2.478251 4.296341 4.946737 4.642344 2.844416 2.121437 3.344688 1.100336 0.000000 6.429796 5.018294 5.039766 4.580732 7.078731 5.243798 3.798432 7.076029 3.794532 4.879809 3.513819 3.465316 8.393799 9.024576 8.477207 8.877579 3.431781 2.153450 2.499770 4.558410 5.398975 4.501726 4.023896 3.626724 4.461559 1.099517 1.769279 0.000000 6.507583 5.307252 5.509898 5.160589 7.060070 5.736757 4.790549 7.094642 5.042669 6.105872 5.040424 4.531229 8.258380 9.007821 8.126190 8.733074 2.737685 2.174455 3.075007 3.971559 4.515886 3.969999 3.227137 2.805491 4.432014 1.100537 1.787025 1.784388 0.000000 4.198448 3.585530 3.060987 4.788230 5.281302 5.863901 4.811089 3.713228 6.110271 6.887367 6.250643 6.428420 4.721546 5.675566 4.965538 4.633889 2.516660 3.149960 3.027708 1.529737 2.164670 2.164502 3.169948 4.157169 3.087416 4.629976 5.004267 5.261969 5.095482 0.000000 4.973518 4.539823 3.928988 5.806006 6.059614 6.885938 5.813800 4.242395 7.120877 7.871943 7.203544 7.490690 5.046985 6.028578 5.330235 4.717847 3.447583 4.101322 4.028962 2.169488 2.494765 2.484397 4.147052 5.176779 4.126234 5.601080 6.054482 6.189982 5.989203 1.099983 0.000000 4.261037 3.381502 2.617958 4.404071 5.415425 5.567371 4.174020 3.905011 5.434197 6.201689 5.450982 5.883725 5.095989 5.924282 5.506735 5.063206 2.804696 2.895636 2.481598 2.185149 3.088810 2.534203 3.574616 4.394422 3.109828 4.386784 4.795889 4.820277 5.029113 1.100828 1.778036 0.000000 3.247252 2.935559 2.577860 4.314470 4.300835 5.298483 4.623592 2.676276 5.998565 6.665780 6.318824 6.309846 3.644713 4.614152 3.873721 3.640518 2.829085 3.616357 3.355993 2.188729 2.532202 3.091307 2.975183 3.964172 2.522884 4.971451 5.113261 5.692203 5.489911 1.100606 1.779853 1.780648 0.000000 3.877884 3.746744 4.263695 4.639304 4.242189 5.128795 5.310722 4.074551 6.373909 7.106182 6.944403 6.154336 4.661759 5.562935 4.146463 5.115723 2.518643 3.822605 4.144148 2.939886 2.593513 3.936821 1.496066 2.213568 2.722889 4.437458 4.255593 5.498700 4.514169 3.536727 4.286394 4.270155 3.071624 0.000000 3.563568 3.654459 3.998490 4.829968 4.074510 5.432711 5.518899 3.408412 6.733153 7.412914 7.278585 6.681764 3.880846 4.877346 3.422937 4.176887 2.875220 4.196793 4.358866 2.789286 2.360359 3.851508 2.178842 3.098316 2.801153 5.098894 5.004985 6.099701 5.285815 2.988557 3.578243 3.854774 2.350957 1.103819 0.000000 3.662996 3.791484 4.534295 4.537145 3.710785 4.777056 5.423873 4.075807 6.408243 7.023820 7.120710 6.113370 4.502185 5.267709 3.839749 5.136578 3.408093 4.546019 4.750883 3.990033 3.686776 5.002269 2.128577 2.419728 2.907080 4.942345 4.522207 5.994765 5.057651 4.429260 5.206727 5.080966 3.788870 1.099879 1.772676 0.000000 4.973575 4.830475 5.290987 5.670993 5.293046 6.136848 6.261021 5.087554 7.255302 8.045563 7.766167 6.953810 5.557432 6.495403 4.951331 5.911944 2.894758 4.280946 4.825639 3.182270 2.539300 4.008705 2.183876 2.775657 3.773073 4.796610 4.740102 5.883125 4.618255 4.087362 4.687023 4.920251 3.812792 1.108773 1.777260 1.777829 0.000000 5.884041 4.604830 4.292820 4.905862 6.799050 5.902910 4.301611 6.077476 5.000800 6.055802 4.772930 5.045062 7.336765 8.151513 7.475767 7.555061 2.069467 1.100552 1.772951 2.520296 3.488860 2.199000 3.321324 3.635823 3.922537 2.152323 3.082967 2.423257 2.554842 3.250101 3.995428 2.910730 3.996983 4.585834 4.844726 5.431274 4.900303 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2485,-.4336,.0208;-.835,-.7372,-.3699;-.6497,-.4893,-1.4206;-.2513,-2.0712,-.0153;-2.8476,-.8799,.965;-.6238,-2.8255,.8465;.7717,-2.3393,-.8333;-2.7243,.5536,-.7444;1.5199,-3.5183,-.5667;.8875,-4.4117,-.6635;2.3234,-3.5444,-1.3102;1.9445,-3.4857,.4464;-3.9849,1.0994,-.3772;-4.7681,.3297,-.4162;-3.945,1.5189,.6378;-4.1987,1.8905,-1.1032;1.8421,1.65,.2591;2.649,.6138,-.3778;2.0089,-.0716,-.9684;1.4473,2.7409,-.6171;1.1012,3.5817,.0023;2.3543,3.0956,-1.132;.9597,1.233,1.2451;1.3557,.4467,1.8948;-.2059,-.0014,.2201;3.4838,-.2181,.5864;2.8654,-.8784,1.2127;4.167,-.8624,.0145;4.0847,.4276,1.2446;.3762,2.3855,-1.6497;.1596,3.257,-2.285;.7091,1.5661,-2.3052;-.5634,2.0747,-1.1681;-.0352,2.1684,1.8563;-.7326,2.5994,1.1172;-.6417,1.621,2.5926;.4371,3.0192,2.3877;3.3169,1.1189,-1.092; 0.4857730 0.4193401 0.2737215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9921,-1.1462,-.0925;-.5581,-.981,-.4941;-.4751,-.6436,-1.5331;.3972,-2.1057,-.2241;-2.4234,-1.8532,.7808;.2894,-2.9704,.6062;1.4656,-1.9807,-1.0177;-2.7655,-.3639,-.852;2.5427,-2.8802,-.7906;2.2273,-3.9189,-.9607;3.3266,-2.6036,-1.503;2.9172,-2.7826,.2382;-4.1467,-.311,-.5192;-4.6076,-1.3047,-.6038;-4.2826,.0616,.5061;-4.6066,.3788,-1.2342;1.2001,2.1239,.4573;2.3359,1.5067,-.224;1.9937,.721,-.9263;.4854,3.1192,-.3302;-.1449,3.7141,.3473;1.2373,3.8143,-.7357;.4868,1.3295,1.3481;1.11,.6545,1.9418;-.1754,-.1231,.1384;3.3783,.9081,.7096;3.0116,.0069,1.222;4.2613,.6114,.1255;3.6945,1.6385,1.4697;-.3643,2.5638,-1.4747;-.8362,3.3886,-2.0291;.2488,1.9903,-2.1866;-1.1633,1.904,-1.1057;-.7787,1.8083,1.9863;-1.5658,2.0528,1.2526;-1.1777,1.0165,2.6369;-.634,2.7091,2.6158;2.809,2.2927,-.8319; 0.000000 1.498367 0.000000 2.151540 1.095529 0.000000 2.578120 1.500093 2.147513 0.000000 1.203538 2.421884 3.257724 3.004849 0.000000 3.003596 2.426259 3.251902 1.203654 2.939067 0.000000 3.675382 2.317096 2.412454 1.336756 4.286614 2.236007 0.000000 1.336767 2.319845 2.405802 3.664763 2.236328 4.272347 4.532535 0.000000 4.904939 3.648199 3.828898 2.350294 5.309004 2.652553 1.421478 5.874689 0.000000 5.123036 4.075220 4.284629 2.679518 5.378563 2.666470 2.083235 6.130080 1.098804 0.000000 5.692353 4.329162 4.277331 3.235016 6.232312 3.715902 2.021606 6.523338 1.094874 1.797992 0.000000 5.185409 3.982382 4.384095 2.649974 5.447910 2.660003 2.080203 6.271479 1.099138 1.790091 1.797676 0.000000 2.349865 3.650752 3.823521 4.894374 2.652960 5.293252 5.876638 1.421753 7.170934 7.337592 7.878768 7.522039 0.000000 2.669727 4.063964 4.286970 5.082681 2.643644 5.312233 6.124739 2.083311 7.324175 7.326494 8.089997 7.714634 1.098695 0.000000 2.657633 3.994895 4.376313 5.208650 2.682970 5.486916 6.287641 2.080142 7.544464 7.770073 8.308999 7.745797 1.099241 1.790032 0.000000 3.234863 4.334416 4.266560 5.677170 3.715954 6.210891 6.518103 2.021682 7.869515 8.077554 8.479532 8.292714 1.094781 1.797688 1.798373 0.000000 4.602783 3.692751 3.798313 4.358693 5.389927 5.177223 4.369700 4.860987 5.329218 6.291388 5.542041 5.202936 5.955683 6.827198 5.857895 6.294710 0.000000 5.078112 3.825805 3.773546 4.099770 5.911850 4.992225 3.680992 5.469759 4.428140 5.476476 4.417193 4.353157 6.739140 7.500769 6.813692 7.105697 1.461312 0.000000 4.479764 3.097581 2.885372 3.321467 5.389933 4.345101 2.754411 4.881831 3.645336 4.645936 3.627980 3.805869 6.239810 6.912653 6.471323 6.616264 2.124245 1.108003 0.000000 4.938386 4.234008 4.065478 5.226654 5.866843 6.164292 5.238560 4.792949 6.358956 7.277786 6.495973 6.408420 5.766982 6.751630 5.725557 5.852752 1.456553 2.456788 2.895048 0.000000 5.218006 4.787708 4.757559 5.872805 6.031099 6.703625 6.073542 4.993568 7.211237 8.099428 7.442298 7.183008 5.741625 6.782977 5.521463 5.790619 2.085609 3.369499 3.892807 1.100083 0.000000 5.953909 5.126039 4.841610 6.001119 6.915272 6.980807 5.806376 5.787329 6.820759 7.799546 6.792844 6.876764 6.786192 7.770767 6.789274 6.797178 2.069360 2.606485 3.190088 1.101364 1.758814 0.000000 3.788055 3.134287 3.622128 3.778932 4.349799 4.367950 4.184827 4.276183 5.149940 5.992150 5.626958 4.903902 5.258085 6.058254 5.006375 5.789171 1.390416 2.433590 2.795353 2.453504 2.662147 3.328638 0.000000 4.123552 3.374990 4.033883 3.580201 4.485676 3.949385 3.978629 4.884846 4.691741 5.530760 5.234066 4.240554 5.883971 6.558168 5.611810 6.545333 2.090595 2.630560 3.001881 3.409735 3.671234 4.143568 1.093759 0.000000 2.097739 1.132467 1.776151 2.095215 2.908510 2.922724 2.735035 2.783451 3.981516 4.624868 4.594718 4.080091 4.029776 4.646700 4.127731 4.665958 2.653767 3.015699 2.559512 3.341919 3.842963 4.273492 2.002963 2.347099 0.000000 5.805552 4.529031 4.720817 4.340668 6.425652 4.959276 3.871310 6.465495 4.159264 5.235871 4.150895 3.749146 7.721500 8.390243 7.710173 8.235058 2.507304 1.522026 2.151387 3.786692 4.518629 3.888319 2.990971 2.593774 3.744081 0.000000 5.300429 4.082058 4.491178 3.659155 5.761397 4.080942 3.370012 6.149285 3.550437 4.559771 3.786772 2.959468 7.373869 7.943948 7.329414 8.012941 2.889265 2.190160 2.482208 4.298482 4.946881 4.634298 2.852999 2.133920 3.368660 1.099551 0.000000 6.499350 5.113271 5.172947 4.736669 7.154612 5.369938 3.980182 7.161163 3.997991 5.083372 3.723125 3.652251 8.482964 9.102789 8.569981 8.974479 3.430564 2.151884 2.502070 4.555623 5.393534 4.488261 4.032003 3.637499 4.497077 1.099492 1.769020 0.000000 6.521707 5.366798 5.622331 5.268817 7.077815 5.795076 4.924853 7.150643 5.182108 6.240577 5.193053 4.654856 8.321108 9.049170 8.188360 8.820739 2.735443 2.175254 3.078238 3.966132 4.506529 3.954182 3.224837 2.805513 4.455523 1.100593 1.786028 1.784122 0.000000 4.280650 3.682992 3.209860 4.893619 5.369987 5.948517 4.920380 3.837286 6.209274 7.000409 6.350210 6.502778 4.846025 5.807712 5.053461 4.777936 2.524563 3.157979 3.042441 1.529783 2.165817 2.162158 3.196247 4.182187 3.139587 4.638912 5.020566 5.269552 5.098940 0.000000 5.064632 4.639688 4.078626 5.913207 6.155559 6.974873 5.928834 4.380492 7.228286 7.995367 7.315178 7.570500 5.189030 6.187243 5.419745 4.889375 3.453735 4.106381 4.042306 2.169215 2.496184 2.480632 4.170829 5.199072 4.179309 5.604968 6.067188 6.191880 5.985950 1.100178 0.000000 4.386887 3.513472 2.808735 4.544320 5.542468 5.693044 4.314708 4.050858 5.561734 6.351109 5.571754 5.981762 5.234205 6.078431 5.612852 5.203691 2.813088 2.905520 2.498844 2.185539 3.089811 2.531623 3.603874 4.423768 3.170555 4.399266 4.815167 4.831932 5.036424 1.100721 1.776825 0.000000 3.319206 3.010560 2.673330 4.391996 4.389003 5.366654 4.691486 2.788353 6.059835 6.739677 6.374577 6.357713 3.761806 4.734073 3.965166 3.768159 2.841945 3.630371 3.376069 2.189982 2.534642 3.090101 3.012289 4.001949 2.575413 4.991277 5.142594 5.710704 5.504617 1.099910 1.778657 1.780389 0.000000 3.810828 3.739104 4.299999 4.646245 4.191021 5.087426 5.330814 4.089224 6.381547 7.107866 6.963742 6.147513 4.702336 5.573150 4.185589 5.202620 2.520489 3.831141 4.165535 2.946632 2.592349 3.936735 1.496015 2.213647 2.740212 4.440828 4.265611 5.504236 4.506150 3.566634 4.315564 4.301434 3.117263 0.000000 3.496351 3.642840 4.027462 4.829775 4.026782 5.393755 5.532907 3.421902 6.737069 7.412663 7.294588 6.671369 3.922753 4.896146 3.450141 4.270005 2.878778 4.207395 4.380773 2.801766 2.366110 3.861834 2.178380 3.096700 2.812300 5.103817 5.013848 6.107576 5.281018 3.023731 3.617520 3.889113 2.397047 1.103394 0.000000 3.576325 3.765238 4.542954 4.518150 3.637623 4.708747 5.415407 4.074235 6.385362 6.992526 7.108662 6.079083 4.531903 5.258799 3.884941 5.210490 3.410341 4.557507 4.779279 3.998843 3.685914 5.003435 2.128258 2.418190 2.923299 4.948034 4.535558 6.004467 5.048517 4.467743 5.245462 5.123451 3.846394 1.099700 1.772181 0.000000 4.903342 4.826405 5.336634 5.684260 5.232991 6.094997 6.293301 5.100284 7.275642 8.056649 7.802325 6.958687 5.593608 6.501300 4.977242 6.002859 2.892288 4.281495 4.837780 3.178112 2.528958 3.994520 2.183269 2.777963 3.790678 4.793313 4.747095 5.879273 4.603874 4.101973 4.698727 4.935562 3.844216 1.108507 1.776871 1.777901 0.000000 5.951701 4.708264 4.460798 5.052881 6.867793 6.009700 4.483445 6.175136 5.179872 6.240090 4.969061 5.188039 7.433586 8.246146 7.553671 7.669061 2.068623 1.100456 1.773047 2.516676 3.483691 2.189656 3.327547 3.641876 3.960279 2.148873 3.079647 2.419198 2.551359 3.249024 3.990182 2.912258 4.000561 4.587843 4.851918 5.436409 4.890219 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2706,-.1409,.0577;-.9301,-.6449,-.3829;-.7649,-.4486,-1.448;-.5432,-2.0523,-.037;-2.9182,-.5283,.9953;-.9702,-2.7252,.8649;.43,-2.4596,-.858;-2.6683,.8469,-.7505;1.0218,-3.7209,-.576;.2792,-4.5272,-.6523;1.809,-3.8626,-1.3237;1.4559,-3.727,.4337;-3.8705,1.5189,-.3977;-4.72,.8223,-.3898;-3.7767,1.9819,.5949;-4.0237,2.29,-1.1596;2.047,1.4397,.2709;2.7655,.3446,-.3771;2.0799,-.2589,-1.0043;1.7929,2.5911,-.5842;1.5195,3.4456,.0523;2.7488,2.8598,-1.0607;1.1088,1.098,1.2385;1.409,.2608,1.8752;-.1806,.0011,.1679;3.494,-.5838,.5841;2.8012,-1.198,1.1773;4.129,-1.2744,.0108;4.1354,-.0146,1.274;.7268,2.3856,-1.6619;.6297,3.2939,-2.2749;.9921,1.5555,-2.3343;-.2581,2.1667,-1.2239;.2114,2.1225,1.8575;-.4301,2.6353,1.1206;-.4557,1.6299,2.5798;.7653,2.9105,2.4062;3.499,.8026,-1.0576; 0.4803151 0.4106808 0.2691113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9865,-1.1591,-.1144;-.5475,-.9885,-.5023;-.4587,-.6364,-1.536;.3997,-2.1238,-.241;-2.4242,-1.8661,.7565;.2788,-3.0032,.5723;1.4787,-1.9918,-1.0194;-2.7503,-.3358,-.8401;2.5423,-2.911,-.8059;2.2147,-3.9406,-1.0059;3.3362,-2.627,-1.5044;2.9092,-2.8454,.2281;-4.1303,-.2757,-.502;-4.606,-1.2582,-.6265;-4.2596,.0562,.538;-4.5815,.4496,-1.1868;1.1945,2.1326,.4614;2.3371,1.5211,-.2138;2.004,.7289,-.9128;.4652,3.1088,-.3345;-.1785,3.6955,.3377;1.2029,3.8161,-.7454;.4854,1.3399,1.356;1.1099,.6735,1.958;-.1678,-.1408,.1423;3.3827,.9375,.7261;3.0224,.0375,1.2451;4.27,.6439,.1468;3.6905,1.6764,1.4812;-.3726,2.5254,-1.4726;-.8625,3.3355,-2.0328;.2521,1.9591,-2.1801;-1.1562,1.8512,-1.0961;-.7837,1.8233,1.9815;-1.5684,2.0518,1.2405;-1.181,1.0419,2.6451;-.6458,2.7364,2.5947;2.8052,2.3073,-.8253; 0.000000 1.500123 0.000000 2.151419 1.095716 0.000000 2.576904 1.501421 2.150875 0.000000 1.204111 2.424237 3.260587 3.005980 0.000000 3.000616 2.428301 3.254400 1.203994 2.938217 0.000000 3.676953 2.319376 2.420255 1.336989 4.289806 2.235255 0.000000 1.337143 2.322184 2.413728 3.671255 2.235495 4.276144 4.545203 0.000000 4.904806 3.651703 3.835735 2.351503 5.310291 2.651714 1.421859 5.885930 0.000000 5.116798 4.074137 4.283268 2.679604 5.378600 2.667825 2.083225 6.137882 1.098840 0.000000 5.693679 4.332680 4.285442 3.236119 6.234832 3.715117 2.022140 6.537312 1.094880 1.797722 0.000000 5.189289 3.991271 4.397132 2.653021 5.448269 2.657548 2.081153 6.282444 1.099147 1.790107 1.797623 0.000000 2.350914 3.653085 3.831501 4.899459 2.650317 5.294712 5.888477 1.422144 7.180615 7.344761 7.891958 7.529393 0.000000 2.670983 4.069433 4.291214 5.094629 2.653829 5.323901 6.141396 2.083342 7.339120 7.339087 8.107022 7.728435 1.098705 0.000000 2.658858 3.994138 4.384963 5.202684 2.666765 5.473390 6.288688 2.081032 7.541600 7.763673 8.310650 7.739957 1.099234 1.789887 0.000000 3.236060 4.337034 4.277689 5.685840 3.713883 6.216005 6.535614 2.022449 7.885855 8.092910 8.500367 8.304781 1.094793 1.797552 1.798108 0.000000 4.613616 3.701860 3.793372 4.386498 5.401046 5.217940 4.391334 4.831972 5.372141 6.330656 5.577168 5.270166 5.922969 6.806400 5.836440 6.237835 0.000000 5.087947 3.834310 3.770884 4.127876 5.923244 5.032297 3.704900 5.451797 4.476153 5.520206 4.457650 4.425909 6.718601 7.490161 6.799086 7.068367 1.461289 0.000000 4.486214 3.102875 2.883962 3.341079 5.397181 4.371571 2.773013 4.872577 3.681039 4.675224 3.658850 3.859623 6.229602 6.908195 6.464474 6.597070 2.124569 1.107745 0.000000 4.926950 4.223918 4.040268 5.233854 5.855679 6.181773 5.245269 4.739239 6.385522 7.294285 6.520090 6.460863 5.709805 6.698785 5.692379 5.767715 1.455511 2.457587 2.892462 0.000000 5.200079 4.772982 4.728081 5.876514 6.012486 6.718420 6.077326 4.924703 7.235797 8.114412 7.464681 7.233934 5.665006 6.713567 5.471708 5.678546 2.084078 3.370598 3.889463 1.100225 0.000000 5.943334 5.119229 4.817705 6.015084 6.906432 7.006641 5.820873 5.733654 6.859363 7.826749 6.829391 6.945087 6.726465 7.714044 6.754437 6.707233 2.071376 2.614575 3.193786 1.101468 1.759570 0.000000 3.810165 3.152936 3.627770 3.815042 4.370743 4.418039 4.210592 4.254466 5.193680 6.037582 5.660828 4.966218 5.231373 6.050066 4.983168 5.738616 1.389778 2.434318 2.797610 2.446951 2.650819 3.325993 0.000000 4.152220 3.400246 4.047756 3.628331 4.514755 4.016105 4.013055 4.873290 4.747578 5.594215 5.276159 4.314252 5.866210 6.563776 5.588277 6.506256 2.091794 2.634553 3.007242 3.406147 3.663006 4.146350 1.093767 0.000000 2.100112 1.130535 1.774019 2.097870 2.906044 2.928746 2.736189 2.769912 3.989687 4.629606 4.601196 4.097570 4.016838 4.640864 4.115571 4.647113 2.669448 3.027130 2.566403 3.344915 3.841340 4.280658 2.022898 2.364779 0.000000 5.824939 4.545748 4.727581 4.382288 6.448297 5.018616 3.905409 6.456558 4.226542 5.306534 4.205061 3.844744 7.708762 8.394635 7.695186 8.205148 2.507269 1.522195 2.151745 3.788333 4.521051 3.899088 2.992123 2.598586 3.756234 0.000000 5.326295 4.104861 4.506312 3.709228 5.790358 4.150443 3.410131 6.149110 3.623635 4.641624 3.841571 3.059124 7.369693 7.960866 7.316286 7.993940 2.888709 2.190619 2.484244 4.297394 4.944735 4.642188 2.853916 2.137871 3.380152 1.099545 0.000000 6.516326 5.127721 5.179885 4.773815 7.175222 5.423271 4.012223 7.156663 4.065647 5.154633 3.781137 3.746094 8.475366 9.110419 8.558725 8.953454 3.431294 2.153006 2.502920 4.558975 5.397999 4.501748 4.033551 3.642431 4.506633 1.099586 1.769247 0.000000 6.543267 5.384789 5.627476 5.313846 7.103796 5.862149 4.959945 7.135892 5.252988 6.317828 5.249691 4.756865 8.301135 9.049133 8.168114 8.777718 2.734582 2.174560 3.077863 3.968767 4.511472 3.965305 3.225101 2.809338 4.470053 1.100515 1.785531 1.784048 0.000000 4.245611 3.649555 3.163559 4.871108 5.335104 5.930539 4.902806 3.773591 6.204421 6.980053 6.348488 6.519780 4.786336 5.740546 5.024746 4.701643 2.519956 3.152070 3.031274 1.528851 2.164272 2.162588 3.184716 4.170798 3.123875 4.632190 5.010080 5.264555 5.094479 0.000000 5.014554 4.597693 4.023159 5.882820 6.105429 6.947588 5.906672 4.297079 7.219200 7.966585 7.311677 7.585603 5.105198 6.090500 5.376140 4.782771 3.449549 4.103499 4.033076 2.167553 2.493354 2.480792 4.157350 5.186786 4.159202 5.602104 6.059204 6.191774 5.985853 1.100112 0.000000 4.359141 3.484646 2.767039 4.522358 5.515330 5.674623 4.296679 4.009565 5.554372 6.327520 5.567840 5.995239 5.197727 6.030465 5.600396 5.160304 2.809962 2.899263 2.487698 2.184868 3.088746 2.531986 3.597527 4.417277 3.159109 4.392055 4.806154 4.825730 5.030684 1.100704 1.777267 0.000000 3.273431 2.964266 2.620676 4.353420 4.342641 5.329933 4.660164 2.718386 6.036660 6.701964 6.356313 6.351297 3.704352 4.668024 3.939964 3.702053 2.833862 3.618117 3.358543 2.188740 2.532458 3.090170 2.994882 3.981148 2.545366 4.975590 5.121664 5.696118 5.492116 1.100145 1.779563 1.780451 0.000000 3.838516 3.759070 4.304472 4.681786 4.219390 5.139021 5.355237 4.060848 6.422232 7.151035 6.995002 6.205518 4.666185 5.559458 4.157898 5.133042 2.513875 3.827539 4.164793 2.928524 2.563869 3.918372 1.495180 2.215441 2.760343 4.440642 4.268235 5.504249 4.504426 3.548595 4.290408 4.290747 3.100214 0.000000 3.510068 3.650010 4.020782 4.848055 4.039377 5.423258 5.544600 3.380274 6.761273 7.434195 7.313061 6.712418 3.875154 4.865084 3.423212 4.187742 2.871770 4.201150 4.375888 2.780886 2.334181 3.838796 2.176787 3.096416 2.824039 5.100927 5.013297 6.104518 5.277736 3.002474 3.586140 3.875999 2.381145 1.103235 0.000000 3.620588 3.798675 4.562972 4.566202 3.683645 4.773963 5.450348 4.062996 6.434141 7.048868 7.147358 6.138658 4.509919 5.265517 3.858735 5.157338 3.406013 4.558501 4.785454 3.982480 3.656548 4.987401 2.127775 2.419919 2.947786 4.951810 4.542863 6.009408 5.048561 4.450801 5.219672 5.116462 3.827878 1.099415 1.772866 0.000000 4.930732 4.845162 5.336089 5.723276 5.265441 6.155341 6.319124 5.066110 7.322661 8.107379 7.837436 7.028200 5.550174 6.482056 4.947056 5.917685 2.881376 4.273458 4.832575 3.154890 2.496421 3.967305 2.182753 2.782701 3.810667 4.791296 4.749888 5.876723 4.600692 4.081911 4.671159 4.920336 3.829693 1.108559 1.775934 1.777690 0.000000 5.956674 4.712405 4.452332 5.075639 6.875038 6.044631 4.503266 6.152209 5.224916 6.278345 5.009039 5.260276 7.407981 8.226727 7.539044 7.625267 2.068951 1.100533 1.772243 2.521733 3.490371 2.202320 3.327986 3.645515 3.970955 2.148634 3.079838 2.420216 2.549850 3.250343 3.995937 2.911210 3.996757 4.581773 4.843676 5.434578 4.877510 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2737,-.1282,.0468;-.9326,-.6466,-.3808;-.7559,-.4485,-1.4439;-.5731,-2.0626,-.0341;-2.929,-.4991,.9864;-1.0246,-2.733,.8583;.4066,-2.4837,-.8405;-2.6336,.8935,-.7372;.9632,-3.7624,-.5632;.2027,-4.5493,-.6623;1.7596,-3.9149,-1.2988;1.3793,-3.7913,.4538;-3.8226,1.5878,-.3812;-4.6905,.9146,-.4069;-3.7322,2.0182,.6262;-3.9439,2.3855,-1.1212;2.0632,1.4307,.2622;2.7764,.3257,-.3747;2.0877,-.2837,-.9923;1.7979,2.5682,-.6063;1.52,3.4283,.0211;2.7479,2.8395,-1.0932;1.1285,1.1061,1.2381;1.4263,.2776,1.8871;-.1808,-.0125,.1767;3.5068,-.592,.5955;2.8153,-1.1956,1.201;4.1377,-1.2925,.0296;4.1524,-.0145,1.2744;.7253,2.3377,-1.671;.6139,3.2376,-2.294;.9931,1.5017,-2.335;-.2531,2.1138,-1.2205;.2426,2.1497,1.8396;-.4004,2.649,1.095;-.4212,1.6791,2.5788;.8053,2.9478,2.3642;3.5087,.773,-1.0638; 0.4773315 0.4123203 0.2683642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9908,-1.1855,-.1105;-.5535,-.9945,-.5036;-.4749,-.6277,-1.5333;.4035,-2.1288,-.2681;-2.4208,-1.9182,.7434;.2905,-3.0294,.5233;1.4852,-1.9627,-1.0366;-2.7618,-.3372,-.7994;2.5525,-2.8845,-.8542;2.2286,-3.9076,-1.0907;3.3455,-2.5735,-1.542;2.9192,-2.8544,.1815;-4.1401,-.2954,-.451;-4.6123,-1.2744,-.6114;-4.2653,-.0049,.6017;-4.598,.4542,-1.1046;1.1963,2.137,.4593;2.3409,1.5034,-.1892;2.0083,.7067,-.8834;.4874,3.1091,-.3598;-.1556,3.7154,.2949;1.2375,3.8004,-.7757;.4737,1.3683,1.3633;1.089,.7068,1.9796;-.1801,-.1553,.1474;3.3611,.9174,.7765;2.9772,.0318,1.3033;4.2538,.601,.2178;3.6675,1.6634,1.5254;-.3461,2.5166,-1.4954;-.8188,3.3233,-2.075;.2776,1.9287,-2.186;-1.1426,1.8603,-1.1143;-.7988,1.8708,1.9663;-1.5802,2.0722,1.2139;-1.1984,1.1128,2.6549;-.6661,2.8051,2.5482;2.8295,2.2753,-.8033; 0.000000 1.502284 0.000000 2.152521 1.095931 0.000000 2.578261 1.502682 2.150761 0.000000 1.204508 2.427952 3.261124 3.007334 0.000000 3.000974 2.430573 3.253239 1.204214 2.938373 0.000000 3.680211 2.318980 2.423001 1.337204 4.292616 2.235695 0.000000 1.337465 2.323017 2.419263 3.675835 2.235236 4.279517 4.553627 0.000000 4.907269 3.652714 3.836626 2.352171 5.312200 2.652408 1.422036 5.893559 0.000000 5.116012 4.070725 4.273468 2.677952 5.379372 2.670607 2.082820 6.143026 1.098903 0.000000 5.696668 4.332888 4.287433 3.236657 6.237186 3.715724 2.022240 6.546165 1.094836 1.797527 0.000000 5.194080 3.998520 4.406695 2.656550 5.450449 2.656630 2.082161 6.290691 1.099134 1.790151 1.797566 0.000000 2.351150 3.654510 3.836047 4.903025 2.648849 5.296640 5.896322 1.422248 7.187307 7.349661 7.900307 7.535427 0.000000 2.670485 4.069952 4.287921 5.099711 2.655757 5.329678 6.150964 2.082808 7.347579 7.345884 8.116753 7.736258 1.098722 0.000000 2.659780 3.997299 4.394643 5.202452 2.661443 5.468916 6.291643 2.081830 7.542828 7.763091 8.313707 7.740359 1.099226 1.789906 0.000000 3.236435 4.337999 4.284179 5.690973 3.712640 6.219555 6.546085 2.022622 7.895553 8.101104 8.512242 8.313215 1.094823 1.797579 1.798006 0.000000 4.639064 3.714139 3.795670 4.399429 5.441379 5.245652 4.373673 4.834514 5.364729 6.324984 5.551002 5.287720 5.934796 6.820837 5.868230 6.233073 0.000000 5.098985 3.836062 3.778497 4.117334 5.937218 5.025753 3.669336 5.458745 4.442995 5.486676 4.411358 4.411566 6.731078 7.499454 6.822159 7.077244 1.460252 0.000000 4.491141 3.098523 2.892984 3.315730 5.399372 4.346077 2.724495 4.883717 3.632310 4.624191 3.603002 3.826920 6.244495 6.916025 6.486094 6.614826 2.123242 1.107815 0.000000 4.964532 4.235902 4.033185 5.239343 5.911675 6.204800 5.213092 4.756813 6.358584 7.266295 6.469760 6.462919 5.745608 6.729411 5.762699 5.784845 1.455408 2.458213 2.891116 0.000000 5.248869 4.793575 4.722993 5.897814 6.088475 6.763400 6.058518 4.940967 7.225823 8.106395 7.428460 7.254596 5.702497 6.751393 5.551891 5.685841 2.084643 3.370452 3.888829 1.099867 0.000000 5.976908 5.125652 4.807757 6.009053 6.956524 7.016458 5.774311 5.754551 6.813434 7.777805 6.757013 6.930398 6.767522 7.746034 6.830654 6.734890 2.072125 2.614906 3.190071 1.101644 1.759043 0.000000 3.842852 3.181656 3.643410 3.859574 4.423059 4.480997 4.228278 4.249094 5.227345 6.077553 5.676811 5.020788 5.229401 6.062260 4.992324 5.713872 1.389362 2.432112 2.800118 2.449404 2.654497 3.327763 0.000000 4.175419 3.428988 4.070291 3.682740 4.553830 4.088737 4.047279 4.862288 4.803056 5.658385 5.315423 4.389134 5.852841 6.568385 5.574340 6.474428 2.090095 2.627854 3.007003 3.406717 3.665936 4.145398 1.093637 0.000000 2.099135 1.125750 1.770545 2.099518 2.912682 2.936543 2.727923 2.755894 3.989825 4.627527 4.596915 4.109965 4.007422 4.633900 4.113122 4.632176 2.691915 3.036433 2.568000 3.370284 3.873572 4.302240 2.056044 2.389724 0.000000 5.818246 4.540708 4.736896 4.372446 6.439908 5.007078 3.886108 6.445802 4.215166 5.296204 4.190746 3.843945 7.697157 8.384912 7.683956 8.191536 2.504950 1.522116 2.151762 3.788507 4.519731 3.902640 2.980769 2.579601 3.753240 0.000000 5.306688 4.096724 4.516415 3.709577 5.766612 4.147022 3.417440 6.123202 3.652318 4.670085 3.875375 3.097021 7.337585 7.935546 7.276440 7.959879 2.883754 2.190397 2.485122 4.293520 4.939640 4.642289 2.838554 2.116194 3.367391 1.099648 0.000000 6.503360 5.116184 5.190053 4.744700 7.153472 5.383389 3.976306 7.150778 4.023882 5.112756 3.741495 3.704289 8.468057 9.100149 8.549195 8.951236 3.430220 2.153857 2.503221 4.561780 5.398925 4.507909 4.023719 3.623687 4.498456 1.099638 1.769727 0.000000 6.542768 5.384881 5.635962 5.315122 7.106762 5.867772 4.947172 7.123405 5.252459 6.320556 5.240547 4.772407 8.288606 9.041660 8.158713 8.757692 2.732734 2.173746 3.077408 3.969479 4.510083 3.970704 3.211487 2.787463 4.473271 1.100465 1.785476 1.783898 0.000000 4.281170 3.654342 3.147169 4.862915 5.383675 5.936199 4.860866 3.803188 6.163159 6.932724 6.288003 6.505495 4.836567 5.775278 5.110339 4.741868 2.518645 3.154762 3.032017 1.528142 2.162967 2.161904 3.187915 4.172581 3.140906 4.632732 5.005052 5.269081 5.095238 0.000000 5.055885 4.602488 4.002757 5.872361 6.163036 6.952605 5.859052 4.336052 7.168881 7.908300 7.238644 7.564967 5.173270 6.137685 5.488109 4.843106 3.448290 4.105175 4.032248 2.166622 2.492036 2.478823 4.161137 5.189053 4.177059 5.602836 6.054469 6.196743 5.987101 1.100126 0.000000 4.376255 3.473645 2.743642 4.489727 5.537268 5.650073 4.233479 4.036707 5.487766 6.250458 5.486025 5.954923 5.241453 6.053983 5.669903 5.207260 2.808010 2.902625 2.486995 2.184556 3.087842 2.532507 3.598652 4.416309 3.161853 4.394007 4.802162 4.832279 5.033469 1.100716 1.777469 0.000000 3.317254 2.978252 2.609914 4.361190 4.400262 5.352126 4.639703 2.747746 6.019542 6.680892 6.323369 6.356587 3.751260 4.703014 4.021790 3.730579 2.832521 3.621899 3.363370 2.187592 2.530082 3.089258 2.998901 3.985395 2.565392 4.974749 5.114780 5.699264 5.490338 1.100150 1.779883 1.780494 0.000000 3.882626 3.790788 4.312137 4.736580 4.299222 5.223165 5.378629 4.046966 6.465242 7.204159 7.016793 6.271888 4.658319 5.574929 4.170930 5.086349 2.514347 3.826064 4.166002 2.932218 2.570874 3.922756 1.495078 2.217894 2.792194 4.430510 4.252026 5.495305 4.492775 3.550322 4.294420 4.289896 3.099742 0.000000 3.540451 3.661690 4.007246 4.876446 4.105013 5.477469 5.544488 3.354801 6.776779 7.454875 7.310261 6.751398 3.863951 4.870811 3.449393 4.135250 2.877903 4.203256 4.374985 2.797610 2.360972 3.858092 2.176286 3.094401 2.838906 5.093282 4.994087 6.098540 5.272792 3.010111 3.600296 3.877037 2.378464 1.103253 0.000000 3.682045 3.851306 4.592831 4.649578 3.786216 4.890722 5.503441 4.059472 6.508612 7.139909 7.200744 6.229882 4.503689 5.293616 3.856209 5.111233 3.406493 4.557247 4.792479 3.989406 3.664750 4.992591 2.128242 2.419361 2.988793 4.935195 4.520116 5.994030 5.025542 4.463403 5.234759 5.126290 3.843073 1.099343 1.772735 0.000000 4.974740 4.874680 5.336591 5.780950 5.352212 6.249605 6.341201 5.047020 7.369363 8.165841 7.858275 7.105341 5.538630 6.495971 4.963707 5.859087 2.877169 4.269664 4.830285 3.143096 2.483193 3.957567 2.183458 2.794098 3.842412 4.787588 4.745010 5.873225 4.596737 4.066410 4.654633 4.906212 3.812281 1.108652 1.775664 1.777264 0.000000 5.974257 4.714375 4.458626 5.056448 6.895120 6.028780 4.452196 6.171518 5.167428 6.218626 4.931778 5.224108 7.436885 8.247273 7.583434 7.653422 2.068987 1.100743 1.772337 2.525320 3.491520 2.204786 3.326660 3.637860 3.983593 2.149937 3.081002 2.423750 2.549381 3.259037 4.003239 2.923008 4.005794 4.582391 4.853417 5.434571 4.871574 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2909,-.0988,.0485;-.9518,-.6309,-.3762;-.7695,-.4292,-1.4379;-.6152,-2.0562,-.0398;-2.963,-.4743,.9748;-1.0876,-2.7322,.8377;.3769,-2.476,-.832;-2.6198,.9505,-.7129;.9064,-3.7696,-.5704;.1343,-4.5405,-.7014;1.7143,-3.9209,-1.2937;1.3018,-3.8279,.4535;-3.8016,1.6568,-.3562;-4.6805,.9999,-.4144;-3.7205,2.058,.6639;-3.8969,2.4763,-1.0758;2.0959,1.3961,.2549;2.7812,.2518,-.3396;2.0808,-.3533,-.9484;1.872,2.5147,-.6489;1.6186,3.4022,-.0507;2.8325,2.7412,-1.1387;1.1509,1.1289,1.2377;1.4241,.3107,1.9099;-.1981,-.0109,.1848;3.467,-.6591,.6687;2.7471,-1.2178,1.2842;4.0805,-1.3991,.1348;4.1237,-.082,1.3371;.7982,2.2859,-1.7118;.7202,3.1689,-2.3634;1.0411,1.4207,-2.3474;-.189,2.1091,-1.2598;.2894,2.2132,1.8011;-.3508,2.6917,1.0406;-.3766,1.7877,2.5652;.8701,3.0233,2.2865;3.5364,.6545,-1.0319; 0.4768602 0.4103477 0.2673310 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9988,-1.21,-.11;-.5639,-1.0019,-.5069;-.4958,-.6294,-1.5355;.4023,-2.1331,-.2893;-2.4236,-1.971,.7212;.2942,-3.0518,.4813;1.4875,-1.9373,-1.0458;-2.7737,-.3407,-.7679;2.5618,-2.8541,-.8803;2.2462,-3.8744,-1.1393;3.3537,-2.5223,-1.5596;2.9263,-2.8433,.1566;-4.1516,-.316,-.4164;-4.6203,-1.2908,-.6097;-4.2768,-.062,.6457;-4.613,.4538,-1.0435;1.2005,2.1364,.4606;2.3447,1.487,-.1726;2.0112,.6914,-.8678;.5074,3.1072,-.3714;-.134,3.7256,.2734;1.2666,3.7871,-.79;.465,1.3929,1.3743;1.0651,.7277,2.0005;-.1968,-.1655,.1428;3.352,.895,.803;2.9568,.0134,1.3278;4.2468,.5703,.2524;3.6584,1.6399,1.5528;-.3248,2.5095,-1.5053;-.7896,3.3129,-2.096;.2982,1.9099,-2.1865;-1.1269,1.8622,-1.1204;-.8077,1.9192,1.955;-1.5841,2.1006,1.1921;-1.2149,1.1851,2.6649;-.675,2.8708,2.5084;2.8469,2.2515,-.7853; 0.000000 1.503300 0.000000 2.151328 1.096057 0.000000 2.578659 1.503465 2.149554 0.000000 1.204324 2.430261 3.257163 3.005576 0.000000 2.999907 2.432059 3.249544 1.203995 2.934676 0.000000 3.682283 2.318116 2.425722 1.337261 4.291941 2.235649 0.000000 1.337581 2.321373 2.421062 3.678168 2.235577 4.280501 4.559047 0.000000 4.908723 3.652404 3.837671 2.352150 5.310325 2.652383 1.421966 5.898989 0.000000 5.116496 4.067904 4.266827 2.674833 5.375151 2.667108 2.082469 6.150218 1.098924 0.000000 5.698482 4.332114 4.289804 3.236635 6.235684 3.715672 2.022077 6.552234 1.094819 1.797548 0.000000 5.195665 4.001509 4.413054 2.659629 5.449896 2.660229 2.082404 6.293466 1.099121 1.790237 1.797514 0.000000 2.351068 3.653773 3.836016 4.904645 2.649299 5.296697 5.901195 1.422153 7.192112 7.356384 7.905911 7.537312 0.000000 2.669869 4.067946 4.278491 5.102765 2.656905 5.333211 6.157371 2.082629 7.355216 7.355544 8.124199 7.742576 1.098756 0.000000 2.660533 3.999745 4.401776 5.201718 2.661595 5.464426 6.293313 2.082093 7.542647 7.763422 8.315132 7.736888 1.099197 1.789924 0.000000 3.236304 4.336157 4.285627 5.693310 3.713050 6.220474 6.552391 2.022375 7.902318 8.111177 8.520074 8.315726 1.094840 1.797667 1.797864 0.000000 4.664752 3.727998 3.809387 4.407672 5.483867 5.266767 4.352743 4.841457 5.343784 6.307331 5.515523 5.278961 5.952149 6.839045 5.904987 6.236245 0.000000 5.113184 3.842735 3.795454 4.109955 5.957703 5.023269 3.636385 5.467513 4.403804 5.448766 4.360832 4.381558 6.746277 7.511227 6.849426 7.087767 1.460076 0.000000 4.502243 3.103001 2.911277 3.301617 5.411214 4.333536 2.686230 4.896031 3.587994 4.579855 3.550868 3.792135 6.260879 6.926200 6.511398 6.630841 2.123669 1.107975 0.000000 4.998818 4.248616 4.040250 5.241968 5.964295 6.221405 5.182907 4.776073 6.325896 7.235740 6.419110 6.445001 5.781538 6.759579 5.828173 5.806119 1.454405 2.457720 2.888641 0.000000 5.290106 4.810716 4.729597 5.910012 6.155803 6.794080 6.036406 4.958541 7.203551 8.088338 7.386530 7.247691 5.740310 6.787532 5.625648 5.700948 2.083667 3.369618 3.887298 1.099848 0.000000 6.008054 5.134689 4.813226 6.003793 7.004057 7.023644 5.734332 5.776106 6.766890 7.731719 6.690040 6.900113 6.806729 7.776415 6.899776 6.763552 2.071969 2.614105 3.184935 1.101731 1.759656 0.000000 3.879241 3.214399 3.671429 3.899190 4.481745 4.536692 4.241740 4.252434 5.245639 6.102047 5.681666 5.048338 5.238234 6.082582 5.013225 5.702050 1.388743 2.436233 2.812465 2.447096 2.648060 3.325458 0.000000 4.194818 3.454280 4.096474 3.723745 4.592456 4.145672 4.069419 4.851990 4.834062 5.694927 5.336146 4.428945 5.843299 6.573485 5.567369 6.448386 2.091375 2.633676 3.020495 3.405747 3.661689 4.145691 1.093048 0.000000 2.098180 1.120952 1.766747 2.101676 2.924593 2.947266 2.718287 2.738750 3.985647 4.622574 4.589003 4.113909 3.996951 4.625985 4.112234 4.614524 2.711452 3.047892 2.575060 3.386864 3.893778 4.316745 2.093522 2.416799 0.000000 5.822051 4.544047 4.753740 4.366116 6.448170 5.003082 3.862120 6.443566 4.184905 5.267062 4.154494 3.817525 7.697878 8.386344 7.690291 8.188171 2.507450 1.522144 2.151896 3.790161 4.521662 3.905184 2.984881 2.586899 3.762248 0.000000 5.303084 4.097884 4.531299 3.707835 5.766742 4.147481 3.405592 6.112033 3.640659 4.659014 3.863263 3.087586 7.326682 7.928899 7.266178 7.944800 2.888573 2.190358 2.484891 4.296422 4.944266 4.645700 2.848620 2.131038 3.373667 1.099494 0.000000 6.504515 5.117716 5.208467 4.730927 7.153516 5.366100 3.948004 7.152540 3.981033 5.068938 3.693955 3.661327 8.471442 9.101188 8.556125 8.954846 3.431595 2.153810 2.503439 4.561626 5.398893 4.507270 4.029599 3.633707 4.505429 1.099630 1.769407 0.000000 6.549170 5.389771 5.652011 5.313303 7.121912 5.871828 4.925654 7.119065 5.226764 6.296784 5.206224 4.752323 8.288501 9.044454 8.166272 8.750111 2.735079 2.174002 3.077738 3.973011 4.513248 3.977370 3.207963 2.785274 4.484438 1.100520 1.785632 1.783701 0.000000 4.310953 3.658388 3.143692 4.853926 5.425607 5.937807 4.823866 3.829451 6.123018 6.891888 6.233249 6.479452 4.879893 5.804768 5.182504 4.777901 2.516061 3.154021 3.028035 1.528193 2.163141 2.162524 3.187859 4.170964 3.144551 4.631823 5.002634 5.267767 5.096491 0.000000 5.085608 4.603636 3.992759 5.860296 6.206927 6.951696 5.818320 4.364552 7.123328 7.860576 7.176654 7.535253 5.224238 6.170645 5.573848 4.888870 3.446857 4.105743 4.028086 2.167578 2.492814 2.481647 4.159675 5.186892 4.178843 5.603861 6.053516 6.196928 5.991441 1.100177 0.000000 4.395721 3.470279 2.739048 4.467196 5.560987 5.633447 4.185323 4.063801 5.433798 6.192722 5.419769 5.915207 5.280932 6.076339 5.730697 5.248514 2.805827 2.902236 2.481607 2.184416 3.087840 2.532170 3.601976 4.417742 3.158809 4.392380 4.797489 4.830556 5.034549 1.100739 1.777590 0.000000 3.349627 2.982709 2.603603 4.357928 4.445947 5.360269 4.612740 2.772914 5.992347 6.654869 6.284353 6.340407 3.793242 4.733460 4.091927 3.760658 2.826974 3.618224 3.358986 2.186757 2.529990 3.089234 2.996299 3.978939 2.563687 4.969513 5.107769 5.694789 5.485904 1.100246 1.780441 1.780391 0.000000 3.933871 3.828006 4.333188 4.787726 4.389419 5.300661 5.398700 4.048022 6.494436 7.243447 7.028355 6.313368 4.669157 5.605122 4.204098 5.061499 2.512697 3.827770 4.174055 2.924630 2.558273 3.914963 1.494700 2.220222 2.829016 4.436240 4.265884 5.501570 4.492924 3.543390 4.284073 4.286671 3.092488 0.000000 3.581603 3.681467 4.009648 4.905562 4.183795 5.529955 5.545098 3.349115 6.784766 7.470461 7.302456 6.771855 3.875429 4.895524 3.496600 4.109032 2.879381 4.204183 4.376769 2.798684 2.363812 3.860041 2.175524 3.091406 2.856730 5.096172 4.999550 6.101238 5.275110 3.004896 3.593417 3.872312 2.369337 1.103496 0.000000 3.748509 3.907310 4.631679 4.727877 3.898707 4.999665 5.551698 4.067162 6.568627 7.214532 7.243147 6.298291 4.513511 5.333838 3.874051 5.082727 3.405527 4.562131 4.809488 3.984923 3.652543 4.986334 2.128515 2.418458 3.036650 4.940389 4.534728 6.002331 5.019182 4.465008 5.231973 5.133250 3.846342 1.099291 1.772932 0.000000 5.026114 4.909407 5.351311 5.833211 5.449263 6.334455 6.358184 5.045025 7.398288 8.205891 7.865427 7.151966 5.549479 6.527376 5.004457 5.828041 2.872359 4.268654 4.833689 3.122105 2.453270 3.935576 2.184033 2.806923 3.878604 4.798899 4.769568 5.882704 4.605056 4.045128 4.626972 4.890049 3.793387 1.108752 1.775482 1.776885 0.000000 5.993288 4.721822 4.476181 5.044441 6.919370 6.020417 4.411545 6.189631 5.114434 6.165428 4.862691 5.181690 7.463705 8.266643 7.625503 7.677845 2.067888 1.100893 1.771766 2.525272 3.489973 2.203481 3.327860 3.641046 3.995914 2.148908 3.080020 2.421327 2.549388 3.262627 4.008585 2.928501 4.006913 4.580009 4.854635 5.434952 4.861684 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3091,-.0751,.0498;-.9725,-.6171,-.3737;-.7914,-.4169,-1.436;-.6517,-2.0484,-.0434;-2.9991,-.4611,.9584;-1.1422,-2.7293,.8199;.3526,-2.4658,-.8215;-2.6109,.9963,-.6918;.8676,-3.7663,-.566;.0904,-4.5289,-.7149;1.6834,-3.9174,-1.2802;1.2491,-3.8386,.4622;-3.789,1.7101,-.3382;-4.6752,1.0666,-.4258;-3.72,2.0872,.692;-3.8614,2.547,-1.0403;2.1238,1.3631,.2505;2.784,.1908,-.3167;2.0743,-.4063,-.9229;1.9327,2.4683,-.6754;1.6997,3.3735,-.0959;2.9,2.6601,-1.1667;1.174,1.1488,1.2407;1.4179,.3365,1.9303;-.2164,-.0047,.1829;3.439,-.7215,.7107;2.7009,-1.2545,1.3271;4.0395,-1.4834,.1929;4.1037,-.1509,1.3768;.8558,2.2438,-1.7362;.7984,3.115,-2.4056;1.0796,1.3605,-2.3538;-.1355,2.098,-1.2816;.3396,2.2707,1.7693;-.2969,2.7328,.9954;-.3286,1.8888,2.5542;.9397,3.0873,2.2191;3.5554,.5623,-1.0086; 0.4773431 0.4079628 0.2661216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0031,-1.2239,-.1134;-.5679,-1.0057,-.5051;-.5011,-.6258,-1.5311;.402,-2.1361,-.2982;-2.4292,-2.0049,.6979;.2934,-3.0671,.4572;1.4915,-1.9233,-1.0439;-2.7772,-.3397,-.7523;2.5687,-2.838,-.8862;2.2584,-3.8558,-1.161;3.3624,-2.4936,-1.557;2.9283,-2.8404,.1524;-4.1563,-.3259,-.4057;-4.6224,-1.2966,-.6242;-4.2864,-.0977,.6617;-4.6168,.4579,-1.0158;1.2013,2.1359,.4574;2.3435,1.4785,-.1696;2.008,.684,-.8651;.5151,3.1068,-.3798;-.1232,3.7327,.2608;1.2788,3.7798,-.8015;.4647,1.407,1.3816;1.0615,.7409,2.0098;-.2055,-.1721,.1485;3.3421,.8807,.8112;2.9382,.0028,1.3357;4.2366,.5487,.2646;3.6511,1.6243,1.5613;-.3194,2.508,-1.5117;-.7808,3.3102,-2.1066;.3015,1.9025,-2.1896;-1.124,1.8657,-1.1238;-.8045,1.9447,1.9592;-1.5843,2.1148,1.1972;-1.2096,1.2231,2.6828;-.6686,2.905,2.4968;2.8537,2.2386,-.7812; 0.000000 1.503597 0.000000 2.150261 1.096087 0.000000 2.578837 1.503708 2.148558 0.000000 1.204068 2.431106 3.253951 3.004195 0.000000 2.999430 2.432497 3.247178 1.203823 2.932387 0.000000 3.683373 2.318071 2.427197 1.337328 4.291033 2.235390 0.000000 1.337643 2.320688 2.422605 3.679682 2.235429 4.281342 4.562308 0.000000 4.909541 3.652492 3.838366 2.352267 5.308749 2.652201 1.421909 5.902349 0.000000 5.117070 4.067059 4.264294 2.673603 5.371717 2.664950 2.082373 6.155229 1.098910 0.000000 5.699532 4.332157 4.291344 3.236781 6.234336 3.715506 2.022066 6.556011 1.094840 1.797582 0.000000 5.196320 4.002676 4.415729 2.661077 5.449639 2.662119 2.082371 6.294753 1.099105 1.790215 1.797479 0.000000 2.351210 3.653585 3.836312 4.905705 2.649448 5.297000 5.903980 1.422100 7.194928 7.360626 7.909203 7.538237 0.000000 2.669642 4.066663 4.272921 5.104402 2.656948 5.335601 6.160267 2.082559 7.359073 7.360878 8.127728 7.745873 1.098776 0.000000 2.661295 4.001628 4.406332 5.201615 2.662245 5.461968 6.294913 2.082221 7.543017 7.763971 8.316664 7.735157 1.099174 1.789875 0.000000 3.236442 4.335549 4.287148 5.694905 3.713173 6.221367 6.556153 2.022367 7.906427 8.117732 8.524825 8.316967 1.094849 1.797686 1.797742 0.000000 4.677782 3.731732 3.805100 4.411265 5.512208 5.281538 4.337591 4.839387 5.330530 6.295741 5.491809 5.276197 5.958927 6.845943 5.928340 6.231920 0.000000 5.118488 3.841905 3.791245 4.105062 5.972082 5.025753 3.614241 5.465034 4.381448 5.426342 4.329090 4.370186 6.749739 7.512104 6.865187 7.085508 1.459357 0.000000 4.504866 3.101598 2.907662 3.294478 5.418696 4.331154 2.663968 4.894726 3.566452 4.556307 3.522822 3.781988 6.263342 6.924083 6.523906 6.630421 2.123107 1.107987 0.000000 5.016682 4.254568 4.036148 5.244738 5.996665 6.234290 5.166856 4.780786 6.309898 7.219906 6.391985 6.440150 5.797068 6.770796 5.865819 5.810193 1.454118 2.457341 2.886910 0.000000 5.314293 4.820461 4.727599 5.918679 6.199096 6.815338 6.024930 4.965284 7.192796 8.079511 7.363458 7.247646 5.760398 6.805876 5.671412 5.705017 2.083945 3.369127 3.886404 1.099771 0.000000 6.023329 5.137966 4.807205 6.001597 7.032755 7.030944 5.712172 5.781239 6.742865 7.706518 6.653363 6.888886 6.822979 7.786197 6.938774 6.770480 2.071972 2.613154 3.181116 1.101760 1.759576 0.000000 3.904656 3.232173 3.680840 3.921596 4.525834 4.571746 4.245934 4.256050 5.252597 6.113820 5.678610 5.061623 5.248876 6.100081 5.035395 5.698297 1.388523 2.437416 2.819939 2.448344 2.647784 3.325425 0.000000 4.214240 3.468485 4.104566 3.746879 4.630930 4.183449 4.075301 4.850980 4.844347 5.711092 5.336568 4.445297 5.847864 6.587526 5.578543 6.440327 2.091776 2.633895 3.027282 3.406789 3.662412 4.145491 1.092904 0.000000 2.099072 1.119558 1.764692 2.103743 2.933603 2.953812 2.714462 2.730006 3.984199 4.621150 4.585635 4.115843 3.992429 4.622815 4.113698 4.605702 2.720506 3.053377 2.580664 3.398464 3.907279 4.326966 2.112634 2.429691 0.000000 5.818513 4.536442 4.746139 4.356175 6.453519 5.000482 3.837755 6.432673 4.160347 5.243896 4.122481 3.801537 7.691722 8.380581 7.692427 8.176908 2.506722 1.522008 2.151414 3.790249 4.521628 3.906729 2.980220 2.580229 3.759401 0.000000 5.293451 4.086344 4.521275 3.698233 5.766013 4.146175 3.385994 6.094439 3.625435 4.645900 3.844450 3.079599 7.312452 7.917813 7.256636 7.925608 2.887577 2.190238 2.484504 4.295232 4.943633 4.646111 2.844629 2.126359 3.364938 1.099507 0.000000 6.497585 5.108023 5.200910 4.714815 7.151382 5.353504 3.918983 7.142565 3.946716 5.034430 3.652158 3.634605 8.464923 9.092685 8.556684 8.946028 3.430627 2.153337 2.502243 4.561643 5.398655 4.508295 4.026346 3.628271 4.501706 1.099602 1.769504 0.000000 6.548763 5.383953 5.645036 5.306168 7.133499 5.873869 4.902706 7.108606 5.203370 6.275565 5.173502 4.737226 8.284151 9.042028 8.171762 8.738462 2.735271 2.174169 3.077601 3.974914 4.514589 3.982005 3.198803 2.772645 4.482903 1.100536 1.785634 1.783657 0.000000 4.326292 3.663456 3.139108 4.853874 5.449738 5.944166 4.809843 3.837482 6.108363 6.874986 6.210753 6.474673 4.896509 5.811912 5.220154 4.787157 2.515591 3.154703 3.026838 1.528456 2.163353 2.162418 3.193433 4.174963 3.154666 4.631473 4.999529 5.267927 5.097934 0.000000 5.101465 4.608405 3.987729 5.859308 6.231600 6.956785 5.803705 4.375056 7.107028 7.841104 7.152127 7.529303 5.244827 6.178852 5.618370 4.903136 3.446990 4.107143 4.026901 2.168531 2.493038 2.483090 4.164234 5.190378 4.188422 5.604879 6.051384 6.198631 5.994785 1.100190 0.000000 4.404088 3.471446 2.733150 4.460653 5.573353 5.630459 4.167201 4.070784 5.414007 6.168076 5.393957 5.905885 5.293406 6.076985 5.760142 5.258803 2.805404 2.903425 2.480120 2.184310 3.087745 2.530995 3.609048 4.422854 3.166617 4.392481 4.794603 4.831201 5.036481 1.100751 1.777671 0.000000 3.367311 2.989438 2.600276 4.361655 4.472474 5.370310 4.604764 2.781035 5.984760 6.646587 6.270490 6.340072 3.809592 4.742142 4.128301 3.767379 2.824928 3.617220 3.357519 2.186496 2.530717 3.088898 3.001870 3.982559 2.571913 4.965962 5.101059 5.691963 5.483581 1.100241 1.780600 1.780326 0.000000 3.971410 3.851472 4.345335 4.817083 4.453047 5.345935 5.408499 4.057339 6.507652 7.263804 7.030354 6.332074 4.688551 5.635245 4.240081 5.059188 2.513080 3.828734 4.180506 2.926281 2.558523 3.915260 1.494586 2.221148 2.849294 4.432228 4.262352 5.498509 4.484768 3.549655 4.289063 4.293920 3.100521 0.000000 3.611035 3.697077 4.015930 4.924566 4.234939 5.561016 5.548817 3.353732 6.791059 7.481662 7.300213 6.782977 3.891114 4.917776 3.533105 4.103497 2.882290 4.207224 4.382356 2.806884 2.372645 3.868354 2.175691 3.090019 2.868937 5.093317 4.993293 6.099650 5.270919 3.015382 3.604061 3.882194 2.379194 1.103555 0.000000 3.799483 3.942370 4.655916 4.771546 3.980844 5.061383 5.575311 4.086517 6.595914 7.252372 7.259021 6.327449 4.541042 5.378864 3.911028 5.086744 3.405633 4.563542 4.819902 3.987829 3.653063 4.986887 2.128474 2.417251 3.062305 4.933378 4.528577 5.996981 5.004462 4.476323 5.241982 5.146395 3.861393 1.099260 1.772804 0.000000 5.063701 4.930994 5.358916 5.862592 5.517448 6.383583 6.365083 5.052731 7.409887 8.225216 7.862988 7.172323 5.570138 6.559412 5.046973 5.823678 2.871788 4.268097 4.837249 3.117128 2.445863 3.928851 2.184475 2.813045 3.898357 4.798375 4.772781 5.881782 4.601548 4.043170 4.622487 4.889549 3.794173 1.108847 1.775378 1.776525 0.000000 6.001912 4.723236 4.474532 5.038066 6.935733 6.019879 4.387014 6.193116 5.085722 6.135162 4.822272 5.164615 7.473784 8.271282 7.649893 7.683420 2.067622 1.100979 1.771724 2.526636 3.489969 2.203603 3.328148 3.639390 4.004303 2.149033 3.080140 2.421139 2.549679 3.267202 4.014301 2.934261 4.009837 4.580306 4.860609 5.435198 4.857546 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3192,-.056,.0495;-.9837,-.6061,-.3684;-.7975,-.4037,-1.4295;-.677,-2.0422,-.0448;-3.0258,-.4498,.9414;-1.1829,-2.7267,.8065;.3349,-2.4601,-.8128;-2.5991,1.0311,-.6779;.8374,-3.7663,-.5617;.0561,-4.5218,-.7247;1.6597,-3.9182,-1.2684;1.2074,-3.8492,.4699;-3.7753,1.7506,-.3299;-4.6663,1.1174,-.4414;-3.7183,2.1101,.7072;-3.8292,2.5997,-1.019;2.1415,1.3388,.2453;2.7823,.1518,-.3115;2.0644,-.4365,-.9166;1.9694,2.4399,-.6888;1.7533,3.354,-.1169;2.9393,2.6104,-1.1829;1.1959,1.1528,1.2449;1.4268,.3406,1.9389;-.2256,-.001,.1907;3.4163,-.7657,.7242;2.666,-1.2807,1.3413;4.0041,-1.5419,.2133;4.0894,-.2035,1.3892;.8875,2.2257,-1.747;.8427,3.0927,-2.4229;1.0963,1.3344,-2.3582;-.1051,2.0988,-1.2896;.3834,2.2938,1.766;-.256,2.7534,.9928;-.2808,1.9332,2.5642;.9992,3.109,2.1969;3.5631,.5046,-1.003; 0.4773710 0.4067822 0.2654656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0078,-1.2368,-.1309;-.5688,-1.0077,-.4998;-.491,-.6172,-1.5212;.4035,-2.1354,-.2942;-2.4449,-2.0465,.6452;.2858,-3.0803,.442;1.5041,-1.9055,-1.0184;-2.7736,-.3324,-.7512;2.5832,-2.817,-.8575;2.2827,-3.8322,-1.1518;3.3855,-2.4586,-1.5107;2.9265,-2.8326,.1865;-4.1579,-.3327,-.4264;-4.6181,-1.2966,-.6842;-4.3058,-.1401,.6456;-4.6106,.4699,-1.0177;1.2022,2.1312,.4503;2.3339,1.4654,-.1847;1.9875,.6763,-.8812;.5171,3.106,-.3822;-.1048,3.7439,.2624;1.283,3.767,-.8188;.4735,1.4195,1.3934;1.0706,.7493,2.0164;-.2169,-.1757,.1624;3.3336,.8535,.7862;2.9261,-.0243,1.3079;4.221,.5173,.2308;3.6547,1.5895,1.5389;-.3408,2.5105,-1.499;-.8041,3.3137,-2.0911;.2641,1.8955,-2.1828;-1.1451,1.8778,-1.0947;-.7838,1.9718,1.9826;-1.574,2.1377,1.2302;-1.1826,1.2615,2.7207;-.635,2.9376,2.507;2.8478,2.2228,-.7967; 0.000000 1.503184 0.000000 2.148892 1.096270 0.000000 2.578517 1.503120 2.147285 0.000000 1.203701 2.431060 3.248692 3.000634 0.000000 2.997949 2.431730 3.244234 1.203649 2.926938 0.000000 3.683522 2.317678 2.427546 1.337378 4.287405 2.235461 0.000000 1.337621 2.319627 2.425771 3.681577 2.235212 4.281980 4.565614 0.000000 4.909431 3.651913 3.838048 2.352211 5.304097 2.652542 1.421720 5.905949 0.000000 5.117356 4.066228 4.262264 2.673227 5.363623 2.663300 2.082441 6.162487 1.098865 0.000000 5.699483 4.331606 4.291608 3.236705 6.229817 3.715826 2.021842 6.559865 1.094881 1.797698 0.000000 5.195669 4.002268 4.416295 2.661312 5.447970 2.664569 2.081939 6.294585 1.099095 1.790161 1.797461 0.000000 2.351119 3.652844 3.837444 4.906553 2.649535 5.296316 5.906161 1.421910 7.197272 7.365830 7.911890 7.537549 0.000000 2.668959 4.063854 4.265606 5.106144 2.655683 5.338446 6.161494 2.082402 7.362115 7.366821 8.129614 7.748485 1.098816 0.000000 2.662060 4.003793 4.413109 5.200234 2.664104 5.456175 6.296071 2.082233 7.542140 7.763484 8.317502 7.730913 1.099165 1.789832 0.000000 3.236323 4.334520 4.290267 5.696721 3.713196 6.221751 6.559875 2.022179 7.910774 8.126782 8.529720 8.316531 1.094841 1.797706 1.797673 0.000000 4.688921 3.727147 3.782497 4.404095 5.549101 5.291497 4.306121 4.829108 5.301163 6.268702 5.447760 5.261338 5.964119 6.849345 5.961167 6.221276 0.000000 5.114232 3.826306 3.755431 4.087036 5.988197 5.025011 3.570171 5.444224 4.342102 5.385404 4.273367 4.354446 6.740565 7.497237 6.881317 7.064781 1.458466 0.000000 4.492839 3.084742 2.868033 3.280139 5.421195 4.331168 2.630239 4.868516 3.543879 4.526333 3.489767 3.786032 6.244277 6.896756 6.527102 6.602731 2.122724 1.108008 0.000000 5.029773 4.256187 4.021854 5.243353 6.031337 6.245273 5.147166 4.773626 6.290994 7.200589 6.361230 6.433890 5.803662 6.770872 5.903738 5.800566 1.453505 2.455865 2.883403 0.000000 5.346364 4.834601 4.727460 5.927390 6.257055 6.837734 6.011967 4.976530 7.178078 8.068303 7.334587 7.241826 5.789697 6.831731 5.734151 5.714902 2.084306 3.367278 3.885229 1.099645 0.000000 6.028335 5.131091 4.781333 5.990567 7.059507 7.033480 5.680271 5.767615 6.711297 7.671950 6.607359 6.875024 6.823830 7.776953 6.974533 6.756096 2.071919 2.608448 3.170550 1.101823 1.759348 0.000000 3.941659 3.249866 3.684159 3.935729 4.592375 4.603113 4.234832 4.267593 5.240719 6.109951 5.652641 5.055058 5.275627 6.133398 5.082683 5.706470 1.388146 2.439918 2.831564 2.449280 2.648841 3.325591 0.000000 4.246463 3.479339 4.101289 3.755696 4.696295 4.214318 4.055305 4.858792 4.823474 5.700605 5.299954 4.429749 5.871600 6.621233 5.619255 6.446736 2.092802 2.636940 3.040055 3.407929 3.664121 4.146088 1.092637 0.000000 2.102289 1.120058 1.761957 2.105673 2.949084 2.961076 2.710726 2.719589 3.982117 4.620114 4.581225 4.115889 3.987896 4.619982 4.117556 4.595037 2.723680 3.052843 2.583413 3.406556 3.922421 4.330914 2.129923 2.439392 0.000000 5.808738 4.510675 4.702613 4.322768 6.466887 4.988253 3.770377 6.408425 4.091234 5.178492 4.031001 3.756715 7.681160 8.367484 7.705013 8.155455 2.507542 1.521940 2.150247 3.790917 4.522230 3.907567 2.978021 2.577830 3.748882 0.000000 5.280519 4.055698 4.475682 3.658792 5.777166 4.130381 3.312462 6.068060 3.550497 4.578687 3.752525 3.023915 7.299732 7.905835 7.263074 7.902807 2.890188 2.190318 2.482704 4.296291 4.947539 4.647180 2.847217 2.131460 3.348617 1.099451 0.000000 6.481180 5.079438 5.153551 4.678166 7.153893 5.335990 3.848577 7.114104 3.870978 4.958495 3.547796 3.591532 8.447501 9.069560 8.562132 8.919517 3.430090 2.152321 2.500043 4.560207 5.396652 4.504879 4.025994 3.628628 4.492130 1.099564 1.769231 0.000000 6.545308 5.360919 5.605404 5.273089 7.157127 5.861745 4.835245 7.089561 5.129183 6.206233 5.075394 4.681248 8.282203 9.039465 8.195104 8.723857 2.737360 2.174994 3.077366 3.979305 4.517145 3.990627 3.189048 2.758941 4.472131 1.100566 1.785677 1.783621 0.000000 4.323544 3.664397 3.131319 4.856943 5.458087 5.951270 4.809913 3.815709 6.110956 6.872683 6.211035 6.485717 4.878978 5.783869 5.229349 4.756768 2.514888 3.158139 3.027669 1.529014 2.163215 2.162925 3.196778 4.177594 3.160858 4.633448 4.997637 5.270188 5.103070 0.000000 5.098920 4.611086 3.984302 5.863464 6.237905 6.963384 5.806749 4.355292 7.112072 7.840644 7.156030 7.541987 5.226457 6.146663 5.628542 4.871278 3.447059 4.110678 4.026475 2.169992 2.492552 2.485951 4.166762 5.192538 4.195098 5.608156 6.050569 6.201786 6.002529 1.100162 0.000000 4.379876 3.457517 2.705769 4.453576 5.556552 5.625746 4.164212 4.029953 5.416866 6.159933 5.399316 5.920850 5.253943 6.022553 5.746952 5.210801 2.805164 2.908902 2.480058 2.184366 3.087340 2.530089 3.613808 4.426950 3.165582 4.395744 4.791322 4.835475 5.043913 1.100785 1.777875 0.000000 3.372579 3.002015 2.614303 4.375485 4.485189 5.384450 4.619206 2.766794 5.999814 6.660169 6.285151 6.356644 3.796084 4.723085 4.134114 3.741417 2.821534 3.619591 3.361841 2.186068 2.531015 3.088771 3.003417 3.982705 2.580430 4.964391 5.095553 5.692297 5.482417 1.100253 1.780705 1.780454 0.000000 4.032454 3.884083 4.366386 4.843848 4.549137 5.389047 5.410521 4.091764 6.506618 7.274280 7.015309 6.330464 4.743294 5.700578 4.318830 5.089435 2.513523 3.830615 4.190402 2.927672 2.561324 3.916879 1.494392 2.221399 2.871664 4.431090 4.266477 5.498375 4.477013 3.550798 4.289072 4.295900 3.099881 0.000000 3.664505 3.727889 4.041365 4.949160 4.313750 5.595410 5.556827 3.386235 6.796371 7.495931 7.296241 6.785877 3.940049 4.972561 3.604582 4.129880 2.883721 4.210177 4.390638 2.812518 2.382198 3.874921 2.176004 3.088689 2.886868 5.092200 4.993105 6.099695 5.266452 3.017996 3.606470 3.884066 2.378388 1.103670 0.000000 3.880035 3.987229 4.690612 4.810888 4.104161 5.118646 5.588295 4.138394 6.604513 7.276759 7.253372 6.329999 4.615041 5.471797 4.003145 5.133626 3.405686 4.566023 4.833780 3.989925 3.656111 4.988432 2.128293 2.415654 3.089239 4.929951 4.531061 5.995999 4.990399 4.480491 5.244846 5.151663 3.865076 1.099261 1.772759 0.000000 5.125390 4.960951 5.374392 5.887368 5.619925 6.428697 6.360806 5.087527 7.402238 8.229899 7.837448 7.166913 5.631261 6.631603 5.139276 5.858269 2.873333 4.269328 4.844662 3.115075 2.443282 3.927783 2.184928 2.817574 3.919824 4.801462 4.784567 5.883843 4.599624 4.039499 4.616579 4.887668 3.788932 1.109035 1.775358 1.776191 0.000000 5.999094 4.711331 4.442684 5.022016 6.951115 6.018399 4.347062 6.175025 5.047122 6.091683 4.765936 5.150675 7.466416 8.254590 7.670542 7.664784 2.066695 1.101082 1.771643 2.526606 3.486121 2.198561 3.328489 3.639151 4.008055 2.148625 3.079766 2.418719 2.550942 3.277654 4.025095 2.950211 4.018769 4.579969 4.864956 5.435115 4.853420 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3294,-.0565,.0444;-.9874,-.6007,-.3585;-.7895,-.3921,-1.4164;-.6814,-2.0378,-.0414;-3.0596,-.4725,.9061;-1.2024,-2.7319,.7926;.3454,-2.446,-.7948;-2.5898,1.0486,-.6629;.8474,-3.7527,-.5461;.0715,-4.5093,-.7277;1.6818,-3.8963,-1.2404;1.2008,-3.8424,.4907;-3.7748,1.7599,-.3288;-4.6624,1.1297,-.4783;-3.7452,2.095,.7177;-3.811,2.625,-.9988;2.1467,1.3269,.2362;2.7672,.1361,-.333;2.038,-.4379,-.9384;1.9782,2.4342,-.6902;1.788,3.3503,-.1125;2.942,2.5897,-1.2011;1.2206,1.1543,1.2558;1.4491,.3354,1.9421;-.2344,.0047,.208;3.3953,-.7998,.6896;2.6422,-1.3121,1.3054;3.9695,-1.5779,.1662;4.08,-.2543,1.3566;.8736,2.2425,-1.73;.8285,3.1133,-2.4008;1.0579,1.351,-2.349;-.1116,2.1276,-1.2539;.4324,2.3048,1.7928;-.2187,2.7711,1.0333;-.2181,1.9526,2.6058;1.066,3.114,2.2097;3.5485,.4837,-1.0267; 0.4780126 0.4066000 0.2649713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0125,-1.2465,-.159;-.5672,-1.0056,-.4914;-.4694,-.6048,-1.5073;.4082,-2.1274,-.2743;-2.4662,-2.0888,.5711;.2808,-3.0796,.4507;1.5212,-1.8857,-.9752;-2.7654,-.3198,-.7619;2.6036,-2.7898,-.7971;2.3177,-3.8057,-1.1031;3.4166,-2.421,-1.431;2.9249,-2.8084,.2539;-4.1572,-.3355,-.4725;-4.6079,-1.2898,-.7785;-4.3329,-.1845,.602;-4.5973,.4881,-1.044;1.2019,2.1242,.4395;2.3155,1.4514,-.2179;1.9501,.6761,-.9201;.5089,3.1052,-.3779;-.0942,3.749,.2786;1.2712,3.7592,-.8308;.4909,1.4261,1.4052;1.0946,.749,2.014;-.2312,-.173,.1815;3.3184,.8103,.7303;2.9049,-.0703,1.2426;4.1928,.4703,.1569;3.6609,1.5285,1.4906;-.377,2.5162,-1.477;-.8523,3.3222,-2.0556;.2107,1.9022,-2.1767;-1.1726,1.8833,-1.0561;-.745,1.9942,2.0236;-1.5517,2.1681,1.2907;-1.1337,1.2903,2.7732;-.5725,2.9593,2.5424;2.8328,2.2093,-.8264; 0.000000 1.502436 0.000000 2.147367 1.096575 0.000000 2.578526 1.502244 2.146766 0.000000 1.203480 2.430672 3.241872 2.996351 0.000000 2.998524 2.430611 3.243652 1.203575 2.922689 0.000000 3.682673 2.317403 2.426199 1.337362 4.281568 2.235408 0.000000 1.337564 2.318466 2.430750 3.684588 2.235149 4.285548 4.568641 0.000000 4.908929 3.651173 3.836937 2.352061 5.297768 2.652606 1.421499 5.910011 0.000000 5.117754 4.066618 4.263458 2.673952 5.351283 2.662764 2.082526 6.172971 1.098830 0.000000 5.698502 4.330982 4.290152 3.236515 6.223046 3.715879 2.021588 6.563518 1.094915 1.797867 0.000000 5.194984 4.000034 4.413479 2.660222 5.448130 2.665225 2.081418 6.293157 1.099121 1.790146 1.797465 0.000000 2.351150 3.652028 3.839753 4.908409 2.650036 5.298876 5.907665 1.421714 7.199845 7.373216 7.913973 7.536498 0.000000 2.668669 4.060827 4.257717 5.110449 2.654613 5.349194 6.161181 2.082385 7.365918 7.375589 8.130095 7.753397 1.098853 0.000000 2.662917 4.006208 4.421836 5.198078 2.666834 5.448907 6.297004 2.082190 7.540560 7.762129 8.318045 7.725356 1.099159 1.789773 0.000000 3.236210 4.333326 4.295186 5.699752 3.713575 6.225594 6.563205 2.021915 7.915707 8.139843 8.534343 8.314690 1.094832 1.797683 1.797640 0.000000 4.696046 3.713823 3.745763 4.383542 5.587678 5.284704 4.264169 4.812039 5.257494 6.228012 5.391028 5.228147 5.966784 6.847894 5.999207 6.205488 0.000000 5.100360 3.797591 3.693992 4.055640 6.001655 5.011618 3.512915 5.408113 4.290187 5.331031 4.204720 4.328895 6.719642 7.467388 6.895565 7.028239 1.457720 0.000000 4.469688 3.057628 2.799863 3.264054 5.419612 4.332534 2.598097 4.822057 3.529133 4.500574 3.464708 3.803984 6.206686 6.847807 6.521731 6.551211 2.122558 1.107956 0.000000 5.034171 4.250845 3.999521 5.234503 6.060490 6.244168 5.127430 4.753793 6.270069 7.180331 6.332657 6.419185 5.798299 6.757115 5.935069 5.776306 1.452818 2.454438 2.875948 0.000000 5.369092 4.839787 4.720779 5.923686 6.308140 6.841084 5.994359 4.977219 7.154828 8.049849 7.301957 7.219099 5.809973 6.846982 5.791670 5.714899 2.084699 3.366375 3.880562 1.099693 0.000000 6.024274 5.118503 4.746752 5.975471 7.080493 7.027970 5.652334 5.739071 6.683251 7.641784 6.569517 6.858902 6.809069 7.749838 7.000833 6.721952 2.071662 2.606211 3.158208 1.101820 1.759329 0.000000 3.982069 3.260380 3.678251 3.931258 4.668489 4.610479 4.206712 4.283397 5.204561 6.082793 5.604004 5.018043 5.313567 6.175996 5.148574 5.724301 1.387644 2.442209 2.845857 2.449321 2.647229 3.324499 0.000000 4.284648 3.480989 4.083925 3.739115 4.776425 4.214758 4.007406 4.873074 4.764684 5.653067 5.225834 4.370679 5.911022 6.668853 5.685281 6.466559 2.093285 2.639210 3.057161 3.408208 3.664077 4.145577 1.092500 0.000000 2.107478 1.122033 1.759379 2.106169 2.969378 2.963548 2.709694 2.708038 3.980117 4.619882 4.578265 4.112323 3.983430 4.617860 4.123178 4.582733 2.719883 3.046935 2.587028 3.406955 3.925668 4.329525 2.139174 2.442494 0.000000 5.782723 4.459606 4.621281 4.255397 6.472369 4.943298 3.661568 6.365169 3.975442 5.066520 3.888764 3.671044 7.657944 8.337463 7.716720 8.118441 2.508047 1.521779 2.148009 3.793079 4.526160 3.914582 2.971456 2.568478 3.723923 0.000000 5.246870 3.992204 4.385636 3.573052 5.777082 4.070543 3.182676 6.019343 3.412745 4.449761 3.596725 2.911228 7.272278 7.874996 7.267014 7.862780 2.891526 2.189949 2.479139 4.295369 4.950902 4.651125 2.844860 2.131585 3.312380 1.099450 0.000000 6.446183 5.025596 5.065686 4.610545 7.145822 5.290690 3.737620 7.062885 3.750115 4.836017 3.388761 3.516599 8.412393 9.023625 8.562363 8.871736 3.429406 2.151142 2.496424 4.560667 5.398505 4.508714 4.021967 3.622925 4.470607 1.099542 1.769034 0.000000 6.527653 5.312971 5.531533 5.202021 7.174427 5.808737 4.723970 7.055989 4.999911 6.081540 4.918833 4.569464 8.273562 9.025854 8.223439 8.700815 2.739763 2.176051 3.076534 3.989004 4.527786 4.009437 3.172849 2.732732 4.444961 1.100598 1.785816 1.783704 0.000000 4.309285 3.662083 3.122434 4.860583 5.455781 5.954936 4.819948 3.775991 6.123707 6.882379 6.226537 6.499972 4.840572 5.733575 5.221552 4.702211 2.513966 3.157357 3.018512 1.529705 2.163835 2.163239 3.201431 4.180457 3.162912 4.630160 4.985733 5.266787 5.107601 0.000000 5.081004 4.610677 3.983504 5.870203 6.227654 6.967655 5.824379 4.312498 7.133278 7.858936 7.183197 7.562069 5.177642 6.083304 5.610189 4.804194 3.446823 4.112408 4.018004 2.171329 2.491013 2.490056 4.168540 5.193610 4.196102 5.609384 6.041831 6.203365 6.013475 1.100127 0.000000 4.350632 3.449764 2.682397 4.460387 5.535717 5.632573 4.184418 3.974364 5.444641 6.178341 5.433618 5.955169 5.195209 5.946650 5.720054 5.137978 2.806476 2.910357 2.471381 2.184407 3.087388 2.526789 3.624255 4.435429 3.172220 4.393213 4.779230 4.832531 5.049031 1.100826 1.777918 0.000000 3.362467 3.005242 2.624638 4.381262 4.483205 5.386390 4.633472 2.734412 6.013736 6.674524 6.303098 6.365349 3.764541 4.684786 4.124597 3.697958 2.816620 3.613303 3.350681 2.186422 2.534791 3.089033 3.005735 3.981521 2.578100 4.950913 5.072179 5.679428 5.474916 1.100295 1.781018 1.780320 0.000000 4.107644 3.918629 4.392965 4.857703 4.662965 5.410124 5.402081 4.146710 6.485039 7.265990 6.981961 6.297968 4.827151 5.793015 4.431762 5.149602 2.513326 3.832182 4.203118 2.928145 2.558982 3.915149 1.494154 2.221395 2.890335 4.425532 4.265428 5.494436 4.462403 3.558475 4.291315 4.308632 3.111254 0.000000 3.738184 3.770649 4.085283 4.974085 4.413142 5.621584 5.568764 3.446125 6.797531 7.509254 7.290579 6.773505 4.020694 5.057651 3.707302 4.189125 2.882520 4.212456 4.401851 2.812224 2.376565 3.873170 2.176195 3.088666 2.907751 5.086792 4.987413 6.096526 5.255516 3.026827 3.608199 3.898666 2.394255 1.103707 0.000000 3.975645 4.031066 4.728160 4.831650 4.247738 5.146903 5.584455 4.213247 6.584907 7.273667 7.221810 6.294257 4.724370 5.598426 4.138131 5.216408 3.405358 4.568284 4.850475 3.990162 3.653658 4.986787 2.128122 2.415448 3.110051 4.921849 4.528144 5.990714 4.968888 4.487765 5.246456 5.165552 3.875149 1.099261 1.772871 0.000000 5.201971 4.992440 5.395676 5.896578 5.740735 6.447616 6.342827 5.145793 7.368275 8.210208 7.787741 7.122844 5.726768 6.735627 5.271562 5.930235 2.875362 4.270026 4.854351 3.117454 2.444804 3.926463 2.185066 2.818476 3.937205 4.800061 4.791665 5.881627 4.590736 4.048482 4.620723 4.898972 3.803523 1.109227 1.775233 1.775951 0.000000 5.988810 4.691352 4.391714 4.999070 6.964694 6.009700 4.302565 6.143301 5.004456 6.043361 4.706035 5.133529 7.447301 8.222596 7.688823 7.629937 2.066335 1.101136 1.771646 2.530638 3.487016 2.200163 3.328447 3.636262 4.009988 2.148596 3.079406 2.416810 2.553037 3.289467 4.040946 2.965307 4.025237 4.579301 4.869101 5.434620 4.848415 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3385,-.0846,.0337;-.981,-.6037,-.347;-.7688,-.3851,-1.4004;-.6543,-2.036,-.0329;-3.093,-.538,.8545;-1.1768,-2.7439,.7884;.3891,-2.4232,-.7743;-2.5897,1.0385,-.648;.9116,-3.7211,-.5231;.1526,-4.4915,-.7179;1.7583,-3.8465,-1.2059;1.252,-3.8076,.5183;-3.795,1.7241,-.3341;-4.6683,1.0874,-.5324;-3.8057,2.0284,.722;-3.8203,2.6081,-.9795;2.1329,1.3375,.2256;2.7394,.1576,-.3785;2.0009,-.397,-.9907;1.9461,2.4611,-.6761;1.7718,3.3679,-.0789;2.8977,2.6234,-1.2072;1.2383,1.1537,1.2704;1.4797,.3208,1.9349;-.2425,.0127,.2306;3.3692,-.8101,.6128;2.6173,-1.3341,1.2202;3.9323,-1.5774,.0622;4.064,-.2893,1.2891;.8164,2.2891,-1.6931;.7514,3.1743,-2.343;.9889,1.4123,-2.336;-.1561,2.1588,-1.1953;.472,2.2986,1.8487;-.1972,2.782,1.1161;-.1577,1.9357,2.6734;1.1213,3.0972,2.2622;3.5167,.5166,-1.0708; 0.4793208 0.4077068 0.2651384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.012,-1.2489,-.1686;-.5644,-1.0054,-.4865;-.4583,-.6012,-1.5004;.4103,-2.1264,-.265;-2.4724,-2.1028,.5433;.2794,-3.0787,.4591;1.5258,-1.886,-.9624;-2.7589,-.3136,-.7654;2.6081,-2.7887,-.7778;2.3245,-3.8055,-1.0828;3.4235,-2.4204,-1.4089;2.9247,-2.8047,.2747;-4.1537,-.3337,-.4909;-4.601,-1.2836,-.815;-4.3405,-.1978,.5837;-4.5879,.4979,-1.0553;1.2004,2.1232,.4361;2.309,1.4503,-.2293;1.9387,.6798,-.9339;.5033,3.1053,-.3762;-.0937,3.7505,.2845;1.2635,3.7578,-.8349;.4966,1.4278,1.4092;1.1041,.7499,2.0132;-.2337,-.1727,.1907;3.314,.8007,.7108;2.9001,-.0817,1.2195;4.1846,.4615,.1312;3.6625,1.513,1.474;-.3922,2.5181,-1.4691;-.8721,3.3249,-2.0427;.1896,1.905,-2.1744;-1.1844,1.8848,-1.0424;-.7317,1.9997,2.039;-1.5444,2.1772,1.3136;-1.1161,1.2967,2.7915;-.551,2.9639,2.5569;2.8262,2.2099,-.836; 0.000000 1.501975 0.000000 2.146460 1.096603 0.000000 2.578157 1.501945 2.146353 0.000000 1.203293 2.430122 3.238553 2.994015 0.000000 2.998789 2.430032 3.243734 1.203496 2.920971 0.000000 3.681294 2.317516 2.424178 1.337310 4.277819 2.235315 0.000000 1.337462 2.317792 2.432271 3.685184 2.235141 4.286783 4.568359 0.000000 4.907918 3.651040 3.835378 2.352016 5.294118 2.652716 1.421409 5.910279 0.000000 5.116380 4.067211 4.264470 2.674416 5.343588 2.662359 2.082524 6.175376 1.098817 0.000000 5.697008 4.330916 4.287924 3.236434 6.218872 3.715970 2.021494 6.563192 1.094936 1.797978 0.000000 5.195013 3.998881 4.410312 2.659604 5.449228 2.665861 2.081179 6.292134 1.099115 1.790129 1.797467 0.000000 2.351225 3.651576 3.840147 4.908650 2.650626 5.299981 5.906631 1.421652 7.199404 7.373660 7.912737 7.536285 0.000000 2.668687 4.059462 4.254097 5.111362 2.654568 5.353871 6.158068 2.082414 7.364645 7.375240 8.126375 7.754823 1.098860 0.000000 2.663245 4.007097 4.424750 5.197148 2.668424 5.446008 6.297166 2.082083 7.539920 7.759878 8.318144 7.724988 1.099139 1.789744 0.000000 3.236172 4.332638 4.296511 5.700319 3.714066 6.227052 6.562682 2.021822 7.915910 8.142578 8.533743 8.313564 1.094832 1.797683 1.797645 0.000000 4.696388 3.708581 3.731470 4.378837 5.600021 5.282840 4.258562 4.801871 5.251825 6.222540 5.384290 5.223336 5.963353 6.843058 6.009240 6.194364 0.000000 5.095181 3.788575 3.671900 4.049583 6.007011 5.010553 3.504613 5.392885 4.284835 5.324734 4.197194 4.328791 6.709522 7.454242 6.898860 7.011203 1.457560 0.000000 4.462430 3.050446 2.776201 3.264618 5.420587 4.338202 2.598971 4.804437 3.535953 4.504323 3.470111 3.817670 6.191929 6.829050 6.519351 6.530220 2.122597 1.107916 0.000000 5.032740 4.248462 3.990819 5.233646 6.068319 6.244176 5.128575 4.741539 6.271426 7.181595 6.334650 6.419898 5.790208 6.745953 5.940907 5.760138 1.452758 2.453826 2.873061 0.000000 5.373925 4.840906 4.717699 5.923985 6.323490 6.841640 5.995684 4.972199 7.154712 8.050532 7.302010 7.216789 5.810749 6.845896 5.806385 5.707169 2.084720 3.365725 3.878752 1.099705 0.000000 6.019925 5.113707 4.733761 5.972916 7.085401 7.027122 5.651337 5.723718 6.683397 7.641380 6.570043 6.859806 6.797345 7.733543 7.004589 6.701780 2.071553 2.604648 3.152740 1.101833 1.759309 0.000000 3.993415 3.261901 3.673541 3.929693 4.693663 4.610723 4.203012 4.284865 5.198119 6.077759 5.596219 5.009712 5.323367 6.187430 5.169349 5.726302 1.387720 2.443364 2.851213 2.449853 2.647322 3.324561 0.000000 4.297120 3.480432 4.075794 3.734161 4.805206 4.213467 3.997489 4.875914 4.751106 5.641460 5.209735 4.355701 5.923551 6.684424 5.708377 6.471300 2.093441 2.640321 3.063830 3.408598 3.664299 4.145428 1.092469 0.000000 2.109432 1.123104 1.758992 2.106919 2.976850 2.963127 2.713077 2.703868 3.982109 4.622054 4.581067 4.112160 3.982064 4.617238 4.125709 4.578368 2.718069 3.045662 2.590490 3.407310 3.926839 4.329213 2.140035 2.441766 0.000000 5.774118 4.442694 4.591842 4.236889 6.476220 4.931762 3.635376 6.348322 3.949446 5.041194 3.857585 3.652532 7.648320 8.325815 7.720437 8.102492 2.508278 1.521715 2.147374 3.793778 4.527191 3.916334 2.969625 2.565649 3.715373 0.000000 5.236209 3.970710 4.352771 3.547285 5.779831 4.053201 3.147223 6.001516 3.376705 4.415732 3.556974 2.882377 7.262546 7.864479 7.269438 7.847331 2.892066 2.189839 2.478185 4.295121 4.952078 4.651930 2.844546 2.132404 3.299581 1.099441 0.000000 6.435251 5.008570 5.034620 4.593313 7.145690 5.281160 3.711565 7.043899 3.724900 4.810472 3.355034 3.503659 8.399119 9.007002 8.562522 8.852391 3.429193 2.150671 2.495221 4.560617 5.398628 4.509058 4.020968 3.621391 4.463908 1.099517 1.768964 0.000000 6.521201 5.296476 5.504375 5.181290 7.181771 5.793059 4.696309 7.041735 4.968626 6.051003 4.882680 4.541559 8.268203 9.019169 8.232126 8.688858 2.740659 2.176451 3.076373 3.992408 4.531032 4.015585 3.167670 2.723688 4.434928 1.100618 1.785830 1.783718 0.000000 4.301771 3.661932 3.120189 4.864653 5.452495 5.957616 4.830281 3.757021 6.135306 6.893309 6.241179 6.509585 4.820600 5.709153 5.213407 4.675061 2.514387 3.158141 3.016406 1.530004 2.164041 2.163406 3.203628 4.182330 3.165516 4.630000 4.982623 5.266612 5.110017 0.000000 5.072621 4.611677 3.984969 5.875479 6.221626 6.970752 5.837006 4.293103 7.147602 7.872901 7.201581 7.573503 5.153873 6.053950 5.598040 4.772240 3.447301 4.113628 4.015762 2.171821 2.490561 2.491344 4.169882 5.194856 4.198702 5.610362 6.039546 6.204395 6.017656 1.100126 0.000000 4.337895 3.447829 2.674923 4.466142 5.525817 5.637439 4.198348 3.949860 5.461745 6.193492 5.454674 5.971591 5.168172 5.913098 5.705372 5.104587 2.807847 2.912406 2.469632 2.184567 3.087462 2.525922 3.628234 4.439205 3.176437 4.393777 4.776197 4.833112 5.052248 1.100830 1.777825 0.000000 3.356855 3.007703 2.630069 4.385973 4.480450 5.388277 4.644386 2.718260 6.024501 6.685309 6.316795 6.372648 3.747328 4.665129 4.116184 3.675248 2.816056 3.613017 3.349210 2.186673 2.535995 3.089214 3.007507 3.982726 2.580267 4.948152 5.066193 5.677027 5.473816 1.100302 1.781027 1.780323 0.000000 4.131092 3.928952 4.400800 4.861771 4.700854 5.413758 5.404018 4.162409 6.482082 7.265436 6.977927 6.290046 4.853307 5.822074 4.468848 5.167192 2.513452 3.833120 4.208471 2.929274 2.559360 3.915417 1.494123 2.221028 2.895429 4.423714 4.265428 5.493222 4.456989 3.562355 4.293696 4.313939 3.116594 0.000000 3.762125 3.785452 4.101006 4.983325 4.446688 5.628596 5.578188 3.464312 6.802774 7.516933 7.295951 6.772890 4.045821 5.084336 3.740534 4.206447 2.882209 4.214031 4.407462 2.812480 2.374634 3.872815 2.176362 3.088917 2.915655 5.085501 4.986520 6.096165 5.251539 3.031055 3.610294 3.904759 2.401279 1.103702 0.000000 4.005590 4.043423 4.738722 4.836212 4.295436 5.150856 5.585755 4.235998 6.580232 7.271860 7.215827 6.283599 4.760153 5.639978 4.183909 5.243033 3.405454 4.569474 4.857044 3.991000 3.653982 4.986993 2.128071 2.415333 3.114774 4.919426 4.527775 5.989282 4.961548 4.490951 5.248149 5.170594 3.879406 1.099260 1.772864 0.000000 5.225923 5.001773 5.401930 5.898963 5.780823 6.450067 6.341956 5.162818 7.361566 8.206158 7.779188 7.110987 5.756894 6.768525 5.315089 5.951904 2.876155 4.270104 4.858178 3.120119 2.447817 3.927747 2.185014 2.817261 3.941812 4.798528 4.793188 5.879816 4.585982 4.053742 4.624945 4.904609 3.810654 1.109290 1.775263 1.775918 0.000000 5.984749 4.685779 4.374028 4.996595 6.969779 6.011097 4.299302 6.129205 5.003730 6.041378 4.703740 5.137096 7.436928 8.207825 7.692547 7.612367 2.066152 1.101153 1.771640 2.531633 3.486415 2.199541 3.328609 3.635296 4.011736 2.148527 3.079268 2.416110 2.553631 3.294540 4.046815 2.972546 4.029050 4.579113 4.870775 5.434552 4.846254 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3398,-.0836,.0307;-.9798,-.6014,-.341;-.761,-.3811,-1.3927;-.6545,-2.0338,-.0274;-3.1056,-.5464,.8353;-1.1792,-2.7417,.7923;.3881,-2.4225,-.7692;-2.5813,1.0469,-.642;.9102,-3.7202,-.5168;.1511,-4.4907,-.7109;1.7571,-3.8463,-1.1993;1.2504,-3.8057,.5248;-3.7902,1.73,-.3373;-4.6612,1.096,-.5537;-3.8148,2.0235,.7216;-3.8065,2.6206,-.9739;2.1336,1.3335,.2213;2.7318,.1562,-.3957;1.9887,-.3891,-1.0103;1.9436,2.4635,-.6716;1.7785,3.3674,-.0673;2.8912,2.6251,-1.2102;1.2496,1.1476,1.2748;1.494,.3094,1.9315;-.2432,.0151,.241;3.3598,-.8244,.584;2.6071,-1.3507,1.1884;3.9169,-1.5889,.0235;4.0597,-.3145,1.2633;.8041,2.3029,-1.6799;.7354,3.1934,-2.3222;.9683,1.4309,-2.3314;-.1643,2.1711,-1.1744;.4958,2.2925,1.8691;-.1776,2.7857,1.1469;-.128,1.927,2.6972;1.154,3.084,2.2825;3.5088,.5176,-1.0872; 0.4791643 0.4082714 0.2651603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.01,-1.2455,-.1586;-.5645,-1.0027,-.4867;-.4649,-.6003,-1.5018;.411,-2.1239,-.2689;-2.4648,-2.0951,.5621;.2871,-3.0703,.4642;1.5181,-1.892,-.9823;-2.762,-.3154,-.757;2.6017,-2.7941,-.802;2.3136,-3.8134,-1.0944;3.4101,-2.4326,-1.4459;2.9304,-2.8008,.2468;-4.1552,-.3357,-.4742;-4.603,-1.2883,-.7896;-4.3358,-.1933,.6006;-4.594,.4916,-1.0414;1.2002,2.1251,.4396;2.3151,1.4537,-.2174;1.9511,.6811,-.9232;.5065,3.1043,-.3798;-.098,3.7479,.2758;1.2686,3.7588,-.8323;.4888,1.4259,1.4049;1.0934,.7507,2.0149;-.23,-.1697,.1887;3.3151,.8088,.7311;2.9,-.0735,1.239;4.1907,.4706,.1585;3.6562,1.5239,1.4951;-.3778,2.5137,-1.4797;-.8543,3.319,-2.0582;.2116,1.9015,-2.1794;-1.1723,1.8789,-1.0596;-.7442,1.9966,2.027;-1.5507,2.178,1.2958;-1.1354,1.2907,2.7734;-.5662,2.9583,2.5503;2.8343,2.2135,-.822; 0.000000 1.501991 0.000000 2.146613 1.096484 0.000000 2.577860 1.502060 2.146739 0.000000 1.203302 2.429789 3.239346 2.993588 0.000000 2.999113 2.429860 3.245189 1.203502 2.921216 0.000000 3.680246 2.318152 2.422875 1.337296 4.276634 2.235203 0.000000 1.337389 2.318259 2.431613 3.684713 2.235065 4.286942 4.566798 0.000000 4.907182 3.651533 3.834877 2.352120 5.293252 2.652707 1.421477 5.908933 0.000000 5.115089 4.068557 4.267316 2.675044 5.341318 2.662391 2.082637 6.173489 1.098824 0.000000 5.696015 4.331586 4.286706 3.236546 6.217742 3.715963 2.021620 6.561425 1.094933 1.797959 0.000000 5.195345 3.998251 4.407684 2.659226 5.450288 2.665874 2.081203 6.291964 1.099134 1.790130 1.797465 0.000000 2.351380 3.652093 3.839853 4.908173 2.650792 5.300242 5.904771 1.421744 7.197696 7.370519 7.910443 7.536753 0.000000 2.668996 4.059850 4.254969 5.109784 2.655170 5.353572 6.153804 2.082521 7.360382 7.369434 8.120977 7.753340 1.098843 0.000000 2.663187 4.007441 4.423756 5.197650 2.668142 5.446738 6.297549 2.082002 7.540588 7.758418 8.318762 7.728030 1.099127 1.789740 0.000000 3.236297 4.333270 4.295832 5.699822 3.714220 6.227284 6.560698 2.021961 7.914010 8.139494 8.531164 8.313637 1.094833 1.797664 1.797669 0.000000 4.692958 3.708842 3.737512 4.379300 5.590739 5.274996 4.273127 4.804883 5.263502 6.233665 5.404719 5.224499 5.964131 6.843931 6.003981 6.199544 0.000000 5.098566 3.794569 3.687334 4.053022 6.004000 5.004317 3.523314 5.403481 4.297439 5.339625 4.220346 4.323786 6.718060 7.463630 6.900402 7.024237 1.457867 0.000000 4.470656 3.058487 2.795267 3.266192 5.423370 4.332049 2.609967 4.820147 3.537744 4.512418 3.478117 3.801609 6.206615 6.844885 6.527717 6.548888 2.122733 1.107911 0.000000 5.030118 4.245717 3.990776 5.230202 6.062060 6.235801 5.133118 4.745492 6.273708 7.185463 6.342260 6.413915 5.794309 6.750555 5.939929 5.768799 1.453089 2.453915 2.872910 0.000000 5.364572 4.834033 4.711837 5.918945 6.310641 6.831646 6.000254 4.967341 7.158808 8.054020 7.312283 7.215149 5.805161 6.840638 5.796358 5.705520 2.084651 3.365937 3.878307 1.099744 0.000000 6.020488 5.113951 4.738687 5.971545 7.081689 7.020033 5.658325 5.731559 6.687292 7.648541 6.580005 6.852426 6.805221 7.742814 7.005804 6.714796 2.071650 2.605197 3.153781 1.101814 1.759372 0.000000 3.978058 3.253641 3.669325 3.925427 4.672386 4.597976 4.215112 4.274787 5.210022 6.085052 5.616920 5.016852 5.310465 6.173278 5.152201 5.717677 1.388065 2.442984 2.848384 2.449948 2.647792 3.325018 0.000000 4.282566 3.475858 4.076851 3.734252 4.782252 4.201711 4.018410 4.866708 4.772411 5.655790 5.241901 4.371979 5.909696 6.668783 5.689302 6.461830 2.093317 2.640075 3.061549 3.408605 3.664377 4.145673 1.092593 0.000000 2.108623 1.123378 1.760182 2.106906 2.973287 2.959120 2.719070 2.706776 3.985933 4.625253 4.587267 4.112722 3.984234 4.618597 4.126455 4.582018 2.715605 3.045954 2.591800 3.403630 3.920847 4.326883 2.131198 2.435947 0.000000 5.776585 4.451591 4.610810 4.246703 6.470571 4.928212 3.668723 6.356881 3.980062 5.069594 3.905766 3.662283 7.653006 8.331107 7.717368 8.111511 2.508051 1.521709 2.147946 3.793598 4.527114 3.916019 2.970391 2.566613 3.717491 0.000000 5.237816 3.980486 4.371635 3.559836 5.772801 4.050635 3.186002 6.008367 3.414165 4.446966 3.610260 2.902369 7.264926 7.866734 7.264854 7.853593 2.891691 2.189856 2.478898 4.295028 4.951635 4.651732 2.844263 2.131883 3.302889 1.099463 0.000000 6.441601 5.019881 5.057400 4.604306 7.144259 5.279087 3.745118 7.056620 3.755787 4.842096 3.407581 3.506891 8.408579 9.017847 8.563699 8.866281 3.429189 2.150747 2.496054 4.560613 5.398820 4.509226 4.021268 3.621846 4.466929 1.099500 1.769022 0.000000 6.520014 5.303432 5.520574 5.191269 7.171757 5.789638 4.730490 7.046194 5.003439 6.082378 4.935959 4.559452 8.267699 9.019063 8.223220 8.692850 2.739974 2.176294 3.076679 3.991659 4.530661 4.014046 3.170270 2.726908 4.435979 1.100623 1.785858 1.783712 0.000000 4.305939 3.658746 3.115327 4.857533 5.455750 5.949926 4.822016 3.769731 6.124525 6.886564 6.230176 6.493789 4.837291 5.725774 5.226978 4.696589 2.514888 3.157261 3.015197 1.529845 2.164056 2.163282 3.202342 4.181518 3.163261 4.629415 4.982795 5.265797 5.108999 0.000000 5.077260 4.607724 3.977734 5.867533 6.226667 6.963351 5.825838 4.305952 7.133922 7.863622 7.186195 7.555790 5.173172 6.073656 5.614768 4.797223 3.447564 4.112554 4.014582 2.171426 2.490677 2.490581 4.169025 5.194288 4.196382 5.609417 6.039479 6.203186 6.016090 1.100140 0.000000 4.349982 3.449934 2.678727 4.460197 5.536299 5.631387 4.186918 3.972376 5.445982 6.185134 5.436252 5.948980 5.194341 5.940218 5.726652 5.135789 2.808338 2.911146 2.468432 2.184593 3.087591 2.526237 3.626357 4.437871 3.176916 4.392844 4.776345 4.831844 5.050768 1.100814 1.777717 0.000000 3.357934 3.000284 2.615839 4.376621 4.482549 5.380204 4.632916 2.726548 6.012231 6.675007 6.303711 6.359183 3.761038 4.677022 4.130171 3.692350 2.817253 3.612713 3.347916 2.186754 2.535850 3.089233 3.006372 3.982397 2.577455 4.948586 5.067420 5.677017 5.474209 1.100277 1.780998 1.780266 0.000000 4.109771 3.917529 4.390245 4.856352 4.674205 5.401763 5.412504 4.143404 6.492284 7.269802 6.995509 6.299812 4.830211 5.797816 4.441841 5.147911 2.513353 3.832918 4.206974 2.929802 2.559587 3.915652 1.494258 2.220231 2.887347 4.423602 4.264539 5.493008 4.457590 3.563485 4.295304 4.314679 3.118403 0.000000 3.747814 3.777130 4.089544 4.980227 4.430866 5.622543 5.583190 3.449384 6.809210 7.519511 7.306441 6.780091 4.029271 5.067613 3.723278 4.191400 2.881566 4.214116 4.407613 2.810312 2.369760 3.869949 2.176440 3.089642 2.912323 5.086241 4.988080 6.096915 5.251647 3.031818 3.610580 3.906316 2.404333 1.103630 0.000000 3.974161 4.026678 4.722581 4.827699 4.256877 5.135586 5.592519 4.205891 6.590589 7.273809 7.233765 6.297288 4.723537 5.601002 4.143211 5.210861 3.405512 4.569147 4.854141 3.990879 3.654037 4.987137 2.128102 2.415496 3.103767 4.920392 4.527662 5.989778 4.964677 4.489789 5.247568 5.168900 3.878076 1.099255 1.772811 0.000000 5.205232 4.991326 5.393834 5.893359 5.752749 6.436118 6.352117 5.145594 7.373248 8.211826 7.800184 7.120451 5.734042 6.744234 5.286174 5.933613 2.875700 4.269211 4.856716 3.123705 2.452812 3.930586 2.184738 2.813331 3.933817 4.795288 4.788122 5.876899 4.582602 4.058814 4.631567 4.908387 3.816290 1.109230 1.775365 1.776070 0.000000 5.989361 4.691387 4.389115 4.999135 6.968487 6.005068 4.314322 6.141548 5.013115 6.055540 4.723039 5.127903 7.448018 8.220570 7.695895 7.628450 2.066345 1.101125 1.771607 2.531334 3.486791 2.199929 3.328816 3.635748 4.011420 2.148572 3.079341 2.416380 2.553394 3.292430 4.044323 2.969672 4.027545 4.579241 4.869789 5.434767 4.846731 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3364,-.0815,.0341;-.9783,-.6008,-.3427;-.7635,-.382,-1.3955;-.6532,-2.033,-.0278;-3.0964,-.5403,.8464;-1.1701,-2.736,.801;.3788,-2.4283,-.7808;-2.5834,1.0447,-.6436;.9016,-3.7257,-.5277;.1388,-4.4958,-.7084;1.7399,-3.8573,-1.2196;1.2542,-3.8061,.5102;-3.7914,1.7282,-.3356;-4.663,1.092,-.5432;-3.81,2.0276,.7218;-3.8125,2.6152,-.9771;2.1333,1.336,.225;2.7399,.1558,-.379;2.0028,-.3964,-.9949;1.9464,2.4585,-.6786;1.7722,3.366,-.0823;2.8983,2.62,-1.2096;1.2378,1.1529,1.2696;1.48,.3209,1.9352;-.2398,.0159,.2372;3.3642,-.8146,.6131;2.609,-1.3385,1.2165;3.9281,-1.5816,.063;4.0573,-.2964,1.2932;.817,2.2857,-1.696;.7516,3.171,-2.3459;.9903,1.4094,-2.3392;-.1557,2.1546,-1.1988;.4772,2.3001,1.8513;-.1875,2.7908,1.1197;-.1562,1.9374,2.6732;1.1311,3.0925,2.2695;3.5205,.5147,-1.0677; 0.4789786 0.4081132 0.2653579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0044,-1.2564,-.1618;-.5595,-.997,-.4796;-.4603,-.586,-1.4913;.4247,-2.1114,-.2657;-2.4577,-2.1362,.5226;.3196,-3.0445,.4872;1.5156,-1.8899,-1.0068;-2.758,-.3068,-.7259;2.6084,-2.7812,-.8277;2.3224,-3.8081,-1.0944;3.403,-2.4274,-1.4929;2.9556,-2.7644,.215;-4.1532,-.3462,-.4546;-4.593,-1.2878,-.8116;-4.3424,-.2483,.6236;-4.5926,.5008,-.9913;1.1981,2.1251,.4393;2.3125,1.4431,-.2084;1.9474,.6801,-.9238;.5138,3.102,-.3914;-.0869,3.7561,.2574;1.2823,3.7463,-.8477;.4754,1.4349,1.4033;1.0745,.7636,2.0235;-.2356,-.1652,.2032;3.2914,.7789,.7485;2.8574,-.1004,1.246;4.1691,.4318,.1846;3.6331,1.4844,1.5211;-.3734,2.5097,-1.4878;-.8424,3.3145,-2.073;.2116,1.8877,-2.1826;-1.1737,1.8847,-1.064;-.7498,2.0263,2.0216;-1.551,2.2207,1.2882;-1.1547,1.3276,2.7674;-.556,2.9851,2.5446;2.8492,2.1999,-.8015; 0.000000 1.502066 0.000000 2.145040 1.096409 0.000000 2.577223 1.502041 2.147519 0.000000 1.203293 2.430149 3.232384 2.988295 0.000000 3.003200 2.428923 3.250597 1.203549 2.922221 0.000000 3.674990 2.319685 2.416388 1.337282 4.264553 2.235007 0.000000 1.337116 2.317434 2.437855 3.687476 2.235115 4.293930 4.566012 0.000000 4.903731 3.652400 3.830935 2.352310 5.282499 2.652747 1.421530 5.910274 0.000000 5.108970 4.072471 4.275781 2.677077 5.315869 2.663726 2.082777 6.180996 1.098830 0.000000 5.690562 4.332831 4.279645 3.236676 6.204351 3.715982 2.021730 6.560670 1.094925 1.797995 0.000000 5.197877 3.995281 4.396079 2.657701 5.458298 2.664791 2.081185 6.290518 1.099173 1.790158 1.797406 0.000000 2.351884 3.652236 3.843095 4.909973 2.652110 5.307818 5.901051 1.421857 7.196337 7.370619 7.905955 7.538631 0.000000 2.669156 4.057671 4.246651 5.114072 2.657027 5.376505 6.141339 2.082602 7.354715 7.365788 8.105495 7.759959 1.098841 0.000000 2.664490 4.011052 4.433693 5.194907 2.669607 5.437984 6.298349 2.082055 7.538985 7.748737 8.319790 7.730425 1.099070 1.789737 0.000000 3.236465 4.332590 4.301976 5.702877 3.715346 6.235741 6.559382 2.021995 7.915360 8.148240 8.529638 8.312198 1.094826 1.797628 1.797667 0.000000 4.695969 3.698780 3.718593 4.363831 5.615219 5.243904 4.279270 4.787749 5.259841 6.230456 5.414772 5.200646 5.961798 6.837431 6.030312 6.182013 0.000000 5.091683 3.778334 3.667676 4.025131 6.008373 4.959225 3.518749 5.388851 4.279715 5.325428 4.221370 4.277445 6.713214 7.450398 6.916717 7.012918 1.458211 0.000000 4.466288 3.048666 2.778900 3.247200 5.424832 4.302700 2.607354 4.811857 3.525145 4.507038 3.478344 3.765425 6.204091 6.831039 6.543597 6.542812 2.123125 1.107879 0.000000 5.038796 4.238034 3.969873 5.215607 6.091278 6.211938 5.128431 4.736660 6.260117 7.177288 6.335139 6.383175 5.802990 6.747331 5.986432 5.762023 1.453515 2.453672 2.864276 0.000000 5.383062 4.833003 4.695869 5.912877 6.356874 6.816538 6.003578 4.960663 7.153869 8.052822 7.312840 7.195537 5.819823 6.847525 5.854768 5.697096 2.084334 3.365072 3.872381 1.099863 0.000000 6.024952 5.101600 4.713825 5.948680 7.104173 6.987377 5.643288 5.724174 6.660879 7.629643 6.559585 6.805847 6.815249 7.737127 7.053995 6.713256 2.071685 2.602846 3.138453 1.101787 1.759552 0.000000 3.980172 3.245020 3.652129 3.919673 4.704377 4.574702 4.236066 4.245160 5.225145 6.094074 5.645808 5.019715 5.296016 6.165047 5.162597 5.682508 1.388505 2.443827 2.855158 2.449823 2.648993 3.325771 0.000000 4.282005 3.469185 4.065829 3.732057 4.810188 4.175109 4.051930 4.836610 4.800823 5.672597 5.288572 4.388191 5.890793 6.660878 5.685670 6.424488 2.092525 2.641143 3.075039 3.407980 3.663730 4.145330 1.092810 0.000000 2.110134 1.123847 1.760377 2.107925 2.987408 2.946007 2.739554 2.691796 3.999314 4.636508 4.607938 4.115811 3.976558 4.612770 4.129143 4.566615 2.712339 3.041186 2.598136 3.404345 3.924463 4.325319 2.122702 2.427444 0.000000 5.745959 4.414833 4.577620 4.195242 6.449820 4.849489 3.654671 6.320362 3.952816 5.037358 3.913589 3.598931 7.624591 8.298737 7.703598 8.078419 2.507905 1.521516 2.147706 3.796191 4.529639 3.923025 2.964573 2.557416 3.691603 0.000000 5.191866 3.931504 4.328493 3.499645 5.737426 3.960279 3.174537 5.955135 3.398349 4.417031 3.635070 2.858239 7.218096 7.820052 7.228219 7.801899 2.890835 2.189663 2.479011 4.292895 4.951653 4.654255 2.838284 2.128349 3.264699 1.099517 0.000000 6.409504 4.984131 5.027490 4.548746 7.114965 5.195618 3.721638 7.025558 3.712624 4.798172 3.402306 3.418968 8.382932 8.984666 8.549903 8.840479 3.429091 2.150367 2.495191 4.563171 5.400870 4.515006 4.016777 3.614983 4.444964 1.099463 1.769252 0.000000 6.490391 5.266634 5.487883 5.139645 7.155627 5.706005 4.717996 7.007344 4.976108 6.047173 4.943543 4.496335 8.238955 8.988648 8.210755 8.656859 2.740408 2.176389 3.076684 4.000545 4.538279 4.031630 3.160274 2.705238 4.407322 1.100637 1.785735 1.783648 0.000000 4.312980 3.653413 3.096914 4.846047 5.474502 5.935391 4.812019 3.768185 6.108978 6.880069 6.215701 6.465122 4.848760 5.716959 5.274238 4.699329 2.516192 3.160417 3.008541 1.529668 2.163629 2.163376 3.199029 4.180228 3.167548 4.628913 4.972326 5.267638 5.114322 0.000000 5.088866 4.605218 3.962191 5.857672 6.249562 6.952819 5.812333 4.312554 7.114550 7.855267 7.164460 7.524242 5.194376 6.069590 5.675856 4.811529 3.448232 4.114912 4.005497 2.170748 2.489266 2.490393 4.165838 5.192619 4.202148 5.610580 6.030460 6.206598 6.024714 1.100147 0.000000 4.345063 3.437405 2.654924 4.439842 5.534875 5.609392 4.165692 3.969389 5.420203 6.170988 5.411119 5.909352 5.198790 5.920127 5.759868 5.140299 2.811410 2.917014 2.460844 2.184958 3.087642 2.526426 3.623948 4.438410 3.179050 4.393824 4.765300 4.835770 5.058314 1.100809 1.777335 0.000000 3.372018 3.003761 2.606880 4.377236 4.509276 5.378872 4.634932 2.725228 6.010829 6.680594 6.302625 6.348312 3.771709 4.671242 4.175949 3.689088 2.818360 3.616671 3.348393 2.186703 2.535598 3.089359 3.001525 3.980428 2.586082 4.944124 5.052352 5.675783 5.472458 1.100304 1.781102 1.780496 0.000000 4.137275 3.928422 4.387300 4.871475 4.742354 5.404666 5.444216 4.126066 6.519829 7.292949 7.030810 6.320204 4.831474 5.812086 4.476013 5.115786 2.511576 3.832846 4.214626 2.928610 2.558156 3.914223 1.494433 2.218685 2.893713 4.416807 4.258723 5.487503 4.444582 3.562491 4.293489 4.314965 3.117808 0.000000 3.794500 3.802881 4.097931 5.008465 4.515613 5.644702 5.618533 3.449845 6.840828 7.551537 7.340366 6.805370 4.049414 5.096332 3.785425 4.171954 2.878824 4.215581 4.416532 2.803826 2.358735 3.862303 2.176504 3.091468 2.932597 5.081231 4.982344 6.094067 5.241328 3.029300 3.605056 3.906955 2.405889 1.103432 0.000000 3.997428 4.037532 4.720281 4.849859 4.328400 5.146688 5.632730 4.176706 6.630906 7.306097 7.281686 6.336784 4.708929 5.609979 4.152213 5.160467 3.404720 4.570606 4.865003 3.988837 3.652107 4.985826 2.128346 2.416838 3.106226 4.913773 4.522347 5.984703 4.949886 4.484943 5.241674 5.165590 3.871770 1.099223 1.772756 0.000000 5.235687 5.000252 5.389805 5.901942 5.825155 6.430764 6.377183 5.136240 7.391567 8.226372 7.827420 7.128446 5.747405 6.768998 5.336860 5.913384 2.871998 4.264283 4.858965 3.126994 2.458759 3.932688 2.183893 2.804436 3.938121 4.784880 4.780974 5.866393 4.565937 4.064378 4.638137 4.913178 3.822846 1.109227 1.775619 1.776339 0.000000 5.992697 4.684264 4.380622 4.975180 6.979813 5.963461 4.306631 6.142413 4.986966 6.038132 4.711314 5.068479 7.458939 8.218925 7.729391 7.635603 2.066683 1.101164 1.771407 2.536877 3.487610 2.201967 3.328824 3.632245 4.014831 2.148826 3.079587 2.416768 2.553637 3.309315 4.060393 2.993591 4.043676 4.577449 4.871252 5.434112 4.838128 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3387,-.0924,.0306;-.9721,-.5975,-.3347;-.7524,-.3746,-1.3855;-.6369,-2.0272,-.019;-3.1152,-.5783,.8109;-1.1306,-2.7232,.8297;.3749,-2.4289,-.7957;-2.5747,1.0521,-.6193;.9105,-3.7206,-.54;.1476,-4.4967,-.6922;1.7322,-3.8565,-1.2507;1.2891,-3.7865,.4898;-3.7947,1.7202,-.3244;-4.6566,1.0855,-.5732;-3.8431,1.9891,.7402;-3.8041,2.6249,-.9409;2.1297,1.3388,.2225;2.7318,.1483,-.3662;1.9983,-.398,-.9914;1.9501,2.4506,-.6964;1.7832,3.3669,-.1113;2.9029,2.5978,-1.2297;1.2275,1.1727,1.2648;1.4666,.3502,1.9435;-.2435,.0259,.2515;3.3277,-.8244,.6407;2.5563,-1.3352,1.2348;3.8902,-1.6014,.1034;4.0166,-.3118,1.3291;.8185,2.2745,-1.7105;.7598,3.1528,-2.3703;.9842,1.3899,-2.3444;-.1548,2.1569,-1.211;.4829,2.336,1.8356;-.1702,2.8327,1.098;-.1599,1.9892,2.6571;1.149,3.1195,2.2513;3.5276,.4945,-1.044; 0.4786573 0.4095109 0.2658931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9957,-1.2804,-.1719;-.5514,-.9942,-.4753;-.4554,-.5709,-1.4823;.4445,-2.1,-.2702;-2.4476,-2.2106,.4433;.3668,-3.0156,.5073;1.5132,-1.8888,-1.046;-2.751,-.2926,-.6628;2.6168,-2.7689,-.877;2.331,-3.803,-1.115;3.3912,-2.4239,-1.5698;2.991,-2.7284,.1558;-4.1481,-.3615,-.4073;-4.5788,-1.2741,-.8423;-4.3468,-.3512,.6736;-4.5885,.5231,-.8785;1.1936,2.1315,.4426;2.3083,1.432,-.1862;1.944,.6833,-.9169;.5265,3.1006,-.4113;-.0737,3.7721,.22;1.3058,3.729,-.8714;.4515,1.4603,1.4062;1.0385,.7945,2.0439;-.2449,-.1658,.2166;3.2533,.7397,.7844;2.7925,-.1358,1.2641;4.1362,.3814,.2358;3.5921,1.4308,1.5711;-.3554,2.497,-1.5053;-.8144,3.2963,-2.106;.2309,1.8614,-2.1865;-1.1625,1.8829,-1.0784;-.7654,2.0828,2.0112;-1.5596,2.2825,1.2721;-1.1868,1.4027,2.765;-.554,3.0446,2.5216;2.8726,2.183,-.7611; 0.000000 1.503272 0.000000 2.143167 1.096562 0.000000 2.575993 1.502242 2.148681 0.000000 1.203309 2.432882 3.219566 2.980842 0.000000 3.008889 2.427907 3.257419 1.203702 2.927940 0.000000 3.666964 2.321410 2.408839 1.337390 4.243777 2.235305 0.000000 1.336903 2.316297 2.453311 3.692103 2.234845 4.301671 4.569240 0.000000 4.897704 3.653598 3.825661 2.352547 5.263316 2.653172 1.421628 5.915289 0.000000 5.096387 4.075214 4.283136 2.678224 5.272482 2.666436 2.082719 6.193064 1.098849 0.000000 5.681564 4.334347 4.270502 3.236813 6.179766 3.716361 2.021754 6.564383 1.094906 1.797971 0.000000 5.203002 3.994359 4.383563 2.657304 5.470745 2.663162 2.081606 6.290759 1.099251 1.790258 1.797387 0.000000 2.352126 3.652454 3.851672 4.912471 2.652243 5.316438 5.898351 1.421943 7.195761 7.370417 7.902215 7.542250 0.000000 2.668647 4.053674 4.231605 5.122719 2.659291 5.414129 6.126309 2.082410 7.349237 7.363083 8.085263 7.772557 1.098850 0.000000 2.665710 4.017196 4.454111 5.187037 2.667885 5.417086 6.297690 2.082306 7.532656 7.727045 8.318971 7.730640 1.099024 1.789777 0.000000 3.236472 4.331562 4.317884 5.708012 3.715399 6.244827 6.563249 2.021981 7.921696 8.164000 8.534519 8.312106 1.094818 1.797606 1.797697 0.000000 4.710641 3.695548 3.704950 4.355953 5.666734 5.213432 4.298864 4.759951 5.270738 6.239969 5.443371 5.189561 5.955694 6.824105 6.075575 6.145255 0.000000 5.087463 3.761421 3.650960 3.994500 6.023610 4.902202 3.521243 5.366355 4.268550 5.316798 4.237341 4.229932 6.704519 7.428690 6.943311 6.990808 1.458482 0.000000 4.464573 3.039096 2.765774 3.226944 5.432392 4.265827 2.611051 4.802031 3.517371 4.507246 3.489261 3.726453 6.201975 6.810524 6.570677 6.534566 2.123334 1.107854 0.000000 5.060838 4.234727 3.948505 5.203103 6.146904 6.186806 5.125425 4.724240 6.247975 7.170099 6.329936 6.353934 5.817013 6.736993 6.069637 5.746705 1.453673 2.451445 2.847512 0.000000 5.419941 4.840329 4.680251 5.915235 6.440360 6.808023 6.013846 4.946564 7.157307 8.058931 7.321120 7.187022 5.837861 6.847466 5.955371 5.669714 2.084991 3.363763 3.860631 1.099846 0.000000 6.040134 5.090595 4.686517 5.922818 7.148084 6.947762 5.624270 5.716062 6.628833 7.605286 6.534067 6.752257 6.833140 7.723929 7.140457 6.709674 2.071506 2.598191 3.112182 1.101765 1.759539 0.000000 3.998792 3.251120 3.645672 3.935172 4.775667 4.565989 4.284422 4.196264 5.271371 6.131096 5.708311 5.055458 5.269083 6.151045 5.180871 5.612410 1.389171 2.446263 2.868444 2.449364 2.650947 3.326313 0.000000 4.292021 3.474677 4.065664 3.753144 4.872932 4.162838 4.119786 4.782035 4.870392 5.725899 5.380710 4.448411 5.851925 6.645491 5.673780 6.346405 2.091816 2.644230 3.098142 3.407013 3.664634 4.145043 1.092908 0.000000 2.111533 1.121980 1.759112 2.110320 3.014058 2.929200 2.766577 2.658860 4.020167 4.651659 4.638071 4.128227 3.957510 4.596908 4.131399 4.532129 2.719864 3.038797 2.607122 3.414420 3.941582 4.330980 2.131675 2.430712 0.000000 5.705056 4.366844 4.539795 4.131055 6.428150 4.744567 3.645142 6.261899 3.933957 5.009392 3.945823 3.534379 7.577154 8.248812 7.678811 8.019108 2.509270 1.521292 2.147530 3.799851 4.536859 3.933240 2.959076 2.548481 3.657883 0.000000 5.128255 3.865759 4.275549 3.424225 5.695346 3.840554 3.169517 5.870890 3.398321 4.395564 3.691172 2.826560 7.142529 7.750344 7.166909 7.713867 2.893434 2.189918 2.479413 4.291344 4.957510 4.659094 2.836884 2.133091 3.213123 1.099533 0.000000 6.366141 4.936761 4.994079 4.476810 7.078664 5.081452 3.698160 6.978137 3.670347 4.753082 3.418283 3.314910 8.342306 8.936050 8.525795 8.796681 3.429945 2.150117 2.495093 4.565360 5.405587 4.521451 4.013823 3.610467 4.415193 1.099450 1.769275 0.000000 6.450804 5.218960 5.450900 5.075908 7.142142 5.595079 4.710710 6.942287 4.958093 6.016475 4.976405 4.434389 8.187624 8.938931 8.185823 8.587615 2.741844 2.176305 3.076604 4.014493 4.554737 4.058954 3.145120 2.673832 4.371154 1.100636 1.785488 1.783383 0.000000 4.328722 3.645229 3.069625 4.826732 5.507852 5.912748 4.789326 3.772335 6.079343 6.859940 6.185132 6.423578 4.874571 5.700701 5.365737 4.712594 2.515299 3.157424 2.987119 1.529286 2.163681 2.163038 3.194093 4.175833 3.172904 4.620945 4.950745 5.261278 5.116990 0.000000 5.107097 4.597402 3.933544 5.837296 6.284285 6.932798 5.781512 4.325834 7.075995 7.827817 7.119983 7.476182 5.232433 6.054388 5.788578 4.841578 3.447260 4.112453 3.981246 2.169851 2.486968 2.491256 4.160346 5.187780 4.207631 5.606817 6.012143 6.203911 6.034766 1.100165 0.000000 4.346021 3.419770 2.623567 4.405710 5.538245 5.573151 4.124187 3.981599 5.370944 6.135450 5.360138 5.845577 5.223292 5.896753 5.833635 5.170000 2.812725 2.915668 2.436073 2.184998 3.087801 2.524344 3.621706 4.436931 3.179733 4.383959 4.738865 4.827920 5.059913 1.100826 1.777068 0.000000 3.394507 3.002417 2.585354 4.370190 4.552373 5.371040 4.624470 2.725551 5.996875 6.673435 6.286919 6.327616 3.794930 4.657599 4.266193 3.691407 2.815335 3.611894 3.333967 2.186433 2.537788 3.089191 2.992765 3.972091 2.591493 4.927084 5.020373 5.661925 5.461757 1.100363 1.781764 1.780421 0.000000 4.194129 3.961808 4.398014 4.915723 4.870440 5.434802 5.505633 4.090835 6.581813 7.348690 7.100095 6.379750 4.823470 5.826856 4.532053 5.039703 2.510155 3.834067 4.227724 2.928068 2.557528 3.912756 1.494836 2.216947 2.923626 4.411290 4.259016 5.483873 4.428004 3.564466 4.292588 4.320027 3.121463 0.000000 3.869094 3.847865 4.116748 5.059747 4.654424 5.689071 5.675828 3.434279 6.897632 7.607088 7.398405 6.860261 4.063438 5.122049 3.881129 4.110333 2.879363 4.220237 4.429927 2.802623 2.352378 3.859689 2.176775 3.091860 2.972600 5.077594 4.978817 6.093415 5.230176 3.034778 3.604782 3.917288 2.417100 1.103091 0.000000 4.059423 4.080186 4.740178 4.913503 4.476152 5.199264 5.713803 4.131625 6.718178 7.384341 7.375054 6.428718 4.684541 5.628757 4.175613 5.061630 3.404559 4.574509 4.886296 3.988336 3.651044 4.984777 2.129246 2.416999 3.137138 4.906845 4.522674 5.981150 4.925882 4.485958 5.239326 5.170843 3.873370 1.099172 1.772476 0.000000 5.295233 5.029207 5.395612 5.937853 5.960066 6.452232 6.429573 5.109196 7.443230 8.272696 7.887250 7.175802 5.753036 6.794514 5.415889 5.847705 2.865382 4.257405 4.862040 3.126114 2.461221 3.929384 2.182983 2.797704 3.964239 4.777691 4.784916 5.857959 4.549530 4.068795 4.641751 4.917567 3.831476 1.109201 1.775737 1.776354 0.000000 6.003551 4.679741 4.379395 4.947764 7.004190 5.908703 4.302112 6.145100 4.959880 6.020800 4.705960 4.997658 7.475900 8.214646 7.784579 7.644374 2.066524 1.101307 1.770786 2.543311 3.488320 2.203885 3.328839 3.627616 4.023856 2.148624 3.079702 2.415844 2.553997 3.327446 4.079427 3.018826 4.058620 4.575057 4.877271 5.433308 4.822891 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3474,-.0668,.0217;-.9772,-.5789,-.325;-.7475,-.3581,-1.3742;-.6583,-2.0116,-.0049;-3.1635,-.5793,.7423;-1.1337,-2.6855,.8719;.3195,-2.4425,-.8091;-2.5362,1.1165,-.5711;.842,-3.7393,-.5514;.0619,-4.5044,-.6682;1.6383,-3.8989,-1.2857;1.2522,-3.7972,.4668;-3.7599,1.7868,-.297;-4.617,1.1807,-.622;-3.8562,1.9968,.7774;-3.7274,2.7243,-.8614;2.1541,1.3073,.2174;2.7251,.0855,-.3379;1.9882,-.4411,-.9759;2.0085,2.3961,-.7346;1.8679,3.3343,-.1782;2.966,2.4988,-1.2699;1.2399,1.196,1.2574;1.4544,.3878,1.9612;-.2528,.0416,.2659;3.2567,-.8953,.6963;2.4515,-1.369,1.2761;3.8036,-1.6998,.184;3.9463,-.4,1.3967;.8742,2.2216,-1.7453;.8395,3.0832,-2.4286;1.0176,1.3166,-2.3554;-.1024,2.1421,-1.2445;.5407,2.4012,1.7989;-.0925,2.9047,1.0491;-.1148,2.1008,2.6286;1.2381,3.1673,2.1953;3.551,.3913,-.9992; 0.4771955 0.4108509 0.2659760 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9729,-1.3051,-.1804;-.5364,-.9544,-.4414;-.4426,-.5011,-1.4344;.4991,-2.0239,-.241;-2.4037,-2.3206,.3005;.5079,-2.8685,.6165;1.4926,-1.8742,-1.1231;-2.7469,-.2847,-.5583;2.644,-2.6893,-.9451;2.3919,-3.753,-1.0572;3.3558,-2.3874,-1.7203;3.082,-2.5272,.0501;-4.1486,-.4186,-.3549;-4.5431,-1.2804,-.9109;-4.3754,-.5461,.7126;-4.6004,.5066,-.7269;1.1926,2.1118,.4326;2.2985,1.3698,-.1669;1.9305,.6582,-.9319;.5603,3.0823,-.451;-.0097,3.7887,.1719;1.3631,3.6693,-.9249;.408,1.4656,1.3818;.9777,.8153,2.0529;-.2703,-.1292,.2809;3.1511,.6047,.8325;2.6114,-.2458,1.2745;4.0335,.1999,.3171;3.4962,1.2589,1.6478;-.3576,2.5013,-1.5265;-.7809,3.3127,-2.137;.1888,1.8281,-2.2046;-1.1919,1.9375,-1.0826;-.763,2.173,1.9842;-1.5255,2.4538,1.2389;-1.2494,1.5136,2.7166;-.4745,3.102,2.5173;2.9281,2.1022,-.6961; 0.000000 1.501551 0.000000 2.135563 1.095612 0.000000 2.575105 1.502055 2.151785 0.000000 1.203361 2.429772 3.188492 2.967802 0.000000 3.038640 2.423478 3.273301 1.203649 2.979494 0.000000 3.636196 2.329647 2.393224 1.336939 4.172192 2.232604 0.000000 1.335391 2.312747 2.474691 3.696281 2.236136 4.318565 4.562786 0.000000 4.880210 3.657634 3.815130 2.353519 5.212225 2.652169 1.421917 5.915580 0.000000 5.080509 4.096999 4.330306 2.690391 5.185820 2.670769 2.083949 6.219729 1.098883 0.000000 5.651311 4.340258 4.250656 3.237431 6.104120 3.715232 2.022769 6.558570 1.094845 1.798248 0.000000 5.205613 3.975900 4.328061 2.647495 5.495313 2.657714 2.080612 6.274987 1.099330 1.790184 1.796898 0.000000 2.355917 3.652832 3.860923 4.918525 2.663057 5.350582 5.876439 1.422730 7.186436 7.374930 7.877646 7.542713 0.000000 2.672090 4.047262 4.206554 5.140572 2.669517 5.510630 6.068534 2.083722 7.323983 7.364008 8.017047 7.785874 1.098803 0.000000 2.673104 4.029431 4.480841 5.182075 2.684374 5.408192 6.290175 2.082151 7.524155 7.694885 8.311441 7.744405 1.098689 1.789636 0.000000 3.238097 4.328168 4.336295 5.713627 3.724836 6.268271 6.553664 2.022417 7.921112 8.194254 8.524328 8.296266 1.094801 1.797374 1.797525 0.000000 4.697983 3.626959 3.603671 4.247168 5.709330 5.030487 4.289280 4.716390 5.201448 6.168705 5.436639 5.023610 5.962491 6.797725 6.176127 6.122074 0.000000 5.039853 3.676135 3.552531 3.841925 5.995687 4.667256 3.476643 5.324168 4.147422 5.200374 4.200866 3.980919 6.693235 7.374559 6.998910 6.975256 1.460502 0.000000 4.433488 2.987754 2.688529 3.117647 5.401620 4.105969 2.577032 4.786125 3.422678 4.436958 3.453749 3.526611 6.200700 6.757657 6.627130 6.535945 2.125896 1.107721 0.000000 5.073454 4.183098 3.848864 5.110905 6.208178 6.046029 5.088009 4.720797 6.156102 7.102342 6.272465 6.170656 5.868546 6.729725 6.235397 5.774398 1.456809 2.456575 2.825838 0.000000 5.470407 4.811559 4.601082 5.849430 6.562860 6.692069 6.000187 4.961657 7.089041 8.009683 7.283638 7.033093 5.925343 6.886184 6.175912 5.714441 2.079762 3.360624 3.844903 1.100860 0.000000 6.035584 5.022055 4.573017 5.798871 7.181198 6.771290 5.548548 5.714973 6.486367 7.494399 6.425504 6.504014 6.885896 7.706035 7.306261 6.753222 2.073086 2.595616 3.064147 1.101683 1.761247 0.000000 3.973195 3.173753 3.538718 3.849472 4.838412 4.402265 4.313326 4.096498 5.260921 6.092419 5.758293 4.986593 5.227770 6.108210 5.232182 5.518264 1.390723 2.445744 2.885013 2.448681 2.652379 3.330088 0.000000 4.264920 3.412588 3.988876 3.681279 4.933371 3.981710 4.193429 4.679828 4.903731 5.704482 5.490841 4.428495 5.796449 6.607130 5.683730 6.240024 2.086247 2.641879 3.137123 3.403340 3.654305 4.142588 1.094391 0.000000 2.119981 1.128544 1.763593 2.110582 3.058423 2.867445 2.850299 2.619510 4.068289 4.691462 4.717350 4.128225 3.940699 4.582766 4.148648 4.491060 2.680472 3.007729 2.633374 3.396938 3.928031 4.307037 2.053162 2.364198 0.000000 5.561339 4.201332 4.390504 3.885209 6.300481 4.369936 3.566477 6.124691 3.777234 4.810055 3.938462 3.228923 7.466126 8.111288 7.614858 7.907443 2.503411 1.520251 2.146141 3.807628 4.534838 3.959434 2.926966 2.501443 3.542465 0.000000 4.924904 3.654460 4.090300 3.149620 5.514054 3.425834 3.106716 5.663250 3.301273 4.217239 3.756250 2.631639 6.955790 7.552006 7.015755 7.522145 2.877533 2.187645 2.479739 4.273245 4.935894 4.660864 2.791991 2.097807 3.050477 1.099978 0.000000 6.212057 4.774086 4.857493 4.212928 6.913126 4.683489 3.582212 6.853883 3.445485 4.495428 3.362208 2.900684 8.232990 8.789619 8.451179 8.702280 3.426331 2.147845 2.488518 4.578376 5.408168 4.550865 3.984946 3.567882 4.316600 1.099204 1.771364 0.000000 6.310849 5.052209 5.302011 4.829728 7.031082 5.198902 4.637652 6.798925 4.799708 5.801270 4.965772 4.130215 8.078829 8.810431 8.129783 8.471127 2.740569 2.177106 3.076830 4.043362 4.568268 4.120501 3.106436 2.589133 4.240472 1.100745 1.784988 1.783499 0.000000 4.348517 3.626462 3.004941 4.781579 5.547495 5.845999 4.767644 3.795743 6.024075 6.847997 6.142128 6.293011 4.926489 5.674339 5.517461 4.756016 2.528338 3.191146 2.997654 1.528697 2.159443 2.164980 3.180716 4.175774 3.192691 4.633851 4.920037 5.289323 5.144965 0.000000 5.154949 4.598209 3.892702 5.806280 6.348944 6.888412 5.753346 4.393027 7.012492 7.820271 7.055316 7.335559 5.332945 6.062509 5.994223 4.944828 3.455325 4.139904 3.981294 2.166686 2.480386 2.488601 4.148163 5.185017 4.237131 5.622436 5.984065 6.236260 6.069240 1.100173 0.000000 4.311240 3.372969 2.533114 4.334696 5.496158 5.487996 4.071397 3.973927 5.293490 6.108850 5.294778 5.694111 5.223220 5.807453 5.914206 5.183268 2.835960 2.968679 2.453982 2.187795 3.087304 2.531201 3.611336 4.446790 3.196730 4.415424 4.719552 4.877706 5.109150 1.100697 1.774577 0.000000 3.455182 3.033824 2.575222 4.388676 4.638154 5.373415 4.662307 2.762398 6.011691 6.724983 6.308173 6.283543 3.850045 4.649129 4.418722 3.713742 2.830497 3.652905 3.377720 2.186291 2.529513 3.090692 2.975850 3.974586 2.641834 4.930061 4.978732 5.681864 5.467470 1.100461 1.781011 1.782475 0.000000 4.271638 3.964356 4.352049 4.915162 5.071392 5.376115 5.578786 4.054683 6.620502 7.370257 7.175344 6.373175 4.863131 5.881836 4.696764 4.985245 2.497135 3.826957 4.248984 2.916856 2.542084 3.901578 1.494906 2.208679 2.905862 4.371075 4.212035 5.447890 4.369164 3.549226 4.275882 4.309395 3.105549 0.000000 4.042817 3.926592 4.129226 5.132171 4.944360 5.731390 5.780939 3.495892 6.971817 7.690363 7.484723 6.888602 4.203791 5.260379 4.171146 4.136591 2.855674 4.215960 4.458788 2.757012 2.284266 3.808345 2.176117 3.100500 3.027355 5.045249 4.939938 6.068971 5.178015 3.002257 3.562094 3.897157 2.401467 1.102554 0.000000 4.106276 4.070977 4.684092 4.931409 4.676624 5.167307 5.808502 4.025109 6.799354 7.432154 7.490778 6.496113 4.644673 5.640311 4.246198 4.909311 3.396737 4.574177 4.914822 3.971066 3.631559 4.973222 2.128630 2.426536 3.096756 4.872376 4.481176 5.949183 4.871098 4.446863 5.197445 5.136670 3.823174 1.099001 1.773089 0.000000 5.380110 5.021206 5.347794 5.901776 6.167678 6.342295 6.471775 5.108106 7.433189 8.245193 7.922221 7.100967 5.843217 6.892800 5.637595 5.855266 2.847026 4.230244 4.863472 3.143486 2.487583 3.942983 2.178520 2.748374 3.934902 4.713768 4.719640 5.795271 4.463090 4.089794 4.669048 4.935457 3.850914 1.109247 1.777338 1.778556 0.000000 5.991259 4.627131 4.322467 4.809529 6.998735 5.682275 4.249049 6.158063 4.806348 5.890733 4.624741 4.691703 7.520029 8.204030 7.895458 7.695809 2.070290 1.101287 1.770855 2.574319 3.496921 2.226490 3.327727 3.607932 4.020383 2.151518 3.081688 2.422266 2.554950 3.412378 4.159079 3.139172 4.141357 4.562192 4.868488 5.426288 4.785714 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3429,-.2025,.0135;-.925,-.5903,-.293;-.6906,-.3369,-1.3328;-.4915,-1.9923,.0275;-3.1654,-.8451,.6124;-.8241,-2.6511,.9784;.4051,-2.4137,-.8702;-2.5781,1.0165,-.4786;1.0575,-3.6484,-.6024;.3361,-4.4772,-.5875;1.7815,-3.7939,-1.4107;1.5781,-3.6084,.365;-3.8684,1.5727,-.2549;-4.6483,.9423,-.704;-4.0655,1.6753,.8211;-3.8621,2.5584,-.7313;2.0733,1.3882,.207;2.6738,.1595,-.3056;1.9745,-.3726,-.9801;1.9109,2.4456,-.7819;1.7696,3.3956,-.244;2.8649,2.539,-1.3249;1.136,1.2828,1.229;1.3786,.5144,1.9695;-.2659,.0849,.3261;3.1329,-.8081,.7733;2.2881,-1.259,1.3145;3.6964,-1.6277,.3054;3.7883,-.3107,1.5045;.7672,2.2527,-1.7777;.7321,3.1008,-2.4776;.8998,1.3372,-2.3742;-.2056,2.1914,-1.2671;.4621,2.5118,1.7489;-.1263,3.0377,.9789;-.2302,2.2336,2.5558;1.1781,3.2482,2.1677;3.5385,.4558,-.92; 0.4800060 0.4178747 0.2701488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9589,-1.374,-.2441;-.5219,-.9726,-.4692;-.4334,-.5056,-1.4581;.5264,-2.0336,-.2817;-2.3961,-2.461,.0318;.5695,-2.8531,.5998;1.5019,-1.88,-1.1841;-2.7288,-.291,-.3835;2.649,-2.7086,-1.042;2.3794,-3.7683,-1.1522;3.3401,-2.4121,-1.8375;3.1198,-2.558,-.0599;-4.1302,-.4652,-.2131;-4.5249,-1.179,-.9495;-4.3578,-.8299,.7981;-4.5807,.5207,-.3673;1.1807,2.1518,.4536;2.2826,1.374,-.1047;1.9218,.6903,-.8982;.5909,3.0982,-.4808;.0067,3.8366,.0877;1.4157,3.6569,-.9514;.358,1.5609,1.408;.891,.9091,2.1058;-.2959,-.1586,.2564;3.0728,.5625,.9091;2.4977,-.2846,1.3104;3.9662,.1469,.4215;3.4013,1.1888,1.7525;-.2855,2.4702,-1.563;-.7023,3.2554,-2.2113;.2923,1.7847,-2.2018;-1.1206,1.9025,-1.1251;-.8035,2.3207,1.9667;-1.568,2.5566,1.2091;-1.2929,1.723,2.7483;-.5016,3.2819,2.4305;2.9598,2.09,-.5976; 0.000000 1.508916 0.000000 2.134250 1.097212 0.000000 2.571610 1.503206 2.154016 0.000000 1.203665 2.445194 3.145699 2.970188 0.000000 3.048355 2.422766 3.278904 1.204353 3.044839 0.000000 3.621694 2.330233 2.389436 1.337693 4.124347 2.235716 0.000000 1.336051 2.311352 2.543504 3.693650 2.234286 4.290631 4.589579 0.000000 4.863196 3.660090 3.811522 2.353546 5.164055 2.653443 1.422213 5.932869 0.000000 5.037726 4.086570 4.318685 2.683441 5.090856 2.680128 2.082524 6.227077 1.098976 0.000000 5.629982 4.342772 4.244814 3.237448 6.033362 3.716402 2.022216 6.591282 1.094759 1.797787 0.000000 5.218161 3.992849 4.335062 2.655195 5.517544 2.650751 2.083559 6.280924 1.099515 1.790582 1.797188 0.000000 2.354061 3.652844 3.901009 4.914142 2.655292 5.333876 5.887709 1.422469 7.188745 7.359928 7.888960 7.547624 0.000000 2.668322 4.037006 4.177580 5.166411 2.671752 5.581712 6.071938 2.082038 7.335739 7.376697 8.010494 7.818870 1.098877 0.000000 2.671469 4.042344 4.538290 5.144904 2.663791 5.330150 6.274340 2.083325 7.484019 7.604476 8.289027 7.722505 1.098799 1.789884 0.000000 3.237135 4.326052 4.409459 5.710902 3.717840 6.232352 6.590041 2.022097 7.946871 8.213145 8.573399 8.298877 1.094804 1.797472 1.797747 0.000000 4.772371 3.675950 3.649942 4.299589 5.852335 5.044205 4.363577 4.685328 5.293089 6.250099 5.544531 5.119202 5.958123 6.754030 6.299578 6.043914 0.000000 5.055783 3.674826 3.569487 3.837574 6.051092 4.615079 3.516111 5.288041 4.204842 5.248819 4.296014 4.020389 6.672179 7.319338 7.054537 6.921122 1.459710 0.000000 4.444013 2.986806 2.700158 3.121962 5.425867 4.077756 2.619991 4.780789 3.478786 4.489204 3.538158 3.562183 6.199331 6.712448 6.679975 6.526412 2.124339 1.107836 0.000000 5.153445 4.220177 3.871895 5.136027 6.331626 6.048608 5.109472 4.745124 6.186256 7.127307 6.305716 6.210075 5.920973 6.684675 6.446330 5.779457 1.454892 2.444604 2.782740 0.000000 5.578908 4.870142 4.630115 5.904718 6.740666 6.732826 6.044213 4.974132 7.148294 8.062395 7.339243 7.113674 5.975764 6.838643 6.428851 5.678636 2.085852 3.358727 3.813023 1.099887 0.000000 6.099042 5.041754 4.582846 5.798351 7.274978 6.745520 5.542448 5.751965 6.484530 7.490191 6.428157 6.505668 6.949362 7.660043 7.518350 6.792225 2.072340 2.584589 3.009963 1.101780 1.759905 0.000000 4.087966 3.273700 3.621000 3.975458 5.065100 4.492401 4.457314 4.020872 5.429620 6.248378 5.933971 5.171872 5.184335 6.075166 5.322320 5.350228 1.391719 2.455019 2.919307 2.446447 2.654316 3.328462 0.000000 4.342353 3.488153 4.056636 3.806847 5.144290 4.065102 4.356035 4.554031 5.107518 5.891325 5.707711 4.655989 5.698972 6.559436 5.681901 6.017189 2.087550 2.653011 3.183419 3.401861 3.664034 4.143918 1.093551 0.000000 2.119691 1.113569 1.754591 2.116871 3.124442 2.850770 2.875763 2.519067 4.106185 4.708654 4.762709 4.186195 3.875082 4.514351 4.152465 4.382929 2.749106 3.021224 2.640461 3.454954 4.010240 4.352769 2.170470 2.443156 0.000000 5.513458 4.144660 4.363296 3.826501 6.310350 4.246021 3.579847 6.004811 3.832374 4.846248 4.057591 3.267858 7.362017 8.013263 7.560768 7.759368 2.512641 1.520116 2.146514 3.810709 4.560212 3.972756 2.935300 2.512425 3.506355 0.000000 4.843996 3.571829 4.037909 3.078934 5.506427 3.289403 3.124025 5.494081 3.381272 4.267916 3.891767 2.726424 6.803132 7.431241 6.896173 7.318931 2.899026 2.190769 2.481899 4.276359 4.968304 4.671352 2.827296 2.153753 2.988473 1.099713 0.000000 6.153240 4.710515 4.828538 4.132890 6.887035 4.535293 3.571928 6.757347 3.468519 4.508090 3.470350 2.874774 8.144238 8.702601 8.389526 8.591346 3.432128 2.148749 2.493202 4.573487 5.422445 4.550811 3.998967 3.588079 4.276196 1.099384 1.769981 0.000000 6.267869 4.999896 5.280521 4.773572 7.063432 5.068043 4.652838 6.658080 4.854424 5.835652 5.085136 4.171660 7.957581 8.702391 8.074030 8.285690 2.746860 2.175942 3.076257 4.065897 4.615788 4.164699 3.085256 2.550436 4.209925 1.100626 1.784069 1.782215 0.000000 4.395238 3.620169 2.981357 4.752378 5.596000 5.809145 4.718325 3.871094 5.975199 6.796317 6.087472 6.256066 5.022026 5.627229 5.748877 4.866190 2.513557 3.150131 2.912459 1.527572 2.162672 2.162466 3.173003 4.157056 3.197046 4.585732 4.857082 5.235693 5.121189 0.000000 5.184631 4.576436 3.845104 5.762489 6.370060 6.843468 5.682065 4.474860 6.940320 7.742833 6.971471 7.282358 5.439279 5.988982 6.253699 5.091292 3.444632 4.109386 3.897465 2.166005 2.475016 2.496895 4.134594 5.165336 4.232025 5.589293 5.930725 6.195881 6.068074 1.100233 0.000000 4.344857 3.356710 2.514989 4.280242 5.499286 5.425333 3.991061 4.091630 5.204690 6.024410 5.199497 5.607251 5.345571 5.792819 6.120340 5.358126 2.824036 2.920212 2.356351 2.185416 3.087632 2.516071 3.617312 4.436185 3.188225 4.347711 4.634730 4.802183 5.065246 1.100808 1.775488 0.000000 3.494905 3.009140 2.526251 4.349294 4.690986 5.333554 4.603025 2.819153 5.956413 6.663992 6.246680 6.245915 3.936410 4.595161 4.652335 3.802151 2.801880 3.591927 3.282864 2.184929 2.546062 3.088831 2.952889 3.933403 2.614698 4.849547 4.879189 5.599007 5.407122 1.100687 1.784701 1.780252 0.000000 4.457953 4.105966 4.455810 5.077800 5.398606 5.524661 5.734844 4.006361 6.801973 7.545558 7.351322 6.580415 4.855863 5.882201 4.891314 4.791102 2.501047 3.835477 4.277113 2.922207 2.546600 3.902021 1.496178 2.209888 3.054531 4.385875 4.256311 5.464746 4.359799 3.570662 4.282455 4.343298 3.136019 0.000000 4.208842 4.045585 4.216471 5.261105 5.219989 5.848515 5.902157 3.463038 7.111537 7.820705 7.619750 7.053074 4.209344 5.230401 4.406852 3.963121 2.879305 4.236962 4.483678 2.794691 2.318602 3.844650 2.177283 3.092775 3.146217 5.060041 4.961101 6.087258 5.182709 3.055697 3.596816 3.961182 2.465108 1.101820 0.000000 4.357614 4.267609 4.837194 5.157721 5.108992 5.387437 6.021234 3.990693 7.038720 7.671619 7.719658 6.759016 4.648447 5.704413 4.440066 4.686358 3.401165 4.587444 4.969650 3.983314 3.638012 4.976344 2.132566 2.417555 3.277789 4.877320 4.523905 5.962838 4.828277 4.490024 5.224383 5.198001 3.881334 1.098904 1.771888 0.000000 5.563636 5.148696 5.428673 6.055301 6.505636 6.491236 6.612393 5.063995 7.607265 8.416716 8.086783 7.308942 5.847699 6.892749 5.868716 5.664878 2.831100 4.221189 4.865126 3.114964 2.460668 3.905619 2.178492 2.770366 4.075061 4.741910 4.792645 5.815936 4.480298 4.080868 4.646181 4.932490 3.863672 1.109079 1.776228 1.776869 0.000000 6.026429 4.638768 4.357932 4.798445 7.056441 5.619719 4.269702 6.170470 4.829179 5.913066 4.685183 4.681730 7.546180 8.174987 8.001303 7.705536 2.067348 1.101944 1.768323 2.577154 3.498706 2.228128 3.327411 3.603115 4.047858 2.148523 3.080993 2.413915 2.555318 3.407102 4.168114 3.127636 4.118594 4.559763 4.897269 5.423511 4.750880 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3791,.1338,-.0279;-1.0145,-.4538,-.2914;-.7407,-.2633,-1.3367;-.8083,-1.9004,.0616;-3.3602,-.4183,.398;-1.1991,-2.4605,1.0536;-.013,-2.4847,-.8415;-2.3473,1.4341,-.3332;.4082,-3.8149,-.5661;-.4539,-4.4951,-.5239;1.0727,-4.1009,-1.3878;.9503,-3.8624,.3893;-3.5509,2.1714,-.1565;-4.353,1.7614,-.7858;-3.8716,2.1484,.8942;-3.3255,3.1994,-.4582;2.295,1.0728,.187;2.6556,-.2762,-.2384;1.894,-.6903,-.9282;2.3243,2.0586,-.8826;2.3514,3.063,-.4351;3.2787,1.9367,-1.4195;1.3611,1.2278,1.2071;1.4457,.4783,1.9989;-.2866,.136,.3104;2.873,-1.2684,.8925;1.9372,-1.533,1.4059;3.2924,-2.1979,.4817;3.5783,-.8736,1.6395;1.1644,1.9665,-1.8724;1.2564,2.7559,-2.6333;1.1586,.9989,-2.3973;.1938,2.0836,-1.3668;.9422,2.599,1.6347;.4182,3.156,.8415;.255,2.5244,2.489;1.7986,3.2258,1.9571;3.5861,-.1877,-.822; 0.4744672 0.4148969 0.2667704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9422,-1.3523,-.2523;-.507,-.9685,-.5066;-.4156,-.5445,-1.5156;.5179,-2.0434,-.2783;-2.363,-2.4219,.106;.4967,-2.8747,.5936;1.538,-1.8982,-1.1302;-2.7248,-.29,-.4672;2.6432,-2.7774,-.9631;2.3343,-3.8214,-1.1121;3.3786,-2.4911,-1.7219;3.0771,-2.6711,.0413;-4.1222,-.4712,-.2752;-4.511,-1.2414,-.956;-4.3377,-.7665,.7613;-4.5885,.4945,-.4953;1.1914,2.1749,.4517;2.2793,1.4038,-.1402;1.8977,.7244,-.9276;.5802,3.1356,-.4517;.0198,3.8742,.1392;1.3921,3.6925,-.9461;.3921,1.5697,1.4148;.9306,.8936,2.0839;-.271,-.1372,.1905;3.0994,.5856,.8452;2.535,-.2632,1.2589;3.9789,.1723,.3307;3.4521,1.2075,1.6818;-.3359,2.5168,-1.5067;-.7703,3.3049,-2.1394;.2154,1.8267,-2.1638;-1.1595,1.9544,-1.0404;-.7879,2.2897,1.9881;-1.5652,2.5095,1.2377;-1.2544,1.6701,2.7669;-.5148,3.2556,2.4593;2.9417,2.1233,-.6477; 0.000000 1.507210 0.000000 2.139902 1.098324 0.000000 2.555446 1.502613 2.156124 0.000000 1.203976 2.435613 3.153851 2.930930 0.000000 2.996906 2.418932 3.272698 1.204842 2.936074 0.000000 3.630563 2.331445 2.407848 1.336997 4.125580 2.238114 0.000000 1.336847 2.319592 2.548839 3.691218 2.237127 4.264279 4.604131 0.000000 4.854148 3.661255 3.827189 2.350544 5.131452 2.653384 1.422077 5.937114 0.000000 5.012438 4.071724 4.296838 2.675100 5.050426 2.679989 2.081581 6.203362 1.098928 0.000000 5.636319 4.346681 4.269378 3.235503 6.025964 3.716740 2.022214 6.608417 1.094774 1.797888 0.000000 5.197938 4.005575 4.375468 2.654355 5.446139 2.646645 2.082849 6.292058 1.099262 1.790334 1.797855 0.000000 2.351383 3.656516 3.909353 4.899150 2.654282 5.278757 5.899616 1.422106 7.180714 7.321902 7.901576 7.534491 0.000000 2.665726 4.038323 4.191811 5.137302 2.671211 5.490506 6.087074 2.081961 7.317268 7.317025 8.024610 7.785696 1.098990 0.000000 2.666251 4.040106 4.540580 5.127172 2.658835 5.276760 6.275598 2.082725 7.466679 7.573502 8.287494 7.689271 1.099039 1.790119 0.000000 3.236111 4.335759 4.419722 5.706379 3.717518 6.196455 6.607778 2.022244 7.951242 8.181242 8.596121 8.310803 1.094786 1.797673 1.797752 0.000000 4.770314 3.699168 3.721233 4.333597 5.820981 5.099102 4.383256 4.717667 5.351140 6.301382 5.592824 5.216089 5.980333 6.794814 6.270472 6.093214 0.000000 5.042787 3.677738 3.598593 3.873579 6.020605 4.692708 3.526057 5.293093 4.276925 5.315130 4.345150 4.156206 6.671806 7.332834 7.021967 6.936808 1.458924 0.000000 4.417394 2.970831 2.703146 3.160052 5.396379 4.150895 2.654938 4.754813 3.580465 4.570477 3.628149 3.722757 6.172024 6.703437 6.629878 6.504616 2.122509 1.107758 0.000000 5.152056 4.246068 3.958141 5.182262 6.313467 6.101086 5.168918 4.760049 6.283433 7.205107 6.411266 6.339959 5.929016 6.732970 6.394067 5.804554 1.453472 2.446036 2.788580 0.000000 5.596375 4.913956 4.738504 5.953183 6.732066 6.780983 6.102303 5.024082 7.234768 8.133016 7.433885 7.224783 6.017583 6.920801 6.396235 5.749933 2.087572 3.359519 3.819148 1.099443 0.000000 6.086788 5.052241 4.641580 5.840432 7.252176 6.804450 5.595707 5.747899 6.589810 7.574617 6.541027 6.656549 6.942208 7.693486 7.458482 6.796890 2.073009 2.583583 3.010936 1.101704 1.759019 0.000000 4.094656 3.307996 3.702664 3.992097 5.023616 4.520858 4.451662 4.088442 5.442429 6.262758 5.937074 5.203868 5.234518 6.128872 5.315647 5.441544 1.390257 2.450994 2.910026 2.443622 2.660163 3.328735 0.000000 4.330704 3.499280 4.103280 3.791581 5.074734 4.075470 4.300454 4.612069 5.068908 5.866539 5.650936 4.635350 5.741000 6.588655 5.679876 6.105077 2.091369 2.650644 3.167447 3.402725 3.673603 4.150657 1.093083 0.000000 2.113191 1.110320 1.760042 2.115574 3.098995 2.871540 2.849264 2.545034 4.098111 4.696605 4.745316 4.201476 3.893614 4.528953 4.154543 4.417026 2.748149 2.997988 2.587572 3.442113 4.022264 4.327163 2.202732 2.468044 0.000000 5.511579 4.153167 4.382402 3.851981 6.279261 4.337128 3.536872 6.034089 3.845489 4.882428 4.016703 3.354489 7.383986 8.031183 7.559491 7.804391 2.514209 1.520895 2.146185 3.811940 4.560414 3.972022 2.936427 2.516494 3.508614 0.000000 4.849223 3.587236 4.059918 3.098479 5.475332 3.378891 3.061890 5.535841 3.357140 4.280516 3.815835 2.752137 6.834801 7.450382 6.909048 7.375296 2.898511 2.191364 2.482419 4.277799 4.969747 4.670831 2.824196 2.143071 3.005126 1.100107 0.000000 6.141973 4.703838 4.820161 4.154343 6.855659 4.634515 3.518378 6.766846 3.486879 4.553653 3.415654 2.996928 8.149173 8.702433 8.380535 8.613155 3.434468 2.151090 2.493910 4.576558 5.423636 4.551302 3.999238 3.589748 4.263458 1.099629 1.770977 0.000000 6.276279 5.019829 5.315226 4.797878 7.033577 5.155856 4.606144 6.709298 4.850696 5.860492 5.026928 4.227915 8.001105 8.738743 8.088606 8.360552 2.749509 2.175698 3.075427 4.064106 4.612086 4.162320 3.092940 2.572557 4.230050 1.100472 1.784098 1.781798 0.000000 4.373006 3.629963 3.062311 4.799229 5.576771 5.845669 4.811000 3.829495 6.099092 6.889003 6.238788 6.399865 4.978012 5.644302 5.651372 4.816310 2.506918 3.153599 2.921787 1.528172 2.162954 2.163926 3.156268 4.138956 3.150882 4.589348 4.859940 5.243124 5.121462 0.000000 5.159873 4.582334 3.915740 5.807523 6.354167 6.874731 5.780989 4.420378 7.073217 7.840834 7.140113 7.434390 5.382390 6.005190 6.141446 5.018010 3.440775 4.112299 3.904573 2.168186 2.478062 2.499996 4.122469 5.152090 4.186406 5.592606 5.933415 6.202413 6.068710 1.100115 0.000000 4.291274 3.328893 2.537896 4.315568 5.463588 5.457580 4.085725 4.000421 5.341727 6.123525 5.370734 5.769037 5.259447 5.762853 6.000952 5.256971 2.813230 2.921187 2.360815 2.185756 3.087774 2.519605 3.592150 4.407364 3.104206 4.348778 4.632859 4.808714 5.064376 1.100821 1.776834 0.000000 3.488287 3.042086 2.650268 4.401898 4.681366 5.360325 4.704024 2.795733 6.070992 6.750720 6.389163 6.365039 3.904751 4.631735 4.555307 3.766513 2.793108 3.597042 3.297261 2.183656 2.543226 3.088738 2.929752 3.905783 2.584455 4.854611 4.884057 5.608849 5.406921 1.100860 1.784145 1.780017 0.000000 4.428981 4.113185 4.521886 5.061308 5.312518 5.501414 5.715994 4.054011 6.793952 7.530268 7.347090 6.583081 4.884989 5.915916 4.842225 4.882076 2.508247 3.836942 4.261865 2.922312 2.565456 3.915358 1.496406 2.216161 3.064008 4.395555 4.253266 5.472926 4.386592 3.531221 4.250630 4.296391 3.069611 0.000000 4.156329 4.032177 4.269538 5.231210 5.122083 5.801323 5.887694 3.476773 7.106732 7.797934 7.629296 7.058337 4.208490 5.249620 4.318070 4.025314 2.885938 4.231006 4.457168 2.801585 2.362532 3.861903 2.178410 3.091334 3.126689 5.061022 4.949735 6.084635 5.202486 3.007107 3.559428 3.899529 2.379553 1.102635 0.000000 4.327041 4.270406 4.893650 5.118965 5.005424 5.333370 5.976458 4.057495 6.991775 7.621162 7.676560 6.710905 4.697222 5.739522 4.412108 4.810382 3.405387 4.583551 4.947589 3.984016 3.658696 4.988002 2.132802 2.417371 3.297102 4.881012 4.513410 5.963737 4.852050 4.452358 5.194096 5.147394 3.819040 1.099046 1.771871 0.000000 5.533794 5.161378 5.500064 6.053106 6.417826 6.487286 6.607661 5.100938 7.621279 8.423602 8.103462 7.339912 5.863449 6.917850 5.803062 5.740019 2.847751 4.241915 4.868064 3.112424 2.459896 3.927344 2.180740 2.794531 4.088743 4.774618 4.808796 5.850819 4.531651 4.038165 4.606071 4.893611 3.788994 1.108869 1.775517 1.776336 0.000000 6.007399 4.633910 4.375137 4.834501 7.026170 5.700738 4.286702 6.161664 4.919870 5.993671 4.757829 4.845488 7.534545 8.182857 7.957811 7.705872 2.067609 1.101810 1.767835 2.576843 3.496109 2.225560 3.325847 3.608072 4.016692 2.148972 3.081579 2.416482 2.554494 3.411121 4.171421 3.133610 4.123445 4.570030 4.900663 5.428806 4.783659 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3446,.2803,-.0325;-1.0337,-.3998,-.3337;-.778,-.2483,-1.391;-.9375,-1.8516,.0417;-3.3256,-.2066,.4677;-1.4167,-2.3683,1.0189;-.1476,-2.5008,-.8198;-2.2647,1.5653,-.3924;.131,-3.8653,-.5316;-.7935,-4.4594,-.5371;.8057,-4.2125,-1.3208;.616,-3.9648,.4498;-3.421,2.3655,-.1806;-4.2747,1.9729,-.7506;-3.6845,2.3944,.886;-3.1654,3.3705,-.5317;2.3748,.9389,.1896;2.6438,-.4129,-.2889;1.8451,-.7535,-.9768;2.4577,1.9635,-.838;2.566,2.9451,-.3549;3.3891,1.7962,-1.4022;1.4628,1.1109,1.2246;1.4893,.3222,1.981;-.2542,.1404,.2437;2.8185,-1.4592,.801;1.8773,-1.6809,1.3256;3.1691,-2.3986,.3497;3.5623,-1.1375,1.5454;1.271,1.9904,-1.8006;1.3991,2.7984,-2.5361;1.1815,1.0442,-2.3559;.3248,2.1583,-1.2636;1.0895,2.4827,1.6915;.5791,3.078,.9163;.4032,2.4065,2.5465;1.9644,3.0757,2.0267;3.5667,-.362,-.8885; 0.4736481 0.4147229 0.2653601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9183,-1.3901,-.2899;-.4921,-.9466,-.5045;-.4044,-.5043,-1.5062;.5588,-1.9978,-.2812;-2.3198,-2.5108,-.1093;.5961,-2.7738,.6401;1.53,-1.8948,-1.1937;-2.7173,-.32,-.3255;2.6569,-2.7472,-1.0303;2.3586,-3.8023,-1.1038;3.3505,-2.4953,-1.839;3.1362,-2.5766,-.0558;-4.1134,-.5515,-.1819;-4.4837,-1.2014,-.9871;-4.3329,-1.0203,.7875;-4.5934,.4306,-.2414;1.1896,2.1828,.4543;2.2654,1.3695,-.1044;1.8898,.73,-.9271;.6207,3.1374,-.4841;.0811,3.9113,.0808;1.4567,3.6512,-.9848;.35,1.62,1.4108;.8592,.9479,2.1069;-.2966,-.1216,.2084;2.9925,.4862,.8968;2.3643,-.3395,1.2635;3.8724,.038,.4132;3.3381,1.0681,1.7646;-.3075,2.5229,-1.5303;-.7148,3.3105,-2.1815;.225,1.8038,-2.1714;-1.1493,1.995,-1.0562;-.7942,2.4109,1.9637;-1.5535,2.6596,1.2044;-1.298,1.8311,2.7496;-.4697,3.3682,2.4198;2.9876,2.0649,-.5618; 0.000000 1.508928 0.000000 2.134502 1.098495 0.000000 2.550627 1.503165 2.158484 0.000000 1.203991 2.437860 3.105758 2.928995 0.000000 3.016943 2.415189 3.279959 1.205088 3.022149 0.000000 3.600425 2.337386 2.402750 1.336650 4.046802 2.237777 0.000000 1.335960 2.318591 2.603325 3.681018 2.237039 4.234651 4.612326 0.000000 4.829372 3.665413 3.824747 2.350482 5.066711 2.652867 1.422365 5.938853 0.000000 4.977251 4.079329 4.321202 2.678055 4.954181 2.684224 2.081644 6.204555 1.098946 0.000000 5.601969 4.352634 4.263142 3.235393 5.928256 3.716146 2.022643 6.621234 1.094726 1.797979 0.000000 5.197235 4.002936 4.351363 2.651196 5.456665 2.641045 2.083163 6.279228 1.099336 1.790342 1.797822 0.000000 2.352269 3.656994 3.938594 4.891954 2.657255 5.271984 5.888687 1.422459 7.167833 7.300944 7.888870 7.528211 0.000000 2.665116 4.028685 4.170812 5.153610 2.677259 5.561040 6.057117 2.082014 7.306141 7.320869 7.985918 7.798844 1.099016 0.000000 2.669729 4.052892 4.578207 5.101607 2.660531 5.233724 6.250113 2.083110 7.425891 7.489464 8.252794 7.676001 1.098883 1.790186 0.000000 3.236236 4.334269 4.474486 5.695953 3.720010 6.162487 6.618955 2.022420 7.955334 8.184785 8.615018 8.296059 1.094770 1.797620 1.797656 0.000000 4.793632 3.679734 3.688493 4.291409 5.887534 4.995431 4.411142 4.704858 5.353659 6.294075 5.640291 5.167353 6.000254 6.761391 6.392865 6.082510 0.000000 5.015333 3.623291 3.550245 3.779195 6.006686 4.528491 3.518906 5.265947 4.237650 5.268296 4.372964 4.041350 6.662225 7.275892 7.074157 6.924077 1.459741 0.000000 4.404854 2.943294 2.668735 3.103163 5.375099 4.050446 2.662676 4.763316 3.562307 4.559915 3.656199 3.639607 6.183492 6.659921 6.687654 6.526158 2.123460 1.107700 0.000000 5.194525 4.232934 3.918896 5.139602 6.378784 6.017194 5.162679 4.808402 6.250844 7.180801 6.404294 6.257926 6.009256 6.718076 6.591001 5.879797 1.454489 2.444347 2.757249 0.000000 5.678088 4.926504 4.717242 5.939467 6.858853 6.728213 6.118391 5.089200 7.225333 8.129605 7.444438 7.172603 6.130236 6.936657 6.656080 5.836928 2.087144 3.356562 3.795806 1.099671 0.000000 6.106462 5.016781 4.582998 5.763020 7.279986 6.682889 5.550355 5.798886 6.510113 7.508786 6.488074 6.516853 7.023794 7.670431 7.647433 6.894076 2.073287 2.575905 2.953657 1.101649 1.759454 0.000000 4.135095 3.311374 3.686610 3.999414 5.148052 4.467703 4.530990 4.023292 5.509409 6.305502 6.041518 5.246517 5.212921 6.088948 5.411993 5.346190 1.391590 2.455021 2.937502 2.442608 2.662924 3.330058 0.000000 4.350386 3.497834 4.093963 3.804042 5.194257 4.008999 4.407414 4.507264 5.169935 5.926361 5.799370 4.720694 5.675697 6.537506 5.707229 5.959245 2.089339 2.654238 3.211728 3.400615 3.673184 4.150127 1.093419 0.000000 2.118433 1.107759 1.760125 2.119349 3.146863 2.831517 2.906312 2.486837 4.141409 4.724335 4.809098 4.228602 3.860765 4.486360 4.175529 4.355444 2.753032 2.980706 2.606642 3.455699 4.052553 4.327977 2.212928 2.466566 0.000000 5.389338 4.019838 4.277224 3.671594 6.181761 4.054095 3.489694 5.894512 3.779056 4.774463 4.062259 3.210764 7.261807 7.892413 7.479461 7.670963 2.514885 1.520285 2.145304 3.815939 4.568778 3.989532 2.921013 2.495697 3.414815 0.000000 4.675254 3.413754 3.919728 2.897564 5.342282 3.072615 3.025343 5.324274 3.338299 4.194665 3.904512 2.709466 6.640395 7.259712 6.748537 7.160109 2.897677 2.191180 2.483498 4.264152 4.968014 4.669456 2.814036 2.152745 2.870693 1.100314 0.000000 6.005550 4.567367 4.719058 3.950516 6.716582 4.323372 3.435759 6.640606 3.364319 4.397857 3.429622 2.756510 8.029605 8.562781 8.281713 8.500105 3.434969 2.150142 2.491231 4.580935 5.430196 4.565612 3.988111 3.574368 4.177021 1.099545 1.771926 0.000000 6.155773 4.886532 5.213148 4.616181 6.952056 4.852073 4.560591 6.554578 4.778274 5.736531 5.067880 4.079035 7.869957 8.596647 8.009972 8.205981 2.752347 2.175894 3.075288 4.089377 4.639738 4.215593 3.059120 2.505298 4.128856 1.100482 1.783397 1.781229 0.000000 4.409673 3.622636 3.028855 4.769436 5.604126 5.794982 4.796409 3.916685 6.067240 6.877348 6.217604 6.327596 5.074945 5.621874 5.842075 4.940389 2.509088 3.159656 2.899341 1.527639 2.162054 2.164040 3.146033 4.131713 3.164863 4.574821 4.810080 5.236726 5.124746 0.000000 5.207999 4.580926 3.886581 5.780295 6.384184 6.833647 5.754138 4.542629 7.027760 7.823005 7.095888 7.348974 5.519493 5.999042 6.376652 5.205911 3.441750 4.118669 3.875055 2.166669 2.472310 2.502665 4.110481 5.142927 4.203082 5.585393 5.888211 6.203528 6.084869 1.100139 0.000000 4.282061 3.295135 2.483236 4.258776 5.417064 5.384899 4.042126 4.071295 5.284703 6.092688 5.325585 5.669176 5.322434 5.710170 6.124193 5.369165 2.822827 2.936752 2.339381 2.186778 3.087861 2.517474 3.589136 4.408996 3.105322 4.336964 4.579190 4.806427 5.071957 1.100768 1.775795 0.000000 3.554991 3.064182 2.646525 4.411472 4.750666 5.354013 4.725291 2.889924 6.080836 6.776174 6.405016 6.345599 4.004389 4.619484 4.756714 3.869463 2.790573 3.599650 3.294369 2.182937 2.545368 3.088585 2.911128 3.890469 2.608902 4.821336 4.814177 5.586278 5.380768 1.100936 1.784862 1.780229 0.000000 4.559632 4.178045 4.548709 5.129062 5.554097 5.528702 5.823278 4.049242 6.890635 7.612757 7.463929 6.663542 4.939270 5.947098 5.067430 4.818447 2.503198 3.837025 4.287911 2.919138 2.561726 3.911344 1.496844 2.212405 3.121261 4.379734 4.246365 5.460053 4.349589 3.529474 4.242383 4.301933 3.068966 0.000000 4.332008 4.129334 4.321844 5.325452 5.389420 5.870361 6.000144 3.545828 7.207995 7.898638 7.738525 7.141426 4.334289 5.319371 4.630358 4.037256 2.883555 4.238098 4.485880 2.794049 2.345491 3.851978 2.178705 3.092797 3.210436 5.048210 4.934306 6.077766 5.174397 3.008325 3.548483 3.910522 2.390700 1.102159 0.000000 4.472080 4.353629 4.936036 5.224388 5.298063 5.407705 6.118001 4.012179 7.133749 7.743056 7.834650 6.852833 4.711328 5.771243 4.603339 4.665458 3.403002 4.588691 4.989258 3.980508 3.653944 4.984664 2.133771 2.417983 3.357606 4.863133 4.509211 5.950399 4.800621 4.447109 5.181115 5.151386 3.812168 1.098915 1.771713 0.000000 5.664093 5.212359 5.514844 6.094800 6.661904 6.482811 6.689887 5.117655 7.686115 8.475269 8.192125 7.380498 5.950533 6.971322 6.070171 5.719744 2.832238 4.224532 4.871206 3.110402 2.463529 3.922038 2.178499 2.778725 4.135003 4.755189 4.807837 5.828372 4.496534 4.042725 4.608107 4.899876 3.798613 1.108869 1.775867 1.776889 0.000000 6.006672 4.602319 4.358799 4.741704 7.022147 5.529633 4.266505 6.187869 4.846174 5.925705 4.749579 4.671419 7.577262 8.165189 8.057866 7.761785 2.068612 1.102051 1.766599 2.599754 3.502887 2.244740 3.323549 3.591663 4.019934 2.149423 3.082399 2.416965 2.555104 3.464930 4.228800 3.207977 4.166979 4.560726 4.908700 5.420949 4.747758 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3246,.4731,-.0578;-1.0491,-.2894,-.3199;-.7726,-.1672,-1.3759;-1.0636,-1.7402,.0732;-3.3891,.0278,.2858;-1.5032,-2.1881,1.102;-.4168,-2.4804,-.8325;-2.1045,1.7744,-.2652;-.2421,-3.8588,-.5279;-1.2147,-4.3634,-.444;.3323,-4.2846,-1.3568;.309,-3.9824,.4153;-3.2138,2.6503,-.1051;-4.0183,2.3896,-.8069;-3.603,2.6025,.9214;-2.8409,3.6572,-.3189;2.4576,.7109,.1733;2.5516,-.6853,-.2422;1.7491,-.9372,-.9629;2.6598,1.6647,-.9059;2.9055,2.6446,-.4716;3.5521,1.3471,-1.4686;1.5742,1.0494,1.1939;1.5099,.3028,1.9901;-.2474,.2066,.2619;2.5157,-1.699,.8902;1.5274,-1.7587,1.3702;2.7464,-2.6972,.491;3.2608,-1.4591,1.6638;1.4736,1.8068,-1.858;1.6956,2.5624,-2.6261;1.2548,.8605,-2.376;.5645,2.1161,-1.3196;1.4164,2.4796,1.6063;.9975,3.1148,.8089;.7334,2.543,2.4649;2.3755,2.9422,1.9157;3.5013,-.7924,-.791; 0.4746536 0.4155731 0.2662290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8886,-1.3939,-.3106;-.4733,-.9164,-.5178;-.3916,-.4856,-1.5247;.58,-1.9646,-.2892;-2.2551,-2.5366,-.2113;.6426,-2.6876,.6736;1.5025,-1.9431,-1.2527;-2.7149,-.3479,-.26;2.6143,-2.8163,-1.0929;2.2858,-3.8648,-1.0939;3.2761,-2.6279,-1.9443;3.1405,-2.6065,-.1511;-4.1035,-.6289,-.1294;-4.4587,-1.2293,-.9787;-4.3049,-1.1723,.8041;-4.6111,.3409,-.1164;1.1865,2.197,.4605;2.2743,1.3776,-.0674;1.921,.7425,-.9036;.6432,3.1536,-.4929;.117,3.9436,.0636;1.4949,3.6447,-.989;.324,1.6484,1.4061;.8141,.9742,2.1134;-.288,-.0879,.1993;2.9671,.4909,.9549;2.3197,-.3225,1.3155;3.8519,.0299,.4932;3.3021,1.0733,1.8264;-.2915,2.5582,-1.5455;-.6747,3.353,-2.2025;.2272,1.8243,-2.1808;-1.1508,2.0551,-1.0765;-.8102,2.4643,1.9419;-1.5458,2.7416,1.1691;-1.3461,1.8891,2.7097;-.47,3.4077,2.415;3.0149,2.0682,-.502; 0.000000 1.508027 0.000000 2.130746 1.098306 0.000000 2.533803 1.503431 2.158306 0.000000 1.204159 2.427739 3.066666 2.893231 0.000000 3.008272 2.408667 3.278927 1.205625 3.033592 0.000000 3.562104 2.344715 2.405435 1.334089 3.944103 2.236976 0.000000 1.333898 2.326924 2.648767 3.670250 2.236975 4.197475 4.616938 0.000000 4.786590 3.670588 3.828090 2.347291 4.956455 2.650390 1.422698 5.931837 0.000000 4.913750 4.078916 4.332863 2.677367 4.812781 2.685166 2.081297 6.170161 1.098843 0.000000 5.555774 4.361456 4.268288 3.232472 5.797101 3.713830 2.023182 6.627799 1.094737 1.798332 0.000000 5.175648 4.006185 4.342871 2.643303 5.396329 2.631701 2.082390 6.276777 1.098986 1.789666 1.798447 0.000000 2.350244 3.662259 3.968056 4.872828 2.657533 5.235331 5.866483 1.422751 7.130324 7.226640 7.858049 7.509048 0.000000 2.660579 4.024195 4.170424 5.138510 2.674652 5.557002 6.009998 2.081848 7.249741 7.242049 7.919363 7.767134 1.099047 0.000000 2.670208 4.061296 4.605276 5.068011 2.663458 5.176009 6.208841 2.083260 7.360454 7.368125 8.194181 7.642131 1.098736 1.790330 0.000000 3.234078 4.343278 4.524466 5.682687 3.720203 6.115392 6.624507 2.022586 7.945329 8.137039 8.623484 8.293086 1.094727 1.797870 1.797433 0.000000 4.790072 3.661244 3.691540 4.271849 5.890849 4.919342 4.491679 4.713414 5.439147 6.353774 5.781828 5.221594 6.026377 6.758581 6.451692 6.114734 0.000000 5.007013 3.607551 3.564053 3.753742 5.988084 4.442663 3.609433 5.282683 4.330823 5.342052 4.535528 4.078005 6.686276 7.277349 7.109625 6.963224 1.460610 0.000000 4.407799 2.938216 2.691107 3.082887 5.354552 3.985845 2.740320 4.805692 3.630564 4.625641 3.778745 3.642587 6.226926 6.677879 6.733785 6.591652 2.125082 1.107941 0.000000 5.207914 4.220392 3.921564 5.122646 6.391965 5.956503 5.224167 4.857093 6.315403 7.233095 6.516496 6.287382 6.080315 6.743491 6.699118 5.971660 1.455794 2.448608 2.759530 0.000000 5.714081 4.930082 4.732706 5.936808 6.906147 6.679883 6.189125 5.151822 7.298597 8.186273 7.562831 7.217372 6.225543 6.984398 6.802422 5.947000 2.086160 3.354894 3.799615 1.100293 0.000000 6.107030 4.989948 4.572207 5.726409 7.271590 6.602191 5.594065 5.847658 6.558064 7.551832 6.590244 6.518219 7.095425 7.694258 7.749585 6.997183 2.071825 2.568410 2.934625 1.101284 1.759536 0.000000 4.135023 3.303824 3.695368 3.999214 5.175145 4.408994 4.621375 3.999552 5.605719 6.363583 6.182856 5.334938 5.210260 6.069823 5.453910 5.327590 1.392399 2.459281 2.950569 2.444071 2.667000 3.330590 0.000000 4.334582 3.486382 4.101327 3.803143 5.210569 3.938405 4.507218 4.453710 5.280965 5.989088 5.958348 4.833314 5.637678 6.497644 5.703141 5.899735 2.089463 2.655303 3.221990 3.401763 3.674962 4.149770 1.093256 0.000000 2.127732 1.111201 1.772271 2.124611 3.167603 2.801671 2.959006 2.483579 4.187726 4.749948 4.873384 4.268525 3.867597 4.481581 4.204337 4.355764 2.731884 2.963876 2.604942 3.442914 4.054083 4.303920 2.201381 2.450916 0.000000 5.360215 3.998159 4.287551 3.643600 6.147930 3.947800 3.597655 5.870672 3.905836 4.861566 4.269464 3.293510 7.240367 7.863858 7.461249 7.655047 2.515076 1.520276 2.147466 3.819228 4.564918 3.986577 2.920501 2.492153 3.391461 0.000000 4.637027 3.393249 3.929983 2.880674 5.306789 2.969559 3.144818 5.275423 3.479407 4.284285 4.105662 2.835722 6.590820 7.213330 6.698384 7.108217 2.891838 2.191966 2.493479 4.261925 4.961705 4.661537 2.806330 2.141173 2.846280 1.100351 0.000000 5.968804 4.541403 4.727066 3.910961 6.661703 4.209088 3.529952 6.620640 3.485381 4.487832 3.651972 2.805631 8.006860 8.533339 8.250727 8.490659 3.435386 2.149295 2.487397 4.585395 5.426906 4.562857 3.987377 3.569976 4.152034 1.099377 1.774258 0.000000 6.131678 4.869019 5.225288 4.595080 6.932972 4.748282 4.670991 6.525146 4.911641 5.826394 5.283756 4.180617 7.846380 8.567414 7.997113 8.181095 2.757536 2.176046 3.077269 4.095900 4.635823 4.219550 3.062114 2.506432 4.109171 1.100391 1.781689 1.779997 0.000000 4.437854 3.627982 3.045488 4.774312 5.620747 5.771967 4.854514 3.996341 6.126487 6.935581 6.307408 6.355837 5.166644 5.659671 5.961876 5.061409 2.517761 3.187821 2.933324 1.528411 2.162204 2.163669 3.149348 4.137560 3.169592 4.598304 4.827239 5.264681 5.146707 0.000000 5.252165 4.594179 3.908159 5.788950 6.414789 6.818784 5.804380 4.651042 7.078713 7.879733 7.172634 7.367380 5.648880 6.067418 6.534188 5.377738 3.448511 4.142171 3.903808 2.167804 2.471998 2.502973 4.113995 5.148089 4.214010 5.605661 5.903547 6.228970 6.102771 1.100062 0.000000 4.281461 3.281444 2.479698 4.249579 5.390577 5.355146 4.084300 4.130832 5.330760 6.147021 5.401350 5.677896 5.383436 5.720774 6.199085 5.465501 2.834710 2.976033 2.381325 2.188332 3.088746 2.518157 3.592480 4.416728 3.096257 4.372374 4.605585 4.848590 5.106502 1.100566 1.774981 0.000000 3.609182 3.098536 2.689235 4.446731 4.801205 5.363965 4.801698 2.981197 6.156785 6.845122 6.502388 6.403187 4.101151 4.662522 4.888843 3.979249 2.800948 3.634344 3.344950 2.183007 2.544287 3.087752 2.916098 3.899358 2.639015 4.850781 4.839280 5.620690 5.405433 1.100626 1.782991 1.780839 0.000000 4.595888 4.194356 4.571029 5.150314 5.633181 5.501035 5.914319 4.047829 6.987262 7.672015 7.598149 6.760276 4.970297 5.956825 5.170260 4.815831 2.500531 3.838267 4.303622 2.918168 2.564387 3.911190 1.496394 2.211001 3.134230 4.374529 4.237321 5.455326 4.342757 3.526987 4.240789 4.299084 3.064992 0.000000 4.405636 4.168602 4.359325 5.366050 5.501675 5.874636 6.091303 3.599278 7.301609 7.965437 7.859820 7.232300 4.425917 5.372760 4.802541 4.100305 2.874710 4.240580 4.506834 2.779131 2.330600 3.836539 2.178844 3.095961 3.244860 5.047544 4.934793 6.078287 5.168887 2.995978 3.535609 3.899573 2.381237 1.102329 0.000000 4.493831 4.364543 4.947759 5.249214 5.380071 5.389524 6.204890 3.961973 7.230848 7.795280 7.964212 6.965901 4.690847 5.746020 4.664485 4.587376 3.401079 4.591400 5.004459 3.976516 3.655598 4.983383 2.132264 2.420613 3.366081 4.861876 4.502548 5.948852 4.801225 4.434668 5.169474 5.137704 3.794861 1.098870 1.772006 0.000000 5.700597 5.224858 5.539416 6.105490 6.739353 6.436078 6.780394 5.128401 7.781778 8.532122 8.334623 7.469305 5.997582 6.994931 6.186893 5.741311 2.833655 4.220707 4.881944 3.124033 2.482117 3.937561 2.177918 2.768034 4.142734 4.738444 4.785955 5.812194 4.474863 4.054494 4.622393 4.910624 3.805759 1.108896 1.775745 1.777816 0.000000 6.005640 4.590842 4.378647 4.715763 7.004446 5.443136 4.352255 6.223143 4.936404 6.006967 4.919595 4.689523 7.621395 8.182688 8.110880 7.828768 2.070357 1.102003 1.765133 2.608324 3.497850 2.243451 3.325382 3.588991 4.006319 2.147738 3.082562 2.417815 2.548235 3.501688 4.260977 3.263350 4.205172 4.556465 4.903710 5.419014 4.737888 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2357,.747,-.067;-1.0507,-.1492,-.3253;-.7808,-.0773,-1.3875;-1.2476,-1.581,.0887;-3.3543,.3984,.211;-1.6728,-1.9425,1.1574;-.809,-2.4217,-.8497;-1.8738,2.0238,-.2015;-.8397,-3.8079,-.5311;-1.8728,-4.1441,-.3668;-.406,-4.3291,-1.3906;-.2484,-4.0116,.3726;-2.895,3.0028,-.0502;-3.6882,2.8535,-.7961;-3.3341,2.9555,.9559;-2.4124,3.9733,-.2039;2.5364,.4003,.1603;2.4506,-1.0104,-.2086;1.6322,-1.1798,-.936;2.8691,1.287,-.9453;3.2632,2.2283,-.5339;3.7002,.8244,-1.5004;1.7081,.8874,1.168;1.5405,.1793,1.9839;-.1902,.2547,.2501;2.2698,-1.9707,.956;1.2831,-1.8738,1.4334;2.3607,-3.0035,.5906;3.0395,-1.8129,1.7264;1.7162,1.5885,-1.9023;2.0491,2.2845,-2.6865;1.3531,.6769,-2.4007;.8678,2.0473,-1.3722;1.7649,2.3346,1.5445;1.4626,3.0065,.7246;1.0843,2.5222,2.3866;2.7784,2.6522,1.8632;3.3842,-1.2615,-.7374; 0.4750939 0.4119049 0.2656428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9071,-1.3809,-.3199;-.4888,-.9137,-.5285;-.3957,-.499,-1.5413;.5602,-1.9601,-.2704;-2.2721,-2.52,-.1763;.5948,-2.6874,.6909;1.5106,-1.9333,-1.205;-2.7366,-.3372,-.3221;2.6219,-2.8016,-1.015;2.2986,-3.8517,-1.0246;3.3053,-2.6103,-1.8485;3.1216,-2.5888,-.0597;-4.1249,-.6169,-.1831;-4.4749,-1.2583,-1.0039;-4.3271,-1.1163,.7746;-4.6362,.3504,-.2175;1.1881,2.1803,.4514;2.2675,1.3723,-.1075;1.8948,.7273,-.928;.6304,3.1531,-.4754;.1036,3.9277,.1016;1.4738,3.6605,-.9698;.3488,1.6227,1.4112;.8491,.9304,2.0929;-.301,-.0767,.1787;3.008,.5023,.8956;2.3861,-.318,1.283;3.8817,.0506,.4046;3.366,1.0954,1.7508;-.3071,2.5712,-1.5332;-.7012,3.3752,-2.1723;.2145,1.8537,-2.1846;-1.1593,2.0515,-1.0697;-.7812,2.4224,1.9778;-1.5302,2.709,1.2211;-1.3024,1.8296,2.7425;-.4423,3.36,2.4637;2.9833,2.0707,-.5705; 0.000000 1.507831 0.000000 2.133985 1.098353 0.000000 2.534888 1.503945 2.159578 0.000000 1.204764 2.425817 3.077098 2.888648 0.000000 2.998096 2.409814 3.279201 1.205955 2.999890 0.000000 3.573393 2.344010 2.409148 1.333215 3.963717 2.236520 0.000000 1.333203 2.329793 2.644357 3.674999 2.236501 4.200992 4.622303 0.000000 4.797271 3.671101 3.832076 2.348035 4.973341 2.651889 1.423091 5.938642 0.000000 4.928436 4.080081 4.332059 2.677486 4.835707 2.683530 2.081818 6.180518 1.098813 0.000000 5.569313 4.360666 4.271898 3.232446 5.823366 3.715024 2.023229 6.633376 1.094657 1.798185 0.000000 5.178310 4.007533 4.351303 2.645832 5.395404 2.637764 2.082553 6.281511 1.098961 1.789800 1.798388 0.000000 2.349609 3.664512 3.970560 4.874571 2.656036 5.227426 5.876655 1.422952 7.140296 7.241030 7.871098 7.510959 0.000000 2.660106 4.029126 4.183883 5.136393 2.670034 5.533229 6.026724 2.082053 7.262661 7.252993 7.941788 7.769699 1.098970 0.000000 2.669140 4.058585 4.604384 5.068516 2.664184 5.167289 6.218103 2.083107 7.371029 7.390500 8.207694 7.638562 1.098766 1.790287 0.000000 3.233529 4.346952 4.522794 5.687160 3.718889 6.116959 6.631208 2.022887 7.953067 8.148640 8.630926 8.297419 1.094730 1.797904 1.797498 0.000000 4.781034 3.653164 3.695755 4.249549 5.870354 4.909648 4.446292 4.726527 5.387551 6.308499 5.720306 5.171450 6.037833 6.783236 6.433536 6.141594 0.000000 5.005333 3.605625 3.556781 3.747896 5.980273 4.462870 3.564347 5.292457 4.286114 5.304012 4.468691 4.052420 6.695196 7.292738 7.103574 6.979825 1.459566 0.000000 4.389670 2.921306 2.669582 3.071760 5.336055 3.996386 2.702386 4.790689 3.604024 4.597753 3.738439 3.640745 6.212785 6.672459 6.708967 6.580372 2.124506 1.108224 0.000000 5.198100 4.218336 3.940431 5.117798 6.379519 5.955955 5.213273 4.852019 6.302042 7.221624 6.500549 6.272820 6.075424 6.767814 6.660829 5.971444 1.454782 2.446801 2.772798 0.000000 5.692285 4.918083 4.748113 5.917207 6.877111 6.659481 6.167497 5.141550 7.271339 8.161233 7.536528 7.183251 6.214065 7.005668 6.747280 5.946797 2.086134 3.355058 3.809405 1.100225 0.000000 6.104780 4.996957 4.595991 5.737133 7.270482 6.620145 5.598808 5.841930 6.563418 7.557524 6.591583 6.526616 7.089423 7.718945 7.714301 6.989571 2.071728 2.570817 2.963570 1.101432 1.759745 0.000000 4.136169 3.301169 3.711276 3.963486 5.152857 4.376850 4.565036 4.045404 5.534287 6.301126 6.106147 5.252498 5.250837 6.115643 5.456333 5.396450 1.391651 2.459839 2.943455 2.445540 2.662347 3.329711 0.000000 4.331395 3.473148 4.098848 3.744837 5.176596 3.888318 4.417535 4.505167 5.170102 5.889678 5.839871 4.709824 5.684605 6.536508 5.720174 5.980239 2.090891 2.655010 3.203213 3.403603 3.674899 4.150103 1.092866 0.000000 2.128220 1.111801 1.773667 2.119108 3.159317 2.807271 2.939965 2.500187 4.170555 4.738828 4.851189 4.252243 3.878744 4.496240 4.200646 4.374172 2.717744 2.962935 2.587060 3.424453 4.025529 4.293627 2.197561 2.449723 0.000000 5.402109 4.032470 4.304268 3.662637 6.177647 4.004982 3.547841 5.931981 3.836067 4.811224 4.160154 3.237326 7.300280 7.918443 7.512564 7.726327 2.514959 1.520375 2.148315 3.815718 4.560656 3.975870 2.931321 2.505511 3.434929 0.000000 4.704371 3.449851 3.968405 2.905794 5.355144 3.028788 3.092938 5.368327 3.391920 4.221372 3.988268 2.738683 6.680654 7.292960 6.779592 7.211857 2.892801 2.192008 2.494493 4.268863 4.963015 4.662140 2.816620 2.139301 2.915159 1.099897 0.000000 6.007107 4.571877 4.731337 3.940964 6.694434 4.287483 3.485573 6.669435 3.425992 4.447105 3.533998 2.785588 8.055850 8.574991 8.299631 8.545902 3.434185 2.148277 2.486285 4.579503 5.422061 4.551795 3.995834 3.580670 4.190777 1.099340 1.773254 0.000000 6.182719 4.908270 5.246971 4.614517 6.969464 4.807544 4.620851 6.602365 4.836292 5.771964 5.166285 4.112225 7.923696 8.637591 8.064040 8.274340 2.758382 2.176387 3.078247 4.083393 4.624441 4.190669 3.081738 2.545396 4.158380 1.100542 1.782306 1.780360 0.000000 4.432997 3.631442 3.071560 4.783310 5.623464 5.780468 4.868500 3.978455 6.141259 6.950017 6.324329 6.368145 5.153877 5.684692 5.923165 5.040221 2.515405 3.177866 2.935174 1.528498 2.163624 2.162291 3.162174 4.144613 3.153131 4.601064 4.851000 5.258879 5.143415 0.000000 5.244645 4.598062 3.937166 5.802932 6.419176 6.828856 5.831589 4.620413 7.108804 7.908500 7.209909 7.392296 5.622819 6.088973 6.481130 5.334316 3.446874 4.133766 3.911431 2.168317 2.474553 2.501557 4.124919 5.154831 4.195601 5.605683 5.925383 6.220702 6.093452 1.100040 0.000000 4.294332 3.300927 2.514305 4.281271 5.417229 5.388477 4.120786 4.120465 5.369893 6.183964 5.439994 5.718634 5.379637 5.750569 6.180942 5.445964 2.829007 2.959921 2.381540 2.186918 3.088768 2.515144 3.605737 4.421826 3.094786 4.372422 4.632166 4.837836 5.098500 1.100565 1.775804 0.000000 3.592043 3.087873 2.703802 4.437155 4.789091 5.351069 4.798387 2.958498 6.152446 6.841524 6.501597 6.393594 4.086738 4.685336 4.844732 3.963446 2.800139 3.623541 3.331856 2.183917 2.546964 3.087353 2.934796 3.910578 2.612347 4.860938 4.870253 5.620437 5.417342 1.100494 1.782632 1.780250 0.000000 4.583942 4.182942 4.589941 5.104908 5.593827 5.446081 5.861261 4.090044 6.915795 7.606817 7.527802 6.670451 5.008694 6.006812 5.152053 4.896300 2.503353 3.840037 4.298624 2.923122 2.562969 3.912255 1.495775 2.212958 3.116525 4.383592 4.245463 5.462911 4.360259 3.545967 4.258794 4.317454 3.093196 0.000000 4.386843 4.155745 4.382904 5.328704 5.463175 5.823939 6.056676 3.621633 7.253084 7.921226 7.816624 7.165629 4.445888 5.418648 4.759716 4.156918 2.874281 4.239683 4.503006 2.782744 2.325490 3.837884 2.178694 3.095883 3.218339 5.056765 4.950124 6.084674 5.182404 3.016843 3.556201 3.921064 2.412065 1.102569 0.000000 4.477877 4.345943 4.959372 5.187319 5.327205 5.311452 6.136319 4.017893 7.139089 7.709379 7.875277 6.851666 4.744540 5.799621 4.658314 4.697242 3.402163 4.590827 4.990938 3.980193 3.654166 4.983949 2.131046 2.420601 3.348051 4.873585 4.510716 5.958636 4.828694 4.452169 5.187018 5.155349 3.821324 1.098995 1.771909 0.000000 5.689534 5.217323 5.561881 6.064965 6.700234 6.386682 6.729920 5.166613 7.710767 8.466937 8.263384 7.379458 6.031833 7.043827 6.162992 5.816862 2.845903 4.231421 4.888436 3.135557 2.489909 3.943355 2.179819 2.776336 4.129403 4.746535 4.787585 5.821433 4.487731 4.076211 4.643218 4.930207 3.835540 1.109089 1.775205 1.777554 0.000000 5.991075 4.578644 4.354747 4.712657 6.989267 5.471397 4.313176 6.211066 4.905864 5.979138 4.862985 4.689455 7.609187 8.178927 8.087561 7.819267 2.068563 1.102023 1.765608 2.591715 3.491859 2.228318 3.326964 3.598471 3.994926 2.147123 3.081938 2.416449 2.546821 3.464713 4.224063 3.212279 4.172589 4.559507 4.897899 5.422282 4.754292 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2949,.5629,-.0728;-1.0406,-.2297,-.3412;-.7832,-.1396,-1.4051;-1.1075,-1.6713,.0823;-3.3694,.1183,.2422;-1.5209,-2.0653,1.1445;-.5702,-2.4715,-.8388;-2.0576,1.864,-.2414;-.4707,-3.8524,-.5096;-1.4686,-4.2873,-.3594;.0262,-4.3338,-1.3579;.1226,-3.9915,.4049;-3.1598,2.7475,-.0704;-3.9605,2.5109,-.785;-3.5582,2.6794,.9513;-2.7751,3.7553,-.2571;2.4802,.6048,.1617;2.5199,-.7923,-.2587;1.7017,-1.0142,-.9724;2.7386,1.5566,-.9078;3.0376,2.5164,-.4606;3.6145,1.1943,-1.4686;1.6215,.981,1.1902;1.5078,.2278,1.9738;-.2126,.2439,.2299;2.4665,-1.8078,.8716;1.4895,-1.8264,1.3766;2.6455,-2.8122,.4621;3.2401,-1.6048,1.6276;1.5714,1.7775,-1.8696;1.8429,2.5269,-2.6277;1.3033,.8506,-2.3991;.677,2.1351,-1.3374;1.5434,2.4118,1.619;1.1826,3.083,.8222;.8447,2.504,2.4623;2.5207,2.8127,1.9569;3.4587,-.9315,-.8189; 0.4761331 0.4123263 0.2658607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8939,-1.3867,-.3574;-.4877,-.883,-.5626;-.3958,-.4999,-1.5882;.5734,-1.9064,-.2619;-2.2271,-2.5435,-.2935;.6309,-2.5566,.753;1.4953,-1.9577,-1.2204;-2.7469,-.3678,-.2809;2.6097,-2.8148,-.9952;2.2829,-3.8607,-.9152;3.2698,-2.691,-1.8595;3.1353,-2.5311,-.0729;-4.1281,-.6904,-.1606;-4.4645,-1.2816,-1.0237;-4.3144,-1.2601,.7602;-4.6627,.2643,-.1267;1.1897,2.1792,.4486;2.2566,1.3571,-.1114;1.8786,.7277,-.942;.6544,3.1688,-.4728;.1466,3.953,.1085;1.5078,3.6587,-.9677;.3389,1.6374,1.4074;.8189,.9186,2.0759;-.3215,-.0289,.1275;2.9746,.4648,.8883;2.3344,-.3437,1.2704;3.8391,-.0022,.3954;3.3444,1.0447,1.7476;-.2985,2.6118,-1.5302;-.6799,3.4268,-2.163;.2068,1.8878,-2.1871;-1.1589,2.106,-1.0661;-.7656,2.4618,1.987;-1.5031,2.7879,1.2349;-1.3079,1.8706,2.7381;-.3992,3.3788,2.4926;2.9884,2.0464,-.5631; 0.000000 1.507763 0.000000 2.132066 1.098687 0.000000 2.523269 1.504514 2.162574 0.000000 1.205562 2.419787 3.034191 2.872257 0.000000 2.996080 2.404767 3.281077 1.206674 3.043652 0.000000 3.543685 2.349420 2.415910 1.330928 3.880559 2.236138 0.000000 1.330957 2.334273 2.693331 3.659479 2.236953 4.155634 4.626703 0.000000 4.767454 3.675900 3.839669 2.347196 4.894950 2.652990 1.423777 5.932145 0.000000 4.886434 4.082461 4.350057 2.677360 4.739325 2.685559 2.082025 6.156337 1.098718 0.000000 5.533654 4.366805 4.279120 3.230850 5.717507 3.715735 2.023584 6.639960 1.094540 1.798326 0.000000 5.165643 4.010234 4.346354 2.643748 5.366987 2.637180 2.082153 6.270829 1.098828 1.789924 1.798760 0.000000 2.348446 3.667656 4.000582 4.857287 2.658107 5.192872 5.861070 1.423512 7.113890 7.191709 7.849685 7.493564 0.000000 2.657616 4.023269 4.181387 5.133346 2.670501 5.544886 6.001252 2.082509 7.238474 7.224298 7.905956 7.760324 1.098883 0.000000 2.669042 4.066437 4.631238 5.035183 2.667299 5.112477 6.177565 2.082575 7.310375 7.286568 8.150477 7.603159 1.098663 1.790345 0.000000 3.231844 4.351653 4.574493 5.669781 3.720686 6.062457 6.637299 2.023253 7.944911 8.116474 8.640579 8.284054 1.094683 1.798189 1.797643 0.000000 4.782719 3.635057 3.720239 4.192503 5.876248 4.778432 4.471368 4.745182 5.388947 6.287715 5.776904 5.122964 6.073368 6.790816 6.497807 6.184542 0.000000 4.981508 3.571063 3.558692 3.675054 5.945714 4.325173 3.577301 5.295156 4.279008 5.279362 4.524254 3.986453 6.705162 7.277881 7.126502 7.005017 1.458671 0.000000 4.363977 2.887490 2.664099 3.017413 5.289466 3.900867 2.726903 4.799175 3.617556 4.606287 3.803276 3.599315 6.221107 6.654207 6.723225 6.608103 2.124850 1.108498 0.000000 5.221090 4.210680 3.975747 5.080253 6.400476 5.855245 5.248554 4.910521 6.316604 7.229227 6.565107 6.229331 6.153325 6.805303 6.769329 6.068502 1.454234 2.445429 2.770868 0.000000 5.735230 4.923377 4.795957 5.886561 6.928266 6.559327 6.206529 5.214727 7.286088 8.164845 7.600607 7.142045 6.317196 7.067154 6.892097 6.065544 2.085632 3.352466 3.808586 1.100276 0.000000 6.115577 4.977284 4.615486 5.686970 7.271309 6.508455 5.622079 5.898064 6.566611 7.559394 6.649661 6.462454 7.164510 7.750994 7.815249 7.092538 2.072627 2.567342 2.954410 1.101513 1.760051 0.000000 4.152690 3.304002 3.752488 3.924263 5.192077 4.254802 4.600784 4.048850 5.545314 6.277104 6.164181 5.233330 5.275554 6.123962 5.519708 5.408721 1.391692 2.462292 2.952546 2.445337 2.661912 3.330604 0.000000 4.312122 3.451720 4.112538 3.675033 5.184466 3.723235 4.426745 4.463642 5.155218 5.825023 5.875598 4.677976 5.662492 6.508636 5.729601 5.943650 2.091606 2.653957 3.204180 3.403845 3.678285 4.152831 1.092701 0.000000 2.133348 1.110573 1.780738 2.116002 3.183079 2.772674 2.972867 2.482762 4.196823 4.748937 4.892045 4.272106 3.874399 4.478706 4.226021 4.358457 2.694973 2.936768 2.560607 3.396787 4.009347 4.259620 2.202430 2.448338 0.000000 5.355551 3.988574 4.292192 3.565275 6.124093 3.826257 3.536026 5.898748 3.799522 4.737189 4.194800 3.150473 7.272069 7.876877 7.491378 7.706979 2.513580 1.520196 2.149461 3.814095 4.557667 3.974494 2.931065 2.502629 3.418570 0.000000 4.649296 3.408008 3.955962 2.809058 5.300228 2.840156 3.084316 5.312847 3.363719 4.141040 4.022483 2.688967 6.628125 7.236520 6.731011 7.161018 2.889781 2.192734 2.500056 4.266020 4.959605 4.659540 2.815248 2.130489 2.908436 1.099800 0.000000 5.945682 4.518248 4.702854 3.837053 6.613039 4.116503 3.453769 6.630703 3.369878 4.362085 3.555057 2.666524 8.016205 8.520593 8.258025 8.521936 3.432256 2.146805 2.482971 4.577275 5.418462 4.549145 3.995445 3.576757 4.169307 1.099265 1.773772 0.000000 6.146696 4.872084 5.244213 4.519388 6.934172 4.617497 4.608924 6.573667 4.791421 5.681494 5.193385 4.017967 7.905045 8.606368 8.058744 8.260403 2.759892 2.176408 3.079401 4.083877 4.622792 4.192685 3.082198 2.549827 4.149184 1.100611 1.781955 1.780128 0.000000 4.461960 3.631285 3.113808 4.773207 5.641517 5.726259 4.918784 4.053842 6.179964 6.995391 6.400094 6.353371 5.238948 5.724543 6.030323 5.150372 2.513502 3.180562 2.938636 1.528529 2.163853 2.162234 3.159926 4.137572 3.118036 4.601285 4.848790 5.259379 5.144950 0.000000 5.282398 4.601383 3.978673 5.798941 6.444649 6.783977 5.883204 4.713172 7.151322 7.965030 7.288242 7.377040 5.731630 6.147352 6.612229 5.478189 3.445603 4.137061 3.914219 2.168783 2.473857 2.503708 4.121569 5.148340 4.161332 5.606974 5.923705 6.222868 6.096016 1.099983 0.000000 4.299217 3.286167 2.534360 4.270476 5.398733 5.345755 4.169240 4.176802 5.413744 6.242841 5.518563 5.707293 5.435581 5.763626 6.247952 5.531049 2.828049 2.965071 2.385548 2.186367 3.088432 2.513091 3.605583 4.414392 3.051285 4.375298 4.632528 4.840974 5.102620 1.100491 1.776256 0.000000 3.638939 3.104620 2.765105 4.443794 4.832875 5.315362 4.856162 3.042775 6.198487 6.889854 6.576755 6.397647 4.178131 4.733385 4.962217 4.068310 2.795641 3.624587 3.337824 2.183878 2.548573 3.087331 2.929334 3.897908 2.585338 4.857818 4.864492 5.617849 5.415014 1.100617 1.782398 1.780226 0.000000 4.645484 4.214951 4.657328 5.092330 5.691297 5.353319 5.910279 4.132329 6.937462 7.595381 7.591503 6.662565 5.084860 6.062965 5.286949 4.948171 2.503962 3.841526 4.310163 2.926849 2.565954 3.915475 1.495162 2.213610 3.139860 4.379932 4.241992 5.459604 4.353989 3.551242 4.261588 4.324119 3.098842 0.000000 4.484966 4.211598 4.472732 5.346817 5.593218 5.774957 6.126945 3.715235 7.299176 7.947308 7.897688 7.177553 4.575631 5.516434 4.951184 4.266723 2.870591 4.242078 4.518710 2.777753 2.312516 3.830859 2.178629 3.097322 3.249113 5.056329 4.953261 6.085096 5.176864 3.021196 3.554099 3.929849 2.424445 1.102737 0.000000 4.531562 4.376019 5.016754 5.177308 5.433237 5.224907 6.179266 4.024364 7.158014 7.686807 7.930976 6.857011 4.786937 5.835336 4.769895 4.694858 3.402256 4.592276 5.000258 3.980646 3.656029 4.985833 2.130049 2.422410 3.375806 4.872102 4.508167 5.957067 4.827707 4.448218 5.180461 5.152863 3.814409 1.099035 1.771804 0.000000 5.750306 5.244507 5.630005 6.038712 6.795394 6.270266 6.771522 5.219279 7.718676 8.438954 8.321286 7.348567 6.123925 7.114033 6.312561 5.893867 2.853366 4.233384 4.900268 3.153973 2.512254 3.960917 2.180573 2.776673 4.148720 4.737853 4.777379 5.813091 4.474090 4.096496 4.664331 4.948709 3.855047 1.109311 1.774742 1.777806 0.000000 5.972041 4.545814 4.357422 4.641930 6.952811 5.336441 4.323671 6.229071 4.894999 5.959478 4.919604 4.606052 7.635237 8.175135 8.124924 7.867949 2.067896 1.102126 1.764679 2.591453 3.487360 2.226028 3.327121 3.597588 3.967264 2.146619 3.082507 2.416419 2.543485 3.472581 4.233330 3.224860 4.178057 4.557147 4.894498 5.420945 4.752709 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2815,.6206,-.095;-1.0347,-.1812,-.3707;-.8063,-.1215,-1.4437;-1.1166,-1.6097,.0943;-3.3717,.1683,.1504;-1.4573,-1.9524,1.2;-.6915,-2.4577,-.8392;-2.0266,1.9237,-.1859;-.6213,-3.8323,-.4749;-1.6204,-4.219,-.2311;-.2151,-4.3584,-1.3445;.0384,-3.969,.3932;-3.1289,2.8096,-.0227;-3.8985,2.6145,-.7824;-3.5724,2.6966,.9761;-2.728,3.821,-.1438;2.494,.5205,.1487;2.4664,-.8771,-.268;1.6452,-1.0602,-.9897;2.8059,1.4549,-.921;3.1586,2.3966,-.4744;3.6594,1.0441,-1.4833;1.6582,.9452,1.1772;1.4889,.1956,1.954;-.1911,.2914,.1755;2.3536,-1.8849,.8645;1.376,-1.8494,1.3672;2.4795,-2.8979,.4566;3.1351,-1.7232,1.6225;1.6512,1.74,-1.8811;1.9607,2.4763,-2.6375;1.334,.8296,-2.4119;.7774,2.143,-1.3468;1.6662,2.3755,1.6128;1.3618,3.0729,.8146;.9615,2.5082,2.4456;2.6617,2.7124,1.9679;3.4017,-1.0651,-.8199; 0.4792473 0.4113399 0.2667166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9033,-1.3823,-.3611;-.4921,-.8945,-.5705;-.3952,-.5196,-1.5986;.5612,-1.9232,-.2614;-2.2487,-2.5338,-.273;.6045,-2.581,.7491;1.495,-1.9693,-1.2087;-2.7461,-.3536,-.3083;2.6041,-2.8316,-.9776;2.2728,-3.8767,-.9062;3.2725,-2.7055,-1.8351;3.1224,-2.5546,-.0491;-4.1302,-.6593,-.1769;-4.4747,-1.2681,-1.0244;-4.3195,-1.2043,.7581;-4.6549,.3014,-.1652;1.188,2.1776,.448;2.2618,1.3708,-.1191;1.8847,.7251,-.9375;.6401,3.1678,-.4645;.1217,3.9406,.1224;1.4867,3.6732,-.9558;.3485,1.6227,1.409;.8359,.9004,2.0681;-.318,-.0364,.1122;3.0122,.5044,.8798;2.396,-.3153,1.2767;3.881,.0522,.3804;3.3789,1.1012,1.7287;-.3053,2.6051,-1.5258;-.6957,3.4181,-2.1556;.2097,1.8896,-2.1846;-1.16,2.0869,-1.0649;-.766,2.428,1.9956;-1.5116,2.7447,1.2473;-1.2962,1.8262,2.747;-.4129,3.3493,2.5029;2.9731,2.0698,-.5881; 0.000000 1.507719 0.000000 2.133093 1.098603 0.000000 2.525177 1.504403 2.161718 0.000000 1.205418 2.420994 3.041325 2.875532 0.000000 2.993084 2.405855 3.280323 1.206501 3.031101 0.000000 3.551326 2.347608 2.413847 1.331037 3.899969 2.236160 0.000000 1.330946 2.332804 2.686870 3.661230 2.236555 4.160095 4.626981 0.000000 4.774697 3.674889 3.837597 2.347702 4.912736 2.653833 1.423770 5.934147 0.000000 4.894873 4.080599 4.343774 2.676170 4.759062 2.683720 2.082032 6.161207 1.098689 0.000000 5.541934 4.364803 4.276266 3.231090 5.740504 3.716474 2.023324 6.639815 1.094548 1.798328 0.000000 5.170013 4.011496 4.349176 2.646335 5.375757 2.641498 2.082182 6.273033 1.098823 1.790095 1.798693 0.000000 2.348550 3.666860 3.998854 4.859441 2.657670 5.193071 5.867208 1.423503 7.121194 7.202983 7.857291 7.497215 0.000000 2.657973 4.025681 4.187116 5.135332 2.668635 5.537766 6.013572 2.082514 7.249566 7.235192 7.921006 7.766662 1.098829 0.000000 2.668706 4.063200 4.628444 5.037590 2.668138 5.112815 6.185637 2.082363 7.321000 7.305516 8.161908 7.606293 1.098677 1.790337 0.000000 3.231781 4.350094 4.568772 5.671519 3.720192 6.066762 6.638287 2.023083 7.947920 8.124016 8.641429 8.285896 1.094674 1.798267 1.797768 0.000000 4.783710 3.646686 3.737622 4.208612 5.876080 4.803724 4.476130 4.738825 5.397220 6.298079 5.779514 5.136370 6.059872 6.790180 6.470374 6.167362 0.000000 4.998612 3.594370 3.580757 3.709744 5.967744 4.372321 3.595988 5.299870 4.302811 5.306215 4.536781 4.019174 6.706881 7.291289 7.121340 6.999063 1.457952 0.000000 4.372908 2.899508 2.680314 3.036768 5.305353 3.926052 2.735869 4.796251 3.628945 4.618257 3.807988 3.616238 6.218841 6.664953 6.714841 6.598682 2.124813 1.108548 0.000000 5.213768 4.218548 3.994366 5.095687 6.394577 5.875693 5.260704 4.887868 6.333591 7.244808 6.580640 6.251438 6.122521 6.793478 6.723642 6.028545 1.453801 2.445163 2.782077 0.000000 5.715562 4.922945 4.808519 5.892721 6.906021 6.569434 6.211640 5.181691 7.296236 8.172878 7.611182 7.156846 6.271153 7.040731 6.826278 6.011910 2.085949 3.352950 3.817189 1.100108 0.000000 6.115888 4.992856 4.640478 5.714751 7.276435 6.542229 5.648171 5.878022 6.600151 7.590933 6.682108 6.502540 7.136300 7.743296 7.774253 7.050808 2.072899 2.569480 2.974943 1.101619 1.759877 0.000000 4.151345 3.310811 3.766658 3.925384 5.181798 4.262930 4.590162 4.053543 5.533982 6.269569 6.148833 5.222109 5.270768 6.127008 5.495913 5.409046 1.391479 2.461597 2.944785 2.445893 2.660692 3.330541 0.000000 4.314464 3.456503 4.120204 3.670720 5.175811 3.730094 4.405345 4.477760 5.131355 5.807958 5.845942 4.652672 5.668733 6.516685 5.720422 5.957784 2.092812 2.652987 3.188144 3.404946 3.679481 4.154063 1.092589 0.000000 2.132735 1.110292 1.779335 2.114833 3.180081 2.780619 2.961085 2.484582 4.188054 4.743195 4.879362 4.266550 3.873541 4.481785 4.218142 4.358871 2.698661 2.947730 2.556096 3.393781 4.001246 4.261329 2.208748 2.456543 0.000000 5.409444 4.042387 4.336037 3.633565 6.183623 3.915924 3.575318 5.941930 3.839984 4.788635 4.212143 3.198817 7.313367 7.925976 7.529175 7.740708 2.512693 1.520320 2.149970 3.811551 4.553664 3.967097 2.937081 2.511084 3.460101 0.000000 4.722816 3.476916 4.012438 2.883963 5.375563 2.936239 3.118456 5.381017 3.384821 4.179017 4.020570 2.701799 6.694986 7.308132 6.793888 7.223226 2.891440 2.192953 2.499283 4.271688 4.961588 4.660394 2.822392 2.130313 2.966451 1.099664 0.000000 6.005439 4.574304 4.746420 3.915924 6.684828 4.219620 3.507738 6.675119 3.433771 4.435984 3.589394 2.748685 8.061974 8.575117 8.304717 8.556918 3.431279 2.147010 2.484850 4.574297 5.414589 4.541976 4.000389 3.583344 4.208459 1.099337 1.773000 0.000000 6.199786 4.924893 5.286002 4.587681 6.992188 4.713422 4.648193 6.616826 4.836498 5.739905 5.215721 4.073256 7.944691 8.652863 8.094628 8.292746 2.756591 2.176011 3.079423 4.072145 4.609951 4.171626 3.091607 2.573467 4.192242 1.100626 1.782420 1.780591 0.000000 4.450760 3.632467 3.126775 4.780671 5.635093 5.735739 4.926112 4.024111 6.190561 7.003189 6.410844 6.368023 5.206266 5.712787 5.986711 5.106594 2.511753 3.176876 2.945628 1.528702 2.163922 2.162670 3.163147 4.138164 3.108147 4.604961 4.866192 5.260750 5.140746 0.000000 5.265223 4.599234 3.988207 5.804940 6.432829 6.790986 5.892345 4.673597 7.164873 7.974189 7.303960 7.395117 5.686501 6.125400 6.556525 5.417698 3.444744 4.133494 3.923593 2.169528 2.475993 2.503467 4.125544 5.150177 4.149601 5.608177 5.939498 6.221410 6.087568 1.100026 0.000000 4.300628 3.293837 2.552138 4.284825 5.409658 5.361813 4.182744 4.158050 5.429544 6.256302 5.533343 5.726659 5.418710 5.767167 6.224546 5.501373 2.823277 2.957476 2.391031 2.185867 3.088140 2.514344 3.606169 4.410906 3.043556 4.377578 4.649960 4.840773 5.097025 1.100542 1.776763 0.000000 3.617054 3.095048 2.768244 4.437208 4.812811 5.309748 4.849971 3.007349 6.194166 6.882884 6.573218 6.396361 4.141518 4.716390 4.912989 4.026434 2.794710 3.621606 3.337784 2.183862 2.547304 3.087596 2.934459 3.899607 2.569589 4.867577 4.888628 5.624915 5.420118 1.100625 1.782518 1.780074 0.000000 4.622358 4.207072 4.663040 5.078241 5.653776 5.340692 5.892079 4.119018 6.918219 7.576643 7.572166 6.642796 5.056626 6.044480 5.229964 4.931093 2.505173 3.841535 4.304568 2.928547 2.566079 3.916118 1.494879 2.214715 3.133928 4.384119 4.247475 5.463304 4.360290 3.555832 4.268246 4.326220 3.104592 0.000000 4.446638 4.193809 4.472246 5.325609 5.542347 5.752385 6.106890 3.680120 7.279101 7.924882 7.880021 7.158019 4.524668 5.481103 4.870106 4.224387 2.872046 4.241899 4.515241 2.781935 2.315907 3.834826 2.178292 3.096130 3.232322 5.061569 4.963293 6.089433 5.181749 3.027359 3.563602 3.933496 2.429583 1.102819 0.000000 4.508181 4.365223 5.019845 5.153497 5.388704 5.198890 6.151838 4.023552 7.126082 7.655608 7.899767 6.821553 4.770648 5.822454 4.720197 4.699738 3.402973 4.591465 4.990628 3.982837 3.656473 4.986685 2.129942 2.421536 3.371758 4.878169 4.514467 5.962475 4.839364 4.454853 5.189499 5.156842 3.823300 1.099068 1.771789 0.000000 5.728175 5.240474 5.638332 6.032375 6.759236 6.267409 6.760506 5.201746 7.708493 8.429226 8.310391 7.339442 6.088401 7.089405 6.248268 5.865439 2.856327 4.236034 4.899209 3.153925 2.510447 3.959343 2.181196 2.783157 4.145824 4.739203 4.777381 5.814961 4.475682 4.098310 4.667625 4.948886 3.857636 1.109402 1.774604 1.777515 0.000000 5.978933 4.560174 4.367040 4.676272 6.968448 5.387814 4.345557 6.217747 4.930679 5.996055 4.944521 4.658070 7.620598 8.173148 8.106356 7.841718 2.066790 1.102052 1.764903 2.581451 3.483516 2.217100 3.328204 3.604243 3.969607 2.146275 3.082070 2.415117 2.543717 3.451627 4.211271 3.196483 4.160503 4.559009 4.892540 5.423025 4.759915 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2938,.5842,-.0947;-1.0411,-.206,-.3766;-.8182,-.1466,-1.4507;-1.1023,-1.6344,.0916;-3.3756,.1247,.1729;-1.4506,-1.9828,1.193;-.6487,-2.4746,-.8356;-2.0535,1.8886,-.2052;-.5577,-3.8478,-.4706;-1.5521,-4.2521,-.2361;-.1343,-4.3663,-1.3365;.0964,-3.973,.4034;-3.1606,2.766,-.029;-3.9436,2.5555,-.7706;-3.5824,2.6595,.9798;-2.7717,3.7796,-.1691;2.4838,.5677,.1482;2.4985,-.8247,-.2838;1.6699,-1.0307,-.991;2.7696,1.5235,-.9093;3.0894,2.4715,-.4518;3.6381,1.1474,-1.473;1.6385,.9549,1.1835;1.4857,.1899,1.9485;-.1991,.2765,.1629;2.447,-1.8477,.8396;1.4782,-1.8574,1.3598;2.6055,-2.8508,.4186;3.2355,-1.6617,1.5846;1.6085,1.78,-1.87;1.8958,2.5314,-2.6203;1.3212,.8636,-2.4076;.7215,2.151,-1.3344;1.5988,2.3794,1.6349;1.2681,3.0746,.8453;.8924,2.4788,2.471;2.5828,2.7474,1.9915;3.4287,-.9718,-.8561; 0.4783606 0.4105727 0.2660333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.916,-1.3777,-.3819;-.5044,-.8967,-.5984;-.4013,-.5519,-1.6363;.5503,-1.9112,-.2511;-2.2647,-2.5275,-.2875;.587,-2.5389,.7782;1.4913,-1.9841,-1.1893;-2.755,-.3461,-.335;2.6033,-2.8323,-.922;2.2762,-3.875,-.8098;3.2732,-2.7369,-1.7823;3.1182,-2.5156,-.0044;-4.1396,-.6439,-.1892;-4.4932,-1.2629,-1.0253;-4.3232,-1.1751,.7548;-4.6597,.3193,-.1866;1.1894,2.1656,.4409;2.2637,1.3712,-.1412;1.8832,.7138,-.9488;.6334,3.1705,-.4504;.1118,3.9283,.1528;1.4754,3.691,-.9339;.3599,1.5948,1.4009;.8486,.8532,2.0368;-.3315,-.0197,.0612;3.0443,.5221,.85;2.4501,-.3105,1.2539;3.9158,.0863,.3408;3.4077,1.1284,1.6935;-.3132,2.6229,-1.5198;-.706,3.4435,-2.1383;.2023,1.9167,-2.1881;-1.1663,2.0971,-1.0648;-.7552,2.3821,2.0083;-1.5079,2.7075,1.2704;-1.277,1.7632,2.7517;-.4063,3.2968,2.5306;2.9559,2.0777,-.6268; 0.000000 1.506974 0.000000 2.133038 1.098425 0.000000 2.526761 1.504137 2.161467 0.000000 1.205154 2.419688 3.032202 2.881926 0.000000 2.993183 2.404866 3.279433 1.206198 3.044354 0.000000 3.553791 2.348305 2.415130 1.330791 3.900772 2.235389 0.000000 1.330522 2.331869 2.697306 3.658095 2.236271 4.149263 4.630745 0.000000 4.778257 3.675486 3.839002 2.348014 4.918649 2.653760 1.423881 5.936066 0.000000 4.898432 4.080128 4.346879 2.673496 4.765380 2.675988 2.082249 6.163759 1.098626 0.000000 5.544027 4.365558 4.277508 3.231148 5.739900 3.716389 2.023213 6.644483 1.094565 1.798652 0.000000 5.174960 4.012103 4.348080 2.649524 5.390325 2.649518 2.081668 6.269766 1.098777 1.790453 1.798395 0.000000 2.349473 3.666883 4.009654 4.858542 2.659485 5.183409 5.873966 1.423750 7.126921 7.210310 7.865616 7.497520 0.000000 2.658770 4.028240 4.197896 5.143616 2.666403 5.539783 6.030020 2.082845 7.268711 7.259128 7.941168 7.781029 1.098729 0.000000 2.669733 4.061003 4.635358 5.030382 2.674448 5.096097 6.184027 2.081829 7.316702 7.300004 8.159703 7.599140 1.098641 1.790335 0.000000 3.232006 4.349094 4.581970 5.667780 3.721599 6.052102 6.644236 2.023050 7.951386 8.129457 8.649679 8.280408 1.094628 1.798431 1.797956 0.000000 4.782812 3.650525 3.772201 4.184184 5.872464 4.754859 4.468640 4.740108 5.369820 6.263763 5.772261 5.082518 6.057058 6.796718 6.453413 6.165557 0.000000 5.008483 3.607620 3.610524 3.704367 5.977292 4.352722 3.599115 5.307950 4.288863 5.288748 4.537495 3.982025 6.713086 7.305880 7.118551 7.003023 1.457418 0.000000 4.373812 2.901237 2.700682 3.025589 5.305527 3.904250 2.736837 4.797222 3.618541 4.607753 3.812329 3.584161 6.220519 6.676217 6.707433 6.598982 2.126124 1.108681 0.000000 5.214465 4.225903 4.041415 5.086295 6.394724 5.840298 5.277492 4.884800 6.335289 7.243459 6.605992 6.221317 6.115504 6.802003 6.701075 6.017975 1.453786 2.447603 2.801019 0.000000 5.705467 4.921855 4.851447 5.869906 6.893423 6.514769 6.217825 5.169878 7.284801 8.155010 7.626518 7.112477 6.252740 7.038653 6.787968 5.992313 2.086024 3.354965 3.832049 1.100124 0.000000 6.123578 5.007843 4.692257 5.718950 7.285279 6.521659 5.680846 5.878192 6.620022 7.609285 6.728200 6.487237 7.132592 7.757130 7.755884 7.040331 2.073359 2.575035 3.004991 1.101631 1.759727 0.000000 4.146572 3.309334 3.796311 3.880375 5.170353 4.186474 4.560444 4.059973 5.479688 6.203102 6.114160 5.145658 5.271251 6.132339 5.479174 5.417012 1.391127 2.460157 2.935564 2.446438 2.657972 3.330085 0.000000 4.297689 3.440511 4.126480 3.600755 5.150163 3.627502 4.344106 4.477704 5.041411 5.700683 5.775195 4.545998 5.663809 6.510689 5.701313 5.964075 2.094080 2.648513 3.162852 3.406236 3.680866 4.155808 1.092289 0.000000 2.133398 1.110896 1.780295 2.110191 3.185595 2.775626 2.957223 2.477312 4.182107 4.735237 4.875960 4.258377 3.867082 4.477276 4.213055 4.348570 2.689321 2.951372 2.542238 3.371952 3.973898 4.245467 2.208927 2.461197 0.000000 5.452639 4.087043 4.382545 3.654214 6.227294 3.925991 3.584929 5.982430 3.819172 4.762360 4.195533 3.156462 7.351703 7.969701 7.561013 7.776041 2.511740 1.520758 2.149485 3.810123 4.548352 3.960415 2.942725 2.517752 3.508737 0.000000 4.783064 3.536087 4.067160 2.904573 5.433270 2.943351 3.112843 5.442327 3.334254 4.122554 3.972868 2.625295 6.754109 7.369608 6.846455 7.281554 2.895036 2.193036 2.494496 4.280467 4.964642 4.663490 2.832020 2.128804 3.040424 1.099768 0.000000 6.055986 4.624503 4.790895 3.958071 6.739766 4.261890 3.536326 6.718816 3.440153 4.438908 3.590328 2.743177 8.105728 8.625347 8.345208 8.594819 3.430270 2.147726 2.487547 4.572986 5.409879 4.535835 4.005404 3.587776 4.257720 1.099444 1.771855 0.000000 6.239416 4.965770 5.331002 4.602796 7.033255 4.716320 4.655260 6.653455 4.814019 5.708051 5.200017 4.030588 7.977978 8.691082 8.121233 8.323052 2.750606 2.175786 3.078618 4.057521 4.590910 4.147746 3.097111 2.596667 4.238420 1.100585 1.783474 1.781625 0.000000 4.457505 3.643227 3.178206 4.786852 5.643911 5.721555 4.958878 4.022621 6.214727 7.030875 6.454344 6.362055 5.204222 5.728552 5.973162 5.096686 2.512264 3.179277 2.965674 1.529541 2.163871 2.164062 3.168727 4.139000 3.079531 4.615400 4.892294 5.270731 5.138543 0.000000 5.271964 4.609661 4.038355 5.814910 6.442640 6.779945 5.931949 4.670282 7.198382 8.013747 7.359201 7.395237 5.682880 6.142583 6.541036 5.403824 3.446485 4.135470 3.945956 2.172015 2.480558 2.504125 4.132820 5.153469 4.119713 5.615077 5.963308 6.227189 6.079955 1.100087 0.000000 4.313097 3.307762 2.600517 4.304167 5.426664 5.366518 4.227909 4.159296 5.469954 6.304350 5.590192 5.737272 5.422544 5.788696 6.220884 5.495135 2.819269 2.955811 2.410060 2.185769 3.087877 2.518363 3.606879 4.404396 3.015601 4.387665 4.675533 4.851336 5.095442 1.100554 1.777305 0.000000 3.619819 3.101358 2.815889 4.435752 4.816384 5.288084 4.871868 3.004318 6.207224 6.898059 6.602394 6.384274 4.137640 4.728536 4.897334 4.016898 2.796654 3.625628 3.350662 2.183733 2.543535 3.088096 2.943060 3.902220 2.538874 4.886326 4.924607 5.643303 5.428533 1.100614 1.782432 1.779766 0.000000 4.603959 4.196194 4.692133 5.024119 5.626105 5.246977 5.859634 4.114995 6.859712 7.502229 7.536615 6.560603 5.043752 6.038262 5.191821 4.931281 2.506963 3.841373 4.299874 2.931736 2.566198 3.917294 1.494130 2.216008 3.120781 4.386043 4.253614 5.465314 4.359028 3.563807 4.280554 4.329341 3.113510 0.000000 4.425582 4.182051 4.505211 5.280513 5.514075 5.670587 6.087419 3.668429 7.238610 7.872548 7.862500 7.092698 4.504254 5.472318 4.823521 4.214320 2.873469 4.243013 4.516561 2.785809 2.315785 3.837461 2.178075 3.094980 3.206839 5.067020 4.977367 6.095164 5.180333 3.036392 3.578266 3.938467 2.437700 1.103089 0.000000 4.482547 4.346894 5.037967 5.085033 5.349999 5.086963 6.102292 4.020164 7.047791 7.556473 7.843009 6.724729 4.757907 5.810929 4.679788 4.707589 3.403653 4.589088 4.978203 3.985509 3.656685 4.987609 2.129057 2.420243 3.363310 4.881658 4.520514 5.965736 4.844559 4.462561 5.202149 5.158913 3.832740 1.099137 1.771856 0.000000 5.710757 5.233103 5.672300 5.981311 6.731822 6.173525 6.732490 5.196050 7.651331 8.354007 8.279168 7.254762 6.071565 7.080794 6.204286 5.860060 2.862240 4.239709 4.900999 3.159665 2.514214 3.962184 2.181774 2.790991 4.135519 4.735972 4.775051 5.812299 4.466448 4.107143 4.680839 4.953942 3.865722 1.109611 1.774506 1.777354 0.000000 5.977885 4.562999 4.382262 4.673216 6.969714 5.375737 4.354241 6.210800 4.931389 5.994170 4.961394 4.638087 7.612114 8.173534 8.091596 7.828336 2.066016 1.101775 1.764747 2.572802 3.481604 2.211081 3.329207 3.610354 3.959654 2.146690 3.081587 2.413113 2.547379 3.432469 4.190465 3.169547 4.145483 4.561659 4.890945 5.425046 4.770710 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3298,.4638,-.1086;-1.0406,-.2587,-.4039;-.8412,-.2039,-1.4827;-1.0064,-1.6797,.0878;-3.3843,-.0533,.1617;-1.3142,-2.0291,1.2005;-.5209,-2.508,-.8337;-2.1586,1.779,-.2146;-.3369,-3.8659,-.4467;-1.2977,-4.3243,-.1753;.0925,-4.3749,-1.3154;.349,-3.9336,.409;-3.3056,2.599,-.0172;-4.0888,2.3524,-.7473;-3.705,2.4669,.9977;-2.97,3.6313,-.1583;2.4408,.6912,.1474;2.5402,-.688,-.3132;1.7142,-.9383,-1.009;2.6793,1.6882,-.8834;2.9353,2.6425,-.3996;3.5755,1.3802,-1.4453;1.5718,1.0036,1.1878;1.447,.2087,1.9264;-.2162,.2768,.1135;2.5791,-1.7327,.7913;1.6196,-1.8248,1.3207;2.8053,-2.7137,.3494;3.3608,-1.5011,1.5306;1.5139,1.8981,-1.8515;1.7632,2.6787,-2.5855;1.2834,.9767,-2.4074;.6031,2.2077,-1.3169;1.4422,2.4103,1.6746;1.0752,3.1047,.9001;.7248,2.4446,2.5066;2.3987,2.8295,2.0495;3.4669,-.761,-.9046; 0.4794297 0.4107800 0.2663638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9264,-1.3745,-.3886;-.513,-.9043,-.6137;-.4072,-.5757,-1.6565;.5419,-1.9115,-.2488;-2.2853,-2.5196,-.2826;.5752,-2.5282,.7868;1.4892,-1.9905,-1.1813;-2.7564,-.3344,-.3494;2.6012,-2.8338,-.9;2.2749,-3.8751,-.7729;3.2722,-2.7506,-1.7608;3.1153,-2.5033,.0131;-4.1429,-.6172,-.1929;-4.5074,-1.2414,-1.0203;-4.3261,-1.1366,.7578;-4.6535,.351,-.1975;1.191,2.1601,.44;2.2673,1.3743,-.1487;1.8844,.6995,-.9409;.6261,3.1683,-.4418;.0956,3.9142,.1686;1.4635,3.7024,-.9182;.3668,1.5736,1.3945;.8585,.8244,2.0189;-.338,-.0157,.0303;3.0742,.5501,.843;2.4997,-.2899,1.2601;3.9487,.1247,.3299;3.4333,1.1719,1.6769;-.3142,2.622,-1.518;-.708,3.4432,-2.1349;.2071,1.9201,-2.1866;-1.1667,2.0908,-1.0682;-.7573,2.3421,2.009;-1.5163,2.6619,1.275;-1.269,1.7119,2.75;-.4195,3.2582,2.5362;2.9416,2.0837,-.6542; 0.000000 1.506507 0.000000 2.133899 1.098405 0.000000 2.529887 1.503385 2.160184 0.000000 1.204688 2.420726 3.032062 2.892057 0.000000 2.995162 2.404739 3.278282 1.205855 3.053945 0.000000 3.560076 2.347462 2.413221 1.331613 3.915917 2.235633 0.000000 1.331245 2.329727 2.699153 3.657294 2.236387 4.147720 4.632463 0.000000 4.784434 3.674682 3.836927 2.348576 4.935410 2.653964 1.423733 5.937557 0.000000 4.904259 4.077156 4.342854 2.670961 4.782602 2.671289 2.082298 6.166841 1.098612 0.000000 5.550005 4.364895 4.275412 3.231896 5.755420 3.716693 2.023073 6.646389 1.094611 1.798707 0.000000 5.182119 4.014216 4.348676 2.653553 5.408720 2.655396 2.081793 6.269945 1.098778 1.790543 1.797944 0.000000 2.350442 3.665482 4.012370 4.860578 2.660423 5.183871 5.880745 1.423645 7.134195 7.220698 7.873619 7.502059 0.000000 2.660528 4.029221 4.202347 5.151675 2.667558 5.545744 6.045375 2.082984 7.285853 7.279962 7.959240 7.795278 1.098714 0.000000 2.670037 4.058876 4.636862 5.030949 2.675805 5.095118 6.189207 2.081591 7.322323 7.308578 8.165937 7.602374 1.098650 1.790383 0.000000 3.232799 4.346614 4.584579 5.666868 3.722381 6.049690 6.647038 2.022837 7.954121 8.135975 8.653389 8.279228 1.094617 1.798347 1.797984 0.000000 4.785233 3.661242 3.799248 4.180142 5.874240 4.741306 4.466023 4.735789 5.359495 6.250630 5.769762 5.062876 6.046812 6.795193 6.434794 6.151188 0.000000 5.020086 3.624722 3.637182 3.712612 5.992264 4.355253 3.604675 5.310189 4.287696 5.286416 4.541262 3.972525 6.712601 7.314314 7.113306 6.996257 1.456963 0.000000 4.373655 2.902884 2.718388 3.016385 5.308720 3.888106 2.729524 4.791217 3.605597 4.594382 3.808098 3.561387 6.214584 6.680470 6.695231 6.589216 2.126280 1.108834 0.000000 5.211070 4.232410 4.069489 5.084112 6.391700 5.827731 5.282516 4.870195 6.335356 7.241409 6.616245 6.210475 6.093835 6.792123 6.670411 5.989211 1.453664 2.449091 2.815513 0.000000 5.689423 4.919408 4.872677 5.857612 6.875043 6.489766 6.215284 5.143246 7.277092 8.143055 7.631026 7.094145 6.215202 7.012942 6.738562 5.948455 2.085737 3.356822 3.842482 1.100165 0.000000 6.127613 5.022112 4.727305 5.728291 7.291886 6.520525 5.699081 5.867500 6.634582 7.622273 6.754460 6.488976 7.114557 7.752687 7.729412 7.012074 2.073092 2.580389 3.032334 1.101601 1.759845 0.000000 4.138840 3.308668 3.811466 3.857067 5.157630 4.151848 4.538460 4.054171 5.448230 6.166637 6.090662 5.107215 5.258967 6.124859 5.456505 5.406743 1.390783 2.456298 2.919109 2.445875 2.656083 3.329136 0.000000 4.288015 3.435103 4.131628 3.567550 5.134486 3.583028 4.308406 4.474283 4.993927 5.646715 5.735155 4.493251 5.655443 6.503658 5.684680 5.959784 2.094614 2.643024 3.134975 3.406291 3.681379 4.156356 1.092224 0.000000 2.131906 1.111295 1.778609 2.108507 3.187411 2.778306 2.950613 2.468727 4.176845 4.729387 4.870404 4.255962 3.858629 4.471078 4.206006 4.337088 2.690688 2.958345 2.528533 3.360083 3.956177 4.239050 2.209951 2.468168 0.000000 5.497948 4.135859 4.431138 3.696476 6.278114 3.965353 3.614493 6.016684 3.835677 4.778314 4.208664 3.164376 7.383923 8.010177 7.590544 7.800019 2.510257 1.521153 2.149492 3.807792 4.543629 3.953924 2.946543 2.523359 3.552983 0.000000 4.846130 3.600675 4.127729 2.956241 5.499796 2.989575 3.142277 5.497156 3.338906 4.127689 3.972152 2.614052 6.807469 7.430015 6.896338 7.328246 2.896169 2.192814 2.490417 4.285549 4.964405 4.664473 2.835442 2.123787 3.104802 1.099871 0.000000 6.105848 4.675065 4.838442 4.010917 6.799328 4.315915 3.578712 6.755090 3.475800 4.473960 3.618788 2.775094 8.142361 8.671573 8.381289 8.621371 3.429367 2.148907 2.491409 4.571579 5.406789 4.531510 4.007883 3.590471 4.299451 1.099510 1.771172 0.000000 6.283101 5.013080 5.377290 4.645001 7.083061 4.759391 4.685095 6.684862 4.835192 5.728557 5.218227 4.046805 8.005962 8.726643 8.147471 8.341682 2.744906 2.175655 3.078219 4.044136 4.575527 4.125304 3.105546 2.620497 4.283026 1.100527 1.783891 1.782397 0.000000 4.454965 3.645817 3.202041 4.784919 5.643343 5.712055 4.963892 4.008789 6.216686 7.033531 6.464152 6.354024 5.187203 5.723348 5.949856 5.072530 2.512457 3.177365 2.976951 1.529915 2.163837 2.165024 3.169433 4.137102 3.058589 4.620394 4.910635 5.274803 5.133562 0.000000 5.267298 4.610114 4.058481 5.813090 6.440022 6.770617 5.938212 4.653419 7.202612 8.019417 7.371936 7.388689 5.661830 6.133769 6.513963 5.374152 3.447126 4.132568 3.959029 2.173002 2.484661 2.502651 4.136095 5.154212 4.097440 5.616364 5.979259 6.226851 6.069545 1.100077 0.000000 4.317289 3.312068 2.624401 4.306719 5.435810 5.363237 4.236404 4.152155 5.476052 6.313396 5.602813 5.732607 5.416162 5.794980 6.209804 5.481194 2.815099 2.948811 2.419668 2.185826 3.087993 2.522763 3.601375 4.394400 2.993138 4.390424 4.692540 4.853501 5.088726 1.100624 1.777646 0.000000 3.612112 3.099149 2.834304 4.428173 4.808760 5.273602 4.870693 2.987546 6.203053 6.893781 6.604765 6.372642 4.117863 4.718689 4.871474 3.992791 2.799689 3.626521 3.355740 2.183468 2.539261 3.088385 2.946884 3.903247 2.516122 4.900227 4.952893 5.655834 5.435095 1.100600 1.782485 1.779694 0.000000 4.574761 4.180612 4.698048 4.987820 5.587704 5.195143 5.830629 4.089238 6.821479 7.455690 7.508926 6.516026 5.006729 6.006751 5.138313 4.900312 2.508100 3.839403 4.286995 2.933032 2.566306 3.917999 1.493930 2.216908 3.106521 4.387718 4.253955 5.466581 4.363594 3.565653 4.287906 4.325597 3.114410 0.000000 4.385067 4.158385 4.506208 5.241573 5.464991 5.617005 6.059008 3.626934 7.203356 7.829457 7.838454 7.051501 4.450416 5.426895 4.752984 4.165411 2.877196 4.242752 4.508400 2.791681 2.321722 3.843398 2.178272 3.093529 3.179263 5.071474 4.984121 6.098991 5.184614 3.040916 3.590347 3.937349 2.436956 1.103206 0.000000 4.450787 4.327953 5.039172 5.039962 5.304330 5.023359 6.063906 4.000800 6.997526 7.495689 7.802834 6.669377 4.727024 5.781445 4.629104 4.689905 3.404173 4.585028 4.958990 3.987504 3.657325 4.988429 2.128937 2.418409 3.353914 4.883698 4.519911 5.966662 4.853293 4.467184 5.212905 5.156782 3.838340 1.099147 1.771890 0.000000 5.682184 5.220837 5.681311 5.950260 6.694021 6.126348 6.709061 5.166674 7.618718 8.312273 8.258206 7.214920 6.027425 7.043155 6.143099 5.818216 2.862375 4.239914 4.893316 3.157496 2.510230 3.959246 2.181606 2.797204 4.123677 4.733615 4.768480 5.811026 4.464822 4.105123 4.683622 4.948506 3.861694 1.109639 1.774593 1.777154 0.000000 5.977281 4.567762 4.392247 4.678109 6.974936 5.380206 4.357388 6.197411 4.935465 5.997227 4.970334 4.638575 7.595917 8.165714 8.073605 7.803631 2.065913 1.101574 1.765209 2.565751 3.482445 2.207860 3.329748 3.615322 3.953713 2.147400 3.081277 2.412640 2.550986 3.411131 4.166596 3.138892 4.129157 4.565259 4.891741 5.427377 4.780700 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3519,.3744,-.1133;-1.0412,-.3027,-.4184;-.8544,-.2494,-1.4995;-.9409,-1.7161,.0841;-3.3869,-.1752,.1661;-1.2277,-2.0714,1.2001;-.4209,-2.5283,-.8342;-2.2239,1.6949,-.2231;-.1759,-3.874,-.4393;-1.1136,-4.3707,-.1549;.2663,-4.3709,-1.3086;.5211,-3.9066,.4095;-3.3936,2.4791,-.0141;-4.1767,2.2079,-.7355;-3.7776,2.3354,1.0052;-3.0916,3.5211,-.1593;2.4085,.7842,.1496;2.5713,-.584,-.324;1.7441,-.8746,-1.0029;2.6021,1.8036,-.8684;2.8047,2.7643,-.3721;3.517,1.5487,-1.4266;1.52,1.0411,1.1883;1.4241,.2301,1.9135;-.2317,.2696,.0836;2.6899,-1.6312,.7729;1.7456,-1.7825,1.3162;2.9653,-2.5953,.3219;3.4681,-1.3571,1.5012;1.4334,1.9646,-1.8424;1.6497,2.759,-2.572;1.2481,1.0356,-2.4028;.5068,2.2295,-1.3108;1.3139,2.433,1.6903;.9102,3.1154,.9233;.5952,2.419,2.5218;2.2459,2.8992,2.0715;3.4871,-.6037,-.9359; 0.4798513 0.4109116 0.2664786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9322,-1.3755,-.4;-.5196,-.9061,-.6311;-.4139,-.5918,-1.6783;.5375,-1.9047,-.2516;-2.2949,-2.5204,-.3096;.5741,-2.5029,.7946;1.4835,-1.998,-1.1847;-2.7578,-.3324,-.3384;2.5968,-2.8354,-.8912;2.2711,-3.8736,-.7398;3.2633,-2.7709,-1.7572;3.1161,-2.4852,.0116;-4.1441,-.6119,-.1756;-4.518,-1.2211,-1.0101;-4.3219,-1.1458,.768;-4.6507,.3583,-.1606;1.1926,2.1577,.4406;2.2706,1.3742,-.1478;1.8881,.6899,-.9321;.6281,3.1694,-.4375;.0912,3.9087,.1754;1.4657,3.7104,-.9057;.3655,1.5629,1.3872;.8539,.8064,2.0052;-.3463,-.0082,.0003;3.0877,.5637,.8473;2.5218,-.2792,1.2708;3.9653,.1428,.3356;3.4418,1.1944,1.6767;-.3049,2.6265,-1.5218;-.6949,3.4493,-2.1391;.2211,1.9264,-2.1887;-1.1603,2.0939,-1.079;-.764,2.323,2.002;-1.5235,2.6414,1.2677;-1.2736,1.6874,2.7399;-.4321,3.2389,2.5332;2.9374,2.0835,-.6629; 0.000000 1.506339 0.000000 2.133916 1.098512 0.000000 2.530111 1.502857 2.159672 0.000000 1.204402 2.420920 3.021760 2.899145 0.000000 2.996573 2.403803 3.277733 1.205723 3.074219 0.000000 3.559590 2.347643 2.412725 1.332057 3.913490 2.236010 0.000000 1.331725 2.329051 2.712379 3.652240 2.236623 4.134755 4.634650 0.000000 4.783801 3.674495 3.836321 2.348644 4.936263 2.654087 1.423618 5.936586 0.000000 4.901431 4.075033 4.342809 2.668406 4.781731 2.667094 2.082294 6.163743 1.098598 0.000000 5.548221 4.365332 4.275086 3.232204 5.749121 3.716926 2.023033 6.649345 1.094638 1.798747 0.000000 5.185200 4.015595 4.347583 2.656226 5.420671 2.659959 2.081771 6.265806 1.098793 1.790602 1.797701 0.000000 2.350745 3.664846 4.021614 4.857435 2.660795 5.174796 5.883052 1.423530 7.134174 7.218889 7.876107 7.500359 0.000000 2.661242 4.028594 4.205478 5.157529 2.668450 5.552350 6.054092 2.083047 7.296582 7.293847 7.969220 7.805170 1.098732 0.000000 2.669779 4.058630 4.643747 5.022907 2.675712 5.080670 6.184084 2.081379 7.312791 7.292638 8.158040 7.595438 1.098671 1.790417 0.000000 3.233184 4.345787 4.599661 5.660977 3.722742 6.032976 6.650558 2.022756 7.953611 8.133631 8.658676 8.272745 1.094610 1.798309 1.798002 0.000000 4.791077 3.669809 3.825042 4.172720 5.883066 4.714744 4.471786 4.734282 5.355077 6.239679 5.780091 5.043888 6.044116 6.792028 6.436681 6.143549 0.000000 5.028701 3.635779 3.662562 3.710215 6.003179 4.335668 3.614817 5.313559 4.287185 5.281120 4.556046 3.954181 6.715219 7.318726 7.116943 6.995440 1.456773 0.000000 4.375315 2.904299 2.738373 3.003182 5.309517 3.860305 2.729951 4.793954 3.596084 4.583613 3.814353 3.532723 6.217265 6.685449 6.695109 6.592443 2.126629 1.108944 0.000000 5.216558 4.238495 4.095425 5.078310 6.397991 5.804781 5.290818 4.872064 6.335559 7.238436 6.631224 6.194071 6.094359 6.788714 6.676637 5.987022 1.453695 2.450376 2.824891 0.000000 5.687477 4.919958 4.893485 5.846098 6.874721 6.459440 6.219168 5.134935 7.273129 8.133495 7.642905 7.075229 6.204588 6.997464 6.736102 5.933230 2.085502 3.358234 3.849126 1.100192 0.000000 6.137360 5.032790 4.758024 5.728708 7.302051 6.503070 5.715244 5.874015 6.642762 7.628407 6.779594 6.476891 7.119371 7.754664 7.738271 7.014388 2.073117 2.584507 3.049928 1.101563 1.759951 0.000000 4.136118 3.309547 3.827263 3.839230 5.160470 4.114023 4.532695 4.040409 5.432792 6.140966 6.088221 5.083860 5.244899 6.111129 5.449114 5.385963 1.390637 2.453818 2.908533 2.445231 2.654478 3.328547 0.000000 4.278794 3.430686 4.138984 3.541714 5.132392 3.534860 4.293877 4.453543 4.968915 5.607720 5.723477 4.463981 5.634555 6.485371 5.668472 5.932287 2.094918 2.639117 3.116263 3.406093 3.681577 4.156983 1.092161 0.000000 2.131795 1.111270 1.778481 2.107428 3.194382 2.775128 2.951634 2.456643 4.177311 4.726530 4.873476 4.257250 3.849498 4.460316 4.205827 4.322913 2.693234 2.963340 2.519784 3.352381 3.945145 4.234629 2.213294 2.474679 0.000000 5.524086 4.166393 4.469369 3.715386 6.310527 3.965439 3.642104 6.031521 3.849290 4.782800 4.234773 3.161469 7.397841 8.030050 7.604725 7.806460 2.509557 1.521488 2.149757 3.806603 4.540903 3.950371 2.949672 2.527782 3.582909 0.000000 4.881739 3.641482 4.172926 2.982882 5.542707 2.994190 3.172090 5.519661 3.348780 4.126198 3.990884 2.608743 6.829154 7.459741 6.916694 7.341628 2.897283 2.192976 2.488679 4.289142 4.964437 4.665663 2.838384 2.121255 3.148608 1.099983 0.000000 6.134023 4.706258 4.875695 4.035683 6.833661 4.325563 3.612983 6.773475 3.499642 4.489814 3.655411 2.780770 8.160460 8.696900 8.397936 8.632896 3.429051 2.149845 2.494207 4.571022 5.405146 4.529400 4.010096 3.592856 4.327246 1.099556 1.770962 0.000000 6.308430 5.042881 5.414139 4.664498 7.117216 4.761440 4.713174 6.695274 4.852544 5.735369 5.248475 4.051919 8.014974 8.741329 8.159523 8.340411 2.741287 2.175490 3.078046 4.035731 4.565933 4.111384 3.111786 2.637339 4.313511 1.100472 1.783937 1.782791 0.000000 4.463437 3.649514 3.223964 4.780647 5.649774 5.696372 4.969749 4.021491 6.216886 7.035521 6.474509 6.339094 5.199919 5.728503 5.967437 5.087564 2.512693 3.176374 2.984482 1.530092 2.163708 2.165548 3.169091 4.134707 3.043064 4.623636 4.922576 5.277570 5.130225 0.000000 5.275783 4.612452 4.077032 5.809180 6.445490 6.756113 5.943912 4.668993 7.203471 8.023734 7.382709 7.373442 5.678545 6.140307 6.536192 5.395998 3.447567 4.131014 3.967700 2.173505 2.487110 2.501537 4.137317 5.153531 4.080789 5.617256 5.989629 6.226846 6.062737 1.100047 0.000000 4.328817 3.316367 2.646751 4.304639 5.443838 5.351958 4.243033 4.171317 5.477461 6.320001 5.613058 5.717096 5.436050 5.809864 6.230554 5.505100 2.812648 2.944645 2.426296 2.185783 3.087943 2.525441 3.597258 4.386831 2.976001 4.392308 4.703853 4.855129 5.084329 1.100658 1.777822 0.000000 3.618515 3.100227 2.851237 4.422196 4.813660 5.258208 4.872881 2.997967 6.200722 6.892076 6.610170 6.359649 4.128096 4.718941 4.889147 4.004857 2.801678 3.627102 3.359317 2.183239 2.536356 3.088478 2.948242 3.902205 2.499272 4.908945 4.970975 5.663802 5.438924 1.100606 1.782505 1.779752 0.000000 4.562087 4.173745 4.707854 4.964490 5.580816 5.151411 5.820505 4.062455 6.802584 7.424795 7.503253 6.491240 4.978015 5.977058 5.119974 4.862364 2.508731 3.838089 4.278990 2.933545 2.565627 3.918093 1.493840 2.217593 3.100946 4.389161 4.254706 5.467760 4.366763 3.566603 4.292091 4.323213 3.114863 0.000000 4.368514 4.147118 4.512733 5.217611 5.452320 5.575607 6.048274 3.598179 7.185663 7.802252 7.833070 7.027541 4.419892 5.392107 4.735475 4.127000 2.880132 4.243176 4.504042 2.795672 2.325126 3.847286 2.178457 3.092436 3.164298 5.075146 4.989398 6.102307 5.187971 3.044167 3.597982 3.937240 2.437017 1.103328 0.000000 4.435554 4.319605 5.045353 5.013302 5.296101 4.975637 6.048798 3.969691 6.972951 7.456500 7.790056 6.642669 4.693306 5.748729 4.605230 4.645842 3.404468 4.582450 4.947274 3.988593 3.656989 4.988679 2.128904 2.417129 3.352738 4.885346 4.520101 5.967663 4.858911 4.470254 5.219565 5.155884 3.842220 1.099146 1.771984 0.000000 5.669764 5.215516 5.693142 5.928907 6.687400 6.083001 6.702103 5.138971 7.602503 8.282983 8.257172 7.191232 5.995472 7.010058 6.121519 5.774999 2.861341 4.239000 4.887602 3.154915 2.506273 3.955950 2.181363 2.801701 4.119064 4.731618 4.764014 5.809627 4.463249 4.102977 4.684338 4.944246 3.858656 1.109625 1.774657 1.777105 0.000000 5.978898 4.570607 4.406834 4.672779 6.978439 5.361413 4.364122 6.195010 4.935995 5.994795 4.986902 4.621724 7.592858 8.162370 8.073094 7.797958 2.065836 1.101416 1.765183 2.561816 3.483527 2.207122 3.329973 3.618136 3.949482 2.147843 3.081255 2.412389 2.553130 3.397854 4.151908 3.119562 4.118784 4.567276 4.892672 5.428567 4.785730 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.364,.3337,-.1225;-1.0435,-.3209,-.4336;-.8681,-.2754,-1.5171;-.9089,-1.726,.0824;-3.3934,-.233,.1419;-1.1731,-2.0737,1.2063;-.3856,-2.5387,-.8342;-2.2518,1.6577,-.2112;-.1104,-3.875,-.4279;-1.0339,-4.3838,-.1194;.3237,-4.3753,-1.2993;.6032,-3.8855,.4076;-3.4321,2.424,.0036;-4.2078,2.1551,-.7266;-3.82,2.2589,1.0182;-3.1421,3.4718,-.1229;2.3942,.8227,.1509;2.5839,-.5419,-.3224;1.7565,-.8536,-.9917;2.5726,1.8478,-.8643;2.7494,2.812,-.3648;3.4973,1.6145,-1.4156;1.4929,1.0595,1.1832;1.4036,.2435,1.9036;-.2404,.2724,.0542;2.7383,-1.5832,.7761;1.802,-1.7584,1.3262;3.036,-2.5412,.3259;3.5136,-1.2859,1.4983;1.4076,1.9844,-1.8468;1.6135,2.7807,-2.5772;1.2434,1.0503,-2.4054;.4729,2.2332,-1.3216;1.2528,2.4453,1.6866;.8356,3.1196,.9193;.5322,2.4133,2.5159;2.1726,2.9324,2.0712;3.4932,-.5416,-.9439; 0.4807542 0.4104909 0.2665618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9369,-1.3841,-.4092;-.5277,-.9086,-.6582;-.4321,-.6009,-1.709;.5314,-1.9069,-.2839;-2.2999,-2.5309,-.3459;.5731,-2.5039,.7633;1.4745,-1.9971,-1.2208;-2.7599,-.3429,-.2877;2.579,-2.8502,-.9399;2.2401,-3.8846,-.7911;3.239,-2.7907,-1.8111;3.1107,-2.5122,-.0397;-4.1408,-.6316,-.1003;-4.5352,-1.2066,-.9494;-4.2939,-1.2048,.8246;-4.6481,.336,-.0321;1.1924,2.1695,.454;2.2813,1.3834,-.111;1.9117,.692,-.8955;.648,3.1769,-.4408;.0947,3.9202,.1516;1.4961,3.7163,-.8914;.3443,1.579,1.3848;.8144,.8211,2.0145;-.3533,-.0107,-.0324;3.0935,.5846,.8984;2.5332,-.2641,1.3173;3.9839,.1728,.4016;3.4282,1.2226,1.7301;-.2527,2.6222,-1.5461;-.632,3.4388,-2.1779;.2962,1.9223,-2.1944;-1.1151,2.085,-1.1228;-.804,2.3365,1.9691;-1.5549,2.6354,1.2181;-1.3194,1.7074,2.7085;-.4909,3.2638,2.4914;2.9519,2.091,-.6236; 0.000000 1.507975 0.000000 2.137104 1.099121 0.000000 2.526189 1.502815 2.159903 0.000000 1.204603 2.422912 3.011964 2.899986 0.000000 2.988028 2.403552 3.277811 1.206099 3.079770 0.000000 3.559781 2.347344 2.413105 1.332383 3.911137 2.237396 0.000000 1.332815 2.332472 2.739603 3.644116 2.236675 4.108951 4.640883 0.000000 4.777421 3.674258 3.836348 2.347838 4.925274 2.654115 1.423537 5.934299 0.000000 4.883194 4.066308 4.332024 2.662316 4.758429 2.664831 2.081725 6.148005 1.098631 0.000000 5.543822 4.365734 4.275904 3.231789 5.735371 3.717135 2.022839 6.655870 1.094638 1.798577 0.000000 5.185265 4.023881 4.357905 2.660541 5.419307 2.661655 2.082621 6.263534 1.098777 1.790491 1.797752 0.000000 2.349268 3.666450 4.042667 4.846673 2.656455 5.145085 5.886599 1.423118 7.126179 7.195528 7.877239 7.491641 0.000000 2.659853 4.029175 4.216532 5.157951 2.667318 5.541732 6.067570 2.082234 7.301561 7.287096 7.980645 7.809739 1.098799 0.000000 2.666456 4.058451 4.658019 5.000587 2.665449 5.037743 6.171395 2.081621 7.284029 7.244672 8.136790 7.568652 1.098831 1.790385 0.000000 3.232927 4.349624 4.632958 5.649963 3.719114 5.996528 6.659052 2.022719 7.950253 8.114023 8.668824 8.265076 1.094627 1.798350 1.798170 0.000000 4.813048 3.697324 3.872054 4.195085 5.910185 4.724397 4.499433 4.741618 5.391000 6.268985 5.824398 5.083515 6.049480 6.795114 6.451563 6.140808 0.000000 5.053829 3.666476 3.722086 3.730719 6.030356 4.335159 3.648295 5.331571 4.324211 5.311865 4.607701 3.983541 6.730837 7.340080 7.127972 7.008614 1.457070 0.000000 4.399785 2.927223 2.797653 3.005596 5.331717 3.841518 2.743728 4.823327 3.604765 4.589567 3.837929 3.526610 6.246352 6.720891 6.713124 6.625955 2.126407 1.109097 0.000000 5.242670 4.256874 4.128796 5.087625 6.424887 5.807519 5.297341 4.901678 6.348530 7.247263 6.648632 6.212250 6.128080 6.807371 6.724825 6.023858 1.453259 2.448133 2.824627 0.000000 5.707676 4.935640 4.917294 5.859712 6.899221 6.470890 6.229103 5.149344 7.293927 8.149036 7.666558 7.106974 6.222680 6.995226 6.780753 5.947661 2.088402 3.359453 3.849580 1.099797 0.000000 6.166962 5.053634 4.798345 5.737592 7.330410 6.502347 5.722853 5.912251 6.655309 7.637852 6.798872 6.490475 7.162689 7.785561 7.790100 7.065118 2.072441 2.582254 3.052679 1.101459 1.758822 0.000000 4.147605 3.335060 3.863529 3.869345 5.184548 4.136328 4.566749 4.015910 5.478695 6.178999 6.139090 5.140088 5.216218 6.084328 5.438475 5.336426 1.390762 2.455155 2.905746 2.445062 2.657871 3.328012 0.000000 4.278657 3.454897 4.176184 3.578425 5.148499 3.560865 4.341081 4.408061 5.031961 5.661068 5.793064 4.539139 5.580061 6.443266 5.622765 5.853490 2.096656 2.643033 3.112662 3.406735 3.686831 4.158229 1.091739 0.000000 2.129740 1.108229 1.779161 2.107565 3.199873 2.776235 2.949393 2.442797 4.181452 4.723210 4.878258 4.272834 3.838632 4.445159 4.205782 4.308760 2.716450 2.981795 2.523676 3.366056 3.960637 4.248335 2.241131 2.499106 0.000000 5.557911 4.214914 4.542502 3.764269 6.351697 3.988687 3.711735 6.044013 3.929587 4.853451 4.330746 3.235789 7.403520 8.051146 7.601421 7.801338 2.514745 1.522084 2.150925 3.807174 4.547258 3.945015 2.963738 2.548701 3.619627 0.000000 4.921027 3.699542 4.250308 3.044616 5.591394 3.027490 3.250494 5.531671 3.432898 4.199871 4.082766 2.688660 6.832777 7.482577 6.909196 7.331592 2.909561 2.194939 2.489363 4.299498 4.981358 4.668795 2.862335 2.148953 3.196566 1.099858 0.000000 6.175505 4.758855 4.955265 4.088349 6.881530 4.350783 3.692865 6.798571 3.593283 4.574427 3.772691 2.857680 8.179854 8.735203 8.402328 8.644468 3.432552 2.151077 2.499235 4.567602 5.406671 4.518592 4.023810 3.614903 4.362769 1.099643 1.770318 0.000000 6.336818 5.088670 5.482215 4.716072 7.156124 4.793052 4.784425 6.694406 4.943444 5.818176 5.355634 4.145094 8.004877 8.746268 8.145129 8.313738 2.742967 2.175034 3.078164 4.032579 4.569592 4.101708 3.123538 2.659660 4.350570 1.100353 1.783748 1.782119 0.000000 4.492117 3.651065 3.232149 4.766632 5.673284 5.682570 4.942322 4.081806 6.191320 7.008736 6.446866 6.320085 5.272040 5.775433 6.049547 5.180572 2.508713 3.164724 2.972107 1.529943 2.165118 2.164222 3.167776 4.130394 3.038610 4.617888 4.928580 5.267073 5.122625 0.000000 5.300148 4.606566 4.071714 5.789464 6.463456 6.739336 5.907818 4.733091 7.168984 7.987791 7.343474 7.348085 5.761619 6.190670 6.632327 5.510102 3.444827 4.121240 3.957264 2.173648 2.487300 2.502166 4.135859 5.149844 4.071832 5.611642 5.995575 6.215126 6.055553 1.100004 0.000000 4.370974 3.324510 2.670618 4.285792 5.476100 5.330603 4.206843 4.255126 5.437003 6.282346 5.569523 5.677031 5.531188 5.889152 6.321516 5.624744 2.806882 2.927785 2.410516 2.184774 3.088085 2.521110 3.595984 4.381312 2.971899 4.379542 4.702833 4.837296 5.069612 1.100680 1.778118 0.000000 3.635777 3.085813 2.832615 4.398855 4.828447 5.240670 4.835134 3.049134 6.167242 6.855871 6.573002 6.337514 4.192852 4.749941 4.971891 4.090331 2.796061 3.612705 3.339654 2.183131 2.540846 3.087539 2.945177 3.893951 2.482102 4.903982 4.978167 5.655090 5.433610 1.100660 1.783147 1.779448 0.000000 4.558783 4.184446 4.721750 4.986609 5.593657 5.174936 5.843529 4.012197 6.841670 7.455691 7.544845 6.547533 4.922008 5.915565 5.101988 4.773265 2.511736 3.841156 4.276116 2.936338 2.572748 3.921318 1.494576 2.217597 3.117460 4.405274 4.280767 5.482978 4.382852 3.569576 4.294474 4.326277 3.117664 0.000000 4.353155 4.139481 4.505746 5.219344 5.449015 5.580993 6.048567 3.548116 7.199814 7.806997 7.848616 7.060297 4.370090 5.323655 4.733257 4.051882 2.889391 4.248638 4.501257 2.810338 2.347221 3.863558 2.179654 3.088644 3.163743 5.090817 5.012965 6.116383 5.204791 3.055551 3.609727 3.947160 2.444598 1.103309 0.000000 4.433839 4.336493 5.062624 5.044213 5.315512 5.010087 6.080207 3.905897 7.019995 7.495888 7.838379 6.707022 4.617429 5.675747 4.569242 4.524607 3.406664 4.584771 4.945713 3.993526 3.665233 4.992210 2.129950 2.412578 3.376116 4.900151 4.545896 5.983529 4.871572 4.480643 5.229501 5.166717 3.855292 1.099158 1.771445 0.000000 5.666327 5.227828 5.708125 5.956873 6.700892 6.114351 6.732028 5.087218 7.653699 8.326652 8.311549 7.262284 5.934018 6.941243 6.099966 5.676476 2.860397 4.241917 4.884439 3.146787 2.499668 3.949228 2.181876 2.810364 4.136553 4.750201 4.792728 5.826340 4.483941 4.095057 4.674731 4.937202 3.852484 1.109380 1.774385 1.776486 0.000000 6.001915 4.594186 4.458306 4.685924 7.001566 5.356850 4.387698 6.217900 4.965348 6.020202 5.032316 4.642830 7.615350 8.187703 8.090870 7.822470 2.064824 1.101462 1.764460 2.553583 3.480061 2.198339 3.330999 3.625059 3.961250 2.146172 3.080445 2.407421 2.553599 3.376828 4.132467 3.090172 4.097561 4.570488 4.898986 5.430899 4.788725 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3626,.3938,-.138;-1.0604,-.2972,-.4552;-.8937,-.2696,-1.5413;-.9654,-1.7,.0755;-3.4126,-.1443,.1053;-1.2371,-2.0271,1.2041;-.4634,-2.5358,-.8326;-2.206,1.7165,-.1853;-.2453,-3.8798,-.417;-1.1903,-4.3465,-.1071;.1678,-4.4037,-1.2848;.4659,-3.9162,.4197;-3.3647,2.511,.0416;-4.1384,2.2905,-.7068;-3.7712,2.3241,1.0452;-3.0416,3.5532,-.0458;2.4267,.7668,.1598;2.5876,-.616,-.2704;1.7573,-.9278,-.9365;2.6454,1.7531,-.8849;2.837,2.7309,-.4193;3.5726,1.4798,-1.413;1.5167,1.0591,1.1701;1.3903,.2694,1.9132;-.2419,.2787,.0207;2.7166,-1.6325,.8551;1.774,-1.7822,1.4016;3.0054,-2.6056,.4323;3.49,-1.3278,1.5761;1.4991,1.875,-1.8908;1.7305,2.6414,-2.6451;1.3284,.9243,-2.4184;.5602,2.1567,-1.3901;1.2959,2.466,1.6237;.89,3.1193,.8327;.5735,2.4746,2.452;2.2218,2.9527,1.9933;3.4996,-.6534,-.8868; 0.4809220 0.4069457 0.2653253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0065,-1.359,-.4132;-.5926,-.9474,-.7194;-.5002,-.7356,-1.7933;.4775,-1.893,-.2614;-2.4185,-2.4803,-.2772;.5194,-2.4255,.818;1.4436,-2.0126,-1.1765;-2.7833,-.274,-.3453;2.5793,-2.7876,-.8125;2.2838,-3.8118,-.5474;3.2357,-2.7985,-1.6887;3.1018,-2.3316,.0402;-4.1669,-.4855,-.094;-4.6201,-1.0945,-.8886;-4.3104,-.9906,.8714;-4.6282,.5069,-.0716;1.2134,2.1157,.4474;2.3137,1.3739,-.1526;1.9467,.605,-.8629;.6349,3.1541,-.3907;.0408,3.8244,.248;1.4621,3.7631,-.7888;.3752,1.4245,1.3142;.8625,.6328,1.8876;-.3958,.0132,-.1863;3.2373,.7021,.8557;2.7686,-.1681,1.3394;4.1375,.3378,.3399;3.5461,1.4104,1.6391;-.237,2.6437,-1.5406;-.6126,3.486,-2.1399;.3327,1.982,-2.211;-1.1031,2.0807,-1.1607;-.8288,2.0724,1.9155;-1.5895,2.357,1.1675;-1.3082,1.3729,2.6146;-.5854,2.9912,2.4874;2.8955,2.0917,-.75; 0.000000 1.504088 0.000000 2.135953 1.098551 0.000000 2.545296 1.499687 2.154636 0.000000 1.202262 2.424666 3.003724 2.954957 0.000000 3.005555 2.405151 3.273285 1.204298 3.135800 0.000000 3.593472 2.343037 2.406208 1.336054 3.992866 2.236622 0.000000 1.336109 2.322128 2.742659 3.641515 2.237265 4.109661 4.645421 0.000000 4.819768 3.668290 3.828408 2.349832 5.035739 2.651947 1.422330 5.940853 0.000000 4.943793 4.063052 4.332026 2.650762 4.894613 2.626698 2.082989 6.183208 1.098421 0.000000 5.583883 4.361450 4.268926 3.234951 5.836360 3.714987 2.022779 6.663758 1.094903 1.798744 0.000000 5.219788 4.017663 4.345544 2.677713 5.531340 2.698607 2.081246 6.246272 1.099069 1.790365 1.795875 0.000000 2.352053 3.657868 4.049067 4.855866 2.658858 5.153272 5.914520 1.422120 7.164308 7.271953 7.917794 7.500648 0.000000 2.669615 4.033740 4.233311 5.197760 2.672359 5.576582 6.139589 2.083867 7.396236 7.427266 8.078216 7.875324 1.098911 0.000000 2.663425 4.044048 4.656532 5.002139 2.667892 5.038682 6.192470 2.079907 7.316600 7.311330 8.171049 7.578216 1.098920 1.790034 0.000000 3.236029 4.338305 4.642058 5.644836 3.721395 5.990683 6.666038 2.022061 7.959388 8.164210 8.682304 8.235472 1.094698 1.797804 1.798048 0.000000 4.814839 3.742444 4.010930 4.136881 5.902458 4.608875 4.442198 4.723626 5.243676 6.105049 5.727351 4.848802 6.000663 6.791229 6.351546 6.081344 0.000000 5.118717 3.762501 3.880746 3.749150 6.104411 4.312447 3.643330 5.360207 4.221920 5.200857 4.540804 3.793342 6.742379 7.396810 7.107653 6.996356 1.456353 0.000000 4.437050 2.979699 2.941158 2.959783 5.377415 3.747856 2.683927 4.838681 3.451536 4.440940 3.731999 3.282356 6.257522 6.783209 6.686168 6.623086 2.129938 1.109193 0.000000 5.229320 4.293838 4.287842 5.051201 6.409530 5.710175 5.288333 4.841240 6.266048 7.160174 6.624428 6.030327 6.032613 6.775953 6.574771 5.899979 1.454421 2.458514 2.905441 0.000000 5.612145 4.909855 5.025229 5.756589 6.787657 6.294014 6.169873 5.012363 7.161539 7.998479 7.604022 6.878187 6.033006 6.871033 6.519647 5.736489 2.081900 3.366229 3.902641 1.100055 0.000000 6.197420 5.139557 5.009753 5.765292 7.368838 6.462877 5.788714 5.875157 6.645376 7.623193 6.856407 6.365666 7.086547 7.784536 7.659997 6.943249 2.074552 2.614987 3.195877 1.101629 1.760335 0.000000 4.050295 3.270804 3.884504 3.674075 5.058135 3.884538 4.377075 3.951560 5.207996 5.876054 5.918961 4.813108 5.124691 6.012593 5.290017 5.272296 1.389861 2.431447 2.807246 2.442443 2.647239 3.327567 0.000000 4.182393 3.377979 4.156802 3.338561 5.014196 3.258054 4.089562 4.370289 4.683745 5.263508 5.495130 4.149132 5.520167 6.383556 5.516065 5.831157 2.096801 2.611140 2.956591 3.405820 3.681000 4.161918 1.092285 0.000000 2.128083 1.116033 1.775947 2.098036 3.211953 2.791649 2.909916 2.409886 4.133771 4.684174 4.832252 4.216948 3.805051 4.423211 4.177369 4.262667 2.722514 3.032217 2.509036 3.312033 3.860633 4.228060 2.199565 2.503720 0.000000 5.775485 4.457589 4.801426 3.949551 6.587777 4.143724 3.836251 6.216295 3.923552 4.822227 4.327666 3.144380 7.558771 8.246795 7.735222 7.922431 2.502231 1.523524 2.151427 3.786627 4.509509 3.901992 2.987248 2.590270 3.841897 0.000000 5.224174 4.017931 4.563060 3.284350 5.904690 3.229055 3.389311 5.802812 3.395351 4.131843 4.038176 2.545549 7.089219 7.772753 7.142006 7.560435 2.903480 2.193377 2.474514 4.310822 4.957027 4.657312 2.874975 2.139017 3.517735 1.100397 0.000000 6.418395 5.014791 5.216497 4.328238 7.162634 4.577680 3.883415 6.981488 3.677534 4.630656 3.842529 2.878950 8.356445 8.958645 8.568252 8.777073 3.423926 2.154676 2.513568 4.553511 5.380385 4.490569 4.035518 3.634356 4.575340 1.099649 1.768831 0.000000 6.535547 5.315123 5.723603 4.892900 7.374659 4.954735 4.905588 6.843659 4.956659 5.800539 5.374551 4.093508 8.129509 8.907916 8.251013 8.400161 2.712745 2.174935 3.076759 3.954208 4.477687 3.971518 3.187518 2.805062 4.563248 1.100313 1.784929 1.785548 0.000000 4.519323 3.700955 3.398953 4.767468 5.710572 5.641994 4.963717 4.052846 6.161310 7.001088 6.457516 6.196837 5.227777 5.797534 5.968191 5.099718 2.516898 3.169396 3.063345 1.530690 2.161088 2.169093 3.164078 4.123802 2.962965 4.645768 5.023414 5.290619 5.093475 0.000000 5.329042 4.655468 4.237286 5.800937 6.505956 6.706443 5.949048 4.697883 7.163070 8.011491 7.382989 7.238434 5.708962 6.213447 6.540794 5.410917 3.450555 4.119920 4.059681 2.173983 2.498712 2.491303 4.142041 5.151499 3.990495 5.616581 6.073798 6.214933 5.990327 1.099855 0.000000 4.457116 3.414989 2.872829 4.340174 5.587480 5.351175 4.273283 4.275431 5.454583 6.335803 5.617224 5.598483 5.551283 5.978590 6.316301 5.600306 2.803692 2.920804 2.513647 2.186046 3.086484 2.543728 3.569256 4.347378 2.916508 4.413576 4.812678 4.867000 5.047364 1.100837 1.777879 0.000000 3.634014 3.102319 2.948717 4.370000 4.828321 5.181973 4.820885 3.005335 6.114092 6.824139 6.550621 6.212229 4.136421 4.746023 4.883506 4.011107 2.820216 3.631878 3.401112 2.183090 2.516637 3.090167 2.956527 3.905391 2.392501 4.980535 5.128136 5.723141 5.468395 1.100757 1.781734 1.781717 0.000000 4.310932 4.014586 4.663433 4.708377 5.297278 4.822078 5.604510 3.799499 6.532702 7.097722 7.296262 6.193619 4.660889 5.680305 4.753287 4.564521 2.515491 3.826235 4.192275 2.937820 2.570237 3.926776 1.493582 2.221133 2.974089 4.419692 4.277003 5.491405 4.433307 3.552646 4.300139 4.287747 3.088345 0.000000 4.059696 3.933549 4.417798 4.937232 5.115973 5.238447 5.812664 3.261207 6.911321 7.483158 7.617059 6.727698 4.039098 5.032366 4.324057 3.767214 2.903996 4.236069 4.438040 2.830414 2.378357 3.887977 2.179706 3.082789 2.958229 5.112135 5.039723 6.128725 5.243370 3.040650 3.628775 3.905080 2.394419 1.104155 0.000000 4.137458 4.124445 4.952607 4.703825 4.943862 4.582098 5.779816 3.694396 6.645887 7.055679 7.521072 6.308662 4.354548 5.415596 4.199759 4.357497 3.406952 4.558076 4.824588 3.997504 3.664731 4.997059 2.127838 2.405875 3.244457 4.919922 4.541105 5.991848 4.951546 4.475311 5.249218 5.133198 3.846481 1.099039 1.772435 0.000000 5.418241 5.078945 5.676333 5.704422 6.398411 5.774727 6.525222 4.849318 7.368801 7.982696 8.096997 6.922159 5.619464 6.660999 5.686993 5.391149 2.857249 4.241493 4.830048 3.130363 2.470098 3.939759 2.180261 2.831600 4.006658 4.745032 4.748509 5.827400 4.504206 4.058005 4.653804 4.892497 3.795476 1.109313 1.775562 1.776909 0.000000 6.004219 4.626435 4.540145 4.686478 7.026002 5.339428 4.374360 6.165115 4.889971 5.938593 4.991089 4.498100 7.546553 8.164291 8.003435 7.718715 2.064906 1.100258 1.767238 2.523568 3.485374 2.202244 3.325366 3.635783 3.933294 2.150859 3.080332 2.409766 2.568129 3.277552 4.022806 2.952043 4.019699 4.579912 4.884949 5.432207 4.838081 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4274,-.1001,-.1631;-1.0347,-.5321,-.532;-.9279,-.5196,-1.6252;-.5836,-1.8431,.0398;-3.352,-.813,.1242;-.7432,-2.196,1.1801;.1048,-2.5532,-.8584;-2.5162,1.2311,-.2344;.6934,-3.7653,-.403;-.0717,-4.4436,-.0018;1.1783,-4.2162,-1.275;1.4405,-3.5633,.3774;-3.783,1.8097,.0533;-4.5466,1.4487,-.6497;-4.0945,1.5652,1.0784;-3.6556,2.8918,-.0532;2.1871,1.2245,.2029;2.6892,-.0463,-.3013;1.9218,-.5783,-.9;2.1731,2.313,-.7617;2.0668,3.2608,-.2135;3.1631,2.3466,-1.2436;1.1807,1.1786,1.1603;1.2256,.3171,1.8304;-.3256,.2318,-.1331;3.2007,-.9892,.7805;2.3855,-1.4226,1.3793;3.7361,-1.8272,.3111;3.8925,-.4695,1.4602;1.078,2.2169,-1.8268;1.1523,3.0593,-2.5301;1.1655,1.2857,-2.4073;.0773,2.2405,-1.3687;.5416,2.4249,1.679;-.0136,2.9841,.9055;-.1771,2.1646,2.4686;1.2715,3.1333,2.1216;3.5122,.1866,-.9934; 0.4925021 0.4073315 0.2677181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9558,-1.375,-.4096;-.5436,-.9186,-.6667;-.4439,-.6339,-1.7233;.5179,-1.903,-.2667;-2.3324,-2.5148,-.3181;.5568,-2.4839,.7889;1.4696,-2.0014,-1.1952;-2.7675,-.3207,-.3233;2.5862,-2.8278,-.8858;2.2644,-3.8626,-.7051;3.2483,-2.7846,-1.7565;3.1102,-2.4529,.0044;-4.1519,-.5856,-.1279;-4.5546,-1.1821,-.9582;-4.312,-1.1271,.8147;-4.6467,.3901,-.0903;1.1993,2.1512,.4473;2.2867,1.3776,-.1367;1.9106,.6666,-.9003;.6379,3.1691,-.4256;.0796,3.8915,.188;1.4767,3.7285,-.8694;.3616,1.5312,1.3678;.843,.7639,1.9777;-.3641,-.0028,-.0629;3.1335,.6087,.8678;2.5961,-.2444,1.3077;4.0217,.2059,.3599;3.4702,1.2645,1.6848;-.2676,2.6304,-1.5353;-.65,3.4563,-2.153;.2781,1.9405,-2.1969;-1.1286,2.0878,-1.1159;-.7953,2.2604,1.9696;-1.553,2.5624,1.2263;-1.2986,1.6094,2.6983;-.4937,3.1821,2.5084;2.9316,2.0892,-.6754; 0.000000 1.506310 0.000000 2.135660 1.098746 0.000000 2.533494 1.501953 2.158059 0.000000 1.203878 2.422709 3.013127 2.915697 0.000000 2.996531 2.404105 3.276359 1.205463 3.094178 0.000000 3.569803 2.346218 2.410442 1.333295 3.935580 2.236705 0.000000 1.333348 2.328381 2.730809 3.647041 2.236823 4.119139 4.640946 0.000000 4.792463 3.672702 3.833547 2.348709 4.961183 2.653542 1.423226 5.938392 0.000000 4.907723 4.068560 4.335368 2.661258 4.805955 2.654971 2.082279 6.165289 1.098560 0.000000 5.557338 4.364375 4.273000 3.232909 5.769413 3.716658 2.022882 6.656927 1.094716 1.798689 0.000000 5.195942 4.019264 4.350279 2.663794 5.452505 2.671349 2.081935 6.261077 1.098864 1.790496 1.797216 0.000000 2.350570 3.663511 4.036970 4.854055 2.658643 5.159028 5.894517 1.422986 7.141716 7.227764 7.889906 7.499472 0.000000 2.663067 4.030268 4.217138 5.169961 2.669091 5.556398 6.084351 2.082979 7.328403 7.331323 8.005674 7.828855 1.098807 0.000000 2.666790 4.054518 4.652628 5.009908 2.669746 5.054334 6.183152 2.081057 7.305416 7.282958 8.155730 7.583049 1.098799 1.790299 0.000000 3.233892 4.345144 4.623702 5.653511 3.721022 6.009041 6.659511 2.022549 7.956274 8.137934 8.670930 8.261976 1.094641 1.798183 1.798076 0.000000 4.808716 3.701695 3.894701 4.172661 5.901781 4.691855 4.473818 4.737123 5.337741 6.215148 5.780798 5.004556 6.037960 6.796667 6.423158 6.129134 0.000000 5.064665 3.682932 3.744278 3.729350 6.043212 4.331302 3.633910 5.335241 4.282062 5.270906 4.568593 3.920528 6.731319 7.350609 7.121938 7.003544 1.456764 0.000000 4.399820 2.930927 2.812866 2.990659 5.335138 3.822506 2.720187 4.815874 3.559160 4.547133 3.799119 3.462489 6.238494 6.724617 6.699203 6.612895 2.127479 1.109070 0.000000 5.232295 4.261847 4.161411 5.076053 6.414162 5.782542 5.293205 4.877124 6.322267 7.222750 6.635692 6.156655 6.093360 6.795530 6.670634 5.980134 1.453738 2.451911 2.847417 0.000000 5.677744 4.925051 4.940321 5.828859 6.864064 6.421390 6.210596 5.109880 7.251583 8.105341 7.641477 7.033467 6.168536 6.966501 6.698207 5.888598 2.085562 3.361060 3.864840 1.100009 0.000000 6.167612 5.071274 4.842351 5.744260 7.334310 6.495342 5.739118 5.891314 6.649563 7.633577 6.807805 6.453039 7.130394 7.778088 7.740916 7.017636 2.073278 2.592277 3.092652 1.101544 1.759643 0.000000 4.120167 3.310609 3.858919 3.806572 5.144930 4.061295 4.502881 4.010109 5.387818 6.083623 6.059745 5.028591 5.204791 6.077967 5.405087 5.339567 1.390466 2.448130 2.879443 2.444438 2.653746 3.328111 0.000000 4.255317 3.427314 4.160206 3.500800 5.109212 3.470335 4.255232 4.416691 4.913119 5.533734 5.685223 4.402482 5.586050 6.445235 5.612692 5.878180 2.096112 2.632839 3.071196 3.406333 3.683445 4.158890 1.092041 0.000000 2.129940 1.111484 1.778047 2.104793 3.201463 2.780118 2.939199 2.438292 4.166777 4.713697 4.863732 4.251829 3.832918 4.444402 4.197603 4.300630 2.710108 2.989665 2.514704 3.346183 3.927592 4.238139 2.219656 2.491821 0.000000 5.609701 4.267165 4.588679 3.799690 6.406216 4.026152 3.719878 6.091403 3.896747 4.818929 4.291312 3.181156 7.449529 8.102430 7.645350 7.842016 2.509428 1.522274 2.150652 3.802214 4.534869 3.936515 2.963853 2.549958 3.670667 0.000000 4.994731 3.769653 4.310427 3.090073 5.664637 3.072950 3.258890 5.606638 3.388991 4.153601 4.033269 2.615387 6.907439 7.559519 6.981654 7.403680 2.903479 2.193808 2.484957 4.300118 4.969111 4.666553 2.854718 2.130480 3.271031 1.100053 0.000000 6.230778 4.812517 4.998656 4.137261 6.945291 4.407315 3.715324 6.843826 3.579921 4.557930 3.744429 2.833114 8.226332 8.787367 8.451868 8.682018 3.428966 2.151645 2.501449 4.565968 5.399378 4.516330 4.021022 3.610086 4.411103 1.099614 1.770132 0.000000 6.387141 5.138687 5.526230 4.749513 7.208704 4.831252 4.791975 6.742018 4.912905 5.783838 5.318615 4.095453 8.050178 8.795989 8.187739 8.354587 2.733946 2.175170 3.077787 4.012900 4.542836 4.070547 3.136074 2.690442 4.400305 1.100384 1.784146 1.783316 0.000000 4.490045 3.664112 3.274477 4.772648 5.676094 5.677756 4.958513 4.053064 6.193419 7.018450 6.460099 6.294458 5.235568 5.765989 5.999845 5.126674 2.512416 3.170231 3.000731 1.530204 2.163493 2.166058 3.167289 4.130167 3.018456 4.629250 4.954561 5.279059 5.119170 0.000000 5.299676 4.621702 4.117932 5.800407 6.469309 6.737713 5.932667 4.700813 7.181197 8.009748 7.369071 7.328879 5.718556 6.179714 6.574606 5.443322 3.447447 4.124446 3.988548 2.173691 2.490372 2.498876 4.138241 5.151776 4.051669 5.616878 6.017365 6.221335 6.042245 1.099978 0.000000 4.379272 3.345312 2.715405 4.307666 5.495006 5.344876 4.238086 4.230799 5.457414 6.312383 5.598436 5.671722 5.503432 5.885671 6.288855 5.576325 2.808011 2.931849 2.443142 2.185487 3.087654 2.528950 3.589068 4.373888 2.956875 4.395405 4.735907 4.853929 5.070891 1.100716 1.777946 0.000000 3.629650 3.095530 2.871490 4.399847 4.823880 5.231517 4.845427 3.019161 6.165705 6.862045 6.580843 6.311906 4.155003 4.738683 4.919068 4.038699 2.804794 3.623215 3.361976 2.183158 2.532480 3.088682 2.949428 3.900048 2.462520 4.928330 5.018573 5.678478 5.447069 1.100668 1.782525 1.780190 0.000000 4.497018 4.137523 4.705044 4.904997 5.513469 5.072438 5.771311 3.976064 6.743653 7.348855 7.462282 6.428778 4.875031 5.878358 5.017547 4.751235 2.511486 3.835974 4.254181 2.935429 2.569088 3.921345 1.494037 2.218867 3.072281 4.401932 4.267699 5.478598 4.389408 3.563595 4.294981 4.314402 3.108238 0.000000 4.282708 4.088990 4.488518 5.143707 5.363820 5.487011 5.985672 3.491236 7.116781 7.719016 7.780762 6.956416 4.300941 5.272854 4.625326 4.002877 2.889869 4.243305 4.484793 2.810190 2.347418 3.864062 2.179244 3.088702 3.107417 5.090086 5.009977 6.114032 5.208393 3.046844 3.610303 3.931725 2.427251 1.103552 0.000000 4.358683 4.276044 5.031277 4.942492 5.213160 4.882963 5.988371 3.874768 6.901181 7.363486 7.734783 6.572414 4.576842 5.636042 4.485243 4.524741 3.405865 4.576647 4.913026 3.992675 3.661847 4.992091 2.128990 2.412562 3.331223 4.898491 4.531978 5.978555 4.887428 4.475319 5.231331 5.153537 3.847892 1.099121 1.771913 0.000000 5.605322 5.186460 5.698368 5.880702 6.620008 6.013571 6.666297 5.045657 7.558098 8.219526 8.233651 7.142177 5.876078 6.895994 6.001424 5.638782 2.859527 4.240717 4.871085 3.144680 2.493239 3.948458 2.181244 2.813517 4.095375 4.740247 4.767508 5.819123 4.479669 4.087374 4.672047 4.927172 3.838781 1.109448 1.774810 1.776824 0.000000 5.996574 4.596082 4.461802 4.683076 7.002504 5.356962 4.375004 6.197741 4.933671 5.989146 5.002369 4.596213 7.591503 8.174695 8.064421 7.788431 2.065206 1.101109 1.765496 2.547479 3.482423 2.200372 3.330272 3.627337 3.951418 2.148075 3.080737 2.409811 2.557488 3.356695 4.108551 3.062357 4.084009 4.573248 4.894103 5.431964 4.802409 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3944,.209,-.1399;-1.0485,-.382,-.4688;-.8963,-.3479,-1.5564;-.8215,-1.7661,.0685;-3.398,-.4022,.1222;-1.0559,-2.1139,1.1987;-.2475,-2.5559,-.8394;-2.3374,1.5394,-.2079;.1131,-3.8658,-.4154;-.7729,-4.4227,-.0812;.561,-4.3556,-1.286;.841,-3.8198,.4065;-3.5464,2.2508,.0313;-4.3163,1.9656,-.699;-3.9194,2.0482,1.0448;-3.3015,3.3124,-.0746;2.3474,.9466,.1673;2.6305,-.4038,-.3001;1.8148,-.7854,-.9474;2.4776,1.9819,-.845;2.5702,2.9564,-.3433;3.4312,1.8169,-1.3711;1.4035,1.118,1.1737;1.3451,.2948,1.8889;-.2692,.2635,-.009;2.8902,-1.4192,.8039;1.9802,-1.6711,1.3685;3.2638,-2.3521,.3576;3.6459,-1.0481,1.5125;1.3316,2.0328,-1.8577;1.5023,2.8358,-2.5898;1.2454,1.0856,-2.4117;.3693,2.222,-1.3582;1.0407,2.4813,1.6655;.5786,3.1149,.8891;.3142,2.3928,2.4855;1.9109,3.0456,2.0596;3.523,-.3392,-.9417; 0.4832183 0.4084474 0.2662717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9404,-1.3778,-.406;-.5287,-.9103,-.6493;-.4275,-.6059,-1.7002;.5301,-1.9049,-.2656;-2.307,-2.522,-.3235;.5686,-2.4982,.7834;1.4771,-1.9986,-1.1984;-2.7615,-.3319,-.3199;2.5887,-2.8376,-.904;2.2602,-3.8739,-.7455;3.2522,-2.7803,-1.7728;3.1128,-2.4842,-.0053;-4.1458,-.61,-.1411;-4.5336,-1.2057,-.979;-4.3116,-1.1577,.7969;-4.6494,.3612,-.1041;1.1946,2.1592,.4468;2.2784,1.3778,-.1338;1.9013,.684,-.9125;.6368,3.1716,-.4346;.0891,3.9073,.1728;1.4779,3.7174,-.8909;.3584,1.5585,1.3814;.8395,.7984,2.0005;-.3535,-.0074,-.027;3.1025,.582,.8681;2.5461,-.2655,1.2947;3.9868,.1688,.3617;3.4462,1.2218,1.6948;-.2792,2.6267,-1.5323;-.664,3.4487,-2.1538;.259,1.9296,-2.1926;-1.1383,2.0899,-1.1018;-.7844,2.3091,1.984;-1.5409,2.6175,1.2424;-1.2939,1.671,2.7197;-.4663,3.2299,2.515;2.9403,2.0874,-.6548; 0.000000 1.506803 0.000000 2.135320 1.098753 0.000000 2.529979 1.502590 2.159271 0.000000 1.204313 2.422000 3.016507 2.904046 0.000000 2.994145 2.403817 3.277365 1.205758 3.081436 0.000000 3.562577 2.347154 2.412152 1.332499 3.919026 2.236607 0.000000 1.332496 2.329852 2.725414 3.648578 2.236695 4.123089 4.638404 0.000000 4.784481 3.673933 3.835537 2.348432 4.940126 2.653930 1.423484 5.936672 0.000000 4.898029 4.070706 4.337597 2.664637 4.781827 2.663010 2.082126 6.159909 1.098597 0.000000 5.549600 4.365199 4.274733 3.232295 5.750884 3.716914 2.022934 6.653592 1.094660 1.798682 0.000000 5.188335 4.019030 4.351315 2.659598 5.429290 2.663632 2.082062 6.264060 1.098809 1.790540 1.797580 0.000000 2.350270 3.664937 4.032001 4.853530 2.658935 5.161967 5.887511 1.423258 7.134273 7.214972 7.880595 7.497884 0.000000 2.661353 4.029235 4.211879 5.161288 2.668298 5.550607 6.066672 2.082794 7.307219 7.302732 7.982999 7.813423 1.098772 0.000000 2.667980 4.057425 4.650414 5.012919 2.671069 5.060982 6.180342 2.081358 7.302669 7.276362 8.151525 7.584474 1.098753 1.790374 0.000000 3.233311 4.346720 4.616031 5.655898 3.721212 6.015971 6.655808 2.022687 7.953769 8.129621 8.665428 8.267883 1.094624 1.798286 1.798071 0.000000 4.802681 3.686865 3.858283 4.179303 5.896475 4.711349 4.480346 4.737570 5.360603 6.241412 5.793003 5.044282 6.044384 6.794665 6.437646 6.139180 0.000000 5.046315 3.657988 3.702725 3.721579 6.022484 4.334486 3.629741 5.325282 4.296329 5.287150 4.574247 3.953114 6.724758 7.334290 7.122041 7.002128 1.456856 0.000000 4.389270 2.918201 2.776183 3.000219 5.323068 3.844298 2.730909 4.808820 3.588056 4.575039 3.816602 3.511167 6.231931 6.706893 6.701781 6.608295 2.126806 1.109024 0.000000 5.228767 4.250464 4.123603 5.080517 6.410593 5.799585 5.293416 4.882291 6.335662 7.236790 6.637492 6.188921 6.104165 6.796332 6.689322 5.996051 1.453581 2.450168 2.831160 0.000000 5.690876 4.926092 4.913625 5.845414 6.879199 6.452377 6.219770 5.132253 7.273269 8.130397 7.649441 7.072826 6.199972 6.988456 6.738752 5.925030 2.086357 3.359396 3.853728 1.100027 0.000000 6.154681 5.049724 4.793318 5.735811 7.319608 6.500999 5.724182 5.890260 6.648384 7.632806 6.793033 6.474254 7.135445 7.770560 7.754567 7.030451 2.072969 2.586051 3.062820 1.101528 1.759538 0.000000 4.135282 3.317421 3.846843 3.838938 5.163430 4.105888 4.534241 4.025146 5.433488 6.136052 6.094931 5.084539 5.225709 6.094519 5.433969 5.358966 1.390625 2.452609 2.899565 2.444963 2.655256 3.328273 0.000000 4.272489 3.436949 4.155951 3.541010 5.130881 3.524469 4.296754 4.430456 4.971520 5.602560 5.732857 4.468321 5.605619 6.462443 5.639899 5.894803 2.095760 2.638491 3.102620 3.406355 3.683633 4.157889 1.092005 0.000000 2.130671 1.110452 1.778557 2.106726 3.198006 2.776856 2.947496 2.447395 4.175567 4.721994 4.872143 4.260245 3.841620 4.451449 4.203414 4.312441 2.704695 2.976085 2.519164 3.354590 3.944725 4.239598 2.223122 2.486558 0.000000 5.558300 4.208951 4.524132 3.753335 6.349638 3.989428 3.683987 6.052564 3.885603 4.813299 4.278026 3.188141 7.414709 8.057143 7.615843 7.815816 2.511022 1.521881 2.150347 3.805621 4.541082 3.945068 2.957603 2.539809 3.618353 0.000000 4.925216 3.694500 4.234041 3.030918 5.591339 3.026000 3.218960 5.548170 3.384021 4.155016 4.028890 2.633120 6.852886 7.495032 6.933396 7.356996 2.902574 2.193777 2.487827 4.295329 4.970697 4.667007 2.849680 2.131342 3.197024 1.099967 0.000000 6.173542 4.751483 4.933269 4.079562 6.879127 4.356025 3.664729 6.801112 3.548972 4.533237 3.713860 2.817265 8.185298 8.734049 8.415034 8.650944 3.430049 2.150707 2.497697 4.568718 5.404029 4.522762 4.017036 3.603861 4.361214 1.099597 1.770543 0.000000 6.339265 5.083358 5.465484 4.703552 7.154665 4.790576 4.755921 6.708873 4.895687 5.772986 5.298898 4.090911 8.022782 8.758930 8.164078 8.337652 2.739704 2.175269 3.078014 4.028485 4.560508 4.097245 3.121913 2.658556 4.348915 1.100413 1.783941 1.782745 0.000000 4.479249 3.654006 3.240294 4.774411 5.664058 5.687314 4.958684 4.047827 6.203003 7.023145 6.462487 6.321234 5.230905 5.752596 6.000593 5.125543 2.511468 3.171292 2.985371 1.530081 2.164054 2.165310 3.168210 4.132194 3.034799 4.623701 4.933471 5.275127 5.125092 0.000000 5.289531 4.613282 4.086737 5.801090 6.457436 6.746264 5.930374 4.696376 7.187399 8.009625 7.367615 7.353835 5.713818 6.165798 6.575050 5.442263 3.446748 4.126358 3.970465 2.173599 2.488078 2.500968 4.137167 5.151990 4.069972 5.615700 5.999346 6.222117 6.055098 1.100015 0.000000 4.355169 3.326673 2.672481 4.300015 5.467522 5.343904 4.231098 4.212405 5.460158 6.307036 5.596277 5.692934 5.482729 5.854121 6.273628 5.560039 2.809677 2.936182 2.426311 2.185408 3.087908 2.525178 3.594593 4.381604 2.969318 4.389670 4.712786 4.849847 5.076504 1.100681 1.777943 0.000000 3.626619 3.094694 2.851391 4.409238 4.820885 5.245761 4.854327 3.018522 6.181339 6.873352 6.591277 6.340004 4.154278 4.733273 4.921623 4.038858 2.800934 3.621862 3.354242 2.183185 2.536561 3.088271 2.947690 3.899218 2.483929 4.913082 4.986557 5.665551 5.439843 1.100639 1.782696 1.779787 0.000000 4.543290 4.166977 4.711436 4.954464 5.566164 5.136342 5.813560 4.023952 6.797526 7.412742 7.503945 6.490005 4.933212 5.932081 5.086217 4.805572 2.510360 3.838391 4.271228 2.934861 2.568629 3.919918 1.494108 2.217979 3.097719 4.397271 4.265657 5.475100 4.377624 3.566603 4.293578 4.321619 3.113791 0.000000 4.340369 4.128899 4.504287 5.197647 5.427027 5.552555 6.031037 3.553811 7.170661 7.780620 7.823133 7.017145 4.372194 5.339183 4.703960 4.070235 2.885527 4.244812 4.497859 2.803949 2.337731 3.856667 2.179024 3.090338 3.148231 5.083789 5.001826 6.109616 5.198474 3.048154 3.604781 3.938526 2.436386 1.103386 0.000000 4.413916 4.312556 5.046781 5.002616 5.279018 4.959843 6.041107 3.924888 6.966549 7.442083 7.788660 6.641481 4.638997 5.696570 4.561272 4.577023 3.405496 4.581499 4.937237 3.991169 3.660734 4.990662 2.129230 2.414533 3.353430 4.893152 4.530597 5.975167 4.870415 4.474685 5.225752 5.158369 3.847583 1.099143 1.771809 0.000000 5.651175 5.211282 5.699335 5.923805 6.673027 6.072961 6.700962 5.098161 7.605085 8.278210 8.266508 7.198089 5.944605 6.958792 6.081897 5.708568 2.860532 4.240328 4.882112 3.149660 2.500661 3.951862 2.181478 2.807559 4.117592 4.739255 4.773063 5.817002 4.473626 4.096296 4.678094 4.937411 3.851292 1.109505 1.774622 1.776847 0.000000 5.990811 4.584742 4.437147 4.679641 6.992139 5.359157 4.373960 6.202850 4.943780 6.000598 5.004154 4.620685 7.599506 8.173588 8.076360 7.802990 2.065366 1.101343 1.765063 2.555353 3.482192 2.202504 3.330455 3.622876 3.953614 2.147426 3.080882 2.410225 2.554490 3.380229 4.134099 3.095023 4.102944 4.569999 4.895022 5.430324 4.791382 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3736,.3143,-.1319;-1.0501,-.332,-.4497;-.8837,-.2945,-1.5352;-.8996,-1.7314,.0765;-3.4016,-.2579,.1256;-1.1575,-2.0737,1.2035;-.3672,-2.5443,-.8352;-2.2652,1.6404,-.2028;-.083,-3.8763,-.4212;-1.0024,-4.3878,-.1051;.3496,-4.3802,-1.2914;.6346,-3.878,.411;-3.4485,2.3986,.0224;-4.2221,2.1385,-.7133;-3.8375,2.216,1.0336;-3.1624,3.4495,-.087;2.3909,.8439,.158;2.5999,-.5228,-.3013;1.7746,-.8548,-.9635;2.5669,1.8614,-.8649;2.7235,2.8335,-.3745;3.5015,1.6363,-1.4027;1.474,1.0779,1.177;1.383,.267,1.9026;-.2493,.2718,.0269;2.7776,-1.5509,.8066;1.8461,-1.7414,1.3599;3.0952,-2.5067,.3653;3.5473,-1.2301,1.5246;1.4119,1.9687,-1.8628;1.6149,2.7589,-2.6007;1.2686,1.0253,-2.4114;.4674,2.2098,-1.3518;1.2035,2.4647,1.663;.7761,3.1216,.8863;.4799,2.4279,2.4896;2.1113,2.9746,2.046;3.5061,-.5142,-.9272; 0.4814201 0.4089031 0.2661039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9451,-1.3848,-.4052;-.5386,-.9081,-.6611;-.4481,-.6152,-1.7164;.5292,-1.8929,-.2759;-2.3075,-2.5322,-.3516;.5823,-2.4697,.7818;1.4663,-1.9956,-1.2173;-2.7678,-.3443,-.2777;2.5868,-2.822,-.9215;2.2671,-3.8566,-.7366;3.238,-2.7793,-1.8003;3.1212,-2.4472,-.0374;-4.1493,-.6326,-.0949;-4.5446,-1.1985,-.9498;-4.3043,-1.2147,.8241;-4.6553,.335,-.0174;1.2032,2.1617,.451;2.2872,1.3717,-.1192;1.912,.6816,-.9019;.6606,3.1769,-.4374;.1153,3.9181,.1653;1.5096,3.7145,-.8884;.3477,1.5589,1.3672;.8167,.797,1.9938;-.3647,.0009,-.0471;3.0925,.5697,.8928;2.5218,-.2691,1.3177;3.9771,.1453,.3964;3.4359,1.2082,1.7207;-.2529,2.639,-1.5401;-.6272,3.465,-2.1627;.283,1.9387,-2.1988;-1.1194,2.1097,-1.115;-.8036,2.3122,1.9503;-1.5465,2.6217,1.1955;-1.3268,1.675,2.6771;-.4921,3.2324,2.4859;2.9609,2.0757,-.6327; 0.000000 1.507032 0.000000 2.133681 1.098903 0.000000 2.529276 1.502772 2.159297 0.000000 1.204497 2.421313 2.999197 2.908849 0.000000 2.995665 2.403521 3.277466 1.205929 3.104755 0.000000 3.559607 2.347685 2.412355 1.332322 3.908911 2.236719 0.000000 1.332570 2.331209 2.743073 3.642617 2.237063 4.106507 4.640897 0.000000 4.782357 3.674095 3.835701 2.348167 4.935937 2.653950 1.423396 5.935159 0.000000 4.895172 4.070774 4.340394 2.662465 4.778007 2.658490 2.082280 6.156108 1.098567 0.000000 5.545807 4.365966 4.275215 3.232222 5.736969 3.717012 2.023091 6.657160 1.094663 1.798606 0.000000 5.189564 4.018888 4.349083 2.661295 5.438452 2.667899 2.081956 6.257834 1.098860 1.790190 1.797697 0.000000 2.349516 3.665200 4.040845 4.848615 2.658256 5.150833 5.886646 1.423009 7.131040 7.209407 7.879627 7.493690 0.000000 2.662383 4.026879 4.208220 5.165199 2.672238 5.558688 6.069409 2.082873 7.313902 7.315006 7.986882 7.820173 1.098864 0.000000 2.665696 4.059655 4.656615 5.003298 2.665590 5.045401 6.170732 2.081438 7.288261 7.252533 8.137724 7.576262 1.098764 1.790181 0.000000 3.233082 4.348215 4.635731 5.648810 3.720804 5.994758 6.659247 2.022771 7.951866 8.124404 8.670725 8.259191 1.094672 1.798180 1.797942 0.000000 4.818984 3.700553 3.890400 4.174005 5.916256 4.684525 4.487220 4.751846 5.351189 6.225926 5.798439 5.015853 6.062620 6.803719 6.470875 6.154543 0.000000 5.058933 3.670988 3.739033 3.711179 6.033755 4.298271 3.635666 5.340714 4.280255 5.264689 4.578288 3.909741 6.741394 7.346388 7.143381 7.020229 1.457492 0.000000 4.403862 2.930929 2.813327 2.988690 5.332521 3.812356 2.732302 4.831416 3.568121 4.555152 3.813598 3.463977 6.254371 6.724886 6.724396 6.635608 2.126784 1.108876 0.000000 5.253525 4.263215 4.152668 5.074042 6.435119 5.777229 5.292588 4.917123 6.319116 7.220825 6.631458 6.151771 6.145290 6.819152 6.747419 6.042481 1.454042 2.450650 2.829803 0.000000 5.717657 4.939940 4.940557 5.842452 6.909708 6.434505 6.221655 5.164933 7.260820 8.117318 7.646619 7.042310 6.242067 7.009856 6.805332 5.969133 2.085776 3.358986 3.852539 1.100066 0.000000 6.178296 5.061129 4.823279 5.725318 7.340304 6.472561 5.719666 5.928164 6.624746 7.610423 6.781422 6.425534 7.179856 7.797113 7.812273 7.084213 2.073464 2.585536 3.059434 1.101517 1.759608 0.000000 4.130797 3.314396 3.855893 3.827183 5.171197 4.077644 4.534855 4.004254 5.426204 6.118612 6.099711 5.070865 5.211813 6.075045 5.443254 5.333365 1.390913 2.450744 2.892263 2.443797 2.657930 3.329349 0.000000 4.259478 3.434015 4.166423 3.531237 5.132764 3.492166 4.304825 4.394441 4.972841 5.587003 5.748710 4.467791 5.573813 6.433545 5.624975 5.848172 2.095678 2.637695 3.098050 3.405669 3.684674 4.159219 1.092281 0.000000 2.132168 1.110631 1.781243 2.106675 3.206875 2.772757 2.950956 2.438700 4.176747 4.720447 4.876777 4.259694 3.837513 4.441250 4.213951 4.303648 2.715763 2.986130 2.525323 3.360065 3.952204 4.243975 2.221479 2.488956 0.000000 5.557250 4.217036 4.554952 3.741811 6.350681 3.943592 3.698358 6.045598 3.879601 4.788424 4.300014 3.157226 7.407078 8.052782 7.609371 7.804622 2.509757 1.521790 2.151113 3.805338 4.539286 3.945606 2.955918 2.538319 3.627616 0.000000 4.915968 3.699978 4.259765 3.024368 5.588432 2.981870 3.243622 5.525506 3.396399 4.141899 4.066481 2.634350 6.828670 7.479248 6.908977 7.325159 2.898031 2.193661 2.490525 4.291751 4.965137 4.664846 2.840892 2.121532 3.204347 1.099992 0.000000 6.168988 4.755937 4.962246 4.061320 6.872043 4.302531 3.673043 6.796162 3.531960 4.497058 3.731651 2.764427 8.178266 8.731357 8.403243 8.644347 3.429684 2.150655 2.497563 4.569898 5.403783 4.525221 4.014078 3.600581 4.366777 1.099537 1.771597 0.000000 6.340236 5.093923 5.497588 4.695974 7.160441 4.748851 4.772342 6.700004 4.893322 5.749505 5.323248 4.068415 8.013724 8.752831 8.159995 8.321704 2.739739 2.175235 3.078628 4.029302 4.559587 4.098770 3.128089 2.665274 4.362057 1.100446 1.783365 1.782257 0.000000 4.510247 3.665534 3.264775 4.769492 5.689937 5.673435 4.953691 4.101021 6.186232 7.013497 6.450716 6.285839 5.289037 5.787353 6.070777 5.196942 2.512542 3.174480 2.987503 1.529701 2.163429 2.165168 3.159091 4.126217 3.033279 4.625252 4.931890 5.278350 5.127169 0.000000 5.324079 4.624570 4.108424 5.796941 6.486131 6.734537 5.924064 4.758757 7.169208 8.001076 7.352713 7.315834 5.785418 6.210072 6.658914 5.533942 3.446870 4.129402 3.972939 2.172216 2.485258 2.500463 4.128434 5.145851 4.067450 5.617427 5.997806 6.226451 6.056706 1.100009 0.000000 4.384797 3.338166 2.699854 4.294054 5.487381 5.329835 4.223935 4.267270 5.440888 6.297621 5.581201 5.653524 5.539190 5.891260 6.334388 5.631750 2.813880 2.943291 2.432176 2.185940 3.087951 2.524913 3.586684 4.377864 2.967094 4.396056 4.717241 4.857670 5.083014 1.100642 1.777502 0.000000 3.660212 3.106539 2.870099 4.409400 4.852013 5.240668 4.852807 3.072542 6.172148 6.870852 6.584735 6.317333 4.212059 4.764871 4.995554 4.105749 2.801669 3.625050 3.357634 2.183172 2.536484 3.088389 2.935409 3.890487 2.481255 4.913514 4.983461 5.667136 5.440982 1.100747 1.782338 1.780577 0.000000 4.529775 4.154474 4.705332 4.941137 5.570313 5.113941 5.808865 3.984817 6.789832 7.396106 7.504972 6.481241 4.903880 5.893280 5.095305 4.755684 2.509555 3.836743 4.262394 2.931309 2.570910 3.921232 1.494318 2.218799 3.086119 4.397058 4.256923 5.473993 4.386890 3.548702 4.275170 4.305216 3.088113 0.000000 4.332830 4.113733 4.490367 5.182255 5.434693 5.534077 6.018202 3.529751 7.155479 7.761833 7.812685 7.000136 4.362374 5.308997 4.739364 4.045343 2.885681 4.241332 4.486027 2.801070 2.345950 3.857096 2.178830 3.090619 3.132012 5.081658 4.992328 6.105850 5.205636 3.026159 3.582450 3.915979 2.404770 1.103397 0.000000 4.386920 4.293845 5.031844 4.989464 5.275910 4.941194 6.036647 3.858065 6.963425 7.427523 7.792654 6.644232 4.579862 5.636114 4.544174 4.487149 3.404899 4.579584 4.928046 3.988133 3.663346 4.991785 2.129168 2.415068 3.339088 4.892423 4.520976 5.972664 4.880156 4.457299 5.207410 5.141475 3.822499 1.099059 1.771894 0.000000 5.638052 5.200872 5.697766 5.910916 6.676614 6.047474 6.699300 5.060481 7.599054 8.261442 8.271977 7.188926 5.913808 6.918052 6.088564 5.656240 2.856820 4.239531 4.874749 3.142836 2.494855 3.952953 2.181160 2.808255 4.107871 4.741025 4.765369 5.819761 4.484667 4.076568 4.656408 4.921443 3.823593 1.109341 1.774735 1.777238 0.000000 6.007952 4.598898 4.476166 4.667994 7.004841 5.321582 4.376136 6.228981 4.920464 5.973669 5.001107 4.564708 7.627472 8.194679 8.107523 7.836739 2.066654 1.101384 1.765245 2.557701 3.482653 2.203880 3.330932 3.623630 3.963203 2.147636 3.081406 2.412015 2.552804 3.386611 4.140747 3.105243 4.108770 4.571528 4.894601 5.431319 4.794438 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3836,.297,-.14;-1.0539,-.3343,-.4633;-.8996,-.3031,-1.5508;-.8836,-1.7286,.071;-3.411,-.2886,.0886;-1.1211,-2.0633,1.2049;-.3569,-2.544,-.8415;-2.2834,1.6253,-.1758;-.0512,-3.8687,-.4197;-.9585,-4.3858,-.0786;.3679,-4.378,-1.2934;.6836,-3.8546,.3972;-3.4764,2.3685,.0464;-4.2331,2.1246,-.7122;-3.8852,2.1544,1.0436;-3.1964,3.4242,-.0269;2.3931,.8553,.1672;2.6076,-.5176,-.2726;1.7903,-.8572,-.9406;2.5791,1.8595,-.8679;2.7329,2.8371,-.3875;3.5181,1.6265,-1.3945;1.4533,1.0986,1.1634;1.3552,.2987,1.9006;-.2563,.2814,.0039;2.7703,-1.5294,.8524;1.833,-1.7069,1.4001;3.0891,-2.4928,.429;3.5342,-1.2007,1.573;1.4334,1.9573,-1.8767;1.6446,2.7406,-2.6197;1.2942,1.0096,-2.4187;.4845,2.2052,-1.377;1.166,2.4917,1.6213;.7472,3.1321,.8264;.4292,2.4639,2.4364;2.0645,3.0137,2.0097;3.5218,-.5181,-.8868; 0.4833282 0.4077725 0.2660456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.945,-1.3858,-.4043;-.5401,-.9058,-.6625;-.4515,-.6167,-1.7189;.5296,-1.888,-.2755;-2.3039,-2.5347,-.3547;.5846,-2.4604,.7847;1.4648,-1.9945,-1.218;-2.7697,-.3481,-.2703;2.5851,-2.8208,-.9212;2.2648,-3.8545,-.732;3.2348,-2.7817,-1.8013;3.1211,-2.4432,-.0394;-4.1502,-.6402,-.0862;-4.5463,-1.2014,-.9439;-4.3024,-1.2283,.8294;-4.6577,.326,-.0016;1.2047,2.1631,.4517;2.2884,1.3726,-.1185;1.9135,.6869,-.9052;.6644,3.1798,-.4363;.117,3.9196,.1664;1.5146,3.7185,-.8838;.3463,1.5591,1.3642;.8132,.7966,1.9915;-.3671,.0052,-.0507;3.0885,.5645,.8926;2.5137,-.2734,1.3138;3.9725,.1384,.3967;3.4327,1.199,1.7232;-.2453,2.6441,-1.5434;-.6189,3.4716,-2.1645;.2932,1.9465,-2.2026;-1.1125,2.1126,-1.1226;-.8064,2.3124,1.9446;-1.545,2.6261,1.1873;-1.3343,1.6736,2.6665;-.4959,3.2301,2.485;2.9654,2.0771,-.6269; 0.000000 1.506918 0.000000 2.133178 1.098859 0.000000 2.528299 1.502869 2.159173 0.000000 1.204694 2.420550 2.995222 2.907433 0.000000 2.994504 2.403297 3.277257 1.206064 3.105958 0.000000 3.557976 2.348042 2.412685 1.332027 3.903852 2.236634 0.000000 1.332239 2.331517 2.746809 3.640935 2.237255 4.101922 4.641060 0.000000 4.780025 3.674409 3.836059 2.347864 4.930060 2.653690 1.423438 5.933989 0.000000 4.891207 4.070221 4.339919 2.662036 4.770413 2.658349 2.082254 6.152526 1.098578 0.000000 5.543511 4.366435 4.275791 3.231898 5.729811 3.716752 2.023108 6.657354 1.094641 1.798653 0.000000 5.188111 4.019457 4.349700 2.660819 5.434931 2.667075 2.081810 6.256515 1.098856 1.790232 1.797810 0.000000 2.349493 3.665469 4.043176 4.846988 2.658992 5.146819 5.885854 1.423037 7.128636 7.204220 7.878210 7.491657 0.000000 2.663032 4.026881 4.208290 5.165488 2.674543 5.558645 6.069309 2.082763 7.312995 7.312585 7.986058 7.819751 1.098854 0.000000 2.665373 4.060146 4.658093 5.000428 2.665152 5.040140 6.167622 2.081624 7.282816 7.243142 8.132867 7.572288 1.098733 1.790189 0.000000 3.232869 4.348463 4.640122 5.646682 3.721440 5.988669 6.659541 2.022706 7.950316 8.119800 8.671159 8.257119 1.094675 1.798137 1.797937 0.000000 4.821662 3.701917 3.896402 4.170846 5.918668 4.676798 4.487871 4.756455 5.350678 6.223838 5.800734 5.013098 6.068246 6.807447 6.478682 6.160287 0.000000 5.060903 3.672589 3.745108 3.708076 6.034313 4.290816 3.636575 5.344996 4.279863 5.263035 4.581051 3.906367 6.746041 7.349815 7.148640 7.025568 1.457535 0.000000 4.408558 2.935304 2.820412 2.990295 5.335609 3.811470 2.736591 4.838102 3.571451 4.558215 3.818372 3.464823 6.261093 6.730220 6.731649 6.642929 2.126684 1.108906 0.000000 5.258809 4.265509 4.159806 5.072167 6.440009 5.771451 5.293884 4.926168 6.319202 7.220134 6.634041 6.149074 6.155956 6.826652 6.760388 6.054606 1.454069 2.450439 2.827561 0.000000 5.720614 4.940045 4.945331 5.839016 6.913131 6.426978 6.221742 5.170852 7.260068 8.115249 7.648606 7.039338 6.250218 7.014512 6.817041 5.978333 2.085674 3.359136 3.850559 1.100124 0.000000 6.184902 5.065114 4.832922 5.724797 7.346027 6.467461 5.722990 5.938802 6.626504 7.611588 6.786328 6.423417 7.192005 7.806576 7.825839 7.098245 2.073372 2.586080 3.057860 1.101489 1.759753 0.000000 4.129216 3.311994 3.857015 3.821637 5.170898 4.068108 4.532895 4.002352 5.423980 6.114091 6.099777 5.068326 5.211482 6.073303 5.446707 5.331650 1.390845 2.450568 2.892653 2.443329 2.656936 3.328891 0.000000 4.255610 3.431203 4.167003 3.525105 5.130169 3.480883 4.302942 4.388997 4.970792 5.581815 5.749232 4.466137 5.569269 6.429020 5.623207 5.841679 2.095670 2.638253 3.100595 3.405381 3.683667 4.159004 1.092262 0.000000 2.132964 1.110872 1.782308 2.106788 3.208527 2.771763 2.952432 2.438335 4.178472 4.720993 4.879031 4.261688 3.837930 4.440570 4.216969 4.302889 2.716597 2.987732 2.529077 3.360240 3.950280 4.245451 2.219452 2.488024 0.000000 5.551738 4.212708 4.554848 3.731908 6.343427 3.928275 3.693165 6.041844 3.873425 4.779660 4.298349 3.148881 7.403282 8.048641 7.605536 7.801338 2.509702 1.521703 2.151203 3.805606 4.540318 3.947270 2.954914 2.537400 3.625477 0.000000 4.906013 3.692036 4.255252 3.011522 5.577323 2.963846 3.236090 5.516244 3.389615 4.131751 4.063950 2.628263 6.819234 7.470000 6.899698 7.315648 2.897095 2.193558 2.491247 4.290432 4.964105 4.665110 2.838716 2.120295 3.199766 1.099957 0.000000 6.162934 4.751412 4.961595 4.051146 6.863207 4.287478 3.666745 6.792582 3.523965 4.487006 3.728597 2.753054 8.174250 8.727059 8.398217 8.641486 3.429748 2.150557 2.497024 4.570366 5.405205 4.527536 4.013015 3.599715 4.364672 1.099548 1.771711 0.000000 6.334601 5.089692 5.498335 4.685347 7.153133 4.731198 4.766750 6.696076 4.885722 5.738481 5.320522 4.058229 8.009824 8.748656 8.156171 8.318184 2.740421 2.175162 3.078735 4.031216 4.562802 4.101636 3.127996 2.663766 4.360128 1.100454 1.783346 1.782166 0.000000 4.519631 3.669492 3.272092 4.769508 5.698378 5.671415 4.954502 4.116685 6.185826 7.013625 6.451179 6.282943 5.306485 5.800456 6.089820 5.217311 2.512826 3.172840 2.983084 1.529715 2.163691 2.164846 3.159329 4.126672 3.034301 4.623136 4.928240 5.275677 5.127034 0.000000 5.334017 4.628645 4.115978 5.797650 6.495464 6.733113 5.925858 4.775428 7.169833 8.002456 7.354395 7.313562 5.804917 6.225023 6.679893 5.557464 3.447027 4.128465 3.969093 2.172156 2.484990 2.500527 4.128049 5.145771 4.067874 5.616218 5.994704 6.225021 6.057529 1.100018 0.000000 4.398619 3.346941 2.712655 4.297981 5.499187 5.331899 4.227637 4.287282 5.442591 6.300828 5.582958 5.651995 5.560096 5.908793 6.355491 5.655317 2.814767 2.941674 2.427981 2.186002 3.088163 2.524091 3.588181 4.379852 2.972402 4.393588 4.714140 4.854106 5.081977 1.100629 1.777522 0.000000 3.667157 3.106504 2.870882 4.406686 4.858698 5.237391 4.849722 3.086750 6.168638 6.867671 6.581367 6.312837 4.228462 4.775449 5.014713 4.125187 2.801876 3.622467 3.352166 2.183394 2.537421 3.088300 2.935749 3.890748 2.479073 4.909817 4.977777 5.662450 5.439843 1.100743 1.782175 1.780522 0.000000 4.526658 4.150285 4.703949 4.935277 5.569957 5.104923 5.805998 3.979813 6.787143 7.391009 7.504225 6.478945 4.901365 5.888710 5.099298 4.750418 2.509121 3.836355 4.261658 2.929895 2.568578 3.919668 1.494299 2.218830 3.081852 4.396839 4.255261 5.473622 4.388441 3.548330 4.273534 4.306065 3.088858 0.000000 4.334635 4.111744 4.489800 5.178902 5.439539 5.529038 6.016189 3.531422 7.153549 7.758655 7.811753 6.998211 4.367856 5.310336 4.752716 4.048875 2.883861 4.239323 4.483409 2.797175 2.340423 3.852786 2.178707 3.091157 3.128867 5.080029 4.989607 6.103865 5.205874 3.024276 3.578694 3.915703 2.405491 1.103351 0.000000 4.377456 4.285527 5.025558 4.981317 5.270427 4.930807 6.031438 3.843451 6.959341 7.420379 7.790191 6.642225 4.567278 5.622884 4.539334 4.469874 3.404638 4.579394 4.927342 3.986330 3.660774 4.990225 2.129141 2.415875 3.331992 4.892617 4.519637 5.972517 4.882516 4.455394 5.204095 5.141108 3.820817 1.099065 1.771897 0.000000 5.635153 5.197598 5.698562 5.904852 6.675831 6.036644 6.697279 5.056274 7.596671 8.256072 8.272472 7.186215 5.911396 6.913836 6.091654 5.651370 2.857528 4.240488 4.875202 3.143785 2.495432 3.953480 2.181239 2.807092 4.104547 4.742345 4.764909 5.821294 4.487746 4.078532 4.657403 4.923888 3.826740 1.109347 1.774655 1.777256 0.000000 6.012790 4.603026 4.486009 4.666775 7.007779 5.315077 4.379402 6.237042 4.921472 5.973750 5.006010 4.560941 7.636009 8.202076 8.115921 7.846651 2.066568 1.101380 1.765398 2.558739 3.483950 2.205718 3.330567 3.623236 3.966192 2.147579 3.081449 2.412596 2.551914 3.386778 4.141974 3.104892 4.108104 4.571038 4.892517 5.431067 4.795279 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.384,.2993,-.1429;-1.0539,-.3307,-.4667;-.902,-.3019,-1.5546;-.883,-1.7241,.0699;-3.4114,-.2887,.0807;-1.1181,-2.0559,1.2053;-.3602,-2.5423,-.842;-2.2846,1.6275,-.1722;-.0569,-3.867,-.4182;-.9648,-4.381,-.0742;.3591,-4.379,-1.2917;.6795,-3.8528,.3972;-3.4786,2.3693,.0496;-4.2321,2.1297,-.7135;-3.8914,2.1496,1.0439;-3.1982,3.4254,-.0165;2.3956,.8519,.1705;2.6083,-.5216,-.2681;1.7943,-.858,-.9418;2.5874,1.855,-.8646;2.7393,2.8329,-.3841;3.5288,1.6209,-1.3863;1.4515,1.0977,1.1618;1.3492,.2992,1.9001;-.2558,.2859,-.001;2.7599,-1.5342,.8576;1.8187,-1.7071,1.4001;3.0764,-2.4991,.4358;3.5215,-1.2094,1.5824;1.4472,1.9525,-1.8797;1.6623,2.7358,-2.6214;1.3112,1.0047,-2.4224;.4953,2.2003,-1.3855;1.1641,2.492,1.616;.7531,3.1324,.817;.421,2.4669,2.4253;2.0608,3.0124,2.0106;3.5268,-.525,-.876; 0.4838960 0.4075687 0.2661065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9475,-1.3877,-.4033;-.5439,-.9041,-.6623;-.4564,-.6169,-1.7193;.5273,-1.8848,-.2751;-2.3034,-2.5377,-.3571;.5828,-2.4571,.7852;1.4626,-1.9906,-1.2175;-2.7746,-.3529,-.2639;2.5836,-2.8164,-.9208;2.2635,-3.8501,-.7313;3.2328,-2.7773,-1.8013;3.1197,-2.4383,-.0393;-4.1541,-.6492,-.0787;-4.5506,-1.2056,-.9394;-4.3031,-1.2434,.8333;-4.6636,.3154,.013;1.2076,2.1642,.4521;2.2906,1.3723,-.1179;1.9152,.6886,-.9062;.6702,3.1825,-.4361;.1217,3.9216,.1664;1.522,3.7214,-.8806;.3464,1.5597,1.3616;.8116,.7972,1.9902;-.3717,.0081,-.0519;3.0877,.5612,.893;2.5102,-.2752,1.3134;3.9707,.1329,.3973;3.4333,1.1943,1.7242;-.2368,2.6493,-1.5465;-.608,3.4782,-2.1671;.3028,1.9522,-2.2055;-1.1057,2.1179,-1.1291;-.8085,2.3121,1.9389;-1.5431,2.6287,1.179;-1.3403,1.6713,2.6562;-.5001,3.2278,2.4838;2.9696,2.0764,-.6241; 0.000000 1.507012 0.000000 2.132963 1.098825 0.000000 2.527522 1.503005 2.158909 0.000000 1.204768 2.420288 2.992798 2.906249 0.000000 2.993080 2.403375 3.276970 1.206139 3.105089 0.000000 3.557428 2.348312 2.412768 1.331898 3.901600 2.236518 0.000000 1.331990 2.332100 2.749924 3.639968 2.236986 4.098802 4.641677 0.000000 4.779073 3.674813 3.836203 2.347951 4.927262 2.653735 1.423514 5.933789 0.000000 4.889147 4.069979 4.339060 2.661749 4.766461 2.657955 2.082161 6.150697 1.098583 0.000000 5.542618 4.366788 4.275941 3.231890 5.726462 3.716757 2.023149 6.658029 1.094631 1.798674 0.000000 5.187758 4.020382 4.350647 2.661267 5.433336 2.667559 2.081919 6.256342 1.098847 1.790278 1.797834 0.000000 2.349432 3.665981 4.045467 4.845745 2.658808 5.143291 5.885890 1.423070 7.127556 7.201225 7.877941 7.490721 0.000000 2.663990 4.027627 4.209259 5.166074 2.676499 5.558107 6.070639 2.082703 7.313797 7.312270 7.987140 7.820724 1.098864 0.000000 2.664350 4.060033 4.658943 4.997309 2.662877 5.034643 6.165007 2.081642 7.278541 7.236229 8.129144 7.568839 1.098711 1.790233 0.000000 3.232768 4.349187 4.644452 5.645294 3.721240 5.983935 6.660483 2.022781 7.949909 8.117254 8.672295 8.256209 1.094676 1.798100 1.797955 0.000000 4.827261 3.704671 3.901128 4.169629 5.923733 4.675210 4.485002 4.765159 5.346439 6.219892 5.796323 5.008027 6.078260 6.815387 6.490443 6.171087 0.000000 5.065584 3.675962 3.750635 3.707054 6.037416 4.289080 3.633737 5.352892 4.275024 5.258381 4.576115 3.900556 6.754382 7.356788 7.157063 7.035228 1.457641 0.000000 4.414116 2.939972 2.826681 2.991089 5.339256 3.811963 2.734980 4.846807 3.568172 4.555395 3.814398 3.461145 6.269848 6.737683 6.739890 6.653190 2.126724 1.108901 0.000000 5.266864 4.269160 4.165494 5.071802 6.447456 5.770928 5.291451 4.939179 6.315224 7.216826 6.629411 6.144111 6.171181 6.838563 6.777489 6.072209 1.454159 2.450161 2.826714 0.000000 5.726619 4.941395 4.948555 5.837204 6.919385 6.425150 6.218313 5.181206 7.255545 8.111223 7.643654 7.034058 6.263722 7.024334 6.833814 5.993925 2.085472 3.359084 3.849577 1.100100 0.000000 6.194119 5.070559 4.841288 5.725757 7.354168 6.467567 5.722228 5.953177 6.623492 7.609132 6.782850 6.418827 7.208476 7.820153 7.843339 7.117604 2.073500 2.586542 3.058246 1.101519 1.759825 0.000000 4.130832 3.310530 3.856763 3.817865 5.173429 4.064823 4.528004 4.005104 5.418941 6.109150 6.094678 5.063400 5.216134 6.076355 5.454760 5.335417 1.390878 2.450348 2.891910 2.443413 2.656589 3.328998 0.000000 4.256185 3.430441 4.167534 3.522134 5.131757 3.477760 4.299429 4.389145 4.967086 5.577799 5.745826 4.462583 5.570538 6.430180 5.626995 5.841157 2.095569 2.638636 3.101418 3.405385 3.682923 4.158915 1.092230 0.000000 2.134193 1.111067 1.782752 2.107365 3.210284 2.772868 2.952654 2.439086 4.179264 4.721386 4.879643 4.263189 3.839185 4.441188 4.219702 4.303364 2.719773 2.992174 2.534339 3.363028 3.950494 4.249815 2.218381 2.488595 0.000000 5.552633 4.213629 4.557723 3.728634 6.342738 3.923781 3.688765 6.044871 3.866821 4.772540 4.292539 3.141202 7.406290 8.051295 7.608185 7.804950 2.509710 1.521630 2.151267 3.805485 4.540609 3.947592 2.954925 2.537752 3.628528 0.000000 4.904623 3.691371 4.256130 3.007607 5.574958 2.958770 3.231950 5.515652 3.384510 4.125718 4.060057 2.623054 6.818386 7.469631 6.898455 7.314525 2.896380 2.193454 2.491848 4.289694 4.963164 4.664993 2.837452 2.119702 3.201462 1.099927 0.000000 6.162677 4.751836 4.964034 4.047219 6.860490 4.282087 3.661619 6.795047 3.515649 4.477970 3.721200 2.743291 8.176276 8.728805 8.398877 8.644807 3.429886 2.150519 2.496589 4.570335 5.405805 4.528410 4.012744 3.599866 4.367397 1.099549 1.771767 0.000000 6.336069 5.090862 5.501636 4.682122 7.153298 4.726452 4.762412 6.699588 4.878867 5.730887 5.314346 4.050123 8.013617 8.751999 8.160192 8.322295 2.740935 2.175091 3.078802 4.031698 4.564188 4.101718 3.129604 2.664943 4.363447 1.100473 1.783316 1.782140 0.000000 4.531077 3.674666 3.278173 4.770558 5.708860 5.673062 4.952326 4.135061 6.182231 7.011319 6.446017 6.278650 5.327230 5.817040 6.111599 5.241726 2.513203 3.171617 2.980895 1.529695 2.163624 2.164743 3.159862 4.127705 3.037782 4.622106 4.927234 5.273936 5.126851 0.000000 5.346237 4.633971 4.122348 5.799164 6.507103 6.735110 5.924342 4.795191 7.166701 8.000724 7.349632 7.309473 5.828488 6.244175 6.704487 5.586077 3.447247 4.127432 3.967210 2.172041 2.484838 2.500250 4.128408 5.146519 4.070850 5.615309 5.993753 6.223551 6.057329 1.100015 0.000000 4.412109 3.355143 2.722726 4.301053 5.510786 5.335163 4.226986 4.307405 5.439828 6.299556 5.578202 5.648309 5.581605 5.927132 6.376582 5.680334 2.815340 2.940248 2.425842 2.186093 3.088180 2.524178 3.588895 4.381387 2.978664 4.392138 4.713381 4.851580 5.080996 1.100617 1.777577 0.000000 3.677523 3.109021 2.872122 4.406465 4.868792 5.238821 4.845996 3.104594 6.164465 6.864848 6.575451 6.308704 4.248822 4.790520 5.037134 4.148742 2.802433 3.621132 3.349372 2.183448 2.537337 3.088280 2.936595 3.892301 2.479946 4.908802 4.976596 5.660384 5.440278 1.100734 1.782079 1.780428 0.000000 4.524483 4.144903 4.699510 4.929434 5.570157 5.100128 5.799431 3.977422 6.781189 7.385033 7.498120 6.473746 4.902331 5.887430 5.106504 4.749471 2.509402 3.836343 4.260085 2.929991 2.568538 3.919979 1.494267 2.218568 3.076057 4.397662 4.254199 5.474151 4.391868 3.548014 4.273090 4.305793 3.088407 0.000000 4.335702 4.107316 4.485041 5.174212 5.443306 5.526268 6.009635 3.533915 7.147557 7.753333 7.804867 6.992875 4.375337 5.313614 4.767649 4.055652 2.882855 4.237642 4.480187 2.795425 2.338501 3.851052 2.178565 3.091440 3.123281 5.079437 4.987925 6.102697 5.207667 3.022492 3.576719 3.914061 2.404088 1.103309 0.000000 4.368790 4.275504 5.016243 4.972554 5.265297 4.923695 6.022580 3.831656 6.952062 7.412713 7.782818 6.636736 4.558716 5.613438 4.538381 4.457460 3.404879 4.579139 4.924907 3.986038 3.660639 4.990395 2.129132 2.416270 3.322386 4.893724 4.518630 5.973025 4.887134 4.453874 5.202465 5.139503 3.818729 1.099085 1.771918 0.000000 5.633209 5.193587 5.696532 5.899642 6.675652 6.031271 6.692083 5.054206 7.591630 8.250522 8.267871 7.181487 5.911819 6.912325 6.097501 5.649940 2.859280 4.242598 4.875785 3.146063 2.497637 3.956154 2.181359 2.805728 4.100357 4.744862 4.764705 5.824155 4.492694 4.080121 4.658907 4.925537 3.827736 1.109371 1.774621 1.777218 0.000000 6.018839 4.607556 4.493414 4.666597 7.011863 5.313662 4.377648 6.247163 4.916940 5.969350 5.001319 4.554846 7.646790 8.211262 8.126363 7.859569 2.066519 1.101380 1.765564 2.558492 3.484292 2.206201 3.330428 3.623276 3.971098 2.147418 3.081394 2.413042 2.551024 3.385297 4.140703 3.102855 4.106657 4.571482 4.890926 5.431410 4.798323 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3873,.294,-.1457;-1.0539,-.3298,-.4686;-.9026,-.3015,-1.5566;-.8786,-1.7225,.0685;-3.4126,-.2995,.0733;-1.1142,-2.0548,1.2038;-.352,-2.5394,-.8422;-2.294,1.6225,-.1695;-.0456,-3.8632,-.4179;-.9526,-4.3794,-.0747;.3726,-4.3743,-1.2909;.6899,-3.847,.3983;-3.4919,2.3581,.052;-4.2412,2.1201,-.7158;-3.9079,2.1306,1.0431;-3.2157,3.4157,-.0066;2.3965,.8559,.1741;2.6115,-.5178,-.2635;1.8001,-.8545,-.9403;2.5908,1.8582,-.8614;2.7384,2.8369,-.381;3.5351,1.6256,-1.3785;1.4475,1.101,1.1609;1.3448,.3038,1.9005;-.2578,.29,-.0033;2.7593,-1.53,.863;1.8167,-1.7019,1.403;3.0766,-2.4951,.4425;3.5192,-1.2052,1.5897;1.4553,1.9526,-1.882;1.6725,2.7357,-2.6233;1.3235,1.0041,-2.4245;.5006,2.1992,-1.3927;1.1538,2.4951,1.6113;.7471,3.1336,.8086;.4048,2.4694,2.4153;2.0463,3.0181,2.012;3.5323,-.5207,-.8677; 0.4846559 0.4068127 0.2659747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9512,-1.3901,-.4073;-.5488,-.9027,-.6661;-.4613,-.6175,-1.7237;.5232,-1.8817,-.2765;-2.3049,-2.5413,-.3723;.5781,-2.4521,.7848;1.459,-1.9891,-1.2181;-2.7793,-.3582,-.254;2.5793,-2.815,-.9194;2.2585,-3.8479,-.7269;3.2284,-2.7788,-1.8;3.1159,-2.4347,-.0391;-4.1579,-.6584,-.0681;-4.5569,-1.2032,-.9349;-4.3032,-1.2652,.8362;-4.6678,.3044,.0386;1.2101,2.1649,.4524;2.2929,1.3723,-.1166;1.9173,.6863,-.9028;.6759,3.1851,-.4356;.125,3.9228,.1665;1.5293,3.725,-.8755;.3465,1.5597,1.3592;.81,.7963,1.9881;-.3784,.0108,-.0575;3.0915,.5643,.8958;2.5154,-.2719,1.3183;3.9748,.1359,.4005;3.4368,1.1997,1.7253;-.2269,2.6545,-1.5507;-.5934,3.4845,-2.1725;.3144,1.9565,-2.2074;-1.0989,2.1247,-1.1377;-.8108,2.3101,1.9337;-1.5426,2.6285,1.1719;-1.3452,1.6672,2.6472;-.5052,3.2246,2.4825;2.9712,2.0756,-.6251; 0.000000 1.507064 0.000000 2.133010 1.098898 0.000000 2.526110 1.503108 2.159076 0.000000 1.204806 2.419781 2.987692 2.905605 0.000000 2.991022 2.403267 3.276995 1.206164 3.107861 0.000000 3.556048 2.348691 2.413394 1.331837 3.897082 2.236470 0.000000 1.331928 2.332617 2.756842 3.636966 2.237154 4.090897 4.642411 0.000000 4.776846 3.675114 3.836844 2.347793 4.922442 2.653449 1.423545 5.932374 0.000000 4.885125 4.069287 4.338939 2.660876 4.760049 2.656541 2.082178 6.146599 1.098580 0.000000 5.540437 4.367270 4.276774 3.231743 5.719511 3.716480 2.023138 6.658932 1.094623 1.798713 0.000000 5.186758 4.021265 4.351633 2.661688 5.432147 2.668258 2.081850 6.253898 1.098833 1.790351 1.797792 0.000000 2.349471 3.666417 4.050625 4.842751 2.659225 5.135605 5.885794 1.423109 7.125024 7.195651 7.877386 7.487621 0.000000 2.665135 4.028298 4.211784 5.167284 2.679236 5.557452 6.073588 2.082676 7.316006 7.313511 7.990105 7.822480 1.098862 0.000000 2.663371 4.059964 4.661825 4.991149 2.661139 5.023731 6.160047 2.081723 7.269967 7.222795 8.121880 7.561506 1.098703 1.790275 0.000000 3.232691 4.349688 4.653029 5.641327 3.721571 5.972822 6.661625 2.022706 7.947932 8.111820 8.673931 8.251983 1.094669 1.798059 1.798015 0.000000 4.834380 3.708771 3.907819 4.168696 5.931623 4.671898 4.484280 4.772868 5.343771 6.216404 5.795440 5.003007 6.087434 6.821072 6.504552 6.179200 0.000000 5.072305 3.681452 3.758728 3.707536 6.043358 4.287076 3.634276 5.361061 4.273108 5.255820 4.576038 3.895666 6.763070 7.363639 7.167500 7.043922 1.457624 0.000000 4.418433 2.943262 2.834042 2.988377 5.341014 3.806709 2.732721 4.854863 3.563397 4.550447 3.811969 3.453036 6.277956 6.744377 6.747350 6.663025 2.126685 1.108891 0.000000 5.275868 4.273494 4.172796 5.071526 6.456054 5.768567 5.291327 4.952355 6.313302 7.214712 6.629072 6.139436 6.186443 6.847494 6.798043 6.089183 1.454157 2.450085 2.828967 0.000000 5.732966 4.942912 4.952897 5.834926 6.926712 6.420779 6.216716 5.190238 7.252604 8.107604 7.642597 7.028882 6.275732 7.029159 6.853654 6.006672 2.085471 3.359356 3.851007 1.100094 0.000000 6.204624 5.077167 4.851722 5.727598 7.363478 6.466636 5.724815 5.968445 6.623852 7.609335 6.785307 6.415477 7.225606 7.831487 7.864454 7.137238 2.073394 2.587327 3.063423 1.101529 1.759837 0.000000 4.135349 3.311575 3.859685 3.814384 5.181315 4.059258 4.524835 4.006387 5.414322 6.103201 6.091657 5.057637 5.219764 6.077787 5.465586 5.335046 1.390872 2.449900 2.889070 2.443725 2.656303 3.328920 0.000000 4.259427 3.431857 4.170454 3.518837 5.139464 3.471835 4.296431 4.386702 4.962341 5.571125 5.742768 4.457087 5.569918 6.430075 5.632185 5.835164 2.095588 2.638285 3.097589 3.405627 3.682683 4.158672 1.092265 0.000000 2.135169 1.110864 1.782748 2.107679 3.213145 2.773120 2.953437 2.437054 4.180441 4.721332 4.881318 4.265080 3.838324 4.438920 4.222681 4.300567 2.724551 2.998822 2.537891 3.366024 3.950545 4.254776 2.220623 2.492674 0.000000 5.563019 4.224198 4.569609 3.735466 6.354135 3.927901 3.695134 6.053066 3.869977 4.774361 4.296797 3.141430 7.414721 8.060657 7.617897 7.810881 2.509654 1.521676 2.151399 3.804770 4.539975 3.945603 2.956484 2.540107 3.640770 0.000000 4.917162 3.704746 4.270158 3.017250 5.589617 2.964932 3.240130 5.523858 3.388008 4.127532 4.064129 2.623139 6.826690 7.480730 6.907338 7.319003 2.896852 2.193618 2.491843 4.290765 4.963454 4.664803 2.839067 2.120779 3.216582 1.099922 0.000000 6.172445 4.762323 4.975879 4.054973 6.870230 4.287529 3.669508 6.803702 3.520944 4.481870 3.727588 2.745682 8.184818 8.738808 8.407008 8.651851 3.429783 2.150535 2.497003 4.569431 5.405223 4.526640 4.013852 3.601694 4.378990 1.099546 1.771630 0.000000 6.347139 5.101404 5.513048 4.689518 7.166804 4.732057 4.769103 6.707080 4.883348 5.734078 5.319748 4.052739 8.021738 8.760734 8.171525 8.326571 2.740516 2.175091 3.078857 4.029161 4.562158 4.096352 3.132714 2.670544 4.375769 1.100475 1.783347 1.782170 0.000000 4.543080 3.679616 3.284951 4.771015 5.718670 5.672692 4.951358 4.156005 6.179669 7.009744 6.443701 6.273656 5.350315 5.831820 6.138210 5.269814 2.513326 3.170183 2.981743 1.529683 2.163616 2.164693 3.161477 4.129263 3.039987 4.622311 4.931014 5.273023 5.125556 0.000000 5.359312 4.638863 4.128658 5.799786 6.517759 6.735097 5.923200 4.819287 7.163825 7.999223 7.346683 7.303940 5.856455 6.262299 6.736131 5.621726 3.447300 4.125421 3.968067 2.171989 2.485794 2.499123 4.130569 5.148454 4.072628 5.614314 5.996758 6.221120 6.054423 1.099993 0.000000 4.424188 3.360937 2.731551 4.301581 5.518968 5.334676 4.225781 4.329475 5.436582 6.297847 5.574995 5.642084 5.604952 5.944117 6.400395 5.709346 2.814306 2.937268 2.425870 2.186193 3.088313 2.525351 3.588800 4.381093 2.981264 4.390984 4.716069 4.849234 5.078288 1.100628 1.777652 0.000000 3.689755 3.112908 2.875730 4.407241 4.879798 5.239798 4.844884 3.125655 6.162588 6.863879 6.573290 6.305520 4.271692 4.803583 5.065164 4.175523 2.803797 3.621212 3.349823 2.183338 2.536113 3.088147 2.939903 3.896049 2.480852 4.912167 4.983843 5.662500 5.442900 1.100695 1.781964 1.780381 0.000000 4.524654 4.141205 4.697872 4.922965 5.575505 5.091904 5.793904 3.972531 6.774920 7.377010 7.493517 6.467155 4.901190 5.882640 5.117034 4.742420 2.509868 3.836247 4.257322 2.930750 2.568923 3.920416 1.494172 2.218498 3.072192 4.399250 4.255453 5.475409 4.395336 3.549730 4.276397 4.305812 3.090472 0.000000 4.337057 4.103050 4.482253 5.167872 5.449072 5.519006 6.003684 3.533129 7.141095 7.745796 7.799593 6.985997 4.379537 5.310968 4.784794 4.056162 2.882719 4.236757 4.477424 2.795638 2.338165 3.851104 2.178577 3.091604 3.117519 5.080598 4.990082 6.103299 5.209868 3.023992 3.580390 3.914074 2.405241 1.103277 0.000000 4.363972 4.268050 5.010598 4.963194 5.267806 4.912836 6.014361 3.817845 6.943489 7.401829 7.775748 6.628948 4.548831 5.602279 4.541831 4.438624 3.405058 4.578414 4.920179 3.986496 3.660990 4.990655 2.128902 2.416189 3.315625 4.895757 4.519940 5.974524 4.892475 4.455062 5.205527 5.138596 3.820418 1.099078 1.771849 0.000000 5.633584 5.191320 5.697022 5.894365 6.680886 6.023306 6.688453 5.049391 7.587052 8.243666 8.265612 7.176227 5.909685 6.906518 6.106797 5.641540 2.861217 4.244567 4.875586 3.148296 2.499684 3.958028 2.181549 2.805514 4.098242 4.746720 4.764932 5.826267 4.495926 4.082788 4.663099 4.926981 3.829898 1.109422 1.774585 1.777114 0.000000 6.023958 4.611063 4.499067 4.666223 7.015451 5.311671 4.377241 6.255266 4.915012 5.967015 5.001119 4.550437 7.655569 8.216933 8.137067 7.869658 2.066455 1.101383 1.765690 2.556427 3.484181 2.205070 3.330531 3.624266 3.975486 2.147369 3.081408 2.412768 2.551115 3.379256 4.133487 3.094611 4.102473 4.572264 4.889700 5.431880 4.802339 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3916,.2914,-.1507;-1.0558,-.3276,-.4726;-.9051,-.3016,-1.5608;-.8776,-1.7189,.0678;-3.4168,-.3064,.0571;-1.1128,-2.0486,1.2039;-.3502,-2.5373,-.841;-2.3008,1.6202,-.1612;-.0432,-3.8599,-.4134;-.9497,-4.3753,-.0678;.374,-4.3733,-1.2856;.6934,-3.8413,.4018;-3.5014,2.3515,.0603;-4.2447,2.1217,-.7158;-3.9243,2.1117,1.0455;-3.2262,3.4101,.0161;2.3985,.8567,.1759;2.6146,-.5175,-.2595;1.8025,-.8566,-.9341;2.5962,1.8577,-.8602;2.7399,2.8373,-.3807;3.5434,1.6257,-1.3722;1.446,1.1023,1.1593;1.3418,.3061,1.8997;-.2612,.2952,-.0092;2.7659,-1.5272,.8688;1.8243,-1.7002,1.4104;3.0845,-2.4926,.4497;3.5261,-1.1995,1.5939;1.4657,1.9487,-1.8867;1.6869,2.729,-2.6298;1.336,.9983,-2.4263;.5089,2.1976,-1.403;1.1473,2.4965,1.606;.7437,3.1331,.8004;.3941,2.4703,2.406;2.0366,3.0219,2.0109;3.5345,-.5203,-.8651; 0.4855401 0.4056256 0.2657275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9536,-1.3922,-.4092;-.552,-.9014,-.6667;-.4644,-.6161,-1.7243;.5206,-1.8799,-.2773;-2.3053,-2.5443,-.3817;.5753,-2.4507,.7839;1.4567,-1.9867,-1.2187;-2.7832,-.3629,-.2481;2.5776,-2.8117,-.9198;2.2575,-3.8448,-.7272;3.2267,-2.7751,-1.8004;3.1139,-2.4308,-.0395;-4.1611,-.6669,-.0626;-4.5604,-1.2051,-.9334;-4.3041,-1.2816,.8368;-4.6725,.2941,.0528;1.2122,2.1656,.4521;2.2945,1.3713,-.1157;1.9185,.6854,-.9016;.6803,3.1866,-.4361;.1292,3.9245,.1655;1.5348,3.726,-.8747;.3472,1.5616,1.3584;.8097,.7986,1.9885;-.3827,.0118,-.0577;3.0914,.563,.8978;2.5136,-.2719,1.3208;3.9743,.1327,.4035;3.4372,1.1985,1.727;-.2214,2.6572,-1.5526;-.5851,3.4877,-2.1756;.3197,1.9578,-2.2079;-1.0952,2.1295,-1.1409;-.8105,2.3131,1.9308;-1.54,2.633,1.1675;-1.3475,1.6702,2.6424;-.5052,3.2267,2.4813;2.9739,2.0734,-.6241; 0.000000 1.507194 0.000000 2.132957 1.098911 0.000000 2.525266 1.503186 2.159011 0.000000 1.204822 2.419556 2.984902 2.904860 0.000000 2.989852 2.403145 3.276830 1.206168 3.108921 0.000000 3.555029 2.348842 2.413408 1.331817 3.894094 2.236579 0.000000 1.331833 2.333180 2.760485 3.635623 2.237039 4.087023 4.642767 0.000000 4.775679 3.675241 3.836878 2.347777 4.919771 2.653640 1.423563 5.931799 0.000000 4.883546 4.069391 4.339048 2.660750 4.757096 2.656369 2.082174 6.145048 1.098574 0.000000 5.539230 4.367437 4.276847 3.231726 5.715728 3.716659 2.023151 6.659415 1.094623 1.798726 0.000000 5.185947 4.021260 4.351471 2.661717 5.431142 2.668779 2.081826 6.252617 1.098847 1.790401 1.797800 0.000000 2.349368 3.666850 4.053353 4.841112 2.658993 5.131512 5.885382 1.423140 7.123575 7.192986 7.876840 7.485783 0.000000 2.665605 4.028771 4.213083 5.167497 2.680150 5.556673 6.074323 2.082620 7.316610 7.313974 7.990993 7.822773 1.098868 0.000000 2.662671 4.059968 4.663201 4.987723 2.659725 5.017832 6.156991 2.081794 7.265317 7.215991 8.117804 7.557424 1.098699 1.790317 0.000000 3.232607 4.350365 4.657768 5.639504 3.721346 5.967241 6.662220 2.022754 7.947065 8.109452 8.674794 8.249889 1.094669 1.798028 1.798028 0.000000 4.839690 3.710930 3.909645 4.168563 5.937266 4.671831 4.482519 4.779924 5.340399 6.213541 5.791635 4.998492 6.095962 6.826791 6.516194 6.188054 0.000000 5.076389 3.683961 3.761454 3.707227 6.046563 4.286337 3.632469 5.367381 4.268985 5.251953 4.571689 3.890159 6.769949 7.368639 7.175425 7.051812 1.457625 0.000000 4.421730 2.945563 2.836965 2.987427 5.342409 3.805262 2.730178 4.861282 3.558716 4.546203 3.807186 3.447171 6.284410 6.749143 6.753609 6.671190 2.126599 1.108860 0.000000 5.282424 4.275975 4.174908 5.071577 6.462178 5.768787 5.289451 4.962941 6.309793 7.211999 6.624807 6.134746 6.199050 6.855633 6.813889 6.103947 1.454124 2.450251 2.829460 0.000000 5.738976 4.944312 4.953805 5.834457 6.933305 6.420631 6.214529 5.199543 7.249063 8.104831 7.638373 7.024262 6.288022 7.036532 6.870754 6.020668 2.085389 3.359542 3.851247 1.100094 0.000000 6.211401 5.080445 4.855065 5.728160 7.369209 6.467052 5.723553 5.979729 6.620474 7.606613 6.781160 6.410700 7.238779 7.840320 7.880167 7.153212 2.073462 2.587985 3.064810 1.101533 1.759891 0.000000 4.140483 3.313063 3.860571 3.814480 5.188644 4.059686 4.523620 4.010556 5.412116 6.101504 6.089137 5.054534 5.225934 6.082123 5.476342 5.339332 1.390852 2.449777 2.888695 2.443782 2.655868 3.328902 0.000000 4.264307 3.434250 4.172389 3.520215 5.147357 3.473317 4.296784 4.388673 4.961621 5.570623 5.741895 4.455452 5.573431 6.433527 5.639505 5.835692 2.095506 2.638256 3.097569 3.405617 3.682044 4.158495 1.092279 0.000000 2.135976 1.110631 1.782789 2.107830 3.214739 2.773069 2.953842 2.437022 4.180770 4.721445 4.881815 4.265287 3.838840 4.438558 4.224908 4.300454 2.728155 3.003235 2.541953 3.369410 3.952367 4.259072 2.222667 2.495531 0.000000 5.566210 4.226830 4.572583 3.735969 6.357371 3.927561 3.694948 6.056520 3.867285 4.771193 4.294379 3.137177 7.418448 8.064083 7.622272 7.814333 2.509612 1.521692 2.151414 3.804752 4.539885 3.945775 2.956354 2.539939 3.645021 0.000000 4.919695 3.707265 4.273023 3.018512 5.593160 2.965153 3.241362 5.525015 3.387420 4.126143 4.064057 2.621371 6.827954 7.482885 6.908992 7.318975 2.896461 2.193553 2.491918 4.290584 4.962834 4.664889 2.838395 2.120157 3.220120 1.099925 0.000000 6.174537 4.764588 4.978862 4.054807 6.871335 4.286146 3.668958 6.806899 3.517189 4.477223 3.724387 2.740042 8.187834 8.741714 8.409454 8.655360 3.429882 2.150671 2.497014 4.569677 5.405503 4.527336 4.013681 3.601447 4.382996 1.099568 1.771656 0.000000 6.351051 5.104203 5.515957 4.690464 7.171553 4.732505 4.769175 6.710654 4.881179 5.731447 5.317584 4.049336 8.025990 8.764535 8.177464 8.329930 2.740593 2.175077 3.078843 4.028896 4.562009 4.095809 3.133017 2.670631 4.380092 1.100468 1.783337 1.782190 0.000000 4.550385 3.682167 3.286775 4.771060 5.724444 5.673174 4.949072 4.169676 6.176082 7.007308 6.439052 6.269089 5.365749 5.841936 6.155625 5.289066 2.513165 3.169869 2.981754 1.529642 2.163537 2.164712 3.161938 4.130009 3.042908 4.622198 4.931148 5.272877 5.125292 0.000000 5.367133 4.641350 4.130219 5.799769 6.523892 6.735660 5.920546 4.834670 7.159721 7.996431 7.341200 7.298859 5.874755 6.274402 6.756525 5.645485 3.447200 4.124830 3.967802 2.171989 2.486342 2.498620 4.131356 5.149364 4.075320 5.613895 5.996722 6.220562 6.053828 1.099997 0.000000 4.430061 3.363074 2.733719 4.300661 5.522132 5.333918 4.222564 4.342179 5.431883 6.294233 5.569321 5.636399 5.618590 5.953435 6.414248 5.727170 2.813469 2.936186 2.425159 2.186141 3.088273 2.525966 3.588371 4.381021 2.983909 4.390102 4.715523 4.848324 5.077244 1.100624 1.777693 0.000000 3.697926 3.115521 2.876824 4.408200 4.887179 5.241523 4.843630 3.139859 6.160642 6.863191 6.570307 6.302808 4.287449 4.813546 5.083649 4.194134 2.804187 3.621614 3.350336 2.183277 2.535365 3.088133 2.941062 3.897827 2.483080 4.913010 4.984964 5.663205 5.443721 1.100703 1.781954 1.780371 0.000000 4.529002 4.140883 4.696719 4.922300 5.583511 5.092096 5.791993 3.974988 6.772598 7.375387 7.490710 6.464275 4.907193 5.885885 5.130651 4.745342 2.509900 3.836159 4.256654 2.930531 2.568239 3.920127 1.494137 2.218513 3.071321 4.399353 4.254816 5.475465 4.396184 3.549620 4.277043 4.304929 3.090394 0.000000 4.342797 4.102769 4.480579 5.167236 5.457995 5.519586 6.001267 3.539128 7.138334 7.744168 7.796001 6.982626 4.390092 5.316800 4.803510 4.065199 2.881792 4.235754 4.476051 2.794207 2.336184 3.849546 2.178445 3.091901 3.116261 5.080050 4.989297 6.102632 5.209871 3.022937 3.580268 3.912460 2.404211 1.103263 0.000000 4.365574 4.265680 5.007437 4.961639 5.274819 4.912530 6.011970 3.814445 6.941355 7.400297 7.773190 6.626770 4.549215 5.601508 4.551324 4.433416 3.405111 4.578265 4.918958 3.986081 3.660222 4.990345 2.128896 2.416714 3.312309 4.896206 4.519508 5.974750 4.894235 4.454262 5.205520 5.136865 3.819458 1.099095 1.771855 0.000000 5.638015 5.191646 5.696907 5.894044 6.688819 6.023407 6.687141 5.052152 7.585036 8.242095 8.263283 7.173504 5.915793 6.909824 6.120454 5.644781 2.862321 4.245600 4.876088 3.149335 2.500397 3.958948 2.181675 2.804881 4.098395 4.747430 4.764441 5.827181 4.497219 4.083753 4.664851 4.927350 3.830454 1.109444 1.774578 1.777094 0.000000 6.028045 4.613426 4.501727 4.665633 7.017991 5.310687 4.374957 6.262763 4.910081 5.962315 4.995623 4.544177 7.663768 8.222585 8.146149 7.879848 2.066477 1.101370 1.765689 2.556419 3.484623 2.205640 3.330483 3.624193 3.979754 2.147408 3.081410 2.413130 2.550976 3.378317 4.132055 3.093033 4.102203 4.572384 4.888557 5.432038 4.803922 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3944,.2918,-.153;-1.0569,-.3247,-.4732;-.9056,-.2993,-1.5614;-.8787,-1.7158,.0677;-3.4197,-.3083,.0476;-1.1147,-2.045,1.2038;-.3506,-2.5346,-.8403;-2.3053,1.6207,-.1561;-.0431,-3.8569,-.4119;-.9496,-4.3723,-.0661;.3745,-4.3706,-1.2836;.6933,-3.8374,.4035;-3.5077,2.3492,.0647;-4.247,2.1237,-.7164;-3.935,2.1023,1.0464;-3.2335,3.4083,.029;2.4012,.8548,.1762;2.6155,-.5204,-.2569;1.8033,-.8593,-.9314;2.6018,1.8542,-.8608;2.7456,2.8343,-.3822;3.5497,1.6206,-1.3709;1.4482,1.1031,1.1584;1.3429,.3085,1.9004;-.2633,.2987,-.0095;2.7646,-1.5286,.8732;1.8226,-1.6988,1.4148;3.0815,-2.4953,.4559;3.5252,-1.201,1.5979;1.4732,1.945,-1.8893;1.6971,2.7231,-2.6339;1.3424,.9935,-2.4267;.5161,2.197,-1.4076;1.15,2.4983,1.602;.7496,3.1341,.7942;.3944,2.4744,2.3998;2.0387,3.0235,2.0087;3.5357,-.5255,-.862; 0.4861335 0.4047754 0.2655343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9539,-1.3923,-.4095;-.5522,-.9016,-.6665;-.4644,-.6159,-1.724;.5202,-1.8803,-.2772;-2.3057,-2.5443,-.3818;.5746,-2.4514,.7838;1.4565,-1.9869,-1.2183;-2.7836,-.3629,-.2488;2.5774,-2.8119,-.9193;2.2572,-3.8452,-.7274;3.2269,-2.7749,-1.7996;3.1132,-2.4315,-.0386;-4.1615,-.6667,-.0635;-4.5607,-1.2051,-.9343;-4.3047,-1.2813,.8359;-4.6729,.2943,.0517;1.2124,2.1656,.452;2.2948,1.3716,-.116;1.9188,.6853,-.9016;.6801,3.1866,-.4361;.1291,3.9244,.1657;1.5344,3.7261,-.875;.3478,1.5615,1.3586;.8108,.7988,1.9887;-.383,.0114,-.0573;3.0923,.5639,.8976;2.5148,-.2711,1.3209;3.9752,.1338,.4032;3.438,1.1998,1.7265;-.2219,2.657,-1.5523;-.5857,3.4873,-2.1754;.319,1.9573,-2.2074;-1.0957,2.1295,-1.1402;-.8099,2.3127,1.9312;-1.5393,2.6329,1.1679;-1.3469,1.6695,2.6425;-.5047,3.2261,2.482;2.9738,2.0738,-.6248; 0.000000 1.507174 0.000000 2.132967 1.098899 0.000000 2.525311 1.503220 2.159044 0.000000 1.204825 2.419499 2.985052 2.904756 0.000000 2.989890 2.403189 3.276854 1.206152 3.108626 0.000000 3.555116 2.348886 2.413474 1.331825 3.894168 2.236542 0.000000 1.331829 2.333179 2.760295 3.635751 2.237064 4.087296 4.642817 0.000000 4.775795 3.675292 3.836950 2.347797 4.919850 2.653603 1.423569 5.931911 0.000000 4.883826 4.069565 4.339162 2.660926 4.757318 2.656574 2.082187 6.145349 1.098574 0.000000 5.539426 4.367496 4.276951 3.231759 5.716022 3.716630 2.023177 6.659509 1.094624 1.798710 0.000000 5.185872 4.021217 4.351512 2.661602 5.430905 2.668529 2.081839 6.252632 1.098847 1.790393 1.797792 0.000000 2.349376 3.666856 4.053268 4.841213 2.659047 5.131703 5.885458 1.423149 7.123709 7.193310 7.877016 7.485758 0.000000 2.665677 4.028854 4.213164 5.167577 2.680278 5.556739 6.074424 2.082641 7.316732 7.314189 7.991236 7.822736 1.098868 0.000000 2.662616 4.059887 4.663084 4.987781 2.659712 5.017976 6.157065 2.081784 7.265470 7.216419 8.118023 7.557328 1.098697 1.790318 0.000000 3.232617 4.350382 4.657620 5.639639 3.721399 5.967530 6.662283 2.022767 7.947194 8.109784 8.674908 8.249913 1.094670 1.798026 1.798027 0.000000 4.840092 3.711210 3.909424 4.168978 5.937621 4.672685 4.482488 4.780451 5.340391 6.213863 5.791109 4.998707 6.096517 6.827345 6.516708 6.188640 0.000000 5.077126 3.684636 3.761560 3.708132 6.047280 4.287689 3.632830 5.368118 4.269359 5.252623 4.571364 3.890927 6.770701 7.369370 7.176216 7.052525 1.457605 0.000000 4.422289 2.946126 2.837107 2.988025 5.342913 3.806092 2.730305 4.861852 3.558759 4.546425 3.806680 3.447546 6.284989 6.749734 6.754165 6.671759 2.126596 1.108864 0.000000 5.282485 4.276104 4.174634 5.071899 6.462232 5.769428 5.289531 4.962976 6.309943 7.212317 6.624566 6.135187 6.199069 6.855730 6.813834 6.103944 1.454091 2.450284 2.829738 0.000000 5.739028 4.944393 4.953559 5.834677 6.933336 6.421146 6.214530 5.199641 7.249096 8.105077 7.638045 7.024492 6.288116 7.036739 6.870706 6.020782 2.085350 3.359511 3.851471 1.100091 0.000000 6.211446 5.080612 4.854755 5.728618 7.369266 6.467891 5.723751 5.979671 6.620812 7.607068 6.781030 6.411497 7.238681 7.840255 7.880067 7.153049 2.073463 2.587983 3.065064 1.101534 1.759891 0.000000 4.141121 3.313344 3.860484 3.814646 5.189160 4.060219 4.523347 4.011583 5.411735 6.101575 6.088361 5.054057 5.227026 6.083197 5.477297 5.340554 1.390845 2.449739 2.888607 2.443806 2.655894 3.328931 0.000000 4.265607 3.435020 4.172705 3.520796 5.148533 3.474373 4.296716 4.390357 4.961324 5.570952 5.741119 4.454860 5.575220 6.435246 5.641255 5.837555 2.095479 2.638198 3.097439 3.405608 3.681973 4.158452 1.092278 0.000000 2.135905 1.110605 1.782765 2.107775 3.214554 2.773063 2.953794 2.437134 4.180698 4.721539 4.881683 4.265136 3.838902 4.438726 4.224756 4.300588 2.728640 3.004084 2.542722 3.369806 3.952646 4.259542 2.222971 2.496182 0.000000 5.567684 4.228079 4.573221 3.737586 6.358883 3.929827 3.695843 6.057966 3.868148 4.772588 4.294288 3.138355 7.419964 8.065566 7.623906 7.815756 2.509562 1.521701 2.151422 3.804686 4.539678 3.945627 2.956305 2.539864 3.646165 0.000000 4.921491 3.708692 4.273868 3.020222 5.594983 2.967587 3.242154 5.526824 3.387959 4.127420 4.063717 2.621741 6.829868 7.484775 6.911010 7.320798 2.896371 2.193507 2.491829 4.290549 4.962669 4.664777 2.838287 2.120021 3.221271 1.099930 0.000000 6.176096 4.765954 4.979660 4.056648 6.872988 4.288596 3.670213 6.808344 3.518559 4.479014 3.724651 2.742053 8.189357 8.743215 8.411134 8.656756 3.429857 2.150704 2.497078 4.569668 5.405345 4.527231 4.013640 3.601363 4.384201 1.099568 1.771667 0.000000 6.352482 5.105346 5.516454 4.692030 7.173061 4.734864 4.770046 6.712073 4.882141 5.733025 5.317604 4.050629 8.027507 8.766000 8.179146 8.331348 2.740488 2.175076 3.078843 4.028631 4.561548 4.095476 3.132929 2.670545 4.381108 1.100466 1.783355 1.782204 0.000000 4.550007 3.682042 3.286408 4.771157 5.724115 5.673426 4.949152 4.169082 6.176250 7.007484 6.439048 6.269506 5.365123 5.841479 6.154920 5.288357 2.513091 3.170026 2.982229 1.529644 2.163546 2.164732 3.161912 4.130078 3.043081 4.622383 4.931378 5.273173 5.125254 0.000000 5.366632 4.641145 4.129756 5.799780 6.523436 6.735839 5.920534 4.833919 7.159811 7.996479 7.341124 7.299261 5.873931 6.273721 6.755652 5.644555 3.447169 4.124870 3.968146 2.172034 2.486555 2.498549 4.131477 5.149522 4.075482 5.613956 5.996884 6.220684 6.053670 1.099999 0.000000 4.429263 3.362552 2.732922 4.300439 5.521409 5.333836 4.222414 4.341151 5.431892 6.294135 5.569237 5.636749 5.617561 5.952535 6.413187 5.726093 2.813193 2.936203 2.425450 2.186111 3.088265 2.526097 3.588029 4.380789 2.983732 4.390195 4.715575 4.848595 5.077179 1.100625 1.777696 0.000000 3.697729 3.115629 2.876903 4.408444 4.887036 5.241797 4.843951 3.139371 6.160981 6.863576 6.570578 6.303206 4.286917 4.813317 5.082950 4.193473 2.804239 3.622018 3.351082 2.183274 2.535223 3.088144 2.941153 3.898117 2.483349 4.913506 4.985547 5.663837 5.443933 1.100709 1.781960 1.780380 0.000000 4.529240 4.140805 4.696458 4.922110 5.583636 5.092140 5.791558 3.975728 6.772060 7.375246 7.489896 6.463582 4.908071 5.886801 5.131252 4.746491 2.509900 3.836132 4.256623 2.930542 2.568294 3.920181 1.494143 2.218492 3.071169 4.399267 4.254682 5.475396 4.396006 3.549483 4.277185 4.304526 3.090144 0.000000 4.343007 4.102703 4.480357 5.167091 5.458162 5.519628 6.000930 3.539751 7.137917 7.744092 7.795357 6.982077 4.390877 5.317713 4.803965 4.066233 2.881509 4.235562 4.476006 2.793831 2.335809 3.849171 2.178418 3.091993 3.116136 5.079905 4.989265 6.102517 5.209533 3.022523 3.580151 3.911871 2.403725 1.103257 0.000000 4.365459 4.265190 5.006846 4.961023 5.274573 4.912120 6.011170 3.814979 6.940458 7.399826 7.772082 6.625640 4.549989 5.602258 4.551831 4.434579 3.405131 4.578248 4.918755 3.986018 3.660250 4.990375 2.128920 2.416875 3.311660 4.896286 4.519501 5.974811 4.894393 4.453862 5.205400 5.136135 3.818876 1.099098 1.771853 0.000000 5.638264 5.191687 5.696794 5.893973 6.688925 6.023533 6.686848 5.052850 7.584612 8.242043 8.262556 7.172947 5.916591 6.910697 6.120935 5.645851 2.862571 4.245724 4.876252 3.149747 2.500880 3.959437 2.181689 2.804586 4.098416 4.747223 4.764078 5.827009 4.496837 4.084016 4.665446 4.927393 3.830473 1.109446 1.774580 1.777098 0.000000 6.028501 4.613895 4.501570 4.666490 7.018472 5.312067 4.375362 6.263131 4.910675 5.963094 4.995481 4.545428 7.664135 8.222899 8.146623 7.880144 2.066475 1.101369 1.765679 2.556338 3.484517 2.205527 3.330476 3.624179 3.980454 2.147443 3.081398 2.413178 2.551053 3.378284 4.131834 3.092976 4.102376 4.572385 4.888237 5.432085 4.804191 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3947,.2914,-.1529;-1.057,-.3249,-.4729;-.9055,-.2992,-1.561;-.8786,-1.7161,.0678;-3.4198,-.3091,.0479;-1.1149,-2.0455,1.2038;-.3501,-2.5345,-.8402;-2.306,1.6203,-.1562;-.0423,-3.8568,-.4119;-.9487,-4.3727,-.0667;.3759,-4.3702,-1.2835;.6937,-3.8372,.4039;-3.5086,2.3485,.0646;-4.2479,2.1228,-.7165;-3.9358,2.1016,1.0463;-3.2347,3.4077,.0287;2.4012,.8553,.1759;2.6161,-.5197,-.2575;1.8037,-.859,-.9317;2.6011,1.8551,-.8608;2.7447,2.8351,-.3819;3.5489,1.622,-1.3714;1.4485,1.1028,1.1586;1.3441,.308,1.9005;-.2637,.2985,-.0089;2.7665,-1.5279,.8723;1.8248,-1.6988,1.4143;3.0838,-2.4944,.4548;3.5272,-1.1999,1.5967;1.472,1.9459,-1.8888;1.6955,2.724,-2.6335;1.3411,.9944,-2.4262;.5151,2.1977,-1.4066;1.1498,2.4978,1.6027;.7493,3.1337,.795;.3941,2.4734,2.4004;2.0382,3.0231,2.0097;3.536,-.5241,-.8632; 0.4861480 0.4046895 0.2654967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9527,-1.3956,-.4028;-.5529,-.8985,-.6583;-.4673,-.6057,-1.714;.5222,-1.8776,-.2771;-2.2984,-2.5495,-.3722;.5799,-2.4555,.7801;1.4568,-1.9763,-1.2208;-2.7881,-.3703,-.2469;2.5796,-2.8017,-.93;2.2618,-3.8375,-.7483;3.2288,-2.7545,-1.8101;3.1146,-2.4289,-.0456;-4.1647,-.6809,-.063;-4.5592,-1.2245,-.9327;-4.3062,-1.2932,.8383;-4.6815,.2777,.0479;1.214,2.1665,.4519;2.2939,1.3666,-.1128;1.9175,.686,-.9031;.6871,3.1865,-.4405;.1407,3.9305,.158;1.5444,3.719,-.882;.346,1.5695,1.36;.8066,.8097,1.9953;-.3852,.0113,-.0436;3.0801,.5495,.9017;2.4945,-.283,1.3188;3.9625,.1152,.4101;3.4261,1.1797,1.7349;-.2181,2.6572,-1.5541;-.5786,3.4871,-2.1797;.3188,1.9528,-2.2074;-1.0939,2.1351,-1.1395;-.8078,2.329,1.9297;-1.5342,2.6525,1.1651;-1.3496,1.6905,2.6416;-.4975,3.2415,2.4792;2.9806,2.0661,-.6151; 0.000000 1.507240 0.000000 2.132948 1.098911 0.000000 2.524612 1.503302 2.159103 0.000000 1.204908 2.419514 2.988550 2.901104 0.000000 2.989426 2.403367 3.276993 1.206172 3.101751 0.000000 3.554009 2.348808 2.413314 1.331752 3.892292 2.236484 0.000000 1.331724 2.333284 2.755637 3.637501 2.237068 4.092201 4.641836 0.000000 4.774622 3.675423 3.836808 2.347959 4.916240 2.653869 1.423590 5.932174 0.000000 4.883071 4.070429 4.338833 2.662557 4.753488 2.659823 2.082178 6.146098 1.098573 0.000000 5.538512 4.367233 4.276463 3.231757 5.714831 3.716834 2.023100 6.658151 1.094623 1.798722 0.000000 5.183900 4.020933 4.351735 2.660379 5.424143 2.665924 2.081837 6.254591 1.098804 1.790337 1.797858 0.000000 2.349277 3.666964 4.049919 4.842057 2.658985 5.135269 5.883836 1.423174 7.122856 7.192600 7.875014 7.486230 0.000000 2.665311 4.028896 4.211513 5.165054 2.679754 5.555112 6.069639 2.082555 7.310970 7.306702 7.985230 7.818225 1.098874 0.000000 2.662613 4.059825 4.660812 4.989926 2.659831 5.022743 6.157755 2.081816 7.267485 7.220043 8.119419 7.559014 1.098699 1.790280 0.000000 3.232530 4.350546 4.652279 5.641807 3.721352 5.973975 6.660962 2.022808 7.947488 8.110363 8.672890 8.253061 1.094667 1.798111 1.798064 0.000000 4.842247 3.707935 3.899060 4.167086 5.937698 4.676801 4.474246 4.789607 5.334541 6.211765 5.778524 4.997667 6.107683 6.837147 6.526197 6.203888 0.000000 5.074223 3.678684 3.752058 3.700079 6.040849 4.282927 3.619797 5.372271 4.257259 5.242854 4.553877 3.883746 6.775586 7.372349 7.179137 7.061725 1.457673 0.000000 4.422923 2.945131 2.830806 2.985066 5.340777 3.806724 2.720401 4.867159 3.550060 4.539183 3.791894 3.445326 6.290315 6.752735 6.759004 6.679725 2.126708 1.108819 0.000000 5.288325 4.274678 4.163564 5.069460 6.466818 5.773540 5.277832 4.976498 6.299214 7.204951 6.605386 6.130331 6.216139 6.871987 6.829084 6.125568 1.454130 2.449737 2.825021 0.000000 5.750105 4.946338 4.944698 5.836821 6.944016 6.431198 6.206627 5.218970 7.242524 8.103187 7.622190 7.023280 6.312689 7.060624 6.893737 6.050485 2.085700 3.359034 3.848362 1.100094 0.000000 6.214386 5.076428 4.841660 5.721218 7.370232 6.466589 5.705946 5.991318 6.602500 7.591609 6.753032 6.400040 7.254260 7.854640 7.893711 7.174245 2.073335 2.585922 3.055930 1.101532 1.759795 0.000000 4.145314 3.312478 3.852529 3.820161 5.192223 4.073278 4.523970 4.020879 5.416672 6.111519 6.087374 5.062352 5.237956 6.092997 5.487276 5.354110 1.390836 2.450400 2.893416 2.443949 2.657285 3.329107 0.000000 4.269510 3.436285 4.169558 3.530804 5.150766 3.491411 4.304367 4.397960 4.974282 5.589430 5.749028 4.469954 5.583291 6.442369 5.648173 5.847666 2.094997 2.639391 3.106520 3.405419 3.682193 4.157803 1.092297 0.000000 2.136701 1.110733 1.782579 2.108558 3.213351 2.773958 2.954514 2.441450 4.181983 4.724046 4.881716 4.266498 3.842403 4.442983 4.225295 4.305502 2.729089 3.003228 2.548876 3.374862 3.959419 4.263028 2.220964 2.493021 0.000000 5.551084 4.210599 4.556373 3.717923 6.336742 3.910977 3.676872 6.049868 3.851790 4.757927 4.276909 3.125564 7.411604 8.054286 7.612913 7.813152 2.509826 1.521543 2.151192 3.805505 4.541418 3.947869 2.953898 2.536200 3.632038 0.000000 4.896931 3.684377 4.251410 2.996590 5.564908 2.945476 3.223878 5.510452 3.377627 4.118451 4.054274 2.617414 6.812720 7.463992 6.892088 7.309232 2.896750 2.193398 2.491740 4.289463 4.964019 4.664985 2.837155 2.121478 3.199320 1.099946 0.000000 6.159055 4.749595 4.965416 4.034751 6.849212 4.264715 3.648669 6.799892 3.495274 4.456281 3.701697 2.720109 8.179859 8.730337 8.398733 8.653169 3.429841 2.150311 2.496478 4.570000 5.406158 4.528131 4.012029 3.599313 4.372621 1.099547 1.771837 0.000000 6.335162 5.087163 5.499222 4.672025 7.149585 4.714605 4.751239 6.704224 4.865184 5.717893 5.299367 4.035958 8.019694 8.755717 8.167484 8.330278 2.741046 2.175089 3.078771 4.032616 4.565953 4.103309 3.127233 2.658289 4.365166 1.100500 1.783400 1.782115 0.000000 4.556264 3.682077 3.276262 4.768979 5.730075 5.676659 4.938130 4.180797 6.165723 6.998577 6.421261 6.264979 5.379799 5.856566 6.167754 5.305726 2.513093 3.170636 2.978324 1.529599 2.163538 2.164594 3.161164 4.130559 3.051283 4.620760 4.925084 5.272331 5.126485 0.000000 5.374568 4.642055 4.120634 5.797519 6.531803 6.739132 5.908468 4.847320 7.147329 7.985336 7.320469 7.293250 5.891771 6.292832 6.771540 5.665391 3.447084 4.125440 3.963115 2.171862 2.485615 2.498943 4.130489 5.149522 4.084268 5.613390 5.991373 6.220778 6.056858 1.099996 0.000000 4.430362 3.360010 2.721594 4.294091 5.521584 5.331590 4.207805 4.346605 5.417369 6.279429 5.548316 5.629223 5.624677 5.959485 6.418955 5.735498 2.814068 2.938004 2.421133 2.186283 3.088360 2.525511 3.588025 4.382656 2.991193 4.388693 4.708142 4.848180 5.078882 1.100620 1.777684 0.000000 3.707587 3.118836 2.869554 4.411079 4.897420 5.249757 4.839003 3.153383 6.157170 6.861910 6.560746 6.303790 4.303343 4.830972 5.097390 4.210816 2.803605 3.622434 3.350342 2.183189 2.535922 3.088010 2.939531 3.898217 2.492772 4.909510 4.976698 5.661204 5.441151 1.100684 1.781932 1.780307 0.000000 4.541379 4.144786 4.690884 4.932982 5.596405 5.112568 5.795575 3.993141 6.780577 7.390494 7.491409 6.474852 4.929454 5.907138 5.152670 4.770200 2.509612 3.836477 4.260500 2.930579 2.569745 3.920599 1.494216 2.217818 3.073115 4.397598 4.254493 5.474115 4.391449 3.548576 4.275618 4.304279 3.088658 0.000000 4.361240 4.110594 4.476876 5.179826 5.477893 5.541576 6.005280 3.564095 7.145698 7.758255 7.795686 6.992642 4.420331 5.346264 4.833094 4.097948 2.880570 4.235674 4.478748 2.792400 2.335106 3.847867 2.178574 3.092691 3.123589 5.077777 4.987125 6.100995 5.205670 3.020905 3.577282 3.911133 2.402629 1.103233 0.000000 4.376812 4.269299 5.002189 4.975353 5.287770 4.937359 6.019869 3.828790 6.955215 7.422430 7.780545 6.642226 4.567677 5.619171 4.571195 4.452536 3.404962 4.578970 4.924281 3.985740 3.661571 4.990636 2.128956 2.417181 3.310591 4.894004 4.519036 5.973275 4.887807 4.451836 5.202612 5.134764 3.815792 1.099101 1.771960 0.000000 5.650329 5.194809 5.690669 5.902690 6.701381 6.041768 6.688280 5.071799 7.590172 8.254803 8.260363 7.181491 5.941113 6.934280 6.145083 5.674638 2.862635 4.245607 4.878800 3.151332 2.504012 3.961709 2.181635 2.801443 4.100103 4.746985 4.766561 5.826320 4.494366 4.084923 4.666026 4.928624 3.830781 1.109442 1.774471 1.777097 0.000000 6.030379 4.612602 4.498171 4.659394 7.016352 5.306045 4.362211 6.272839 4.894392 5.948637 4.972609 4.532819 7.675003 8.232689 8.154341 7.895902 2.066202 1.101380 1.765669 2.558459 3.484054 2.205854 3.329903 3.621985 3.984623 2.147259 3.081293 2.412719 2.550848 3.385620 4.139373 3.103722 4.108664 4.571309 4.888364 5.431179 4.801331 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3944,.2987,-.1494;-1.0558,-.3172,-.4665;-.8996,-.2865,-1.5539;-.8826,-1.7114,.0682;-3.4185,-.3025,.0542;-1.124,-2.046,1.2016;-.3525,-2.5266,-.8418;-2.3077,1.6276,-.1585;-.0502,-3.852,-.4195;-.96,-4.3685,-.0844;.3737,-4.3606,-1.2913;.6796,-3.8389,.4018;-3.5114,2.3549,.0596;-4.2506,2.1243,-.72;-3.9376,2.1117,1.0426;-3.2392,3.4144,.0188;2.4058,.8458,.1768;2.6102,-.5327,-.2506;1.8003,-.8659,-.9307;2.6139,1.8387,-.8651;2.768,2.8196,-.3916;3.5586,1.5936,-1.3758;1.4555,1.1061,1.1584;1.3478,.317,1.9059;-.2632,.303,.0034;2.7409,-1.5391,.8831;1.7929,-1.6989,1.4177;3.0519,-2.5098,.4706;3.4989,-1.2171,1.613;1.4844,1.9353,-1.892;1.7137,2.7087,-2.6398;1.3443,.983,-2.4258;.5303,2.1972,-1.4096;1.17,2.5059,1.5963;.7772,3.1426,.7854;.4129,2.4923,2.393;2.0631,3.0239,2.0025;3.5352,-.5481,-.8482; 0.4864436 0.4043566 0.2654925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.955,-1.3982,-.398;-.5574,-.8977,-.6587;-.4761,-.6052,-1.7149;.5208,-1.8748,-.281;-2.2975,-2.5529,-.3655;.582,-2.4537,.7754;1.4533,-1.9708,-1.2271;-2.7926,-.3751,-.2392;2.5775,-2.7958,-.9404;2.2609,-3.8322,-.7602;3.2247,-2.7463,-1.8218;3.1142,-2.4244,-.0564;-4.1675,-.6899,-.0498;-4.564,-1.2342,-.9182;-4.3034,-1.3032,.8517;-4.6867,.267,.0639;1.2163,2.1673,.4533;2.2968,1.3651,-.1069;1.922,.6846,-.8981;.6952,3.1881,-.4415;.1468,3.9326,.1545;1.5553,3.7195,-.8788;.343,1.5709,1.3565;.7999,.8117,1.9952;-.3894,.013,-.0452;3.0774,.5471,.9113;2.4893,-.2856,1.3246;3.9624,.1129,.4242;3.419,1.1767,1.7467;-.2054,2.6603,-1.5595;-.5606,3.4906,-2.1875;.3331,1.954,-2.2095;-1.0848,2.1408,-1.1492;-.8138,2.3308,1.9198;-1.5356,2.6548,1.1509;-1.3601,1.6924,2.6284;-.5062,3.243,2.4712;2.9867,2.0629,-.607; 0.000000 1.507241 0.000000 2.133137 1.098929 0.000000 2.523908 1.503266 2.159069 0.000000 1.204850 2.419454 2.988624 2.899971 0.000000 2.987837 2.403331 3.276864 1.206142 3.098958 0.000000 3.554047 2.348858 2.413484 1.331858 3.892250 2.236547 0.000000 1.331792 2.333524 2.756231 3.637224 2.236954 4.091253 4.642130 0.000000 4.773906 3.675467 3.836938 2.347963 4.914775 2.653811 1.423581 5.932015 0.000000 4.881446 4.069863 4.337661 2.662477 4.750931 2.660192 2.082071 6.144948 1.098572 0.000000 5.538375 4.367387 4.276818 3.231844 5.714312 3.716810 2.023147 6.658457 1.094621 1.798669 0.000000 5.183210 4.021646 4.353094 2.660468 5.422034 2.665414 2.082000 6.254832 1.098792 1.790273 1.797830 0.000000 2.349097 3.667013 4.050481 4.841217 2.658424 5.133229 5.883840 1.423154 7.121955 7.190439 7.874863 7.485390 0.000000 2.665484 4.029135 4.212115 5.164473 2.679824 5.553155 6.070085 2.082552 7.310266 7.304377 7.985470 7.817539 1.098890 0.000000 2.661922 4.059367 4.660781 4.988236 2.658387 5.019688 6.156803 2.081824 7.265387 7.216913 8.118050 7.556605 1.098715 1.790249 0.000000 3.232493 4.350908 4.653452 5.641330 3.720861 5.972323 6.661374 2.022856 7.947187 8.108750 8.673339 8.253013 1.094667 1.798117 1.798075 0.000000 4.847090 3.711664 3.905322 4.166682 5.941166 4.675406 4.472458 4.797324 5.331653 6.209396 5.775121 4.994508 6.115703 6.845656 6.532223 6.213546 0.000000 5.079184 3.683880 3.762485 3.698846 6.043623 4.278087 3.618573 5.380300 4.252753 5.238251 4.550235 3.876964 6.783320 7.381423 7.183408 7.071386 1.457666 0.000000 4.429335 2.950967 2.842753 2.982451 5.345034 3.800699 2.716440 4.876892 3.541838 4.531603 3.784353 3.434539 6.300035 6.763898 6.765231 6.691370 2.126578 1.108828 0.000000 5.297178 4.279058 4.169280 5.068516 6.474705 5.772722 5.273154 4.990199 6.292768 7.199842 6.597022 6.123779 6.232049 6.887929 6.843262 6.144359 1.454115 2.449649 2.825066 0.000000 5.756819 4.948690 4.947194 5.835763 6.950369 6.431216 6.202077 5.229878 7.237277 8.099268 7.614901 7.018683 6.326375 7.073810 6.906833 6.066947 2.085592 3.359055 3.848199 1.100096 0.000000 6.224505 5.082372 4.850643 5.720483 7.379084 6.464670 5.701811 6.006578 6.595211 7.585461 6.744015 6.391689 7.271920 7.873189 7.908632 7.195224 2.073326 2.586268 3.056966 1.101533 1.759831 0.000000 4.144221 3.311474 3.852250 3.819168 5.190730 4.073380 4.522293 4.020590 5.416323 6.111624 6.086367 5.063450 5.237693 6.092749 5.486729 5.354327 1.390764 2.449798 2.891728 2.443876 2.657295 3.329082 0.000000 4.266228 3.436243 4.171415 3.532196 5.146670 3.492616 4.307221 4.394047 4.979084 5.593929 5.753960 4.476313 5.577854 6.437847 5.641340 5.842108 2.094901 2.639305 3.105900 3.405345 3.681758 4.157625 1.092327 0.000000 2.137093 1.110876 1.782577 2.108987 3.213666 2.775184 2.954231 2.442089 4.182413 4.724436 4.881740 4.267996 3.842971 4.443593 4.225692 4.306247 2.732658 3.007888 2.553582 3.378590 3.961180 4.267873 2.219946 2.493121 0.000000 5.551820 4.214689 4.566327 3.717952 6.334801 3.905094 3.681002 6.052318 3.853978 4.757950 4.282202 3.125309 7.412280 8.056730 7.609395 7.815217 2.509661 1.521587 2.151274 3.805307 4.541274 3.947819 2.953536 2.536060 3.635696 0.000000 4.894539 3.686491 4.258361 2.996398 5.559755 2.939364 3.228612 5.509258 3.382113 4.120233 4.061402 2.621467 6.809207 7.461853 6.884771 7.306850 2.897638 2.193407 2.490722 4.290114 4.964893 4.665609 2.838031 2.123162 3.201888 1.099985 0.000000 6.162386 4.756318 4.979095 4.036504 6.849631 4.258877 3.655731 6.805034 3.498687 4.456668 3.709925 2.718233 8.183199 8.735967 8.397149 8.658011 3.429597 2.150387 2.497777 4.569593 5.405708 4.527568 4.011882 3.599670 4.378157 1.099559 1.771889 0.000000 6.333216 5.089293 5.507215 4.671527 7.144973 4.708704 4.755440 6.703441 4.869232 5.719677 5.306741 4.038875 8.016661 8.754606 8.160076 8.328402 2.739726 2.175048 3.078727 4.031569 4.564829 4.102704 3.125636 2.656031 4.366785 1.100504 1.783537 1.782121 0.000000 4.569635 3.687082 3.280375 4.767497 5.742791 5.676675 4.930335 4.201183 6.155957 6.990935 6.408201 6.255621 5.403797 5.880105 6.190005 5.333390 2.513083 3.169956 2.977616 1.529574 2.163505 2.164620 3.160805 4.130883 3.055328 4.620307 4.925207 5.272072 5.125281 0.000000 5.389582 4.646998 4.123873 5.795851 6.546799 6.739377 5.899524 4.870449 7.135863 7.976249 7.304812 7.282334 5.920859 6.321602 6.798958 5.699599 3.447059 4.124467 3.962162 2.171828 2.486113 2.498440 4.130603 5.150048 4.088104 5.612632 5.991347 6.219875 6.055513 1.099988 0.000000 4.444586 3.366019 2.729282 4.291160 5.534662 5.329087 4.198027 4.367672 5.404391 6.268658 5.532063 5.616050 5.648902 5.984492 6.440279 5.763068 2.813480 2.936585 2.419749 2.186298 3.088388 2.526174 3.586536 4.382053 2.995594 4.387430 4.706843 4.847405 5.077231 1.100612 1.777737 0.000000 3.721081 3.122719 2.869031 4.410990 4.910791 5.252790 4.832470 3.174015 6.150215 6.857192 6.550382 6.298119 4.327224 4.852766 5.120939 4.237525 2.804163 3.622568 3.350189 2.183074 2.535126 3.087945 2.939668 3.899470 2.495982 4.910078 4.978034 5.662303 5.440542 1.100668 1.781830 1.780349 0.000000 4.536474 4.139737 4.684527 4.930661 5.592352 5.113638 5.791849 3.987293 6.779580 7.390377 7.489001 6.476593 4.924517 5.901438 5.150113 4.764723 2.509745 3.836157 4.258493 2.930521 2.570039 3.920886 1.494264 2.217550 3.068102 4.397726 4.255630 5.474295 4.390743 3.547412 4.275427 4.302120 3.086712 0.000000 4.359159 4.105148 4.468034 5.176555 5.477296 5.542801 5.998687 3.562717 7.141411 7.755424 7.789042 6.991187 4.422210 5.345750 4.839028 4.100332 2.880522 4.234730 4.476029 2.792247 2.335843 3.847983 2.178580 3.092702 3.118294 5.077357 4.987607 6.100606 5.204604 3.019233 3.576921 3.908399 2.399529 1.103235 0.000000 4.366341 4.261240 4.992461 4.972643 5.278766 4.939205 6.016509 3.814457 6.955874 7.423924 7.779850 6.646451 4.553015 5.604346 4.560011 4.435658 3.405058 4.578416 4.921755 3.985698 3.661921 4.990886 2.129035 2.417062 3.303142 4.893980 4.519976 5.973439 4.887004 4.450686 5.202493 5.132302 3.814029 1.099110 1.772027 0.000000 5.645529 5.190802 5.686204 5.900957 6.696900 6.042570 6.685819 5.066008 7.590442 8.255705 8.259584 7.184416 5.935325 6.928118 6.140782 5.668147 2.862940 4.246218 4.877871 3.151249 2.503847 3.962250 2.181640 2.800698 4.096181 4.748007 4.768559 5.827197 4.494653 4.083703 4.665613 4.926951 3.828369 1.109435 1.774452 1.777099 0.000000 6.036806 4.618253 4.509639 4.657550 7.020467 5.300312 4.359645 6.283226 4.887273 5.941582 4.965939 4.522799 7.685739 8.245048 8.161099 7.909240 2.066198 1.101353 1.765801 2.558195 3.484308 2.206060 3.329649 3.622010 3.989406 2.147407 3.081240 2.412036 2.551920 3.384289 4.137510 3.101775 4.108096 4.571647 4.887878 5.431308 4.802927 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3973,.295,-.1499;-1.057,-.3163,-.4689;-.9021,-.285,-1.5564;-.8798,-1.7102,.0652;-3.4191,-.3098,.0547;-1.1211,-2.0462,1.1982;-.3466,-2.5233,-.845;-2.3154,1.6242,-.1584;-.0423,-3.8486,-.4236;-.9518,-4.3672,-.0906;.384,-4.3554,-1.2951;.686,-3.8351,.3991;-3.5215,2.3467,.0621;-4.2607,2.1145,-.7173;-3.946,2.1003,1.0451;-3.2534,3.4073,.0227;2.4066,.8486,.1811;2.6133,-.5321,-.2383;1.8064,-.8687,-.9203;2.62,1.8361,-.8646;2.7705,2.8196,-.3953;3.5679,1.5892,-1.3686;1.45,1.1129,1.1554;1.3399,.3284,1.9074;-.2655,.3063,.0001;2.7386,-1.5325,.9013;1.7875,-1.6915,1.4305;3.0543,-2.5046,.4958;3.4913,-1.2051,1.6344;1.4965,1.9265,-1.8986;1.7302,2.6953,-2.6498;1.3592,.971,-2.4272;.5398,2.1918,-1.4232;1.1591,2.5147,1.5834;.7704,3.1459,.7663;.3969,2.5042,2.3753;2.0486,3.0366,1.9924;3.541,-.5503,-.8316; 0.4870786 0.4036065 0.2653892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9579,-1.4013,-.393;-.5628,-.8972,-.6601;-.4865,-.6053,-1.7168;.5193,-1.8711,-.2858;-2.2971,-2.5568,-.3572;.586,-2.4491,.7707;1.4485,-1.9655,-1.2354;-2.7979,-.3803,-.2325;2.5757,-2.7875,-.9523;2.2624,-3.8248,-.7712;3.2202,-2.7363,-1.8356;3.1142,-2.415,-.0699;-4.171,-.699,-.0364;-4.5697,-1.2463,-.9019;-4.301,-1.311,.8668;-4.6928,.2565,.0779;1.2184,2.1665,.4545;2.3001,1.3621,-.1001;1.9277,.6813,-.8921;.7039,3.1885,-.4429;.1545,3.9344,.1504;1.5674,3.7177,-.8762;.3392,1.5716,1.3529;.7917,.8124,1.9948;-.3948,.0146,-.048;3.0749,.5441,.9227;2.4849,-.2894,1.3315;3.9635,.1112,.4411;3.4106,1.1737,1.7606;-.1928,2.6626,-1.565;-.5416,3.4933,-2.196;.3465,1.9533,-2.2111;-1.0762,2.1471,-1.1585;-.8195,2.3333,1.9099;-1.5362,2.659,1.1369;-1.371,1.6957,2.6152;-.5134,3.2448,2.4633;2.9931,2.0584,-.598; 0.000000 1.507223 0.000000 2.133345 1.098925 0.000000 2.523661 1.503222 2.159118 0.000000 1.204798 2.419421 2.989167 2.899496 0.000000 2.987268 2.403218 3.276834 1.206109 3.097739 0.000000 3.554131 2.348997 2.413766 1.331955 3.892330 2.236579 0.000000 1.331889 2.333616 2.756180 3.637257 2.236949 4.091169 4.642334 0.000000 4.773724 3.675498 3.837188 2.347944 4.914402 2.653703 1.423552 5.932062 0.000000 4.881299 4.069983 4.337693 2.662809 4.750508 2.660860 2.082002 6.145045 1.098581 0.000000 5.538624 4.367554 4.277290 3.231909 5.714709 3.716743 2.023178 6.658757 1.094626 1.798625 0.000000 5.182541 4.021560 4.353481 2.660090 5.420754 2.664492 2.082093 6.254628 1.098791 1.790233 1.797830 0.000000 2.349048 3.667022 4.050673 4.840958 2.658200 5.132577 5.883919 1.423145 7.121722 7.190153 7.875115 7.484659 0.000000 2.665413 4.029297 4.212754 5.164107 2.679425 5.552128 6.070217 2.082604 7.309946 7.303631 7.985905 7.816718 1.098895 0.000000 2.661782 4.059097 4.660808 4.987700 2.658179 5.018675 6.156640 2.081789 7.264848 7.216598 8.118025 7.555209 1.098727 1.790207 0.000000 3.232546 4.351084 4.653605 5.641342 3.720687 5.972093 6.661632 2.022905 7.947219 8.108729 8.673716 8.252757 1.094670 1.798132 1.798068 0.000000 4.851444 3.715034 3.912024 4.164072 5.943666 4.669430 4.470149 4.805080 5.325771 6.203853 5.769715 4.985949 6.123531 6.854828 6.536549 6.223493 0.000000 5.084582 3.689785 3.774853 3.695888 6.046315 4.268642 3.617593 5.389188 4.245165 5.230236 4.544841 3.863969 6.791711 7.391928 7.187107 7.081978 1.457661 0.000000 4.436678 2.957715 2.857193 2.977584 5.349744 3.790005 2.711612 4.888080 3.529329 4.520082 3.773700 3.416298 6.311192 6.777257 6.771923 6.704592 2.126586 1.108850 0.000000 5.306048 4.283080 4.175234 5.065436 6.482433 5.767915 5.267447 5.004325 6.282970 7.191820 6.585941 6.111297 6.248428 6.905700 6.856375 6.163787 1.454085 2.449699 2.825847 0.000000 5.764294 4.951324 4.950328 5.833284 6.957265 6.427992 6.197030 5.242099 7.229226 8.092985 7.605300 7.008769 6.341398 7.089746 6.919442 6.085103 2.085530 3.358983 3.848820 1.100093 0.000000 6.234233 5.087443 4.859360 5.716854 7.387367 6.457912 5.695793 6.021941 6.583359 7.575166 6.731044 6.375994 7.289844 7.893375 7.922358 7.216643 2.073323 2.586154 3.057777 1.101531 1.759834 0.000000 4.142849 3.310734 3.852757 3.817107 5.188287 4.070088 4.521172 4.020563 5.414586 6.109924 6.084804 5.061433 5.237160 6.092781 5.484251 5.355021 1.390712 2.449532 2.890688 2.443842 2.657580 3.329141 0.000000 4.261750 3.435991 4.173673 3.532223 5.140426 3.489645 4.310696 4.389630 4.982668 5.596118 5.758689 4.480271 5.571235 6.432251 5.631755 5.836400 2.094850 2.639306 3.105139 3.405308 3.681655 4.157562 1.092347 0.000000 2.137098 1.110972 1.782567 2.109008 3.213468 2.775187 2.954360 2.442376 4.182480 4.724802 4.881680 4.268049 3.843082 4.443985 4.225215 4.306662 2.735989 3.013444 2.559443 3.381853 3.963072 4.271924 2.219371 2.493434 0.000000 5.553858 4.220907 4.579504 3.718225 6.333418 3.895747 3.687915 6.056360 3.855435 4.755697 4.288407 3.121402 7.414085 8.060710 7.605819 7.818812 2.509633 1.521686 2.151421 3.805164 4.540803 3.947211 2.953810 2.536610 3.641618 0.000000 4.893758 3.691152 4.268616 2.996853 5.555173 2.929897 3.236093 5.510231 3.385899 4.119419 4.069202 2.622607 6.807333 7.461306 6.878049 7.306755 2.899111 2.193401 2.489422 4.291401 4.966458 4.666128 2.840383 2.126195 3.207453 1.100003 0.000000 6.168237 4.766307 4.997281 4.039898 6.852049 4.251002 3.667215 6.812708 3.502814 4.455909 3.720739 2.713656 8.188726 8.744294 8.396789 8.665170 3.429398 2.150539 2.499476 4.569100 5.404635 4.525953 4.012508 3.600861 4.386731 1.099568 1.771913 0.000000 6.331614 5.092781 5.517622 4.671003 7.139949 4.699185 4.762366 6.703185 4.873163 5.719530 5.315725 4.039465 8.013510 8.753849 8.151103 8.326895 2.738125 2.175016 3.078692 4.029968 4.562408 4.101452 3.123742 2.654009 4.369788 1.100497 1.783728 1.782096 0.000000 4.583056 3.691571 3.284525 4.764216 5.755772 5.673688 4.921507 4.221530 6.143549 6.981623 6.392919 6.241246 5.428011 5.905603 6.211314 5.360820 2.513066 3.170397 2.978979 1.529595 2.163493 2.164678 3.160272 4.130916 3.058434 4.621044 4.926806 5.273410 5.124442 0.000000 5.405013 4.651450 4.126869 5.792363 6.562560 6.736807 5.889101 4.893998 7.121299 7.965304 7.286211 7.265891 5.950841 6.353275 6.826099 5.734127 3.447108 4.124288 3.962884 2.171947 2.486905 2.497944 4.130788 5.150510 4.091110 5.612728 5.992603 6.220047 6.054260 1.099983 0.000000 4.457517 3.370159 2.735811 4.285210 5.546788 5.322549 4.186089 4.387273 5.387893 6.255387 5.512863 5.597071 5.672062 6.010029 6.459769 5.789055 2.812623 2.936384 2.420269 2.186298 3.088405 2.526974 3.584410 4.380589 2.997892 4.387555 4.706624 4.848764 5.076449 1.100605 1.777776 0.000000 3.735608 3.127287 2.869717 4.410641 4.925422 5.254511 4.826379 3.195225 6.142478 6.852717 6.539567 6.289518 4.351702 4.877014 5.143885 4.264098 2.804831 3.624359 3.353052 2.182964 2.534185 3.087882 2.939676 3.900498 2.499088 4.912526 4.981779 5.665961 5.440552 1.100658 1.781722 1.780407 0.000000 4.532840 4.136061 4.679637 4.928584 5.588951 5.113164 5.789350 3.983387 6.778088 7.389735 7.486591 6.476137 4.920926 5.897751 5.146818 4.761493 2.509784 3.836042 4.257633 2.930495 2.570557 3.921225 1.494343 2.217343 3.064360 4.398009 4.258210 5.474770 4.388689 3.546251 4.275628 4.299599 3.084681 0.000000 4.359388 4.101598 4.461038 5.174081 5.478670 5.543460 5.993509 3.564279 7.137008 7.752990 7.782569 6.987711 4.426606 5.348799 4.845369 4.105789 2.880274 4.234306 4.475120 2.791864 2.336330 3.847843 2.178578 3.092758 3.114451 5.077509 4.989992 6.101061 5.202456 3.017489 3.576852 3.905379 2.396323 1.103244 0.000000 4.357216 4.254870 4.984267 4.971057 5.270396 4.940772 6.015070 3.802001 6.957194 7.425940 7.780179 6.650159 4.539377 5.590822 4.547787 4.420865 3.405134 4.578279 4.920489 3.985644 3.662451 4.991183 2.129173 2.417110 3.297236 4.894555 4.522861 5.974495 4.885270 4.449346 5.202551 5.129240 3.811952 1.099113 1.772097 0.000000 5.641954 5.187921 5.683060 5.898907 6.692977 6.041020 6.684075 5.062375 7.589319 8.255051 8.257974 7.184025 5.931319 6.924463 6.135986 5.664624 2.863054 4.246324 4.877428 3.151356 2.504182 3.963000 2.181637 2.799939 4.093315 4.747977 4.770896 5.826851 4.492297 4.082752 4.665991 4.925187 3.826070 1.109428 1.774448 1.777126 0.000000 6.043525 4.624298 4.522680 4.653841 7.024524 5.290013 4.357004 6.294194 4.876696 5.930863 4.957037 4.506056 7.696958 8.258886 8.167132 7.923172 2.066171 1.101335 1.765808 2.557677 3.483837 2.205376 3.329586 3.622298 3.994667 2.147553 3.081076 2.411005 2.553337 3.383786 4.136017 3.101249 4.108728 4.571771 4.887278 5.431481 4.803602 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4018,.2854,-.1497;-1.0586,-.3178,-.4718;-.9058,-.2854,-1.5595;-.8721,-1.7106,.062;-3.4193,-.3255,.0579;-1.1095,-2.048,1.1953;-.3357,-2.5207,-.8492;-2.328,1.6152,-.1589;-.0231,-3.8442,-.4282;-.9293,-4.3682,-.0948;.4056,-4.3484,-1.3;.7055,-3.8266,.394;-3.538,2.3301,.0649;-4.2781,2.093,-.712;-3.958,2.0814,1.0493;-3.2768,3.3923,.0244;2.4043,.8564,.1849;2.6171,-.5261,-.2251;1.8142,-.8694,-.9086;2.6212,1.8385,-.8653;2.7669,2.8249,-.4007;3.5724,1.5909,-1.3626;1.441,1.1235,1.1517;1.3296,.3436,1.9084;-.2698,.3094,-.0042;2.7404,-1.5191,.9213;1.7865,-1.6805,1.4448;3.0646,-2.4917,.5238;3.4862,-1.1829,1.6574;1.503,1.9205,-1.9058;1.7398,2.6841,-2.6612;1.3693,.961,-2.4283;.5437,2.1883,-1.4372;1.1431,2.5269,1.5696;.7579,3.1521,.7462;.3758,2.5189,2.3566;2.0283,3.054,1.9811;3.5474,-.5451,-.8142; 0.4877570 0.4028434 0.2653282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9601,-1.4035,-.3862;-.5677,-.8971,-.6624;-.4977,-.6066,-1.7199;.5188,-1.8672,-.2917;-2.2959,-2.5596,-.341;.593,-2.4421,.766;1.443,-1.962,-1.2463;-2.8023,-.3836,-.229;2.5739,-2.7802,-.967;2.2644,-3.8181,-.7829;3.2142,-2.7286,-1.8533;3.1153,-2.4049,-.0876;-4.1734,-.7051,-.0238;-4.5744,-1.2612,-.8826;-4.297,-1.3097,.8853;-4.6978,.2496,.0847;1.2195,2.1652,.4561;2.3035,1.3594,-.092;1.9346,.6778,-.8851;.7115,3.1878,-.4441;.1606,3.935,.1463;1.578,3.7153,-.8733;.3344,1.5712,1.3492;.7823,.8113,1.9937;-.3988,.0163,-.0526;3.0725,.5423,.9361;2.4811,-.2929,1.3396;3.9657,.1117,.4609;3.4004,1.1722,1.7768;-.1807,2.6632,-1.5704;-.5235,3.494,-2.2045;.3598,1.9512,-2.2124;-1.0681,2.1513,-1.1678;-.8261,2.3346,1.9003;-1.5378,2.6621,1.1235;-1.3827,1.6975,2.602;-.5213,3.2451,2.456;2.9994,2.0546,-.5873; 0.000000 1.507140 0.000000 2.133658 1.098900 0.000000 2.523721 1.503108 2.159265 0.000000 1.204730 2.419483 2.991524 2.899059 0.000000 2.987376 2.403056 3.276940 1.206082 3.095933 0.000000 3.554241 2.349030 2.414036 1.332037 3.893054 2.236613 0.000000 1.331989 2.333423 2.753896 3.638014 2.236941 4.093305 4.642060 0.000000 4.773830 3.675403 3.837433 2.347904 4.914778 2.653596 1.423516 5.932247 0.000000 4.881992 4.070355 4.338272 2.663476 4.751324 2.662031 2.081955 6.146041 1.098592 0.000000 5.539096 4.367567 4.277703 3.231947 5.716356 3.716674 2.023196 6.658507 1.094631 1.798566 0.000000 5.181838 4.021014 4.353381 2.659359 5.419305 2.663088 2.082163 6.254875 1.098782 1.790185 1.797840 0.000000 2.348964 3.666792 4.049360 4.841398 2.657930 5.134068 5.883677 1.423124 7.121848 7.191061 7.875133 7.484493 0.000000 2.664764 4.029161 4.212944 5.163057 2.677792 5.550998 6.068914 2.082663 7.308321 7.301764 7.984809 7.814764 1.098893 0.000000 2.662123 4.058771 4.660130 4.988887 2.659069 5.020831 6.157695 2.081720 7.266553 7.219923 8.119854 7.555697 1.098744 1.790165 0.000000 3.232567 4.350925 4.650893 5.642344 3.720479 5.975064 6.661226 2.022929 7.947507 8.109919 8.673250 8.253497 1.094671 1.798173 1.798050 0.000000 4.853342 3.717897 3.920048 4.160608 5.942814 4.659977 4.470124 4.810483 5.321339 6.198964 5.767273 4.977502 6.127972 6.863019 6.533873 6.230715 0.000000 5.089039 3.696071 3.789728 3.692712 6.047715 4.255956 3.620068 5.396843 4.239745 5.223601 4.543533 3.850884 6.798263 7.402513 7.186524 7.090881 1.457612 0.000000 4.444050 2.965057 2.874528 2.972157 5.354818 3.776177 2.709383 4.898540 3.517544 4.509139 3.765402 3.396011 6.321551 6.791665 6.776303 6.716622 2.126622 1.108900 0.000000 5.312365 4.286100 4.181851 5.061062 6.487540 5.759714 5.263059 5.014817 6.273743 7.184013 6.576780 6.097904 6.260488 6.922893 6.861540 6.178449 1.454042 2.449813 2.826844 0.000000 5.768891 4.953086 4.954005 5.829731 6.960686 6.421631 6.193402 5.250694 7.221981 8.087011 7.597771 6.998495 6.351583 7.104824 6.922664 6.098332 2.085499 3.358882 3.849701 1.100100 0.000000 6.241618 5.091437 4.868715 5.711823 7.393585 6.447535 5.691153 6.033551 6.572078 7.565161 6.720219 6.359043 7.303466 7.913134 7.928437 7.232914 2.073315 2.585895 3.058397 1.101522 1.759838 0.000000 4.138279 3.309520 3.854217 3.814355 5.180614 4.063617 4.522070 4.018854 5.414288 6.108630 6.085825 5.060316 5.233259 6.090946 5.474065 5.354338 1.390644 2.449277 2.889782 2.443730 2.657956 3.329181 0.000000 4.253248 3.434571 4.176136 3.530900 5.127287 3.482479 4.315771 4.383776 4.987479 5.598081 5.765851 4.485436 5.561308 6.423539 5.614869 5.830164 2.094858 2.639050 3.103741 3.405257 3.681904 4.157651 1.092365 0.000000 2.136556 1.111133 1.782598 2.108747 3.212085 2.774380 2.954739 2.442972 4.182454 4.725276 4.881618 4.267534 3.843044 4.444823 4.223121 4.307560 2.737766 3.017870 2.564216 3.382998 3.963390 4.273623 2.218219 2.492892 0.000000 5.555305 4.228248 4.595694 3.719450 6.330251 3.883720 3.699953 6.060348 3.861268 4.756201 4.301093 3.120226 7.414826 8.064378 7.598848 7.822252 2.509519 1.521807 2.151625 3.805005 4.540142 3.946513 2.954005 2.536959 3.647421 0.000000 4.892496 3.697123 4.281644 2.998372 5.548190 2.917726 3.248170 5.512130 3.393472 4.120614 4.082208 2.626706 6.805237 7.460281 6.869082 7.307956 2.900770 2.193395 2.487937 4.292869 4.968252 4.666678 2.843093 2.129194 3.213674 1.100014 0.000000 6.174864 4.778257 5.019368 4.045211 6.854702 4.241518 3.685007 6.821115 3.512775 4.459338 3.740025 2.712505 8.194327 8.753451 8.394886 8.672780 3.429061 2.150686 2.501452 4.568540 5.403237 4.524006 4.013145 3.601875 4.395622 1.099573 1.771940 0.000000 6.328303 5.096807 5.530468 4.671175 7.131524 4.686778 4.774277 6.702014 4.881894 5.722410 5.331810 4.043859 8.007991 8.751571 8.136640 8.324343 2.736157 2.174972 3.078671 4.028078 4.559343 4.100154 3.121216 2.651763 4.372219 1.100490 1.783969 1.782056 0.000000 4.594168 3.694540 3.288547 4.759136 5.767401 5.667536 4.912644 4.237333 6.130480 6.971811 6.377881 6.224805 5.447811 5.931091 6.225618 5.382242 2.513006 3.171245 2.981005 1.529643 2.163529 2.164750 3.159424 4.130311 3.058944 4.622099 4.928674 5.275330 5.123570 0.000000 5.418097 4.654220 4.129260 5.786949 6.577272 6.731110 5.878240 4.912404 7.105745 7.953668 7.267415 7.247065 5.975778 6.385056 6.845613 5.761202 3.447154 4.124488 3.964200 2.172131 2.487755 2.497556 4.130704 5.150462 4.091559 5.613135 5.994122 6.220751 6.053011 1.099977 0.000000 4.468915 3.372761 2.742339 4.277275 5.559014 5.312828 4.173716 4.402786 5.370245 6.241466 5.493382 5.575228 5.691767 6.036090 6.474257 5.809637 2.811677 2.936674 2.421455 2.186261 3.088418 2.527666 3.581919 4.378250 2.997315 4.388179 4.706627 4.851025 5.075943 1.100601 1.777820 0.000000 3.747436 3.130238 2.869899 4.408484 4.938003 5.253367 4.819851 3.211668 6.133848 6.847440 6.528508 6.279060 4.371602 4.901078 5.159482 4.284880 2.805414 3.626556 3.356723 2.182904 2.533387 3.087848 2.939256 3.900603 2.499990 4.915231 4.985800 5.670252 5.440276 1.100652 1.781622 1.780470 0.000000 4.526262 4.132518 4.675934 4.926337 5.579991 5.110426 5.788818 3.978392 6.778061 7.389613 7.486599 6.476797 4.913830 5.892630 5.134023 4.757434 2.509767 3.835919 4.257328 2.930597 2.571243 3.921631 1.494430 2.217166 3.061201 4.397842 4.260978 5.474905 4.385170 3.545401 4.276143 4.297372 3.083088 0.000000 4.357398 4.098586 4.455505 5.171811 5.475940 5.542619 5.990286 3.564384 7.134061 7.751417 7.778336 6.985168 4.427303 5.351420 4.842095 4.109148 2.880086 4.234323 4.475436 2.791555 2.336533 3.847672 2.178610 3.092785 3.111453 5.077720 4.993054 6.101805 5.199244 3.016338 3.577200 3.903108 2.394086 1.103256 0.000000 4.344952 4.248785 4.977043 4.969544 5.255236 4.940627 6.015454 3.789521 6.960011 7.428374 7.782749 6.655474 4.522684 5.575153 4.525852 4.407103 3.405157 4.578161 4.919757 3.985644 3.663113 4.991513 2.129307 2.417094 3.292650 4.894744 4.526005 5.975340 4.882107 4.448110 5.202711 5.126286 3.810029 1.099110 1.772155 0.000000 5.635396 5.185012 5.681094 5.896411 6.683311 6.036657 6.684280 5.057635 7.589559 8.254686 8.258889 7.184514 5.923764 6.919537 6.121220 5.660297 2.862929 4.245872 4.877053 3.151796 2.505153 3.963954 2.181578 2.799304 4.090667 4.746650 4.772679 5.825114 4.487539 4.082458 4.667216 4.923879 3.824619 1.109415 1.774461 1.777178 0.000000 6.049417 4.630586 4.538124 4.649862 7.027909 5.276552 4.357730 6.303420 4.868322 5.921759 4.952557 4.488894 7.705986 8.273062 8.168549 7.934512 2.066136 1.101314 1.765779 2.557236 3.483228 2.204561 3.329528 3.622555 3.998492 2.147743 3.080882 2.409764 2.555016 3.383828 4.135061 3.101453 4.109856 4.571758 4.886901 5.431556 4.803594 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4053,.2742,-.1478;-1.06,-.3211,-.4754;-.9112,-.2876,-1.5637;-.8624,-1.7124,.0581;-3.4173,-.3424,.069;-1.0926,-2.0506,1.1926;-.3252,-2.5197,-.8552;-2.3404,1.6045,-.1632;-.0023,-3.8408,-.4346;-.9038,-4.3709,-.0984;.4273,-4.3424,-1.3076;.7286,-3.818,.3855;-3.5537,2.3121,.0662;-4.2983,2.0655,-.7035;-3.9641,2.0658,1.0552;-3.3004,3.3759,.0179;2.4,.8664,.1886;2.6214,-.5178,-.211;1.8234,-.8697,-.8959;2.6191,1.8427,-.8664;2.7588,2.8325,-.4071;3.5738,1.5955,-1.3571;1.4295,1.1353,1.1476;1.3168,.3597,1.9086;-.2734,.3113,-.0106;2.7441,-1.5022,.9431;1.7875,-1.6678,1.4603;3.0791,-2.4748,.5546;3.4817,-1.1549,1.6823;1.5062,1.9143,-1.9133;1.7449,2.6729,-2.6733;1.3774,.9506,-2.4292;.5439,2.1835,-1.4517;1.1235,2.54,1.5554;.7415,3.1589,.7258;.3511,2.5336,2.3373;2.0042,3.0726,1.9696;3.5545,-.5363,-.7956; 0.4882321 0.4023742 0.2653834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9617,-1.4055,-.3759;-.5738,-.896,-.6674;-.5138,-.6095,-1.7266;.5197,-1.8598,-.3009;-2.2916,-2.5624,-.3122;.6067,-2.4259,.7605;1.4341,-1.9596,-1.2644;-2.8078,-.3874,-.2276;2.5708,-2.7713,-.9898;2.2672,-3.8092,-.7961;3.2029,-2.7232,-1.8822;3.1186,-2.3879,-.1179;-4.1757,-.7127,-.0075;-4.5792,-1.2867,-.8533;-4.2899,-1.3013,.9132;-4.7048,.2409,.0872;1.2198,2.1625,.4589;2.307,1.3548,-.0795;1.9434,.6713,-.8736;.7212,3.1861,-.4454;.1678,3.9348,.1406;1.5923,3.7111,-.8684;.3264,1.5701,1.3446;.7668,.8076,1.991;-.4035,.0205,-.0625;3.0683,.5401,.9564;2.4752,-.2966,1.3542;3.9674,.1119,.4902;3.3863,1.1715,1.7998;-.164,2.6631,-1.5781;-.4985,3.494,-2.2165;.3791,1.9479,-2.2144;-1.0565,2.1553,-1.1819;-.8355,2.3365,1.8889;-1.5407,2.6679,1.1079;-1.3991,1.7001,2.5856;-.5313,3.245,2.4483;3.0068,2.0482,-.5718; 0.000000 1.507011 0.000000 2.134120 1.098843 0.000000 2.523801 1.502963 2.159638 0.000000 1.204659 2.419494 2.995813 2.897779 0.000000 2.988271 2.402759 3.277296 1.206075 3.093456 0.000000 3.553551 2.349208 2.414638 1.332044 3.892356 2.236546 0.000000 1.332065 2.333060 2.749324 3.639460 2.237005 4.097687 4.641126 0.000000 4.773447 3.675406 3.838062 2.347840 4.913781 2.653377 1.423510 5.932370 0.000000 4.882424 4.071139 4.340268 2.664418 4.750909 2.663359 2.081958 6.147155 1.098602 0.000000 5.538794 4.367734 4.278493 3.231946 5.716618 3.716494 2.023247 6.657467 1.094637 1.798494 0.000000 5.180852 4.020079 4.352552 2.658286 5.416447 2.661284 2.082173 6.255887 1.098768 1.790166 1.797866 0.000000 2.348883 3.666456 4.046620 4.842364 2.657831 5.137748 5.882469 1.423113 7.121602 7.191717 7.873967 7.484956 0.000000 2.663317 4.028771 4.212964 5.160704 2.674639 5.549455 6.064780 2.082776 7.303794 7.296596 7.980193 7.810876 1.098882 0.000000 2.663265 4.058594 4.658953 4.991784 2.661820 5.026403 6.159429 2.081599 7.269857 7.225406 8.122643 7.558364 1.098764 1.790111 0.000000 3.232567 4.350552 4.645123 5.644347 3.720438 5.981421 6.659880 2.022944 7.947751 8.111222 8.671510 8.255748 1.094674 1.798261 1.798016 0.000000 4.852833 3.720205 3.932614 4.152820 5.937084 4.638996 4.472880 4.816145 5.316547 6.191320 5.769128 4.964257 6.131527 6.873674 6.523841 6.239488 0.000000 5.092133 3.702812 3.811600 3.684702 6.045319 4.229726 3.626409 5.405478 4.233504 5.213585 4.547745 3.829853 6.804810 7.415987 7.180486 7.101688 1.457501 0.000000 4.450984 2.972409 2.899314 2.959955 5.357917 3.748304 2.708060 4.910461 3.501194 4.492821 3.758461 3.363133 6.333165 6.810232 6.777727 6.731031 2.126650 1.108989 0.000000 5.318432 4.288299 4.191982 5.051921 6.491484 5.741224 5.258909 5.027056 6.261547 7.172602 6.568259 6.076475 6.274671 6.947390 6.862414 6.196659 1.453988 2.449953 2.828626 0.000000 5.772474 4.953782 4.960005 5.822046 6.961886 6.405954 6.190392 5.260432 7.212744 8.078007 7.591580 6.982161 6.362996 7.126464 6.919892 6.114745 2.085487 3.358758 3.851209 1.100110 0.000000 6.249268 5.094845 4.882556 5.701489 7.399346 6.425532 5.686648 6.047258 6.556911 7.550824 6.709808 6.331693 7.319854 7.941367 7.930786 7.253128 2.073294 2.585590 3.060002 1.101512 1.759839 0.000000 4.129146 3.307580 3.858549 3.809042 5.164866 4.048181 4.526807 4.015808 5.416103 6.106190 6.092506 5.059737 5.225666 6.087389 5.453442 5.353483 1.390575 2.449006 2.888415 2.443645 2.658369 3.329224 0.000000 4.236158 3.430241 4.179507 3.525390 5.100479 3.463399 4.324306 4.373564 4.994766 5.597600 5.779483 4.493255 5.543759 6.407459 5.583753 5.820941 2.094854 2.637988 3.099803 3.405203 3.682763 4.157878 1.092362 0.000000 2.135436 1.111301 1.782763 2.108213 3.209170 2.771802 2.956632 2.444307 4.183310 4.726215 4.883118 4.267114 3.843205 4.446471 4.219384 4.309543 2.737683 3.021169 2.566959 3.381147 3.961004 4.272325 2.216678 2.491136 0.000000 5.555351 4.238380 4.620743 3.719594 6.321634 3.859399 3.721655 6.065566 3.873024 4.756970 4.327198 3.119247 7.414443 8.068258 7.585185 7.827236 2.509294 1.521968 2.152035 3.804609 4.539009 3.945078 2.954642 2.537518 3.655307 0.000000 4.889762 3.707100 4.303858 3.001130 5.534720 2.894447 3.272042 5.515521 3.409910 4.123707 4.109989 2.637136 6.801616 7.457784 6.853481 7.310707 2.902508 2.193360 2.486441 4.294629 4.970091 4.666981 2.846434 2.131544 3.224030 1.099995 0.000000 6.181205 4.793535 5.051279 4.049644 6.853476 4.219890 3.713077 6.831409 3.528925 4.463111 3.774935 2.709059 8.199834 8.763882 8.387974 8.682477 3.428588 2.150868 2.503836 4.567690 5.401302 4.521209 4.014182 3.602834 4.406610 1.099588 1.771965 0.000000 6.322659 5.103293 5.551362 4.671013 7.116192 4.663383 4.796193 6.701301 4.898169 5.726892 5.362741 4.051940 7.999980 8.748171 8.113160 8.322489 2.733803 2.174906 3.078762 4.025189 4.554961 4.097228 3.119177 2.651555 4.376635 1.100487 1.784300 1.782009 0.000000 4.607670 3.696513 3.294531 4.749188 5.782275 5.653390 4.901086 4.256676 6.112020 6.957870 6.359209 6.198337 5.473230 5.968273 6.240643 5.409137 2.512923 3.172251 2.984058 1.529722 2.163632 2.164826 3.158664 4.128881 3.055727 4.623659 4.931840 5.277745 5.122430 0.000000 5.434544 4.655917 4.132676 5.776635 6.597098 6.717868 5.863689 4.934994 7.083721 7.937473 7.243308 7.216942 6.008116 6.431611 6.867618 5.795002 3.447198 4.124795 3.966642 2.172365 2.488744 2.497166 4.130746 5.149834 4.088264 5.613812 5.996770 6.221681 6.051132 1.099969 0.000000 4.483847 3.374716 2.752328 4.263748 5.576162 5.294522 4.157329 4.422397 5.345388 6.222545 5.468317 5.540643 5.717961 6.074554 6.491409 5.835828 2.810571 2.937055 2.423744 2.186196 3.088446 2.528331 3.579376 4.374469 2.992965 4.389468 4.708069 4.854009 5.075386 1.100599 1.777880 0.000000 3.761478 3.131836 2.869736 4.402476 4.953658 5.246641 4.810618 3.231615 6.120909 6.838957 6.514032 6.261342 4.397025 4.936070 5.176108 4.311053 2.806065 3.629006 3.361123 2.182922 2.532712 3.087855 2.939053 3.899773 2.497396 4.918893 4.991674 5.675511 5.440313 1.100647 1.781519 1.780499 0.000000 4.516722 4.129478 4.674831 4.923454 5.564552 5.102345 5.792245 3.973605 6.780783 7.389521 7.491998 6.479339 4.904178 5.887480 5.110564 4.754876 2.509894 3.835892 4.257529 2.931574 2.572574 3.922529 1.494512 2.217059 3.059152 4.397313 4.263794 5.474783 4.380481 3.546517 4.278728 4.296918 3.084085 0.000000 4.355635 4.097320 4.453056 5.170060 5.471390 5.538860 5.990821 3.567057 7.133651 7.750960 7.778539 6.983723 4.428922 5.358814 4.832145 4.116180 2.880492 4.235500 4.477915 2.792407 2.336689 3.848323 2.178802 3.092779 3.109922 5.078743 4.997656 6.103623 5.195518 3.018266 3.580489 3.904062 2.395872 1.103267 0.000000 4.328127 4.243072 4.971243 4.968555 5.230978 4.937469 6.020174 3.775827 6.966848 7.431677 7.791354 6.665598 4.500650 5.555215 4.490200 4.393073 3.405212 4.577962 4.919036 3.986336 3.664375 4.992238 2.129369 2.416857 3.290131 4.894657 4.529192 5.976000 4.878180 4.448541 5.204739 5.124821 3.810376 1.099104 1.772126 0.000000 5.625808 5.182404 5.682122 5.892439 6.666676 6.025175 6.688299 5.053463 7.591992 8.253370 8.265331 7.185809 5.914052 6.915346 6.095222 5.658368 2.862816 4.244826 4.876725 3.153645 2.508017 3.965699 2.181493 2.799115 4.088697 4.743319 4.772706 5.821386 4.479637 4.084745 4.671477 4.924604 3.826401 1.109407 1.774470 1.777239 0.000000 6.054189 4.636603 4.559769 4.640211 7.028376 5.249142 4.360677 6.313534 4.857208 5.908166 4.951968 4.460695 7.715506 8.291476 8.164900 7.947874 2.066069 1.101290 1.765711 2.556265 3.482289 2.203145 3.329561 3.622830 4.000112 2.147946 3.080604 2.408354 2.556803 3.382947 4.133076 3.100454 4.110256 4.571802 4.887246 5.431603 4.803209 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4088,.2582,-.1437;-1.0615,-.3262,-.4819;-.921,-.2923,-1.5712;-.8469,-1.7145,.0524;-3.4116,-.3663,.092;-1.0615,-2.0516,1.1903;-.3139,-2.5201,-.8648;-2.3576,1.589,-.1727;.0252,-3.8371,-.4442;-.8682,-4.3746,-.098;.4509,-4.3371,-1.3199;.7636,-3.8056,.3689;-3.5747,2.2864,.0668;-4.3286,2.0222,-.6878;-3.9669,2.0482,1.0652;-3.3338,3.3522,.0014;2.3921,.8807,.1931;2.6254,-.5058,-.1908;1.8338,-.8705,-.8765;2.6142,1.8483,-.8692;2.7453,2.8431,-.4181;3.5739,1.6016,-1.3504;1.412,1.1527,1.1413;1.2957,.3825,1.9072;-.2775,.314,-.0231;2.7488,-1.477,.9745;1.7894,-1.6476,1.4849;3.0977,-2.4499,.5991;3.4763,-1.114,1.7161;1.5088,1.9042,-1.9251;1.75,2.6555,-2.6915;1.3878,.9345,-2.4313;.5421,2.1745,-1.4735;1.0963,2.5591,1.5359;.7189,3.1702,.6985;.3171,2.5551,2.3111;1.9711,3.0985,1.9537;3.5619,-.5238,-.7701; 0.4887239 0.4020163 0.2656354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9682,-1.411,-.3482;-.594,-.8929,-.6852;-.5626,-.6227,-1.7497;.5191,-1.8362,-.3264;-2.2793,-2.5688,-.2319;.6426,-2.3722,.747;1.406,-1.9541,-1.3133;-2.8264,-.3996,-.2237;2.5599,-2.7444,-1.0483;2.2751,-3.7806,-.8199;3.1677,-2.712,-1.9581;3.1253,-2.3317,-.2013;-4.1839,-.7357,.0395;-4.5939,-1.3581,-.7679;-4.2698,-1.2791,.9907;-4.7275,.2127,.0977;1.2219,2.1537,.4666;2.3178,1.3414,-.0462;1.9679,.6514,-.8412;.7501,3.182,-.4464;.1887,3.9334,.1286;1.6336,3.7021,-.8491;.3049,1.5633,1.3289;.7242,.7911,1.9779;-.4203,.0348,-.0978;3.0603,.5359,1.011;2.4645,-.3051,1.3953;3.9747,.1145,.5688;3.3515,1.1731,1.8596;-.1133,2.6664,-1.5993;-.4235,3.4993,-2.2474;.4373,1.9436,-2.2205;-1.0207,2.1696,-1.2238;-.8615,2.3357,1.855;-1.548,2.679,1.0624;-1.4446,1.6991,2.5352;-.5608,3.2374,2.4271;3.0261,2.0305,-.5321; 0.000000 1.506741 0.000000 2.135686 1.098739 0.000000 2.523535 1.502540 2.160702 0.000000 1.204505 2.419521 3.006310 2.894300 0.000000 2.989979 2.401802 3.278235 1.206089 3.087821 0.000000 3.551281 2.349631 2.416348 1.332040 3.889547 2.236513 0.000000 1.332208 2.332310 2.739154 3.642357 2.237094 4.106990 4.638603 0.000000 4.772019 3.675220 3.839799 2.347499 4.910760 2.652798 1.423480 5.932131 0.000000 4.882972 4.072927 4.346229 2.666021 4.749426 2.665236 2.081994 6.149115 1.098623 0.000000 5.537364 4.368108 4.280709 3.231810 5.715815 3.716027 2.023350 6.654680 1.094649 1.798351 0.000000 5.178142 4.017159 4.349597 2.655787 5.409895 2.657909 2.082052 6.257461 1.098749 1.790165 1.797961 0.000000 2.348558 3.665681 4.040762 4.843948 2.657335 5.145332 5.878928 1.423081 7.120235 7.192302 7.870404 7.485317 0.000000 2.659549 4.027675 4.213751 5.154293 2.666528 5.544794 6.054031 2.083045 7.292299 7.283851 7.968215 7.800956 1.098864 0.000000 2.665990 4.058221 4.656594 4.997932 2.668350 5.038523 6.162696 2.081297 7.276677 7.236843 8.128095 7.564181 1.098820 1.789981 0.000000 3.232475 4.349820 4.632142 5.648475 3.720078 5.995176 6.656262 2.023005 7.947608 8.113273 8.666900 8.260154 1.094683 1.798487 1.797939 0.000000 4.852584 3.729068 3.975493 4.128149 5.920146 4.571421 4.480580 4.835759 5.298659 6.162743 5.774075 4.918056 6.144441 6.905112 6.497581 6.268938 0.000000 5.102605 3.725482 3.880244 3.662079 6.037997 4.150473 3.646568 5.433691 4.213860 5.180288 4.561599 3.764041 6.825970 7.455172 7.165138 7.136590 1.457225 0.000000 4.470995 2.995512 2.975328 2.924438 5.364713 3.663491 2.706973 4.946858 3.453268 4.442716 3.741659 3.263137 6.367503 6.863035 6.781786 6.775171 2.126802 1.109240 0.000000 5.338040 4.297572 4.230572 5.024987 6.503489 5.682052 5.249952 5.066469 6.225784 7.137468 6.547539 6.008585 6.318971 7.019591 6.867840 6.254383 1.453878 2.450650 2.835999 0.000000 5.782938 4.956675 4.985036 5.796953 6.964190 6.352142 6.182555 5.290587 7.183365 8.047270 7.575663 6.927049 6.397563 7.188723 6.913250 6.165581 2.085499 3.358840 3.857113 1.100144 0.000000 6.274375 5.109189 4.933396 5.673477 7.417289 6.358260 5.679839 6.091545 6.515781 7.510226 6.687660 6.249162 7.370722 8.024602 7.940315 7.316851 2.073244 2.585687 3.068963 1.101477 1.759849 0.000000 4.101932 3.301120 3.874087 3.787119 5.117438 3.992624 4.534926 4.008518 5.412219 6.087366 6.105600 5.046503 5.205495 6.076952 5.396477 5.353986 1.390358 2.447811 2.882051 2.443401 2.659264 3.329245 0.000000 4.184340 3.415448 4.189175 3.500608 5.019251 3.395361 4.339658 4.344070 5.002713 5.579714 5.808149 4.501795 5.493422 6.359284 5.495514 5.795753 2.094827 2.634241 3.084361 3.405044 3.685186 4.158491 1.092358 0.000000 2.132856 1.111716 1.783611 2.106080 3.201986 2.763599 2.961200 2.448212 4.184412 4.726965 4.886714 4.264100 3.844136 4.450644 4.210730 4.315312 2.739511 3.034293 2.576135 3.375841 3.952364 4.269904 2.213028 2.488003 0.000000 5.560860 4.274600 4.699875 3.724578 6.300375 3.790998 3.786651 6.087037 3.905232 4.753973 4.401777 3.113973 7.418820 8.083189 7.551503 7.847820 2.508594 1.522442 2.153354 3.803041 4.535156 3.939629 2.957835 2.541133 3.687116 0.000000 4.889937 3.745436 4.376656 3.015428 5.502330 2.830644 3.343059 5.533803 3.454041 4.125791 4.187274 2.663299 6.798870 7.457146 6.816408 7.326436 2.907189 2.193265 2.482589 4.300113 4.974767 4.667505 2.856390 2.137658 3.266011 1.099944 0.000000 6.203696 4.843586 5.148378 4.067832 6.852265 4.161507 3.797294 6.866331 3.576263 4.470876 3.876278 2.701574 8.219831 8.796352 8.372114 8.715489 3.427243 2.151457 2.510613 4.564883 5.395460 4.512434 4.017958 3.606801 4.445954 1.099636 1.771990 0.000000 6.312782 5.129476 5.618920 4.675097 7.076871 4.598383 4.861227 6.706690 4.942552 5.733852 5.450009 4.072108 7.983663 8.743024 8.053161 8.324519 2.727120 2.174653 3.079056 4.015113 4.540828 4.084707 3.117030 2.657586 4.399283 1.100480 1.785310 1.781891 0.000000 4.650939 3.706185 3.323051 4.721638 5.828284 5.609326 4.872318 4.319029 6.060239 6.919230 6.310412 6.117512 5.552520 6.079802 6.289098 5.494708 2.512719 3.174563 2.994385 1.529888 2.163871 2.164960 3.156934 4.124863 3.045341 4.628643 4.943926 5.284328 5.118522 0.000000 5.486680 4.664883 4.154213 5.748568 6.657898 6.676635 5.827445 5.007083 7.022949 7.894070 7.180562 7.126039 6.107870 6.570793 6.936365 5.901336 3.447312 4.125065 3.975734 2.172934 2.491774 2.495583 4.131414 5.148241 4.077152 5.615639 6.006891 6.223433 6.043979 1.099947 0.000000 4.532687 3.386284 2.794193 4.228630 5.629945 5.241604 4.117518 4.486612 5.277982 6.172987 5.403628 5.438806 5.800190 6.190668 6.546375 5.919905 2.807107 2.937029 2.432072 2.186031 3.088543 2.530588 3.572103 4.363073 2.980715 4.393604 4.715899 4.861918 5.072798 1.100602 1.778098 0.000000 3.805910 3.138694 2.878092 4.384414 5.002025 5.222932 4.785647 3.295683 6.082723 6.814012 6.474029 6.204587 4.476886 5.041835 5.230144 4.394986 2.808398 3.635687 3.373927 2.182918 2.530357 3.087781 2.939534 3.898123 2.487086 4.931306 5.013007 5.691281 5.442141 1.100621 1.781178 1.780561 0.000000 4.485147 4.116801 4.672792 4.906076 5.515384 5.065103 5.795025 3.957709 6.778121 7.375836 7.500291 6.473658 4.875214 5.869807 5.042905 4.747760 2.510317 3.835511 4.255797 2.934257 2.576038 3.924902 1.494660 2.217097 3.049939 4.396873 4.271712 5.475131 4.370546 3.549853 4.286653 4.295313 3.087296 0.000000 4.346739 4.089324 4.447426 5.156427 5.454277 5.514839 5.986289 3.572948 7.123423 7.738574 7.773327 6.967349 4.433317 5.378254 4.804203 4.137936 2.881608 4.238207 4.482885 2.794772 2.337053 3.850101 2.179248 3.092763 3.099888 5.082521 5.011547 6.109034 5.187380 3.023792 3.590575 3.906294 2.400789 1.103311 0.000000 4.273223 4.220489 4.952611 4.954102 5.154424 4.912243 6.023494 3.731604 6.972955 7.424280 7.805210 6.679825 4.433956 5.493155 4.386003 4.350638 3.405347 4.576808 4.913528 3.988201 3.667654 4.994116 2.129420 2.416366 3.278947 4.895971 4.538404 5.978843 4.871982 4.449986 5.211208 5.120290 3.811889 1.099093 1.772017 0.000000 5.593779 5.171728 5.687322 5.872750 6.613256 5.978210 6.694064 5.038568 7.589392 8.236349 8.278135 7.177104 5.883262 6.898744 6.018239 5.651240 2.862938 4.242433 4.874752 3.158899 2.515840 3.970548 2.181318 2.799518 4.080591 4.734546 4.771367 5.811741 4.459795 4.091291 4.683904 4.926446 3.831508 1.109391 1.774520 1.777402 0.000000 6.068025 4.655686 4.626139 4.612873 7.027884 5.167299 4.371777 6.344471 4.825289 5.866483 4.954314 4.375852 7.743598 8.342841 8.154972 7.988736 2.065786 1.101201 1.765534 2.552189 3.479695 2.198640 3.329635 3.624187 4.006138 2.148499 3.079792 2.404693 2.561486 3.376279 4.123041 3.091943 4.107902 4.572190 4.887276 5.431887 4.804097 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4202,.2061,-.1339;-1.0669,-.343,-.5045;-.9529,-.3115,-1.5968;-.7977,-1.7193,.0349;-3.3928,-.4433,.1546;-.9641,-2.0489,1.1831;-.2758,-2.5213,-.8918;-2.4134,1.5367,-.199;.1155,-3.8226,-.4679;-.75,-4.3821,-.0873;.5276,-4.3205,-1.3514;.8781,-3.7597,.3205;-3.6427,2.2009,.0705;-4.4189,1.8859,-.6407;-3.983,1.9841,1.0926;-3.4421,3.2714,-.04;2.3665,.9264,.207;2.6382,-.4638,-.135;1.8654,-.8667,-.8213;2.5969,1.8729,-.8723;2.698,2.8804,-.442;3.5726,1.6336,-1.3238;1.3561,1.1998,1.1221;1.2298,.4418,1.8985;-.2916,.3225,-.0665;2.7686,-1.3983,1.0598;1.8042,-1.5881,1.5534;3.1592,-2.3683,.7196;3.4671,-.9895,1.8055;1.517,1.8824,-1.9559;1.7655,2.6154,-2.7375;1.4225,.8968,-2.4365;.5358,2.1509,-1.5355;1.0061,2.6078,1.4813;.6418,3.1971,.6227;.206,2.6046,2.2348;1.8602,3.1694,1.9125;3.5827,-.4749,-.7011; 0.4907673 0.4006182 0.2663814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9657,-1.4065,-.3711;-.5809,-.897,-.6774;-.5289,-.6209,-1.7397;.5181,-1.8531,-.3076;-2.2923,-2.5633,-.291;.6167,-2.4031,.7613;1.4233,-1.9653,-1.2782;-2.8133,-.3887,-.2302;2.5658,-2.7681,-1.0012;2.2683,-3.8035,-.7862;3.1886,-2.7333,-1.9007;3.1208,-2.3672,-.1418;-4.1791,-.7144,.0018;-4.5855,-1.302,-.8331;-4.2869,-1.2893,.9319;-4.7103,.2392,.0851;1.2206,2.1593,.4616;2.3115,1.3533,-.0716;1.9519,.6651,-.8635;.7267,3.1851,-.4429;.1696,3.9321,.1418;1.5999,3.7115,-.8595;.322,1.5639,1.3401;.7576,.7956,1.9828;-.4091,.0253,-.0819;3.0739,.5465,.9699;2.4836,-.2914,1.3691;3.9764,.1207,.5081;3.3864,1.1832,1.8113;-.1517,2.6644,-1.5819;-.4815,3.4964,-2.2214;.3949,1.9494,-2.2154;-1.0473,2.157,-1.192;-.8416,2.3289,1.8822;-1.5429,2.6644,1.0993;-1.4091,1.69,2.5734;-.5392,3.2347,2.447;3.0095,2.0472,-.5656; 0.000000 1.507043 0.000000 2.134184 1.098805 0.000000 2.524472 1.502943 2.159936 0.000000 1.204675 2.419679 2.996852 2.898803 0.000000 2.990704 2.402604 3.277711 1.206144 3.097618 0.000000 3.552563 2.349301 2.414819 1.331912 3.890752 2.236494 0.000000 1.331989 2.332798 2.747944 3.639909 2.236981 4.099469 4.640367 0.000000 4.773424 3.675277 3.838296 2.347596 4.913995 2.653074 1.423521 5.932173 0.000000 4.883133 4.071608 4.343070 2.663889 4.752091 2.661570 2.082111 6.147602 1.098602 0.000000 5.537813 4.367825 4.278744 3.231755 5.714942 3.716228 2.023269 6.656643 1.094636 1.798517 0.000000 5.181513 4.018843 4.350045 2.658131 5.418676 2.662208 2.081908 6.255866 1.098775 1.790235 1.797892 0.000000 2.348851 3.666271 4.045448 4.843162 2.657887 5.140811 5.881345 1.423099 7.121602 7.192547 7.872663 7.486026 0.000000 2.662206 4.027985 4.212080 5.160068 2.672705 5.551281 6.061643 2.082798 7.301922 7.296155 7.976516 7.810164 1.098871 0.000000 2.664455 4.059315 4.659062 4.994222 2.664018 5.031340 6.160185 2.081590 7.272056 7.227966 8.123543 7.562275 1.098769 1.790130 0.000000 3.232479 4.350150 4.642590 5.645171 3.720485 5.984583 6.658763 2.022888 7.947623 8.111910 8.670141 8.256525 1.094679 1.798268 1.797987 0.000000 4.853968 3.726048 3.954231 4.145445 5.933793 4.611935 4.481087 4.821125 5.313041 6.181438 5.778465 4.946155 6.133984 6.882354 6.515095 6.245297 0.000000 5.099106 3.714394 3.840312 3.681447 6.048378 4.204334 3.641128 5.415107 4.232567 5.206298 4.562349 3.808191 6.812354 7.429560 7.178362 7.111328 1.457377 0.000000 4.458896 2.981569 2.928440 2.950632 5.363163 3.719767 2.714838 4.921249 3.490362 4.480509 3.762206 3.329033 6.343537 6.826943 6.779786 6.742810 2.126793 1.109111 0.000000 5.323225 4.292750 4.212343 5.044308 6.494692 5.717462 5.263949 5.034734 6.255706 7.164840 6.573651 6.053959 6.282491 6.964527 6.858997 6.206235 1.453981 2.450477 2.833404 0.000000 5.772710 4.955276 4.975810 5.813151 6.959848 6.381112 6.194181 5.263666 7.207009 8.068851 7.596955 6.962175 6.365614 7.138459 6.910032 6.120035 2.085574 3.359089 3.854941 1.100133 0.000000 6.256701 5.101668 4.906771 5.695596 7.405784 6.401704 5.694937 6.056749 6.552691 7.545051 6.718838 6.307079 7.329859 7.962062 7.929167 7.264132 2.073259 2.586178 3.066644 1.101488 1.759849 0.000000 4.121311 3.307749 3.870706 3.798571 5.150627 4.019761 4.530230 4.013576 5.411257 6.092453 6.097958 5.048008 5.219337 6.084355 5.435953 5.352957 1.390554 2.448435 2.884411 2.443498 2.658494 3.329153 0.000000 4.219804 3.425370 4.185544 3.509855 5.074888 3.426851 4.324320 4.364806 4.987344 5.576873 5.783103 4.483511 5.529493 6.393555 5.558605 5.814542 2.094849 2.635544 3.089498 3.405076 3.684157 4.158246 1.092327 0.000000 2.134666 1.111198 1.783357 2.106956 3.207972 2.767732 2.958299 2.444083 4.183103 4.724911 4.884843 4.264754 3.842750 4.446099 4.218178 4.309697 2.739563 3.027440 2.568003 3.377027 3.955795 4.269524 2.218935 2.493509 0.000000 5.568657 4.260811 4.656662 3.731221 6.329017 3.844633 3.753288 6.080597 3.889694 4.759785 4.360069 3.118952 7.425102 8.082869 7.586312 7.840290 2.508832 1.522093 2.152751 3.803573 4.536825 3.941641 2.957118 2.540292 3.675465 0.000000 4.905930 3.734435 4.341443 3.018856 5.543169 2.883404 3.306700 5.533923 3.429170 4.126378 4.141438 2.645376 6.814650 7.472765 6.857557 7.326783 2.902522 2.193181 2.486398 4.295979 4.969760 4.665891 2.848682 2.130037 3.251670 1.099915 0.000000 6.197953 4.817723 5.089256 4.064650 6.865822 4.209693 3.749757 6.848735 3.551494 4.471328 3.816837 2.710069 8.213769 8.782296 8.393444 8.697799 3.428219 2.151115 2.505314 4.566772 5.399322 4.517961 4.016118 3.604285 4.426086 1.099599 1.771908 0.000000 6.333610 5.124474 5.585153 4.683599 7.120645 4.651357 4.828214 6.713784 4.918973 5.732783 5.399710 4.060887 8.006951 8.758951 8.109596 8.332283 2.732279 2.174760 3.079129 4.020299 4.548764 4.088667 3.123637 2.662716 4.396676 1.100490 1.784647 1.781946 0.000000 4.618334 3.699409 3.310687 4.741355 5.794602 5.635630 4.899697 4.269969 6.101951 6.951533 6.355645 6.172565 5.490342 5.995918 6.249058 5.425945 2.512753 3.172922 2.989695 1.529710 2.163707 2.164801 3.158043 4.126320 3.046479 4.626166 4.938584 5.280150 5.121122 0.000000 5.446594 4.657849 4.145704 5.768811 6.612547 6.701225 5.860713 4.949406 7.072358 7.931589 7.237470 7.189109 6.028750 6.464902 6.879536 5.814837 3.447171 4.124953 3.972545 2.172490 2.489715 2.496597 4.130882 5.148332 4.078146 5.614853 6.002527 6.222398 6.047636 1.099977 0.000000 4.498514 3.379314 2.772471 4.256095 5.593693 5.277735 4.154651 4.438560 5.333093 6.216828 5.461818 5.510354 5.738774 6.106296 6.504966 5.854933 2.809245 2.936779 2.429232 2.186026 3.088434 2.528871 3.577037 4.368993 2.983404 4.392160 4.715121 4.856851 5.074492 1.100608 1.777966 0.000000 3.770417 3.131927 2.878457 4.394728 4.964185 5.232453 4.806706 3.244163 6.111210 6.832684 6.508418 6.240545 4.413408 4.961054 5.184914 4.327419 2.806713 3.630807 3.365789 2.182924 2.532069 3.087826 2.939115 3.897560 2.486713 4.924582 5.002090 5.681073 5.442967 1.100668 1.781509 1.780524 0.000000 4.504975 4.126274 4.681662 4.912626 5.546329 5.076910 5.792969 3.966818 6.775256 7.375586 7.495272 6.469244 4.892493 5.879892 5.085760 4.750119 2.509909 3.835504 4.255694 2.932304 2.573282 3.922951 1.494440 2.217840 3.058011 4.397758 4.264517 5.475185 4.381037 3.548022 4.281637 4.296923 3.085951 0.000000 4.348908 4.094544 4.458880 5.160911 5.461071 5.518787 5.990394 3.564101 7.127770 7.740432 7.779586 6.971899 4.423770 5.359413 4.815501 4.116126 2.880751 4.236305 4.479211 2.792937 2.336001 3.848494 2.178781 3.092789 3.105688 5.081014 5.002172 6.105953 5.196021 3.020648 3.584172 3.905612 2.398659 1.103298 0.000000 4.309029 4.236204 4.971661 4.956561 5.203364 4.913260 6.018116 3.761985 6.960694 7.415407 7.792369 6.659765 4.479547 5.535776 4.455563 4.381110 3.405167 4.577294 4.915131 3.986771 3.664976 4.992525 2.129272 2.417284 3.289557 4.896476 4.530868 5.977575 4.882010 4.449318 5.207054 5.123862 3.811470 1.099098 1.772029 0.000000 5.614041 5.180178 5.691616 5.881476 6.647332 5.996841 6.690920 5.046579 7.587127 8.238475 8.271383 7.174888 5.901069 6.907429 6.066896 5.652401 2.862747 4.243738 4.875227 3.155347 2.510511 3.966897 2.181456 2.801169 4.088064 4.739474 4.767839 5.817820 4.474706 4.087446 4.676085 4.925695 3.829142 1.109409 1.774508 1.777324 0.000000 6.059572 4.644489 4.584445 4.635266 7.031411 5.224074 4.373027 6.320674 4.855208 5.901583 4.966568 4.436108 7.721624 8.304902 8.161597 7.955302 2.065884 1.101253 1.765589 2.553638 3.481142 2.200739 3.329789 3.623824 4.001093 2.148032 3.080349 2.408147 2.557050 3.377403 4.126548 3.093076 4.106304 4.571896 4.886445 5.431821 4.804113 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4144,.2362,-.1409;-1.0649,-.3356,-.4918;-.9371,-.3057,-1.5827;-.8277,-1.7182,.0476;-3.4073,-.3974,.1116;-1.0198,-2.0495,1.1914;-.3019,-2.5246,-.8728;-2.378,1.5671,-.1801;.0601,-3.8342,-.448;-.8203,-4.379,-.0805;.4749,-4.3367,-1.3276;.8134,-3.7872,.3505;-3.5997,2.2531,.0691;-4.3606,1.9731,-.6726;-3.9756,2.0204,1.075;-3.3717,3.3209,-.0097;2.3821,.901,.1956;2.6334,-.4845,-.1801;1.8459,-.8641,-.8627;2.6003,1.867,-.8689;2.7174,2.8649,-.421;3.5657,1.629,-1.343;1.3923,1.1656,1.1359;1.2753,.3944,1.9006;-.2834,.3151,-.0441;2.7719,-1.4461,.9916;1.8154,-1.6274,1.5035;3.1351,-2.4161,.6226;3.4946,-1.0671,1.73;1.5011,1.9064,-1.9321;1.7397,2.6558,-2.7011;1.3929,.9326,-2.4335;.529,2.1696,-1.488;1.0603,2.5696,1.5254;.6829,3.1755,.6841;.2756,2.5596,2.295;1.9268,3.1183,1.9483;3.5691,-.4933,-.7608; 0.4893176 0.4014265 0.2657616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9958,-1.4123,-.3433;-.6409,-.8968,-.756;-.6447,-.7055,-1.8379;.4995,-1.7921,-.3593;-2.289,-2.5675,-.1669;.6769,-2.2173,.7559;1.3435,-1.9985,-1.3675;-2.8591,-.4054,-.2295;2.5252,-2.7365,-1.074;2.2742,-3.7404,-.7053;3.0821,-2.8072,-2.0137;3.1263,-2.2139,-.317;-4.204,-.7416,.0918;-4.6318,-1.4047,-.6728;-4.2547,-1.2403,1.0696;-4.7555,.2036,.1225;1.2294,2.1336,.4797;2.3437,1.3356,-.0136;2.0104,.6108,-.7853;.7767,3.1796,-.4231;.1926,3.9136,.152;1.6673,3.7151,-.7876;.2897,1.5159,1.2976;.6856,.7051,1.9128;-.465,.068,-.2358;3.1134,.5911,1.0693;2.5434,-.2515,1.486;4.0387,.18,.6399;3.3887,1.2697,1.8907;-.0482,2.6833,-1.6117;-.3365,3.5262,-2.257;.5226,1.969,-2.2244;-.9681,2.1819,-1.2739;-.8906,2.2689,1.8184;-1.5556,2.6391,1.0194;-1.492,1.6086,2.4589;-.6076,3.1505,2.4297;3.0299,2.028,-.5252; 0.000000 1.507253 0.000000 2.135114 1.098644 0.000000 2.524039 1.503068 2.162414 0.000000 1.204869 2.419649 2.993851 2.900701 0.000000 2.999886 2.401259 3.280235 1.206645 3.125806 0.000000 3.541646 2.350560 2.417889 1.330901 3.867856 2.236253 0.000000 1.331189 2.332166 2.753174 3.635850 2.236935 4.093524 4.636174 0.000000 4.767259 3.675522 3.841484 2.346551 4.901855 2.652244 1.423802 5.927678 0.000000 4.876864 4.072589 4.360469 2.658053 4.742197 2.646899 2.083018 6.139940 1.098537 0.000000 5.524597 4.369430 4.282240 3.230727 5.684833 3.715359 2.023493 6.652028 1.094625 1.798787 0.000000 5.184484 4.014846 4.336940 2.660809 5.428910 2.674094 2.080422 6.253218 1.098797 1.790727 1.797961 0.000000 2.348472 3.665874 4.048860 4.840401 2.658611 5.142123 5.872282 1.423076 7.114826 7.182972 7.860493 7.487837 0.000000 2.656552 4.023976 4.212262 5.155423 2.663990 5.557294 6.044786 2.082734 7.290928 7.290384 7.954242 7.808296 1.098814 0.000000 2.669932 4.063323 4.665967 4.994839 2.674775 5.037205 6.152543 2.081515 7.266417 7.212990 8.111163 7.572957 1.098766 1.790253 0.000000 3.231704 4.348868 4.644085 5.641743 3.721060 5.981010 6.653294 2.022672 7.942539 8.102866 8.663486 8.255895 1.094707 1.798369 1.797940 0.000000 4.863392 3.769439 4.116320 4.080156 5.907472 4.394555 4.527587 4.864654 5.273595 6.082700 5.836197 4.809787 6.159435 6.942736 6.465802 6.298544 0.000000 5.146902 3.800341 4.052726 3.647296 6.059696 3.999184 3.734836 5.490550 4.211743 5.123294 4.659180 3.647381 6.870061 7.523387 7.165716 7.190173 1.456690 0.000000 4.509750 3.050109 3.144897 2.870184 5.382309 3.485907 2.755305 5.005317 3.398850 4.359827 3.786792 3.072975 6.420046 6.942198 6.791090 6.838681 2.128226 1.109901 0.000000 5.364524 4.328678 4.372129 4.979777 6.518704 5.525092 5.293881 5.109565 6.203283 7.085752 6.609573 5.884050 6.359815 7.094316 6.861351 6.305470 1.454039 2.454342 2.872680 0.000000 5.779251 4.965848 5.098682 5.736751 6.947354 6.179615 6.211736 5.302065 7.153142 7.978163 7.629436 6.809778 6.403474 7.227706 6.869041 6.184600 2.085853 3.361682 3.884807 1.100270 0.000000 6.317155 5.157438 5.098079 5.645935 7.450515 6.209474 5.752055 6.146398 6.514675 7.480600 6.785668 6.124033 7.423478 8.118194 7.942060 7.376462 2.073477 2.592097 3.123285 1.101372 1.759836 0.000000 4.060852 3.302273 3.954648 3.705726 5.046722 3.792187 4.534777 3.992262 5.357730 5.964782 6.119817 4.956351 5.171381 6.052569 5.319803 5.343886 1.390519 2.443553 2.849365 2.442515 2.659108 3.329089 0.000000 4.094298 3.383575 4.222233 3.381286 4.887117 3.143114 4.301417 4.288060 4.914229 5.398154 5.787664 4.410197 5.414506 6.277855 5.376098 5.750007 2.095236 2.618753 3.007276 3.404109 3.692994 4.161318 1.092092 0.000000 2.132133 1.110158 1.788057 2.098887 3.205890 2.740450 2.970114 2.440371 4.184388 4.714593 4.899985 4.255740 3.839586 4.440918 4.216316 4.307525 2.765841 3.089522 2.593153 3.355425 3.920677 4.260655 2.240002 2.519227 0.000000 5.666834 4.431771 4.925088 3.814858 6.379000 3.731259 3.971916 6.192769 4.001544 4.755494 4.588476 3.128928 7.501721 8.185761 7.592333 7.935152 2.505285 1.522941 2.157852 3.793164 4.517931 3.911388 2.980115 2.572714 3.844778 0.000000 5.029700 3.947503 4.628002 3.155322 5.607878 2.807374 3.554378 5.670383 3.567739 4.128660 4.366854 2.727925 6.907313 7.581147 6.882258 7.439108 2.903108 2.192610 2.487202 4.305663 4.965310 4.655252 2.870326 2.132783 3.481008 1.099362 0.000000 6.317966 5.000648 5.371955 4.172941 6.945470 4.130650 4.004900 6.976897 3.705928 4.504660 4.108536 2.734796 8.312088 8.911319 8.425075 8.809402 3.425524 2.152983 2.516043 4.557234 5.382381 4.489808 4.033886 3.624764 4.589422 1.099724 1.771382 0.000000 6.416887 5.285510 5.837139 4.773340 7.155050 4.560852 5.047719 6.807014 5.058144 5.751706 5.653298 4.132667 8.057889 8.834713 8.086771 8.401838 2.720203 2.173172 3.081334 3.977930 4.497551 4.014529 3.164825 2.761492 4.562602 1.100482 1.786777 1.781700 0.000000 4.709150 3.728412 3.448328 4.679486 5.889010 5.490688 4.890361 4.399009 6.023765 6.890506 6.332945 5.978023 5.648224 6.213126 6.346565 5.595990 2.511704 3.176739 3.035888 1.529508 2.163820 2.164901 3.152979 4.107817 2.984433 4.643395 4.992559 5.295200 5.106589 0.000000 5.550200 4.680725 4.263567 5.708273 6.731655 6.564522 5.842589 5.092300 6.986425 7.875725 7.201253 6.978812 6.220032 6.728573 7.009899 6.019111 3.446928 4.124971 4.021710 2.173115 2.496641 2.492000 4.131464 5.137220 4.007651 5.619719 6.047764 6.223474 6.014329 1.100008 0.000000 4.616689 3.423844 2.943605 4.198162 5.720015 5.141114 4.141125 4.588294 5.241678 6.162197 5.422859 5.283382 5.920508 6.352722 6.631163 6.040073 2.799812 2.933468 2.475799 2.185081 3.088261 2.534489 3.558666 4.329016 2.922946 4.411267 4.772975 4.875209 5.063327 1.100652 1.778775 0.000000 3.852290 3.139035 2.959590 4.333828 5.052441 5.116498 4.777754 3.370497 6.035943 6.775558 6.468504 6.082934 4.569773 5.162142 5.291992 4.495345 2.811842 3.643123 3.402725 2.182504 2.525732 3.087513 2.939082 3.882093 2.408126 4.967855 5.086137 5.721669 5.461483 1.100778 1.781226 1.780643 0.000000 4.409716 4.088045 4.719724 4.813154 5.411869 4.869541 5.775073 3.901347 6.714754 7.245450 7.498979 6.386835 4.798151 5.804970 4.918573 4.698834 2.510948 3.832543 4.236133 2.938291 2.579826 3.927625 1.493757 2.222389 3.040560 4.405548 4.272694 5.481825 4.395006 3.556268 4.300811 4.293153 3.094504 0.000000 4.297058 4.061043 4.492232 5.075421 5.390239 5.351521 5.967355 3.539446 7.066317 7.638077 7.769879 6.874502 4.393532 5.355246 4.726251 4.120133 2.881545 4.239270 4.481980 2.795100 2.330933 3.848490 2.178122 3.092238 3.061988 5.098754 5.037460 6.122723 5.203915 3.032667 3.606698 3.910272 2.411155 1.103493 0.000000 4.151139 4.163835 4.953306 4.844871 4.997029 4.716120 5.974262 3.626674 6.891944 7.266869 7.773411 6.606501 4.298982 5.361518 4.204650 4.252501 3.405699 4.571709 4.877237 3.990120 3.670602 4.995923 2.128731 2.420001 3.269510 4.916931 4.548738 5.994798 4.925286 4.450819 5.220436 5.110954 3.812789 1.099079 1.771554 0.000000 5.516838 5.150817 5.751687 5.782158 6.501195 5.767618 6.688575 4.978404 7.533075 8.100444 8.297727 7.089712 5.792006 6.824138 5.867729 5.586802 2.865492 4.239594 4.862158 3.171031 2.531920 3.980623 2.181410 2.814213 4.077633 4.716759 4.732211 5.797883 4.449546 4.106558 4.709520 4.932890 3.845077 1.109482 1.774551 1.777792 0.000000 6.093165 4.699253 4.764279 4.585176 7.038385 5.020065 4.445907 6.378779 4.822485 5.820466 5.059416 4.248161 7.770501 8.396877 8.141937 8.022519 2.064677 1.100959 1.765132 2.532533 3.473349 2.184449 3.330744 3.631769 4.017489 2.148036 3.078621 2.406306 2.557377 3.329392 4.071435 3.029439 4.070392 4.573965 4.877156 5.434014 4.819021 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.449,.0944,-.1302;-1.0922,-.3917,-.5713;-1.0565,-.4064,-1.6693;-.7015,-1.7215,.0102;-3.3681,-.5998,.2234;-.7388,-1.9893,1.1862;-.2291,-2.5504,-.9177;-2.5159,1.4211,-.2167;.2821,-3.7988,-.4624;-.4982,-4.3713,.0574;.6139,-4.337,-1.356;1.1289,-3.6413,.2199;-3.7628,2.0267,.1052;-4.5579,1.6531,-.5549;-4.0352,1.8193,1.1493;-3.6259,3.1029,-.0413;2.3128,1.0205,.2163;2.6782,-.3545,-.0964;1.9203,-.8347,-.7497;2.5226,1.9718,-.8632;2.5447,2.987,-.4395;3.5269,1.7911,-1.2775;1.2522,1.2367,1.0892;1.1193,.4589,1.8442;-.3317,.3326,-.2113;2.9151,-1.2361,1.1226;1.9829,-1.4816,1.6511;3.3693,-2.185,.802;3.6026,-.7489,1.8304;1.4835,1.9045,-1.9836;1.7191,2.6372,-2.7695;1.4601,.9069,-2.4481;.4748,2.1253,-1.6023;.8092,2.621,1.4339;.4491,3.1911,.5604;-.0216,2.5709,2.1517;1.6107,3.2293,1.9014;3.6049,-.3112,-.6892; 0.4967790 0.3962940 0.2669626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9797,-1.4156,-.3561;-.6082,-.8959,-.7036;-.5804,-.6509,-1.7743;.511,-1.8257,-.326;-2.2884,-2.5747,-.2423;.6431,-2.3307,.7616;1.3916,-1.9686,-1.3143;-2.8375,-.4061,-.2221;2.5521,-2.7439,-1.0336;2.275,-3.7716,-.7616;3.1486,-2.7438,-1.9514;3.1254,-2.2956,-.2103;-4.1945,-.743,.0435;-4.6079,-1.3579,-.768;-4.2778,-1.2941,.9903;-4.7367,.2056,.1111;1.2278,2.1511,.4683;2.3249,1.3425,-.0477;1.9738,.6459,-.8365;.7561,3.186,-.4379;.1918,3.9315,.142;1.6397,3.7112,-.8339;.3083,1.5517,1.322;.7243,.767,1.9579;-.4374,.0435,-.1359;3.0791,.5494,1.0102;2.4869,-.2857,1.4117;3.988,.1217,.5627;3.3809,1.1972,1.8471;-.1031,2.6786,-1.5972;-.4121,3.5164,-2.2395;.4498,1.9611,-2.2224;-1.0114,2.1781,-1.2283;-.8593,2.3187,1.8521;-1.542,2.6713,1.0603;-1.4459,1.6746,2.5222;-.561,3.2138,2.4357;3.0257,2.033,-.5424; 0.000000 1.507228 0.000000 2.134081 1.098740 0.000000 2.524368 1.503242 2.160720 0.000000 1.204863 2.419499 2.994200 2.899025 0.000000 2.994207 2.402307 3.278589 1.206368 3.108180 0.000000 3.548165 2.350089 2.415875 1.331396 3.880549 2.236233 0.000000 1.331506 2.332690 2.750280 3.638471 2.237110 4.097082 4.638922 0.000000 4.770835 3.675863 3.839522 2.347351 4.907699 2.652897 1.423669 5.930618 0.000000 4.880313 4.072579 4.349402 2.662299 4.746245 2.656946 2.082462 6.144537 1.098576 0.000000 5.532499 4.368705 4.279803 3.231385 5.701792 3.716007 2.023350 6.654995 1.094631 1.798654 0.000000 5.182447 4.017786 4.345554 2.658865 5.421113 2.666078 2.081347 6.255151 1.098828 1.790454 1.798039 0.000000 2.348885 3.666407 4.046545 4.842511 2.658906 5.141803 5.877885 1.423148 7.119012 7.188490 7.867864 7.487039 0.000000 2.660957 4.026809 4.211167 5.159191 2.671521 5.555060 6.055205 2.082864 7.297819 7.293874 7.967741 7.809932 1.098850 0.000000 2.666296 4.061292 4.661377 4.994825 2.667826 5.034113 6.157018 2.081614 7.269595 7.221296 8.118359 7.566582 1.098743 1.790153 0.000000 3.232246 4.349831 4.643628 5.644026 3.721381 5.983089 6.656902 2.022864 7.945852 8.108200 8.667774 8.256618 1.094687 1.798266 1.797928 0.000000 4.867093 3.745470 4.018705 4.118267 5.933070 4.529295 4.491874 4.852037 5.288770 6.139035 5.788384 4.882088 6.160904 6.920749 6.515634 6.283878 0.000000 5.121648 3.747498 3.923675 3.661355 6.055108 4.120179 3.665934 5.453257 4.209828 5.163932 4.582697 3.728687 6.845374 7.474929 7.185044 7.154233 1.457302 0.000000 4.484522 3.010311 3.014183 2.917134 5.375117 3.631111 2.720910 4.963180 3.444485 4.428411 3.756841 3.220357 6.383667 6.880383 6.795905 6.791365 2.127108 1.109308 0.000000 5.354077 4.312096 4.277184 5.018988 6.518654 5.646725 5.267092 5.085668 6.224519 7.128807 6.570986 5.976043 6.338547 7.037711 6.888540 6.273386 1.454160 2.451847 2.844928 0.000000 5.792604 4.965744 5.026605 5.785013 6.973425 6.308897 6.194486 5.303150 7.177347 8.030780 7.595077 6.892505 6.410864 7.200176 6.928439 6.178404 2.085518 3.359872 3.863666 1.100235 0.000000 6.293782 5.127887 4.984058 5.673558 7.435819 6.327939 5.705490 6.113195 6.522338 7.510036 6.722588 6.219113 7.392313 8.045643 7.962232 7.337564 2.073418 2.588058 3.083404 1.101458 1.759912 0.000000 4.105506 3.306618 3.902360 3.763504 5.120185 3.936845 4.529502 4.014094 5.388492 6.045354 6.101995 5.008561 5.212931 6.082971 5.407449 5.360011 1.390587 2.446759 2.872904 2.443179 2.658877 3.329290 0.000000 4.174884 3.409504 4.200288 3.461859 5.008401 3.321703 4.317053 4.337618 4.961564 5.513579 5.786783 4.454946 5.489914 6.354373 5.495938 5.792052 2.094840 2.629801 3.063472 3.404795 3.687136 4.159366 1.092277 0.000000 2.134433 1.110787 1.785212 2.104626 3.208104 2.758525 2.963509 2.443336 4.184826 4.722627 4.891281 4.262689 3.842650 4.444815 4.219741 4.309387 2.753208 3.053780 2.582236 3.375130 3.948394 4.272434 2.226280 2.501458 0.000000 5.596384 4.315407 4.752499 3.744641 6.335540 3.780375 3.819928 6.118679 3.911619 4.738858 4.429629 3.096080 7.450514 8.117310 7.584462 7.874871 2.507349 1.522226 2.154338 3.800657 4.530904 3.933126 2.963023 2.547763 3.733067 0.000000 4.934780 3.798263 4.437605 3.048887 5.547847 2.829182 3.385734 5.570759 3.467892 4.113284 4.217910 2.660464 6.835354 7.499159 6.852472 7.356180 2.900672 2.192595 2.487080 4.297647 4.966374 4.662178 2.851425 2.124550 3.324951 1.099736 0.000000 6.230645 4.874907 5.189313 4.083168 6.878362 4.152392 3.825486 6.890756 3.580723 4.454841 3.903444 2.680428 8.244424 8.823293 8.397139 8.736796 3.427367 2.151597 2.507921 4.564728 5.394763 4.511107 4.020219 3.607685 4.480954 1.099672 1.772021 0.000000 6.357381 5.176903 5.676428 4.700753 7.122738 4.595644 4.896379 6.746901 4.951513 5.719861 5.478561 4.061723 8.025179 8.785695 8.099180 8.360149 2.728966 2.174118 3.079825 4.008262 4.533702 4.066925 3.137270 2.693526 4.454557 1.100500 1.785448 1.781848 0.000000 4.671608 3.718925 3.368179 4.720329 5.848714 5.586852 4.889832 4.345426 6.063940 6.925173 6.332582 6.090053 5.580120 6.105250 6.317065 5.523009 2.513038 3.175011 3.003978 1.529592 2.163638 2.164743 3.156071 4.120339 3.031634 4.632301 4.954651 5.285863 5.118180 0.000000 5.507185 4.676075 4.196556 5.749036 6.679084 6.656410 5.847586 5.033726 7.030794 7.906889 7.207741 7.100000 6.136827 6.597688 6.965382 5.932027 3.447443 4.125540 3.987520 2.172442 2.491654 2.494632 4.130794 5.144763 4.060408 5.617091 6.015927 6.223934 6.038666 1.099991 0.000000 4.559319 3.404178 2.843335 4.235534 5.656087 5.230721 4.141750 4.517842 5.288683 6.191022 5.430768 5.415379 5.832245 6.221871 6.577847 5.951996 2.807271 2.937241 2.443958 2.185980 3.088543 2.531087 3.570758 4.356139 2.969467 4.399490 4.733330 4.864079 5.073005 1.100617 1.778205 0.000000 3.822718 3.144451 2.913319 4.377519 5.019153 5.198692 4.793468 3.320425 6.079759 6.813037 6.484931 6.177686 4.503564 5.064619 5.258150 4.422950 2.809463 3.636311 3.378294 2.182856 2.529750 3.087728 2.939112 3.893084 2.465701 4.939266 5.027804 5.694869 5.450969 1.100678 1.781182 1.780548 0.000000 4.480629 4.114399 4.695453 4.878337 5.511244 5.006306 5.785656 3.954744 6.752413 7.331205 7.493948 6.436078 4.875280 5.868072 5.047881 4.746622 2.509737 3.834193 4.248891 2.933585 2.574911 3.924056 1.494160 2.219581 3.050713 4.398918 4.263129 5.475955 4.386015 3.549439 4.286657 4.294486 3.087367 0.000000 4.347424 4.087557 4.471780 5.134180 5.456538 5.466582 5.981100 3.576731 7.104283 7.707096 7.771476 6.933193 4.441468 5.382998 4.818053 4.145665 2.879697 4.236270 4.478938 2.791241 2.331802 3.846078 2.178447 3.093217 3.091360 5.085269 5.009978 6.109800 5.198771 3.021992 3.588801 3.904789 2.400515 1.103345 0.000000 4.256585 4.208923 4.961576 4.918770 5.138930 4.848319 6.003628 3.714413 6.939130 7.368146 7.787533 6.642773 4.420778 5.478997 4.379423 4.335945 3.405011 4.575315 4.902392 3.986906 3.666140 4.993144 2.129002 2.419054 3.277683 4.901890 4.532505 5.981569 4.897143 4.447448 5.209058 5.117252 3.809003 1.099078 1.771905 0.000000 5.589122 5.171807 5.714999 5.845816 6.607762 5.915580 6.688293 5.034924 7.564543 8.189102 8.276587 7.137548 5.880613 6.895089 6.018750 5.647131 2.863519 4.242325 4.870993 3.161228 2.518508 3.972474 2.181446 2.804799 4.084101 4.730928 4.752395 5.810600 4.466729 4.093933 4.687371 4.928360 3.834181 1.109458 1.774452 1.777565 0.000000 6.081221 4.670107 4.660984 4.610910 7.039898 5.139936 4.390827 6.358366 4.825411 5.857032 4.981858 4.342433 7.757572 8.355918 8.170695 8.001301 2.065902 1.101180 1.765462 2.547790 3.479043 2.195985 3.330484 3.626414 4.014564 2.148098 3.079811 2.408442 2.556246 3.364330 4.110804 3.076151 4.097545 4.572546 4.882609 5.432794 4.809115 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.434,.1792,-.138;-1.0767,-.3522,-.5216;-.9836,-.3359,-1.6163;-.7763,-1.7169,.0324;-3.3978,-.4846,.1486;-.91,-2.0297,1.1898;-.2669,-2.5268,-.8935;-2.4429,1.5096,-.1919;.1558,-3.8147,-.4582;-.688,-4.3769,-.0352;.5428,-4.3251,-1.3458;.9455,-3.7252,.3007;-3.6794,2.1585,.0822;-4.4509,1.8426,-.6336;-4.0191,1.9285,1.1015;-3.4895,3.2319,-.0179;2.3598,.9466,.2077;2.6503,-.4385,-.14;1.8768,-.8528,-.8186;2.5827,1.9027,-.865;2.6669,2.909,-.4281;3.5644,1.6801,-1.3122;1.3391,1.2006,1.1173;1.211,.4312,1.8819;-.3051,.3296,-.1051;2.81,-1.3707,1.0527;1.8562,-1.5678,1.5634;3.2027,-2.3378,.7066;3.5184,-.9551,1.7852;1.5093,1.9036,-1.9548;1.753,2.6441,-2.7309;1.4306,.9195,-2.4412;.5221,2.157,-1.5391;.9692,2.6012,1.4833;.6058,3.192,.6252;.1618,2.5831,2.2288;1.812,3.1705,1.9264;3.5886,-.4333,-.7163; 0.4928242 0.3984389 0.2659788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9727,-1.4106,-.3756;-.5898,-.898,-.6871;-.5395,-.6353,-1.7529;.5125,-1.8468,-.3068;-2.296,-2.5686,-.297;.6149,-2.3811,.7698;1.4152,-1.971,-1.2779;-2.8219,-.3954,-.2294;2.5604,-2.7673,-.9928;2.2655,-3.7986,-.7556;3.1774,-2.749,-1.8967;3.1201,-2.3487,-.1449;-4.1867,-.7241,.0047;-4.5943,-1.308,-.8322;-4.2913,-1.3038,.9322;-4.7189,.2283,.0939;1.2244,2.1586,.4622;2.3154,1.3537,-.0726;1.9548,.6624,-.8614;.7324,3.1888,-.4384;.174,3.933,.1486;1.6065,3.7174,-.8505;.324,1.5595,1.3364;.7567,.7838,1.972;-.4204,.0306,-.1021;3.0836,.5527,.9689;2.4953,-.2824,1.3765;3.9832,.1236,.5043;3.4015,1.1945,1.8044;-.1433,2.6737,-1.5818;-.4706,3.5088,-2.2186;.4041,1.9607,-2.2169;-1.0404,2.1655,-1.1965;-.8395,2.3226,1.8809;-1.5387,2.6638,1.0986;-1.4094,1.6801,2.5667;-.5375,3.2246,2.452;3.0098,2.048,-.571; 0.000000 1.507356 0.000000 2.133543 1.098860 0.000000 2.524203 1.503314 2.159960 0.000000 1.204864 2.419533 2.990425 2.899879 0.000000 2.991569 2.402746 3.277821 1.206286 3.105897 0.000000 3.550496 2.349555 2.414612 1.331582 3.884898 2.236473 0.000000 1.331591 2.333315 2.754650 3.637478 2.236939 4.093014 4.640574 0.000000 4.771833 3.675760 3.838229 2.347619 4.910030 2.653464 1.423652 5.931067 0.000000 4.879500 4.070732 4.343812 2.661532 4.746679 2.657246 2.082272 6.143331 1.098565 0.000000 5.534294 4.368179 4.278211 3.231552 5.705252 3.716500 2.023235 6.656631 1.094625 1.798710 0.000000 5.183644 4.020187 4.348994 2.660349 5.422746 2.667210 2.081616 6.255406 1.098807 1.790412 1.797926 0.000000 2.348940 3.666902 4.049562 4.841518 2.658509 5.136711 5.880529 1.423171 7.119844 7.187577 7.870491 7.486708 0.000000 2.662987 4.027991 4.212042 5.161969 2.675336 5.554555 6.062305 2.082665 7.303703 7.298311 7.975440 7.814536 1.098867 0.000000 2.664148 4.060509 4.661829 4.990723 2.663025 5.025698 6.155795 2.081719 7.265879 7.215592 8.116197 7.561832 1.098730 1.790226 0.000000 3.232322 4.350603 4.650143 5.642224 3.720981 5.976183 6.659252 2.022877 7.946195 8.106754 8.670503 8.255171 1.094674 1.798197 1.798028 0.000000 4.864453 3.735679 3.977919 4.140227 5.942773 4.590757 4.485321 4.834681 5.307145 6.168890 5.784713 4.927259 6.148127 6.895656 6.529384 6.259770 0.000000 5.110861 3.726662 3.863902 3.680783 6.058044 4.189258 3.649221 5.429157 4.229525 5.197595 4.571916 3.789504 6.826422 7.443444 7.191696 7.125671 1.457417 0.000000 4.467550 2.990088 2.949630 2.946841 5.369164 3.703967 2.720224 4.933130 3.485189 4.473061 3.768819 3.307267 6.355372 6.839149 6.789519 6.755710 2.126985 1.109125 0.000000 5.336287 4.302582 4.239021 5.042108 6.506842 5.700631 5.272059 5.052058 6.254867 7.160633 6.584959 6.037469 6.301146 6.982086 6.877485 6.226097 1.454113 2.450987 2.838294 0.000000 5.782522 4.961954 4.999465 5.807632 6.969279 6.359900 6.199472 5.277660 7.203582 8.060414 7.606127 6.944483 6.381622 7.153094 6.926578 6.137440 2.085741 3.359703 3.858583 1.100162 0.000000 6.271552 5.113946 4.936136 5.696680 7.419543 6.387469 5.707620 6.075496 6.555935 7.545382 6.736144 6.291715 7.349773 7.981497 7.948248 7.285336 2.073346 2.587389 3.074758 1.101490 1.759813 0.000000 4.126414 3.311920 3.886678 3.786639 5.154962 3.991717 4.526562 4.021186 5.398816 6.070850 6.095729 5.028562 5.228229 6.092179 5.446383 5.361570 1.390674 2.448105 2.880080 2.443629 2.658364 3.329212 0.000000 4.216262 3.422354 4.191523 3.488968 5.070165 3.388499 4.310975 4.363894 4.965176 5.542087 5.771240 4.458611 5.530080 6.393196 5.560817 5.815384 2.094854 2.633330 3.078727 3.405106 3.685372 4.158644 1.092256 0.000000 2.135807 1.110565 1.784047 2.106457 3.211239 2.765576 2.959499 2.442325 4.184102 4.722751 4.887857 4.265950 3.842634 4.443666 4.223083 4.307481 2.748109 3.039058 2.572458 3.378757 3.955351 4.273224 2.227253 2.500956 0.000000 5.588243 4.282598 4.684643 3.741009 6.347065 3.839421 3.768368 6.099983 3.891480 4.751484 4.372805 3.107993 7.444248 8.102820 7.605099 7.858099 2.508458 1.521979 2.153189 3.802350 4.534933 3.937910 2.960456 2.544389 3.701017 0.000000 4.930137 3.762378 4.373521 3.035190 5.566366 2.882461 3.326268 5.555607 3.433969 4.118534 4.154929 2.640928 6.835660 7.496182 6.877459 7.345132 2.899987 2.192982 2.488650 4.295508 4.966540 4.663463 2.847641 2.124634 3.284173 1.099834 0.000000 6.212939 4.834795 5.111263 4.072529 6.878836 4.205871 3.762721 6.864175 3.552791 4.463306 3.829594 2.697841 8.228897 8.798190 8.407620 8.712371 3.428395 2.151157 2.503941 4.566387 5.398935 4.516545 4.017964 3.605546 4.446109 1.099642 1.771830 0.000000 6.357775 5.149438 5.615495 4.696031 7.144132 4.649759 4.844213 6.737591 4.922071 5.724926 5.412899 4.053734 8.031234 8.783325 8.135242 8.354667 2.733310 2.174435 3.079411 4.016468 4.545164 4.078680 3.134260 2.681695 4.426769 1.100495 1.784779 1.781985 0.000000 4.634990 3.709080 3.337052 4.742435 5.810920 5.626356 4.908641 4.292252 6.104180 6.955264 6.366439 6.159471 5.514612 6.018872 6.272697 5.451954 2.512743 3.172603 2.994402 1.529539 2.163562 2.164704 3.158421 4.124494 3.041741 4.627934 4.944989 5.280422 5.120601 0.000000 5.463822 4.666904 4.170785 5.770948 6.630206 6.693246 5.871073 4.972776 7.076607 7.938802 7.250580 7.176596 6.055559 6.490624 6.905539 5.844412 3.447111 4.124506 3.978250 2.172224 2.489815 2.495915 4.131454 5.147144 4.071824 5.615245 6.007911 6.221724 6.044342 1.099994 0.000000 4.517269 3.391308 2.800955 4.261152 5.611778 5.274113 4.166849 4.461971 5.338703 6.226546 5.474903 5.499156 5.763648 6.130755 6.528510 5.881038 2.808797 2.935871 2.434641 2.186039 3.088463 2.529506 3.576748 4.365359 2.979540 4.394447 4.724135 4.856880 5.073682 1.100624 1.778113 0.000000 3.785726 3.138149 2.899175 4.393404 4.979732 5.222843 4.811189 3.266115 6.110609 6.833316 6.514000 6.228479 4.437560 4.982768 5.209232 4.353065 2.807278 3.630934 3.367950 2.182801 2.531460 3.087744 2.940143 3.895970 2.477893 4.929275 5.011440 5.683197 5.447880 1.100668 1.781485 1.780406 0.000000 4.507014 4.126670 4.695079 4.898806 5.548780 5.047220 5.787645 3.971290 6.761935 7.352650 7.491775 6.450053 4.899665 5.885681 5.095744 4.757061 2.509845 3.835100 4.252626 2.932619 2.573177 3.922833 1.494141 2.219047 3.059569 4.399430 4.261629 5.476203 4.389141 3.549401 4.283563 4.297609 3.087986 0.000000 4.354555 4.095755 4.473597 5.150525 5.467993 5.495114 5.987824 3.573343 7.118414 7.724758 7.778855 6.955215 4.436935 5.370270 4.831837 4.129744 2.880069 4.235745 4.477891 2.792067 2.333777 3.847206 2.178389 3.092910 3.102476 5.083195 5.003036 6.107083 5.202162 3.021832 3.585851 3.906533 2.400824 1.103319 0.000000 4.304346 4.231521 4.977655 4.938670 5.199874 4.880553 6.007514 3.757839 6.943213 7.386420 7.783179 6.640820 4.478598 5.534027 4.458845 4.379001 3.405167 4.576736 4.909799 3.986778 3.664696 4.992353 2.129062 2.418520 3.289587 4.900129 4.529340 5.979662 4.895083 4.449796 5.208156 5.123560 3.812351 1.099101 1.771967 0.000000 5.616094 5.181949 5.707880 5.867972 6.649120 5.965035 6.687278 5.051026 7.574019 8.214089 8.270162 7.154278 5.907479 6.912900 6.075188 5.658848 2.863574 4.244142 4.873947 3.157252 2.512638 3.968097 2.181593 2.804124 4.091255 4.738290 4.759632 5.817788 4.478493 4.090254 4.679663 4.927706 3.832245 1.109463 1.774417 1.777337 0.000000 6.068422 4.652948 4.603749 4.634151 7.038475 5.210578 4.381187 6.332159 4.854491 5.896626 4.979572 4.418610 7.733425 8.315843 8.173197 7.967852 2.065785 1.101238 1.765545 2.550675 3.480463 2.198722 3.330260 3.625112 4.007012 2.147685 3.080311 2.409734 2.554311 3.369829 4.118511 3.083206 4.099967 4.572149 4.884225 5.432357 4.806940 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4232,.2243,-.1443;-1.0709,-.3378,-.5014;-.9537,-.3157,-1.5938;-.8185,-1.7148,.0463;-3.4114,-.4176,.1068;-.9952,-2.0376,1.1951;-.2987,-2.5254,-.8734;-2.3959,1.5553,-.1769;.0768,-3.8293,-.4425;-.7942,-4.3744,-.054;.4785,-4.3381,-1.3245;.8441,-3.7705,.3418;-3.6219,2.2324,.0755;-4.3802,1.9524,-.6689;-3.9974,1.9912,1.0795;-3.4002,3.3019,.0033;2.3808,.9088,.1967;2.6395,-.4746,-.1819;1.8514,-.859,-.861;2.5987,1.8791,-.8642;2.7083,2.8764,-.4128;3.5677,1.6479,-1.3343;1.3858,1.1657,1.1336;1.2652,.3888,1.8918;-.291,.3215,-.0648;2.7912,-1.4358,.9884;1.8397,-1.6204,1.5083;3.1545,-2.4047,.6163;3.519,-1.0543,1.7204;1.5045,1.9156,-1.9322;1.7433,2.6678,-2.6985;1.4028,.9424,-2.4361;.5291,2.1735,-1.4922;1.0459,2.5666,1.5267;.6708,3.1741,.6856;.2569,2.5504,2.2917;1.9076,3.1176,1.9566;3.5724,-.4764,-.7671; 0.4906071 0.3997374 0.2653989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9835,-1.4278,-.3442;-.6212,-.894,-.707;-.6064,-.6535,-1.779;.5088,-1.8143,-.3378;-2.2762,-2.5898,-.2193;.6557,-2.313,.7508;1.3785,-1.9572,-1.3356;-2.8531,-.4289,-.2079;2.5434,-2.7304,-1.0667;2.2702,-3.7576,-.7892;3.1287,-2.7319,-1.9917;3.1261,-2.2798,-.2515;-4.2024,-.7828,.0748;-4.6158,-1.4088,-.7281;-4.2674,-1.3289,1.026;-4.757,.1585,.1424;1.2323,2.1543,.4718;2.3302,1.3376,-.0292;1.9853,.6451,-.8242;.7818,3.1927,-.4409;.2174,3.9447,.1305;1.6753,3.7088,-.8264;.2976,1.5632,1.3147;.6993,.7747,1.9549;-.4542,.0491,-.1451;3.0636,.5374,1.0381;2.4624,-.2987,1.4241;3.9794,.1097,.6046;3.3522,1.1806,1.8832;-.0674,2.6911,-1.6099;-.3558,3.5296,-2.2608;.4842,1.9623,-2.223;-.9877,2.2054,-1.2514;-.869,2.3405,1.8319;-1.5388,2.7005,1.0325;-1.4697,1.7015,2.4945;-.5693,3.2323,2.4199;3.043,2.0237,-.5127; 0.000000 1.507488 0.000000 2.134214 1.098832 0.000000 2.522112 1.503325 2.160635 0.000000 1.204779 2.419203 2.995068 2.893363 0.000000 2.991357 2.401892 3.278287 1.206385 3.100596 0.000000 3.544941 2.350393 2.415832 1.331369 3.873417 2.236576 0.000000 1.331388 2.333862 2.750765 3.638469 2.236644 4.096424 4.638341 0.000000 4.765689 3.676437 3.839541 2.347401 4.895527 2.653522 1.423732 5.929308 0.000000 4.870299 4.070215 4.346254 2.661340 4.728398 2.658011 2.082078 6.137268 1.098555 0.000000 5.527181 4.369193 4.279696 3.231331 5.689848 3.716562 2.023290 6.653400 1.094620 1.798690 0.000000 5.181026 4.021215 4.348576 2.659812 5.411277 2.666208 2.081689 6.259308 1.098747 1.790409 1.798020 0.000000 2.348357 3.667194 4.047770 4.840347 2.657435 5.138009 5.874927 1.423246 7.113458 7.175609 7.862168 7.486918 0.000000 2.660173 4.027704 4.213125 5.155394 2.669724 5.549178 6.049950 2.082772 7.288019 7.275780 7.957665 7.805320 1.098855 0.000000 2.665229 4.060462 4.661300 4.990746 2.665663 5.028033 6.152133 2.081544 7.261600 7.206485 8.110335 7.563094 1.098766 1.790167 0.000000 3.231952 4.351381 4.645333 5.643693 3.720044 5.981318 6.656265 2.023038 7.943799 8.098469 8.665650 8.261031 1.094662 1.798380 1.798029 0.000000 4.882527 3.757282 4.041115 4.114407 5.940853 4.512983 4.493558 4.881135 5.286402 6.133308 5.791343 4.875545 6.190291 6.952402 6.533511 6.321713 0.000000 5.133718 3.761674 3.955998 3.653356 6.056357 4.091356 3.669847 5.478968 4.203620 5.151897 4.587989 3.710606 6.868851 7.501876 7.193893 7.186701 1.457161 0.000000 4.503191 3.029224 3.051983 2.909474 5.384279 3.605385 2.720527 4.994317 3.429876 4.412008 3.751556 3.191337 6.413562 6.913888 6.812933 6.828607 2.127050 1.109351 0.000000 5.385735 4.329077 4.302461 5.015508 6.545114 5.634646 5.260998 5.136465 6.211136 7.116424 6.558491 5.956552 6.396320 7.098677 6.934830 6.342389 1.454057 2.451229 2.843558 0.000000 5.825214 4.981726 5.046570 5.785297 7.002849 6.303609 6.191076 5.354489 7.169388 8.024001 7.586546 6.881209 6.471957 7.263384 6.980405 6.251417 2.086162 3.359521 3.863194 1.100209 0.000000 6.324918 5.145316 5.014301 5.666040 7.460267 6.307893 5.696554 6.165197 6.501900 7.490157 6.704680 6.188641 7.452084 8.110349 8.007862 7.410687 2.073179 2.585955 3.079385 1.101473 1.759754 0.000000 4.111196 3.312012 3.911824 3.765972 5.121053 3.933309 4.537124 4.026650 5.399038 6.052104 6.115155 5.022151 5.224067 6.094892 5.411747 5.375612 1.390560 2.447122 2.875120 2.443810 2.660928 3.329609 0.000000 4.163507 3.407922 4.205579 3.463429 4.990071 3.314438 4.330318 4.329680 4.981604 5.526214 5.811502 4.481889 5.476045 6.341671 5.473249 5.782465 2.094509 2.629284 3.064960 3.404925 3.689122 4.158988 1.092178 0.000000 2.135386 1.110414 1.785057 2.106291 3.207661 2.759343 2.966654 2.446908 4.190481 4.725200 4.896983 4.272410 3.845694 4.447985 4.220349 4.313864 2.767069 3.070236 2.601384 3.390824 3.962648 4.288629 2.233589 2.503434 0.000000 5.589913 4.321161 4.777440 3.735085 6.314629 3.742408 3.833677 6.123263 3.921693 4.734526 4.457857 3.098999 7.447533 8.116729 7.564897 7.880933 2.507756 1.522307 2.154746 3.800657 4.531508 3.932157 2.963036 2.546902 3.743471 0.000000 4.916097 3.795291 4.450094 3.036056 5.513977 2.788326 3.397211 5.561903 3.481936 4.110888 4.246420 2.678220 6.817155 7.480968 6.819810 7.346553 2.904680 2.192483 2.484624 4.300306 4.971904 4.663101 2.857398 2.131258 3.330114 1.099810 0.000000 6.230690 4.888114 5.224403 4.078650 6.862890 4.115607 3.847243 6.901744 3.594726 4.452024 3.942037 2.677885 8.247367 8.829515 8.381985 8.748836 3.427040 2.151609 2.510990 4.563210 5.393033 4.506718 4.021502 3.608929 4.496963 1.099767 1.771933 0.000000 6.343131 5.176958 5.696176 4.689025 7.093321 4.556153 4.909333 6.743069 4.965093 5.718225 5.511124 4.072155 8.012268 8.775700 8.067877 8.356725 2.726569 2.174042 3.079873 4.007129 4.532046 4.067686 3.130483 2.684685 4.459023 1.100502 1.786301 1.781824 0.000000 4.715826 3.738332 3.391965 4.716852 5.890723 5.580041 4.875710 4.411361 6.041848 6.908220 6.306314 6.062511 5.657205 6.186671 6.383452 5.610456 2.512101 3.174749 3.002824 1.529475 2.163615 2.164834 3.155758 4.119220 3.045538 4.631824 4.954160 5.286267 5.116344 0.000000 5.558701 4.696111 4.218185 5.744786 6.730770 6.650497 5.828251 5.110880 7.001309 7.884433 7.170753 7.064726 6.232852 6.699659 7.050508 6.042455 3.446824 4.123038 3.983046 2.172496 2.493806 2.492954 4.132618 5.145391 4.074292 5.615039 6.014689 6.220969 6.036550 1.099989 0.000000 4.594796 3.417393 2.868552 4.221000 5.688228 5.210644 4.116953 4.573386 5.253395 6.161344 5.392746 5.372327 5.897372 6.293566 6.630658 6.026539 2.803250 2.934380 2.438165 2.185961 3.088653 2.533675 3.565044 4.348692 2.976270 4.395288 4.725068 4.862520 5.069244 1.100635 1.778617 0.000000 3.874929 3.168172 2.932086 4.385442 5.071461 5.208238 4.788883 3.392378 6.071651 6.810642 6.470677 6.167722 4.584999 5.147783 5.332402 4.510034 2.810764 3.640794 3.384630 2.182415 2.527203 3.087454 2.941020 3.895291 2.481580 4.943443 5.033085 5.701700 5.450762 1.100614 1.780960 1.780342 0.000000 4.491975 4.119390 4.698066 4.885449 5.522272 5.014782 5.792595 3.970771 6.764616 7.342387 7.505348 6.453548 4.894250 5.886387 5.065871 4.767872 2.510000 3.834610 4.251624 2.935522 2.578512 3.925877 1.494191 2.219532 3.054716 4.398477 4.269595 5.476264 4.377920 3.551257 4.292817 4.291433 3.088563 0.000000 4.374453 4.097339 4.474717 5.143266 5.486148 5.479973 5.984349 3.613692 7.110940 7.715791 7.774440 6.943598 4.488279 5.427118 4.866311 4.196516 2.879574 4.237213 4.482338 2.792602 2.333666 3.847447 2.178460 3.093354 3.097278 5.085437 5.015787 6.111161 5.191912 3.024423 3.596263 3.903278 2.401013 1.103382 0.000000 4.256188 4.207872 4.955238 4.929183 5.141091 4.865592 6.013976 3.708831 6.959090 7.387214 7.805521 6.671786 4.415229 5.473330 4.378033 4.326665 3.405447 4.576071 4.905779 3.988656 3.669666 4.994830 2.129384 2.419673 3.275584 4.901752 4.539580 5.983155 4.888300 4.448730 5.214949 5.112725 3.810210 1.099103 1.772028 0.000000 5.599785 5.177546 5.721207 5.851088 6.616377 5.919208 6.695428 5.052311 7.576244 8.198764 8.289106 7.153743 5.900852 6.915532 6.035221 5.672120 2.864117 4.242069 4.872801 3.164070 2.523476 3.975403 2.181514 2.804565 4.089722 4.729699 4.759288 5.808324 4.458209 4.096819 4.695051 4.927407 3.835119 1.109492 1.774234 1.777525 0.000000 6.099754 4.687946 4.699872 4.602449 7.047257 5.109031 4.392573 6.393104 4.812247 5.839238 4.980985 4.312221 7.792059 8.395552 8.188345 8.046627 2.065100 1.101130 1.765326 2.546497 3.476753 2.192875 3.329918 3.625094 4.032867 2.148096 3.079204 2.405939 2.558633 3.365088 4.107954 3.078360 4.101848 4.571733 4.882460 5.432366 4.807199 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4412,.1974,-.1377;-1.0866,-.3357,-.5291;-1.001,-.3222,-1.6245;-.7887,-1.7008,.0256;-3.4018,-.4659,.1605;-.9156,-2.0097,1.1848;-.292,-2.516,-.9026;-2.4522,1.5275,-.1965;.1194,-3.8082,-.4691;-.7282,-4.3606,-.0412;.4955,-4.323,-1.3589;.9144,-3.7274,.2851;-3.6872,2.1752,.0876;-4.4649,1.8554,-.6198;-4.0165,1.9475,1.1109;-3.5002,3.2486,-.0177;2.3739,.924,.2159;2.6488,-.4704,-.1055;1.8812,-.8831,-.7919;2.6294,1.8592,-.8678;2.725,2.8709,-.4463;3.6135,1.6123,-1.2967;1.3445,1.2084,1.1064;1.1921,.4521,1.8795;-.3111,.3455,-.1197;2.7737,-1.3871,1.1034;1.8069,-1.5686,1.5951;3.1647,-2.3626,.7793;3.4704,-.9676,1.8449;1.572,1.8604,-1.9729;1.8422,2.5794,-2.7603;1.4783,.8681,-2.4398;.585,2.1434,-1.5766;.9932,2.6201,1.4475;.6539,3.2052,.5758;.1742,2.6265,2.1805;1.8389,3.181,1.8961;3.5969,-.4876,-.6651; 0.4943145 0.3955330 0.2654504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9785,-1.4184,-.3543;-.6077,-.8953,-.6995;-.58,-.6454,-1.7691;.5116,-1.8269,-.3267;-2.2846,-2.5783,-.2423;.6426,-2.3389,.7576;1.393,-1.9632,-1.3153;-2.8389,-.4112,-.2188;2.5517,-2.7433,-1.0399;2.2718,-3.7728,-.7777;3.1493,-2.7363,-1.957;3.1249,-2.3039,-.2119;-4.1947,-.7525,.0469;-4.6069,-1.367,-.7655;-4.2759,-1.3058,.9927;-4.7396,.1944,.1168;1.2281,2.1539,.4682;2.3243,1.3427,-.0455;1.9739,.6493,-.8372;.7601,3.1884,-.4402;.1971,3.9366,.1374;1.6455,3.7104,-.8362;.3069,1.5584,1.323;.7213,.7756,1.962;-.438,.042,-.1282;3.0724,.5441,1.0128;2.4772,-.2921,1.4078;3.9828,.117,.5678;3.371,1.1879,1.8539;-.0991,2.6806,-1.5992;-.4044,3.5176,-2.2444;.4522,1.9593,-2.2215;-1.0096,2.1843,-1.2302;-.8595,2.329,1.8506;-1.5412,2.681,1.0576;-1.4477,1.6879,2.5222;-.5598,3.225,2.4321;3.0291,2.0321,-.5358; 0.000000 1.507273 0.000000 2.134245 1.098791 0.000000 2.523493 1.503189 2.160551 0.000000 1.204787 2.419408 2.995478 2.896643 0.000000 2.992270 2.402174 3.278306 1.206323 3.102545 0.000000 3.547906 2.350040 2.415689 1.331504 3.880092 2.236427 0.000000 1.331574 2.333141 2.749691 3.638858 2.236922 4.097549 4.638993 0.000000 4.769456 3.675956 3.839330 2.347434 4.904419 2.653191 1.423662 5.930503 0.000000 4.877180 4.071519 4.346965 2.662341 4.740717 2.658459 2.082238 6.142560 1.098573 0.000000 5.531688 4.368705 4.279597 3.231455 5.700249 3.716286 2.023310 6.654735 1.094629 1.798635 0.000000 5.181635 4.019267 4.347678 2.659025 5.416624 2.665224 2.081601 6.256949 1.098786 1.790393 1.798003 0.000000 2.348672 3.666661 4.046690 4.841841 2.658133 5.140190 5.877504 1.423176 7.117495 7.184565 7.866774 7.486770 0.000000 2.660845 4.027427 4.212296 5.157757 2.670888 5.551683 6.054486 2.082824 7.294805 7.287223 7.965725 7.808016 1.098856 0.000000 2.665534 4.060474 4.660805 4.993200 2.666358 5.031261 6.155960 2.081566 7.267272 7.217465 8.116655 7.564339 1.098759 1.790147 0.000000 3.232191 4.350484 4.643759 5.644248 3.720691 5.983011 6.657039 2.022944 7.945520 8.105447 8.667462 8.258398 1.094676 1.798322 1.797981 0.000000 4.870294 3.745797 4.013832 4.122098 5.936078 4.539997 4.489831 4.857124 5.292333 6.145438 5.786740 4.892073 6.166937 6.925666 6.522065 6.290994 0.000000 5.121813 3.746048 3.918999 3.662128 6.054323 4.126406 3.661783 5.455686 4.211409 5.167835 4.579574 3.737144 6.848065 7.476743 7.187077 7.158500 1.457263 0.000000 4.486613 3.011506 3.011144 2.920658 5.376416 3.639392 2.718633 4.966852 3.447398 4.432447 3.754660 3.230662 6.387360 6.883060 6.799264 6.796205 2.127027 1.109283 0.000000 5.360017 4.314450 4.273160 5.022687 6.524087 5.656795 5.263577 5.094969 6.225290 7.131358 6.565859 5.984105 6.349644 7.047091 6.900101 6.286611 1.454080 2.451335 2.842164 0.000000 5.800950 4.969429 5.023295 5.790678 6.981866 6.321784 6.192609 5.314823 7.179922 8.035900 7.591402 6.902031 6.425227 7.212563 6.944136 6.194822 2.085771 3.359589 3.861785 1.100202 0.000000 6.298411 5.129112 4.979558 5.675089 7.439466 6.335627 5.699375 6.121944 6.520190 7.509530 6.713951 6.224964 7.403046 8.054589 7.973018 7.351211 2.073302 2.586919 3.078679 1.101471 1.759834 0.000000 4.110699 3.308715 3.899300 3.771444 5.126246 3.952411 4.532360 4.019005 5.396967 6.057639 6.105893 5.021438 5.218551 6.088081 5.414271 5.364972 1.390562 2.447248 2.876074 2.443498 2.659536 3.329379 0.000000 4.179492 3.412028 4.199327 3.472087 5.014319 3.340195 4.323584 4.340464 4.974393 5.531486 5.795431 4.470644 5.492763 6.357653 5.499415 5.793518 2.094721 2.630795 3.069311 3.404924 3.687255 4.158999 1.092251 0.000000 2.134772 1.110747 1.784752 2.105688 3.207680 2.760660 2.963592 2.444994 4.186564 4.724105 4.892032 4.266704 3.843860 4.446477 4.219299 4.311339 2.755218 3.054277 2.586193 3.381136 3.954916 4.277704 2.227151 2.500251 0.000000 5.588528 4.306595 4.742791 3.738141 6.326304 3.779003 3.811437 6.113284 3.910510 4.741539 4.425684 3.100637 7.444789 8.110808 7.577520 7.870990 2.507839 1.522241 2.154152 3.801269 4.532359 3.934480 2.961895 2.545963 3.725112 0.000000 4.922066 3.784328 4.423161 3.037725 5.533934 2.824507 3.373917 5.560642 3.464842 4.114988 4.212754 2.662740 6.824868 7.487495 6.841316 7.347533 2.902777 2.192711 2.485913 4.298530 4.969402 4.663440 2.853438 2.128459 3.311994 1.099805 0.000000 6.224556 4.868651 5.182876 4.077819 6.870373 4.150293 3.818460 6.887183 3.579763 4.457415 3.900119 2.684195 8.240135 8.818315 8.391100 8.734450 3.427419 2.151509 2.508648 4.564527 5.394987 4.510725 4.019976 3.607594 4.475873 1.099694 1.771955 0.000000 6.347137 5.166205 5.665518 4.692598 7.110866 4.591781 4.887321 6.739131 4.949749 5.722024 5.474606 4.064579 8.016903 8.776963 8.089156 8.353868 2.728635 2.174217 3.079675 4.010177 4.536015 4.071530 3.131771 2.683731 4.444113 1.100497 1.785606 1.781869 0.000000 4.677993 3.722236 3.364850 4.723281 5.854325 5.594660 4.885883 4.355574 6.062843 6.923986 6.326342 6.096248 5.591929 6.115354 6.328846 5.537188 2.512629 3.174459 3.000697 1.529583 2.163649 2.164796 3.156474 4.121262 3.039832 4.630936 4.951452 5.284898 5.118037 0.000000 5.514909 4.679896 4.193686 5.751481 6.686022 6.663833 5.842325 5.046301 7.027630 7.903283 7.198745 7.104686 6.152246 6.611114 6.980819 5.950919 3.447163 4.124462 3.982882 2.172489 2.492088 2.494405 4.131608 5.145847 4.069229 5.615917 6.012990 6.222517 6.039639 1.099985 0.000000 4.561107 3.404213 2.838068 4.234254 5.656595 5.233184 4.134304 4.523423 5.283803 6.184827 5.421530 5.418206 5.838961 6.227221 6.583801 5.961369 2.806145 2.936008 2.438834 2.185990 3.088569 2.531629 3.570013 4.356093 2.974916 4.396449 4.726684 4.862056 5.071845 1.100622 1.778315 0.000000 3.832148 3.150696 2.912380 4.384005 5.028265 5.209635 4.793890 3.332541 6.082739 6.816024 6.483541 6.186664 4.516717 5.076200 5.271658 4.437066 2.809393 3.636844 3.378110 2.182706 2.529256 3.087647 2.939978 3.894979 2.475937 4.937960 5.024881 5.694767 5.449238 1.100647 1.781157 1.780456 0.000000 4.489629 4.118549 4.693354 4.887956 5.521992 5.023970 5.789670 3.963448 6.761640 7.344680 7.498370 6.449324 4.885924 5.877638 5.061495 4.755811 2.509919 3.834662 4.251361 2.934161 2.575980 3.924574 1.494234 2.219156 3.053458 4.398579 4.266188 5.476003 4.381739 3.550096 4.288217 4.294089 3.087850 0.000000 4.357738 4.092523 4.469823 5.143089 5.468292 5.482547 5.984099 3.588157 7.111576 7.717388 7.774044 6.945065 4.455478 5.395180 4.834941 4.159110 2.879969 4.236757 4.480430 2.792301 2.333453 3.847257 2.178548 3.093161 3.096361 5.084620 5.010983 6.109723 5.195519 3.023014 3.591054 3.904765 2.400750 1.103349 0.000000 4.266711 4.213957 4.961072 4.930371 5.151956 4.868037 6.010547 3.722143 6.951178 7.385251 7.795411 6.657218 4.430378 5.488264 4.393118 4.341999 3.405228 4.576009 4.906263 3.987645 3.667286 4.993708 2.129197 2.418833 3.279157 4.900750 4.535115 5.981430 4.890452 4.448609 5.211184 5.117188 3.810341 1.099092 1.771972 0.000000 5.598084 5.175550 5.712356 5.854987 6.618612 5.933545 6.691381 5.044202 7.573449 8.203007 8.280007 7.151011 5.892601 6.905818 6.034025 5.658340 2.863650 4.242558 4.872609 3.161204 2.518837 3.972466 2.181477 2.803916 4.086752 4.732226 4.758460 5.811202 4.464879 4.093934 4.688208 4.927677 3.833802 1.109461 1.774381 1.777492 0.000000 6.084040 4.671534 4.660079 4.612363 7.041177 5.145362 4.387172 6.364271 4.825676 5.859093 4.977167 4.349181 7.763884 8.361531 8.175623 8.009810 2.065596 1.101175 1.765440 2.548415 3.478587 2.195729 3.330151 3.625460 4.018382 2.148081 3.079693 2.407310 2.557424 3.367097 4.112759 3.080174 4.100791 4.572161 4.883450 5.432465 4.807432 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.433,.1963,-.1384;-1.0778,-.343,-.5184;-.9804,-.3245,-1.6127;-.7903,-1.7116,.0328;-3.4011,-.462,.1464;-.9333,-2.0272,1.1883;-.2817,-2.5221,-.8931;-2.4345,1.5268,-.1919;.1253,-3.816,-.4607;-.7274,-4.372,-.0475;.5145,-4.3258,-1.3477;.9095,-3.7381,.305;-3.6681,2.1819,.0813;-4.4402,1.8708,-.636;-4.0104,1.9524,1.0999;-3.4724,3.2545,-.0172;2.3691,.9301,.2086;2.6467,-.4586,-.1348;1.8728,-.8659,-.8173;2.6031,1.8804,-.8669;2.6975,2.8873,-.4335;3.5828,1.6459,-1.3124;1.351,1.1975,1.1172;1.2162,.4326,1.8852;-.303,.3328,-.098;2.7896,-1.391,1.06;1.8302,-1.5798,1.5636;3.1767,-2.3617,.7176;3.496,-.9807,1.7974;1.5307,1.8886,-1.9575;1.783,2.6229,-2.7366;1.4411,.9032,-2.4395;.5462,2.1547,-1.5435;.9949,2.603,1.4785;.6374,3.1945,.6184;.1875,2.5954,2.2242;1.8434,3.1653,1.9197;3.5884,-.4643,-.7056; 0.4926746 0.3979246 0.2657367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9831,-1.4186,-.3569;-.6136,-.8974,-.7106;-.5886,-.6593,-1.7829;.5079,-1.8232,-.3294;-2.2889,-2.5778,-.2374;.6434,-2.3201,.7615;1.3858,-1.9721,-1.3191;-2.8428,-.4106,-.2239;2.5474,-2.7453,-1.0366;2.271,-3.7699,-.7527;3.139,-2.7548,-1.9575;3.1253,-2.2888,-.2211;-4.1981,-.7499,.0475;-4.6126,-1.3688,-.7603;-4.2769,-1.2977,.9967;-4.7424,.1976,.1134;1.2288,2.1513,.4697;2.327,1.3432,-.0444;1.9771,.6436,-.8311;.7606,3.1885,-.4355;.1946,3.9332,.1437;1.6457,3.7141,-.8274;.3069,1.5509,1.3202;.7198,.7611,1.9517;-.4436,.0453,-.1492;3.0841,.5552,1.0155;2.4951,-.2813,1.4186;3.9946,.1296,.5691;3.3835,1.2063,1.8507;-.0948,2.6832,-1.5984;-.3989,3.5216,-2.2423;.4593,1.964,-2.2208;-1.0058,2.1849,-1.2334;-.8603,2.3176,1.8512;-1.5418,2.6731,1.0596;-1.4485,1.6726,2.5189;-.5617,3.211,2.4375;3.026,2.0338,-.5414; 0.000000 1.507389 0.000000 2.134151 1.098794 0.000000 2.523787 1.503335 2.160941 0.000000 1.204864 2.419574 2.993415 2.898254 0.000000 2.993717 2.402295 3.278775 1.206404 3.108489 0.000000 3.547095 2.350095 2.415982 1.331335 3.878223 2.236354 0.000000 1.331433 2.333061 2.752067 3.637789 2.236914 4.095207 4.638853 0.000000 4.769488 3.676007 3.839696 2.347365 4.904791 2.653145 1.423734 5.930075 0.000000 4.876815 4.071129 4.349143 2.660364 4.741284 2.654022 2.082445 6.141322 1.098553 0.000000 5.530246 4.368853 4.279820 3.231327 5.696713 3.716194 2.023333 6.654533 1.094623 1.798741 0.000000 5.183795 4.019317 4.346028 2.660730 5.421942 2.669492 2.081316 6.256661 1.098798 1.790518 1.797949 0.000000 2.348789 3.666735 4.048084 4.841497 2.658496 5.139597 5.877195 1.423205 7.117511 7.184051 7.865933 7.488149 0.000000 2.660657 4.026943 4.212023 5.158568 2.671064 5.553926 6.054465 2.082754 7.296333 7.290364 7.964990 7.810990 1.098846 0.000000 2.666139 4.061345 4.662314 4.992856 2.667176 5.030901 6.154995 2.081635 7.266437 7.214405 8.114564 7.566874 1.098743 1.790211 0.000000 3.232146 4.350262 4.645860 5.643126 3.720982 5.980441 6.656909 2.022889 7.945089 8.104284 8.667278 8.257995 1.094678 1.798290 1.798003 0.000000 4.872748 3.752615 4.034455 4.117662 5.936236 4.518990 4.497463 4.860278 5.290026 6.135240 5.797439 4.877353 6.168128 6.930016 6.518083 6.292734 0.000000 5.128609 3.756547 3.941295 3.662928 6.059614 4.111450 3.674581 5.462171 4.212980 5.162274 4.594948 3.722943 6.853205 7.485006 7.188160 7.163352 1.457169 0.000000 4.490104 3.016827 3.030961 2.914750 5.378608 3.619239 2.725819 4.971094 3.442737 4.424024 3.764094 3.207768 6.391152 6.890471 6.798669 6.800180 2.127212 1.109408 0.000000 5.362771 4.319601 4.294376 5.019221 6.526060 5.638385 5.272940 5.097345 6.226097 7.127534 6.580019 5.969844 6.350776 7.053013 6.895861 6.287219 1.454092 2.451891 2.848299 0.000000 5.799538 4.971730 5.041500 5.784346 6.979020 6.299777 6.199367 5.313157 7.178567 8.028298 7.603613 6.887391 6.421501 7.213652 6.934215 6.191024 2.085937 3.360183 3.866408 1.100217 0.000000 6.303465 5.136542 5.003166 5.674891 7.444287 6.319862 5.713350 6.125672 6.525388 7.510457 6.734539 6.212239 7.405516 8.062590 7.970039 7.352386 2.073298 2.588120 3.088289 1.101455 1.759787 0.000000 4.107886 3.311421 3.913615 3.761139 5.119636 3.925534 4.532280 4.019003 5.388077 6.038646 6.107629 5.006194 5.216140 6.087215 5.406481 5.364985 1.390579 2.446618 2.870646 2.443386 2.659379 3.329259 0.000000 4.169677 3.408221 4.204364 3.453564 4.999257 3.303977 4.314203 4.335624 4.956309 5.500013 5.787606 4.450796 5.485780 6.350174 5.487876 5.790639 2.094739 2.627981 3.055880 3.404756 3.688715 4.159391 1.092180 0.000000 2.134537 1.110265 1.785074 2.104508 3.208398 2.757891 2.963973 2.443311 4.185777 4.721107 4.893386 4.264963 3.842832 4.444488 4.220305 4.309519 2.759555 3.061343 2.585079 3.378141 3.950839 4.276095 2.233670 2.505884 0.000000 5.608610 4.331588 4.774455 3.755402 6.344716 3.780111 3.836974 6.131666 3.923348 4.742831 4.449537 3.101534 7.461281 8.129833 7.590650 7.886425 2.507499 1.522305 2.154785 3.799774 4.529931 3.929850 2.965963 2.551288 3.749826 0.000000 4.949809 3.818005 4.461218 3.063067 5.559070 2.831473 3.403647 5.586399 3.478801 4.115216 4.234540 2.667556 6.848231 7.513275 6.860816 7.369820 2.902030 2.192685 2.487002 4.299562 4.967938 4.661514 2.855660 2.126668 3.346745 1.099698 0.000000 6.244015 4.891623 5.211587 4.096139 6.889366 4.155554 3.845609 6.904407 3.596911 4.463640 3.928868 2.688670 8.256248 8.837183 8.404605 8.749120 3.427370 2.151766 2.509003 4.563449 5.393405 4.507366 4.022818 3.610385 4.496719 1.099718 1.771734 0.000000 6.369019 5.192550 5.697512 4.711724 7.131353 4.596747 4.913355 6.759085 4.964935 5.725188 5.500255 4.071216 8.034831 8.796902 8.104366 8.370522 2.728186 2.173968 3.080003 4.004437 4.529813 4.059713 3.140943 2.702598 4.471483 1.100486 1.785772 1.781879 0.000000 4.683107 3.725345 3.383795 4.720275 5.860457 5.580937 4.893034 4.360358 6.063420 6.924919 6.337019 6.081651 5.597507 6.126274 6.330232 5.541530 2.512316 3.174194 3.006844 1.529501 2.163662 2.164790 3.156233 4.118340 3.029900 4.633122 4.959672 5.286000 5.116228 0.000000 5.519890 4.681861 4.210299 5.748740 6.692864 6.650892 5.849621 5.050612 7.029107 7.906536 7.210475 7.089856 6.158074 6.623168 6.982446 5.955107 3.447027 4.123936 3.989930 2.172546 2.492963 2.493865 4.131986 5.144003 4.058017 5.616393 6.019968 6.221948 6.034884 1.100005 0.000000 4.569596 3.408789 2.858621 4.233547 5.667011 5.223202 4.143052 4.531036 5.285900 6.190007 5.433048 5.403098 5.848181 6.242108 6.589527 5.968707 2.804613 2.934404 2.445121 2.185716 3.088465 2.532134 3.568255 4.350181 2.964465 4.398642 4.736225 4.862864 5.069739 1.100629 1.778423 0.000000 3.835131 3.150840 2.926663 4.378712 5.032091 5.195609 4.796630 3.336231 6.080353 6.813822 6.488771 6.172892 4.521527 5.085379 5.272715 4.441295 2.809801 3.637276 3.381559 2.182659 2.528644 3.087638 2.940426 3.892194 2.463620 4.943740 5.037046 5.698873 5.452996 1.100684 1.781254 1.780447 0.000000 4.482833 4.118236 4.705600 4.875803 5.510781 4.995701 5.787712 3.959749 6.751648 7.324152 7.498668 6.434149 4.878897 5.872748 5.047150 4.752375 2.510030 3.834220 4.248221 2.935019 2.576443 3.924853 1.494046 2.220193 3.055950 4.400287 4.266169 5.477297 4.386875 3.552357 4.291705 4.294976 3.090855 0.000000 4.352359 4.091877 4.482540 5.132952 5.460092 5.458570 5.983891 3.584576 7.104537 7.702864 7.776551 6.931251 4.449357 5.392438 4.822000 4.155358 2.880316 4.237305 4.480598 2.793138 2.332689 3.847597 2.178313 3.092898 3.093977 5.087847 5.015383 6.112395 5.199602 3.026344 3.595579 3.907350 2.404848 1.103394 0.000000 4.255799 4.210894 4.968225 4.915399 5.135149 4.837989 6.003985 3.715768 6.937340 7.359278 7.790097 6.642272 4.420009 5.478583 4.374867 4.337279 3.405333 4.575297 4.900613 3.988309 3.667643 4.993941 2.129133 2.419450 3.282854 4.904408 4.536546 5.984112 4.900208 4.450451 5.214376 5.117547 3.812947 1.099094 1.771887 0.000000 5.591233 5.176084 5.726407 5.843213 6.606697 5.903759 6.691018 5.040036 7.563960 8.181365 8.282662 7.135137 5.884130 6.899933 6.017133 5.653251 2.863758 4.241817 4.870372 3.162737 2.520867 3.973050 2.181489 2.807160 4.089833 4.729424 4.751711 5.809133 4.464106 4.096951 4.692880 4.929146 3.837362 1.109480 1.774376 1.777531 0.000000 6.086402 4.676271 4.675450 4.611159 7.043302 5.131379 4.398052 6.365438 4.828508 5.856462 4.994949 4.335659 7.764199 8.364981 8.172903 8.009222 2.065423 1.101145 1.765416 2.544893 3.477639 2.193236 3.330470 3.626819 4.018194 2.147911 3.079550 2.407826 2.556306 3.358253 4.103212 3.068102 4.093503 4.572492 4.882212 5.432938 4.809475 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4379,.1811,-.1385;-1.0822,-.3507,-.5279;-.9958,-.3392,-1.6232;-.7787,-1.7131,.0305;-3.3998,-.4826,.1547;-.9046,-2.0202,1.1904;-.2762,-2.5275,-.8951;-2.4478,1.5113,-.1945;.1475,-3.8142,-.457;-.6934,-4.3716,-.0222;.5238,-4.3305,-1.3458;.9453,-3.7227,.293;-3.6834,2.1598,.0852;-4.4583,1.8421,-.6262;-4.0176,1.9311,1.1066;-3.4947,3.2332,-.0176;2.3623,.9435,.2083;2.6527,-.4423,-.1361;1.8778,-.8592,-.8118;2.5904,1.898,-.8647;2.6739,2.905,-.4294;3.5736,1.6738,-1.3076;1.3392,1.1999,1.1145;1.2043,.4289,1.8762;-.3088,.3328,-.1189;2.817,-1.3711,1.0588;1.8646,-1.5696,1.5715;3.2113,-2.3382,.7144;3.526,-.9517,1.7885;1.5211,1.8975,-1.9583;1.7694,2.6341,-2.7366;1.4413,.9114,-2.4406;.5332,2.1552,-1.547;.971,2.601,1.48;.6111,3.1927,.6211;.1616,2.5844,2.2234;1.8137,3.1687,1.9255;3.5895,-.4378,-.7148; 0.4932775 0.3972537 0.2656759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9858,-1.423,-.353;-.6202,-.898,-.7163;-.6011,-.6676,-1.7905;.5064,-1.8171,-.3339;-2.2861,-2.5831,-.2267;.6494,-2.3045,.7604;1.3791,-1.9717,-1.3273;-2.8491,-.4182,-.2198;2.544,-2.7401,-1.0455;2.2714,-3.7621,-.7488;3.1286,-2.7583,-1.9708;3.1273,-2.2743,-.2393;-4.2016,-.7623,.0596;-4.6172,-1.3862,-.7438;-4.2734,-1.3066,1.0113;-4.7496,.1831,.1242;1.2304,2.151,.4712;2.3292,1.341,-.0382;1.9811,.6412,-.8256;.7699,3.1913,-.4345;.2028,3.9366,.1429;1.6585,3.715,-.8207;.3023,1.5511,1.3152;.7086,.7561,1.9441;-.4513,.049,-.1623;3.0817,.5532,1.0253;2.4906,-.2831,1.4259;3.994,.1271,.5831;3.3777,1.2047,1.8613;-.0805,2.69,-1.6027;-.377,3.5299,-2.2483;.4741,1.9685,-2.2217;-.996,2.1958,-1.2435;-.8643,2.3203,1.8438;-1.5411,2.6811,1.0505;-1.4579,1.6753,2.5068;-.565,3.2106,2.4343;3.0308,2.0302,-.5335; 0.000000 1.507509 0.000000 2.134156 1.098823 0.000000 2.523278 1.503371 2.160921 0.000000 1.204893 2.419564 2.992298 2.897642 0.000000 2.993544 2.402225 3.278784 1.206468 3.109567 0.000000 3.545841 2.350141 2.415842 1.331271 3.875418 2.236463 0.000000 1.331371 2.333387 2.753700 3.637193 2.236824 4.093685 4.638667 0.000000 4.768019 3.676149 3.839584 2.347387 4.901566 2.653403 1.423760 5.929480 0.000000 4.873597 4.070050 4.348847 2.659016 4.736413 2.652017 2.082454 6.138455 1.098531 0.000000 5.527927 4.368997 4.279566 3.231279 5.691396 3.716396 2.023310 6.653958 1.094618 1.798771 0.000000 5.184798 4.020648 4.346160 2.662191 5.422265 2.672117 2.081318 6.258024 1.098789 1.790535 1.797888 0.000000 2.348679 3.666962 4.049085 4.840718 2.658234 5.138276 5.876205 1.423224 7.115914 7.179957 7.863738 7.489215 0.000000 2.660468 4.026789 4.212003 5.157993 2.670914 5.553670 6.052976 2.082730 7.294324 7.286800 7.961528 7.811591 1.098846 0.000000 2.666028 4.061675 4.663048 4.991653 2.666681 5.029202 6.153193 2.081641 7.263779 7.208439 8.111102 7.567754 1.098740 1.790228 0.000000 3.232049 4.350606 4.647623 5.642423 3.720735 5.978545 6.656688 2.022898 7.944273 8.100745 8.666517 8.259410 1.094673 1.798284 1.798028 0.000000 4.878261 3.759209 4.051464 4.113220 5.938387 4.502522 4.500394 4.870397 5.286757 6.126793 5.802455 4.866880 6.177610 6.941364 6.522135 6.305075 0.000000 5.134061 3.764569 3.961262 3.658346 6.060922 4.092511 3.679406 5.471998 4.209057 5.152635 4.601942 3.707722 6.861811 7.495872 7.190650 7.174791 1.457132 0.000000 4.496733 3.024507 3.051447 2.908536 5.381745 3.600790 2.727830 4.981940 3.434931 4.413541 3.766296 3.187122 6.401407 6.903173 6.803385 6.812815 2.127204 1.109481 0.000000 5.375150 4.328276 4.313810 5.016296 6.536426 5.625420 5.274851 5.115805 6.221139 7.120591 6.581908 5.955481 6.370992 7.075963 6.910514 6.310800 1.454116 2.451997 2.850052 0.000000 5.810528 4.978913 5.057974 5.781444 6.988403 6.287472 6.201059 5.330168 7.174468 8.021531 7.605949 6.875622 6.440903 7.235429 6.948519 6.214201 2.086162 3.360359 3.867829 1.100223 0.000000 6.316619 5.146232 5.025292 5.671755 7.455113 6.304964 5.716047 6.145201 6.519510 7.502569 6.737082 6.194130 7.427074 8.087822 7.984992 7.377792 2.073274 2.588132 3.090717 1.101445 1.759727 0.000000 4.106514 3.312983 3.922211 3.755769 5.115456 3.910683 4.533431 4.020595 5.386355 6.030541 6.112007 5.003047 5.216556 6.088345 5.403233 5.367626 1.390566 2.446321 2.868687 2.443417 2.659923 3.329304 0.000000 4.157571 3.402889 4.205913 3.442629 4.983025 3.282011 4.311903 4.326511 4.952793 5.487095 5.790839 4.449754 5.474195 6.338657 5.472200 5.782127 2.094685 2.626454 3.050249 3.404680 3.690050 4.159598 1.092124 0.000000 2.134949 1.110094 1.785209 2.104547 3.209104 2.757172 2.964931 2.443537 4.187077 4.720373 4.895694 4.267369 3.843393 4.444366 4.221734 4.309949 2.765507 3.068558 2.589819 3.382174 3.954072 4.280720 2.237636 2.506494 0.000000 5.611117 4.340826 4.793902 3.754692 6.341643 3.761942 3.848166 6.137384 3.927251 4.735606 4.465932 3.097694 7.463802 8.134072 7.586540 7.891651 2.507423 1.522372 2.155199 3.799270 4.529215 3.928104 2.967289 2.552809 3.761182 0.000000 4.949965 3.826741 4.477886 3.063842 5.553155 2.814012 3.415692 5.589124 3.485377 4.108668 4.251025 2.672646 6.846977 7.512966 6.853495 7.371049 2.902473 2.192513 2.486627 4.300328 4.968488 4.660947 2.857443 2.126904 3.359673 1.099679 0.000000 6.248006 4.902045 5.232628 4.096845 6.887697 4.138841 3.859050 6.911565 3.602197 4.457281 3.949260 2.682142 8.260283 8.843260 8.401682 8.755858 3.427301 2.151954 2.510141 4.562848 5.392533 4.505384 4.023997 3.611338 4.508063 1.099746 1.771681 0.000000 6.369884 5.200808 5.715917 4.711117 7.126383 4.579268 4.924536 6.762934 4.970555 5.718923 5.518363 4.071650 8.034928 8.798706 8.097392 8.373433 2.727375 2.173902 3.080211 4.002184 4.527236 4.055888 3.142661 2.707772 4.482390 1.100476 1.786082 1.781828 0.000000 4.702079 3.735152 3.402924 4.718981 5.879099 5.573381 4.892626 4.386246 6.056876 6.920336 6.333946 6.065794 5.627147 6.159143 6.355030 5.573872 2.512047 3.174072 3.008610 1.529448 2.163685 2.164801 3.155663 4.116252 3.031079 4.633762 4.962117 5.286614 5.115147 0.000000 5.541852 4.691781 4.228307 5.747669 6.715646 6.644239 5.848003 5.080764 7.020868 7.901637 7.204738 7.071424 6.194862 6.664149 7.014163 5.995844 3.446874 4.123080 3.991115 2.172561 2.493908 2.493120 4.132299 5.142919 4.058763 5.615979 6.021761 6.221062 6.032648 1.100009 0.000000 4.587570 3.417702 2.879381 4.230292 5.684667 5.213622 4.140481 4.554993 5.276283 6.183795 5.426988 5.382435 5.875642 6.273718 6.611887 5.998230 2.803058 2.933066 2.445712 2.185588 3.088450 2.532977 3.565585 4.345026 2.963432 4.398285 4.737144 4.862833 5.068006 1.100623 1.778512 0.000000 3.855975 3.160837 2.941787 4.380395 5.053270 5.193785 4.797480 3.363781 6.077386 6.813025 6.487302 6.163762 4.552303 5.117933 5.300153 4.473390 2.810522 3.638777 3.384418 2.182601 2.527790 3.087603 2.940730 3.890943 2.464596 4.946971 5.042471 5.702287 5.454427 1.100696 1.781233 1.780434 0.000000 4.482887 4.119620 4.712193 4.872325 5.509201 4.985364 5.788766 3.961964 6.750780 7.317801 7.502463 6.432927 4.880866 5.875193 5.046692 4.756070 2.510048 3.834037 4.247514 2.935912 2.577657 3.925475 1.494011 2.220612 3.058385 4.400382 4.267029 5.477479 4.386267 3.553814 4.294871 4.294567 3.092546 0.000000 4.360234 4.096335 4.490958 5.132550 5.467879 5.453339 5.985821 3.595880 7.104353 7.699878 7.779605 6.929207 4.462814 5.405997 4.834099 4.170441 2.880598 4.238050 4.481846 2.793943 2.332693 3.848122 2.178345 3.092869 3.096211 5.089082 5.018162 6.113847 5.199202 3.028729 3.599709 3.908498 2.407260 1.103421 0.000000 4.249310 4.208548 4.968883 4.911711 5.127489 4.830022 6.004086 3.708406 6.937585 7.353351 7.793683 6.645601 4.411142 5.469932 4.365194 4.328825 3.405401 4.575064 4.899062 3.989020 3.668766 4.994484 2.129200 2.419774 3.283591 4.905255 4.538041 5.985030 4.901104 4.451440 5.217205 5.116379 3.814270 1.099096 1.771854 0.000000 5.590934 5.177870 5.735055 5.838589 6.603757 5.890080 6.692199 5.042784 7.562201 8.172915 8.287103 7.132000 5.886220 6.902991 6.015142 5.658031 2.863560 4.240970 4.869479 3.164245 2.523383 3.974149 2.181458 2.808424 4.092811 4.727103 4.749671 5.806872 4.460578 4.099245 4.697309 4.929643 3.839500 1.109484 1.774303 1.777560 0.000000 6.092906 4.683728 4.695573 4.605843 7.045932 5.112149 4.401474 6.376974 4.822358 5.845833 5.000517 4.315575 7.775342 8.378964 8.177454 8.023654 2.065280 1.101118 1.765372 2.543525 3.476962 2.191869 3.330445 3.626897 4.023398 2.147944 3.079308 2.407556 2.556680 3.355409 4.099101 3.064358 4.092240 4.572435 4.882096 5.432979 4.809468 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4422,.18,-.1387;-1.0873,-.3489,-.535;-1.0086,-.3419,-1.631;-.7767,-1.7083,.0269;-3.4005,-.4859,.1611;-.8927,-2.0102,1.1892;-.2808,-2.5261,-.8991;-2.4564,1.51,-.1967;.1472,-3.8108,-.4592;-.6891,-4.3656,-.0124;.5137,-4.3316,-1.3494;.9532,-3.7157,.2815;-3.6926,2.1552,.0883;-4.4701,1.8339,-.6186;-4.0207,1.9271,1.1118;-3.5077,3.229,-.0173;2.3635,.9419,.2118;2.6536,-.4459,-.1244;1.8809,-.8653,-.8013;2.6014,1.8915,-.8634;2.6839,2.9002,-.4319;3.5873,1.6633,-1.2982;1.3339,1.2037,1.1091;1.1889,.4341,1.8702;-.3131,.3382,-.134;2.8124,-1.3688,1.0759;1.8575,-1.5648,1.5849;3.2085,-2.3376,.7384;3.5181,-.9455,1.8066;1.54,1.8883,-1.9645;1.7965,2.6192,-2.7456;1.4599,.8995,-2.4413;.5501,2.1521,-1.5619;.9673,2.6067,1.4685;.6158,3.1977,.6054;.1521,2.5946,2.2057;1.8084,3.1729,1.919;3.5925,-.4453,-.6996; 0.4940577 0.3961942 0.2655511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9889,-1.4258,-.347;-.63,-.8988,-.7323;-.6218,-.6869,-1.8105;.5051,-1.8046,-.3434;-2.2813,-2.5856,-.2019;.6619,-2.2683,.7593;1.368,-1.9758,-1.3425;-2.8561,-.4239,-.218;2.5394,-2.733,-1.057;2.2747,-3.7477,-.7299;3.1113,-2.7734,-1.9895;3.132,-2.244,-.2715;-4.2037,-.7715,.0803;-4.6239,-1.4092,-.7097;-4.2625,-1.3025,1.0404;-4.7565,.1716,.1372;1.231,2.1473,.4743;2.3318,1.336,-.0287;1.9867,.6328,-.8146;.7817,3.1935,-.4303;.2112,3.9375,.1456;1.6751,3.7169,-.8057;.2923,1.544,1.304;.6876,.7372,1.9249;-.4618,.0577,-.1951;3.0813,.5538,1.0411;2.4906,-.2829,1.4413;3.9972,.1289,.6051;3.3712,1.2094,1.8761;-.0592,2.6998,-1.6086;-.3449,3.5427,-2.255;.4983,1.9769,-2.2235;-.9808,2.2093,-1.2599;-.8747,2.3136,1.8309;-1.5439,2.6852,1.0361;-1.4764,1.665,2.4831;-.5757,3.1968,2.4322;3.0343,2.0238,-.5244; 0.000000 1.507521 0.000000 2.134615 1.098825 0.000000 2.522565 1.503380 2.161298 0.000000 1.204916 2.419363 2.991078 2.897195 0.000000 2.993396 2.402001 3.279109 1.206541 3.112350 0.000000 3.544287 2.350398 2.416507 1.331160 3.871649 2.236448 0.000000 1.331312 2.333549 2.756341 3.635866 2.236868 4.090615 4.638510 0.000000 4.766371 3.676303 3.840250 2.347261 4.898122 2.653305 1.423766 5.928525 0.000000 4.869889 4.068629 4.350387 2.656420 4.731338 2.647143 2.082558 6.134688 1.098503 0.000000 5.524994 4.369479 4.280377 3.231166 5.684199 3.716261 2.023351 6.653440 1.094624 1.798821 0.000000 5.186441 4.021856 4.345625 2.664446 5.424517 2.676727 2.081088 6.258892 1.098806 1.790617 1.797832 0.000000 2.348593 3.667049 4.051165 4.839311 2.658261 5.135653 5.875178 1.423230 7.114054 7.175153 7.861302 7.490299 0.000000 2.659933 4.026424 4.213116 5.157234 2.670199 5.553008 6.051789 2.082692 7.292885 7.284194 7.958152 7.813064 1.098845 0.000000 2.666384 4.062083 4.664921 4.989709 2.667416 5.026095 6.150937 2.081682 7.260278 7.200531 8.106593 7.568838 1.098742 1.790229 0.000000 3.231984 4.350783 4.650384 5.640953 3.720776 5.974865 6.656564 2.022921 7.943103 8.096294 8.665900 8.260223 1.094678 1.798282 1.798031 0.000000 4.879451 3.768017 4.084795 4.100374 5.932446 4.461269 4.507728 4.878027 5.279632 6.106612 5.815462 4.842948 6.181419 6.952016 6.511592 6.314016 0.000000 5.137801 3.776481 3.998827 3.646798 6.057182 4.049751 3.690955 5.481593 4.202076 5.132156 4.619514 3.676391 6.867716 7.508791 7.182621 7.185199 1.457053 0.000000 4.501313 3.033148 3.088328 2.891033 5.380465 3.556521 2.732484 4.992583 3.419512 4.390801 3.774607 3.143707 6.410433 6.919635 6.799983 6.825643 2.127441 1.109598 0.000000 5.387071 4.339453 4.351092 5.006465 6.544618 5.591132 5.281816 5.134651 6.213369 7.106276 6.592615 5.925879 6.390254 7.105160 6.915297 6.334430 1.454149 2.452451 2.856030 0.000000 5.817858 4.986754 5.089669 5.770317 6.991716 6.252317 6.206395 5.344422 7.166736 8.005394 7.616122 6.849531 6.455209 7.259267 6.947874 6.233765 2.086284 3.360795 3.872349 1.100245 0.000000 6.331058 5.159803 5.067412 5.662967 7.465877 6.268850 5.726197 6.166383 6.512409 7.489028 6.751918 6.159582 7.449204 8.121817 7.991157 7.404297 2.073423 2.589147 3.099789 1.101421 1.759715 0.000000 4.092567 3.311231 3.938552 3.737913 5.093591 3.868673 4.533172 4.012718 5.377375 6.005668 6.118288 4.989484 5.203137 6.078304 5.377634 5.360537 1.390519 2.445123 2.861725 2.442970 2.660336 3.329334 0.000000 4.123547 3.387256 4.206639 3.411686 4.937474 3.223741 4.301118 4.300942 4.935979 5.448078 5.789816 4.437082 5.440841 6.305579 5.426456 5.757910 2.094803 2.622721 3.033767 3.404301 3.692519 4.160546 1.092074 0.000000 2.134455 1.109863 1.785932 2.103530 3.209027 2.753859 2.966420 2.442444 4.187838 4.717542 4.899175 4.268395 3.842550 4.443001 4.221679 4.309068 2.771262 3.076634 2.590288 3.381515 3.952411 4.281212 2.241607 2.505417 0.000000 5.617183 4.362262 4.835708 3.757138 6.337077 3.727928 3.875073 6.147745 3.936887 4.721252 4.500681 3.090857 7.466630 8.141851 7.574855 7.899022 2.506877 1.522514 2.155935 3.797554 4.526451 3.923422 2.971195 2.558311 3.785204 0.000000 4.956812 3.852564 4.519320 3.072978 5.547372 2.784098 3.446137 5.600042 3.499599 4.094603 4.284693 2.681660 6.848641 7.517430 6.841427 7.377489 2.903041 2.192431 2.486244 4.302136 4.968477 4.659625 2.861554 2.127301 3.392648 1.099619 0.000000 6.257535 4.925056 5.275957 4.102791 6.887587 4.110294 3.890457 6.924691 3.616371 4.447142 3.992510 2.673472 8.266815 8.855411 8.394154 8.766301 3.426870 2.152318 2.512289 4.561120 5.389861 4.500727 4.027047 3.614683 4.530758 1.099791 1.771629 0.000000 6.373153 5.220944 5.755941 4.714362 7.118348 4.547764 4.951554 6.769996 4.983746 5.706708 5.556384 4.073759 8.032899 8.801465 8.079759 8.376180 2.724966 2.173592 3.080425 3.995213 4.519143 4.044278 3.149406 2.725329 4.506422 1.100462 1.786462 1.781817 0.000000 4.726060 3.747469 3.439039 4.712568 5.903575 5.550579 4.895810 4.417528 6.047514 6.912993 6.336674 6.034327 5.663824 6.207145 6.379969 5.612850 2.511555 3.173778 3.014726 1.529412 2.163776 2.164917 3.153170 4.110358 3.023367 4.635618 4.969849 5.288150 5.111922 0.000000 5.570352 4.703908 4.261897 5.741949 6.746941 6.623273 5.849856 5.117624 7.009948 7.895484 7.204844 7.036331 6.241463 6.724509 7.048675 6.045553 3.446664 4.122028 3.997365 2.172738 2.495579 2.492280 4.131286 5.138950 4.049973 5.615807 6.028101 6.220046 6.026611 1.100014 0.000000 4.613595 3.430203 2.919071 4.223058 5.712211 5.190932 4.142061 4.586733 5.264077 6.177217 5.426668 5.344478 5.913473 6.324071 6.638739 6.036897 2.800653 2.930846 2.450945 2.185374 3.088443 2.534279 3.559885 4.333823 2.952869 4.399444 4.744119 4.864050 5.064523 1.100633 1.778662 0.000000 3.881101 3.171937 2.969776 4.377027 5.079511 5.179194 4.799808 3.396507 6.071147 6.809130 6.488799 6.141979 4.589973 5.164127 5.328592 4.512171 2.811239 3.640296 3.389622 2.182494 2.526461 3.087582 2.938869 3.885029 2.456092 4.953380 5.055453 5.708486 5.456562 1.100716 1.781204 1.780447 0.000000 4.468515 4.116946 4.725102 4.857031 5.487541 4.950045 5.787823 3.951995 6.742712 7.294876 7.507411 6.422281 4.864607 5.862664 5.017851 4.746074 2.510380 3.833442 4.243975 2.937844 2.580060 3.927170 1.493950 2.221321 3.060091 4.401199 4.268288 5.478227 4.387348 3.555900 4.299583 4.293775 3.094424 0.000000 4.360133 4.099617 4.508191 5.124343 5.464212 5.429426 5.988404 3.600185 7.100044 7.686449 7.785932 6.918861 4.465027 5.412801 4.826281 4.176949 2.881775 4.239653 4.483533 2.795847 2.332724 3.849479 2.178458 3.092523 3.096806 5.092643 5.024947 6.117508 5.200133 3.032932 3.606126 3.911076 2.411455 1.103481 0.000000 4.221961 4.198580 4.969546 4.894249 5.091644 4.797374 5.998435 3.682795 6.928336 7.327443 7.794287 6.641267 4.375783 5.436116 4.318567 4.300241 3.405596 4.573817 4.892184 3.990362 3.670988 4.995854 2.129196 2.419753 3.284126 4.907883 4.540580 5.987278 4.906715 4.452066 5.220673 5.113532 3.814667 1.099096 1.771714 0.000000 5.575749 5.175964 5.751979 5.821154 6.579024 5.847845 6.691929 5.033224 7.552552 8.145510 8.293909 7.117575 5.868589 6.890176 5.981093 5.647776 2.863408 4.239356 4.866384 3.168036 2.529159 3.977552 2.181328 2.811156 4.095037 4.721703 4.742582 5.801921 4.453909 4.103858 4.705629 4.931205 3.843300 1.109475 1.774305 1.777677 0.000000 6.096152 4.691672 4.729533 4.591920 7.043124 5.069327 4.409342 6.386110 4.811999 5.824857 5.016503 4.276367 7.782491 8.394513 8.170486 8.035211 2.065109 1.101050 1.765304 2.539992 3.475795 2.189348 3.330428 3.627933 4.024459 2.147999 3.079005 2.407010 2.557186 3.346949 4.089181 3.052943 4.086112 4.572964 4.881836 5.433297 4.811465 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4472,.163,-.139;-1.0935,-.3555,-.5528;-1.0325,-.359,-1.6499;-.7598,-1.7055,.0186;-3.3942,-.5105,.1792;-.8505,-1.9942,1.1866;-.2747,-2.53,-.907;-2.4753,1.4924,-.2049;.1731,-3.8055,-.4601;-.6476,-4.3595,.0154;.5209,-4.3364,-1.352;.997,-3.6943,.2584;-3.7135,2.1272,.0946;-4.4984,1.7931,-.5981;-4.0236,1.9031,1.1246;-3.5411,3.202,-.0213;2.3544,.9543,.2183;2.6557,-.4337,-.1064;1.8879,-.8646,-.7817;2.6012,1.8999,-.8586;2.6723,2.9113,-.4313;3.594,1.6752,-1.2794;1.3096,1.214,1.0983;1.1513,.4427,1.855;-.3205,.343,-.17;2.8195,-1.3449,1.1023;1.8647,-1.5463,1.6091;3.2267,-2.3126,.7747;3.5183,-.908,1.8315;1.5539,1.8846,-1.973;1.8177,2.6102,-2.7566;1.4832,.8917,-2.4427;.5581,2.1481,-1.5849;.9326,2.616,1.4509;.592,3.2051,.5823;.1064,2.6015,2.1757;1.7649,3.1854,1.9135;3.5959,-.4304,-.6795; 0.4953302 0.3955719 0.2658344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9877,-1.4229,-.356;-.6243,-.9009,-.732;-.6075,-.6898,-1.8102;.505,-1.81,-.3345;-2.2858,-2.582,-.2165;.651,-2.276,.7688;1.3764,-1.9814,-1.3262;-2.8513,-.4177,-.2285;2.5431,-2.7427,-1.0322;2.2725,-3.756,-.7058;3.121,-2.7861,-1.9608;3.1324,-2.255,-.2433;-4.2018,-.7604,.0619;-4.6214,-1.3921,-.7333;-4.2676,-1.2961,1.019;-4.7504,.185,.1211;1.2295,2.1479,.4713;2.328,1.3397,-.042;1.9781,.6368,-.8259;.7715,3.1956,-.4272;.2032,3.9365,.1547;1.661,3.7223,-.8073;.2976,1.5403,1.3054;.6976,.7305,1.9193;-.4566,.0555,-.1944;3.0882,.5577,1.0203;2.5015,-.2788,1.427;3.9995,.1323,.5751;3.3864,1.2133,1.8523;-.0764,2.7029,-1.6009;-.3698,3.547,-2.2424;.479,1.9841,-2.2225;-.9936,2.2078,-1.2471;-.8659,2.3065,1.8449;-1.5422,2.6803,1.0571;-1.4615,1.6547,2.4995;-.563,3.1877,2.4471;3.0249,2.0297,-.5426; 0.000000 1.507502 0.000000 2.134758 1.098836 0.000000 2.522694 1.503371 2.161139 0.000000 1.204936 2.419189 2.989548 2.898061 0.000000 2.992548 2.402032 3.278894 1.206498 3.112723 0.000000 3.545482 2.350257 2.416290 1.331229 3.873549 2.236535 0.000000 1.331334 2.333751 2.758786 3.635226 2.236925 4.088215 4.639389 0.000000 4.767291 3.676282 3.840021 2.347406 4.899990 2.653616 1.423749 5.928834 0.000000 4.869825 4.067485 4.349242 2.654946 4.732483 2.644715 2.082577 6.133981 1.098485 0.000000 5.525640 4.369425 4.280058 3.231263 5.684952 3.716497 2.023340 6.654256 1.094625 1.798835 0.000000 5.188524 4.023182 4.346516 2.666378 5.428191 2.680042 2.081111 6.259492 1.098829 1.790628 1.797753 0.000000 2.348598 3.667198 4.053309 4.838724 2.658300 5.132819 5.876605 1.423227 7.114795 7.174957 7.862502 7.491210 0.000000 2.660809 4.027148 4.214825 5.158909 2.671705 5.552975 6.055832 2.082648 7.296842 7.288035 7.962145 7.817106 1.098854 0.000000 2.665449 4.061445 4.665674 4.987369 2.665920 5.021419 6.150148 2.081686 7.258465 7.197153 8.104991 7.567905 1.098731 1.790238 0.000000 3.232000 4.351054 4.653993 5.639848 3.720812 5.970849 6.657826 2.022916 7.943378 8.095526 8.667297 8.259933 1.094675 1.798276 1.798051 0.000000 4.877027 3.765605 4.078304 4.103603 5.933176 4.471484 4.505964 4.870886 5.282394 6.109825 5.816977 4.849509 6.174567 6.943777 6.509936 6.303629 0.000000 5.133736 3.769928 3.982756 3.650964 6.057816 4.067318 3.685687 5.472507 4.206250 5.139098 4.618761 3.689168 6.859968 7.498957 7.181521 7.173829 1.457126 0.000000 4.493376 3.024217 3.068219 2.897988 5.377076 3.576116 2.732606 4.979185 3.432546 4.404298 3.782891 3.167723 6.397790 6.904963 6.793240 6.809873 2.127580 1.109503 0.000000 5.380326 4.338409 4.348576 5.013533 6.539982 5.602030 5.289125 5.120552 6.226309 7.117242 6.606975 5.942797 6.373579 7.086834 6.903513 6.313144 1.454198 2.452579 2.856953 0.000000 5.812364 4.987083 5.091225 5.775204 6.987374 6.258795 6.212148 5.332560 7.175990 8.012324 7.627708 6.861038 6.439997 7.242852 6.936484 6.213971 2.086288 3.361029 3.872969 1.100249 0.000000 6.323673 5.157673 5.061411 5.671513 7.461219 6.283571 5.734263 6.151061 6.528685 7.503928 6.769089 6.181525 7.431170 8.101255 7.979168 7.381104 2.073545 2.589799 3.101782 1.101416 1.759687 0.000000 4.094249 3.310608 3.936966 3.735883 5.097335 3.869948 4.526743 4.012735 5.371250 5.999679 6.112079 4.983910 5.204195 6.078760 5.382134 5.359268 1.390548 2.445064 2.860608 2.442704 2.659921 3.329253 0.000000 4.126080 3.382018 4.198775 3.401556 4.943121 3.219377 4.283446 4.304191 4.917268 5.431379 5.770096 4.417951 5.447629 6.311369 5.437875 5.763013 2.094954 2.622189 3.030580 3.404167 3.692839 4.160945 1.092071 0.000000 2.134440 1.109826 1.785815 2.103436 3.209777 2.755003 2.964744 2.441271 4.186831 4.715614 4.898365 4.268714 3.841614 4.442021 4.221683 4.307383 2.768482 3.070219 2.581562 3.379723 3.952160 4.278457 2.241176 2.501086 0.000000 5.619685 4.356659 4.819312 3.756847 6.345598 3.746034 3.857809 6.147212 3.924517 4.717261 4.479791 3.083808 7.469897 8.143350 7.585728 7.898812 2.506964 1.522496 2.155658 3.797478 4.526462 3.923228 2.972248 2.559839 3.780600 0.000000 4.963972 3.849587 4.507169 3.071393 5.560968 2.801176 3.427043 5.604719 3.481367 4.085630 4.259975 2.663353 6.857847 7.526135 6.857271 7.383204 2.901789 2.192651 2.487526 4.301446 4.966884 4.659105 2.860286 2.124868 3.389860 1.099645 0.000000 6.255491 4.914808 5.252564 4.100103 6.891913 4.129129 3.868164 6.919628 3.601334 4.443194 3.964750 2.668480 8.265639 8.851831 8.401247 8.761825 3.427252 2.152350 2.510605 4.561589 5.390762 4.501939 4.027373 3.614792 4.522645 1.099805 1.771570 0.000000 6.380175 5.218641 5.743421 4.714301 7.131470 4.564161 4.934423 6.774876 4.967975 5.698996 5.532167 4.060196 8.042494 8.808992 8.097822 8.382287 2.726328 2.173625 3.080308 3.995436 4.520031 4.042978 3.153873 2.732621 4.505338 1.100458 1.786106 1.782009 0.000000 4.714358 3.747347 3.440412 4.723226 5.893099 5.561861 4.912140 4.395735 6.069567 6.930855 6.362569 6.059798 5.637282 6.178917 6.357845 5.581418 2.511487 3.173249 3.015068 1.529418 2.163784 2.165016 3.152570 4.108734 3.021918 4.635451 4.970395 5.287330 5.112220 0.000000 5.556577 4.704198 4.265391 5.753549 6.733479 6.634487 5.869578 5.092432 7.036292 7.916889 7.236930 7.065813 6.208689 6.689369 7.020299 6.006584 3.446662 4.122118 3.998577 2.172771 2.495200 2.492859 4.130335 5.137315 4.048783 5.615957 6.028761 6.220062 6.026779 1.100012 0.000000 4.601671 3.429528 2.915459 4.237987 5.702371 5.208210 4.163392 4.564599 5.293346 6.202093 5.459259 5.378485 5.887306 6.295225 6.617867 6.006311 2.801151 2.930590 2.452154 2.185408 3.088465 2.533959 3.560333 4.332830 2.950912 4.399773 4.746577 4.863060 5.064673 1.100656 1.778622 0.000000 3.868375 3.172644 2.976981 4.384303 5.066986 5.183929 4.813828 3.373782 6.087841 6.821153 6.509894 6.160277 4.562532 5.136563 5.303927 4.480827 2.810486 3.638502 3.387726 2.182503 2.526978 3.087675 2.937410 3.881882 2.455465 4.952276 5.054728 5.706048 5.457104 1.100718 1.781301 1.780387 0.000000 4.473275 4.121366 4.733323 4.855388 5.491994 4.945473 5.785297 3.957493 6.737421 7.287645 7.504219 6.415209 4.869552 5.867684 5.023102 4.749879 2.510559 3.833534 4.243765 2.938404 2.580106 3.927365 1.493931 2.221277 3.064842 4.401507 4.265930 5.478273 4.390629 3.557286 4.300124 4.296045 3.096221 0.000000 4.362461 4.107061 4.522484 5.127446 5.464978 5.427482 5.994154 3.600551 7.103760 7.686751 7.793266 6.921052 4.461144 5.410239 4.820807 4.170726 2.882590 4.240713 4.484916 2.796823 2.332202 3.850031 2.178575 3.092258 3.103952 5.093871 5.024446 6.118411 5.203460 3.035547 3.607319 3.914795 2.415323 1.103487 0.000000 4.231072 4.204062 4.979926 4.889065 5.099508 4.786219 5.992557 3.697036 6.917110 7.313872 7.785524 6.626712 4.391277 5.451458 4.332756 4.316660 3.405671 4.573680 4.891349 3.990774 3.670987 4.996000 2.129135 2.419243 3.290039 4.908277 4.538113 5.986919 4.910824 4.453178 5.220932 5.115727 3.816013 1.099100 1.771635 0.000000 5.580679 5.179399 5.758578 5.818467 6.584160 5.843073 6.687133 5.039225 7.544640 8.136054 8.287747 7.107538 5.875122 6.896337 5.988941 5.653395 2.863176 4.238847 4.865828 3.168977 2.530386 3.977804 2.181229 2.811676 4.098689 4.720532 4.737947 5.801316 4.455289 4.105844 4.707177 4.933413 3.846100 1.109462 1.774355 1.777685 0.000000 6.089384 4.684091 4.711314 4.597423 7.041111 5.088609 4.406827 6.373235 4.821518 5.836702 5.021173 4.296499 7.770128 8.379167 8.165718 8.018659 2.065222 1.101041 1.765266 2.539748 3.476188 2.189767 3.330596 3.628333 4.017378 2.147872 3.079311 2.408134 2.555882 3.345331 4.088480 3.050535 4.083658 4.573290 4.882709 5.433452 4.811588 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4449,.1672,-.1427;-1.0917,-.3566,-.5513;-1.0267,-.3613,-1.6482;-.7647,-1.7073,.0223;-3.3966,-.503,.1686;-.8632,-1.9958,1.1896;-.2754,-2.5327,-.9005;-2.4667,1.4969,-.2044;.166,-3.8096,-.4513;-.6583,-4.3601,.0222;.5143,-4.3426,-1.3417;.9882,-3.7012,.2695;-3.7031,2.1364,.0917;-4.4859,1.8099,-.607;-4.0201,1.9085,1.1188;-3.5247,3.2109,-.0177;2.3554,.9513,.215;2.6536,-.4333,-.1273;1.8804,-.8566,-.8012;2.596,1.9088,-.8527;2.6695,2.9154,-.4145;3.5863,1.689,-1.2817;1.3154,1.2015,1.1035;1.1588,.4206,1.8507;-.3176,.3394,-.1665;2.8262,-1.3579,1.0699;1.8759,-1.5618,1.5842;3.227,-2.3234,.728;3.5332,-.9309,1.7971;1.5421,1.9058,-1.961;1.8005,2.6411,-2.7373;1.4695,.9186,-2.4422;.5484,2.1634,-1.5638;.9425,2.5993,1.4761;.5974,3.2,.6172;.1206,2.5767,2.2056;1.7783,3.1617,1.9409;3.5893,-.4241,-.7075; 0.4947618 0.3962778 0.2657440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9893,-1.4257,-.3517;-.631,-.9005,-.7416;-.6213,-.7002,-1.822;.504,-1.8016,-.3414;-2.2805,-2.585,-.1998;.6595,-2.2528,.7667;1.3678,-1.984,-1.3377;-2.8572,-.4239,-.2269;2.5376,-2.7405,-1.0437;2.2706,-3.749,-.6997;3.1066,-2.7975,-1.9771;3.1344,-2.2411,-.2679;-4.2036,-.7711,.0767;-4.6257,-1.4124,-.7095;-4.2593,-1.2982,1.0391;-4.7569,.1719,.1312;1.2307,2.1468,.4734;2.3311,1.3374,-.0337;1.9844,.6321,-.817;.7809,3.198,-.4253;.211,3.939,.1549;1.674,3.7233,-.7987;.2908,1.5378,1.2976;.6825,.7209,1.9074;-.4643,.0611,-.2136;3.0876,.5592,1.0342;2.5003,-.2771,1.4401;4.0019,.1344,.5948;3.3805,1.2178,1.8657;-.0612,2.7102,-1.6051;-.3474,3.5562,-2.2473;.4954,1.99,-2.2239;-.9826,2.2182,-1.2578;-.8727,2.3054,1.835;-1.5424,2.6876,1.0456;-1.4753,1.652,2.4814;-.5694,3.1812,2.4448;3.0295,2.0261,-.5337; 0.000000 1.507609 0.000000 2.135286 1.098830 0.000000 2.521475 1.503412 2.161362 0.000000 1.204966 2.419134 2.989508 2.896085 0.000000 2.991811 2.401882 3.279097 1.206548 3.112564 0.000000 3.543155 2.350427 2.416505 1.331169 3.868608 2.236626 0.000000 1.331290 2.334057 2.760323 3.634318 2.236905 4.086410 4.638742 0.000000 4.764519 3.676553 3.840277 2.347453 4.893960 2.653874 1.423789 5.927680 0.000000 4.864757 4.066344 4.349514 2.653666 4.724162 2.642929 2.082584 6.129760 1.098473 0.000000 5.521947 4.369755 4.280245 3.231253 5.676687 3.716686 2.023380 6.653078 1.094616 1.798793 0.000000 5.188881 4.024925 4.346880 2.667928 5.426273 2.682544 2.081217 6.261226 1.098806 1.790594 1.797684 0.000000 2.348429 3.667396 4.054935 4.837139 2.658031 5.130389 5.874688 1.423231 7.111813 7.168431 7.858959 7.491741 0.000000 2.660556 4.027462 4.216579 5.157534 2.671073 5.551400 6.053336 2.082677 7.293030 7.281398 7.956954 7.816691 1.098856 0.000000 2.665260 4.061264 4.666734 4.984800 2.665812 5.017951 6.146859 2.081654 7.253746 7.188209 8.099512 7.567351 1.098737 1.790215 0.000000 3.231907 4.351451 4.656024 5.638702 3.720588 5.968256 6.657159 2.022958 7.941843 8.090136 8.665869 8.261673 1.094675 1.798305 1.798041 0.000000 4.879754 3.772016 4.099272 4.096529 5.930605 4.446173 4.512494 4.879506 5.281600 6.100650 5.828425 4.840199 6.180845 6.954421 6.506004 6.314196 0.000000 5.138232 3.779282 4.008254 3.644980 6.056378 4.040321 3.695940 5.482447 4.206158 5.130136 4.634193 3.675035 6.867287 7.510928 7.178470 7.185081 1.457115 0.000000 4.499016 3.032263 3.094290 2.887955 5.377741 3.547650 2.737746 4.990375 3.425140 4.391947 3.790436 3.143120 6.407695 6.919836 6.793734 6.823215 2.127823 1.109571 0.000000 5.390534 4.346350 4.371761 5.007871 6.547239 5.580858 5.294307 5.137413 6.223614 7.110152 6.615331 5.928492 6.391460 7.111072 6.911147 6.335212 1.454275 2.453142 2.861023 0.000000 5.820486 4.993318 5.111033 5.769391 6.992605 6.238029 6.216749 5.347384 7.173910 8.004813 7.636131 6.849704 6.455988 7.264855 6.942171 6.234777 2.086388 3.361304 3.876218 1.100274 0.000000 6.335014 5.166821 5.087540 5.665896 7.469448 6.260468 5.740915 6.169139 6.525839 7.496724 6.779563 6.163508 7.450675 8.128335 7.987355 7.405068 2.073703 2.590266 3.106845 1.101392 1.759633 0.000000 4.086721 3.309550 3.946144 3.725961 5.084425 3.845223 4.528522 4.010252 5.369656 5.988202 6.119394 4.981643 5.198181 6.074828 5.367782 5.357785 1.390525 2.444428 2.856559 2.442311 2.660430 3.329328 0.000000 4.104929 3.372208 4.198590 3.384113 4.914205 3.185067 4.279874 4.288997 4.912459 5.412921 5.774563 4.417904 5.426946 6.290951 5.408550 5.748383 2.095239 2.620305 3.020823 3.403976 3.694500 4.161807 1.092029 0.000000 2.134370 1.109653 1.786411 2.103179 3.209544 2.752769 2.966927 2.441611 4.189202 4.715169 4.902336 4.272429 3.841807 4.442359 4.221305 4.307929 2.773952 3.078148 2.585718 3.381574 3.953428 4.280935 2.243692 2.499808 0.000000 5.624549 4.371743 4.847679 3.760406 6.342370 3.724860 3.879654 6.156059 3.938058 4.715355 4.509574 3.088631 7.473141 8.149966 7.578057 7.905812 2.506576 1.522622 2.156224 3.796535 4.524413 3.920343 2.974692 2.563808 3.797439 0.000000 4.968505 3.866935 4.534808 3.079406 5.556210 2.782985 3.451367 5.612719 3.498374 4.084742 4.289187 2.678912 6.858911 7.529170 6.848017 7.387948 2.902038 2.192612 2.487412 4.302577 4.966682 4.658170 2.862847 2.125772 3.411355 1.099637 0.000000 6.262917 4.931580 5.283121 4.106044 6.891670 4.110929 3.893633 6.930626 3.618470 4.444453 4.001504 2.671993 8.271537 8.861621 8.396268 8.771170 3.426993 2.152673 2.512194 4.560788 5.388807 4.499034 4.029351 3.617409 4.539298 1.099826 1.771666 0.000000 6.382811 5.232370 5.769988 4.718326 7.125684 4.544978 4.956289 6.781088 4.984327 5.699343 5.564675 4.071521 8.042083 8.811847 8.085823 8.385736 2.724576 2.173404 3.080479 3.990947 4.514100 4.035937 3.157746 2.743699 4.521462 1.100452 1.786320 1.781976 0.000000 4.732274 3.755987 3.462865 4.719363 5.911006 5.547620 4.914208 4.420348 6.064589 6.926638 6.364643 6.042821 5.666323 6.215491 6.378347 5.613189 2.511307 3.174393 3.020638 1.529372 2.163728 2.165124 3.150274 4.104669 3.019365 4.637625 4.975810 5.289921 5.110716 0.000000 5.577484 4.712692 4.286303 5.750017 6.756025 6.621341 5.870548 5.120730 7.029955 7.912939 7.236925 7.046266 6.244696 6.734613 7.047584 6.046056 3.446621 4.122773 4.004201 2.172835 2.495845 2.492545 4.128897 5.134336 4.045407 5.616887 6.033305 6.221169 6.023514 1.100011 0.000000 4.620171 3.438159 2.940344 4.233183 5.721348 5.193460 4.164067 4.588524 5.285946 6.197626 5.458930 5.356565 5.915811 6.332062 6.638287 6.036490 2.800163 2.931301 2.457758 2.185329 3.088422 2.534738 3.556331 4.325943 2.946712 4.402505 4.752320 4.866627 5.064150 1.100654 1.778706 0.000000 3.887454 3.180566 2.994228 4.382653 5.086731 5.175334 4.815488 3.399611 6.084878 6.819198 6.511207 6.149347 4.592544 5.172407 5.327064 4.512490 2.810804 3.640625 3.393045 2.182408 2.526198 3.087686 2.935031 3.877216 2.451919 4.956950 5.063124 5.711306 5.458342 1.100744 1.781253 1.780395 0.000000 4.466521 4.120085 4.740255 4.847606 5.480784 4.926043 5.786623 3.954601 6.736354 7.277450 7.510458 6.414851 4.863267 5.863549 5.008858 4.747852 2.510620 3.833185 4.242167 2.939373 2.581739 3.928408 1.493949 2.221392 3.065978 4.401629 4.266463 5.478459 4.390184 3.557576 4.301765 4.294844 3.095920 0.000000 4.367125 4.110891 4.533046 5.124884 5.467811 5.416061 5.997817 3.609656 7.104686 7.682167 7.799818 6.920320 4.470275 5.421892 4.823731 4.183089 2.882716 4.241706 4.486978 2.796775 2.331032 3.849628 2.178657 3.092098 3.105884 5.095811 5.028826 6.120631 5.202730 3.036546 3.609086 3.915229 2.416471 1.103507 0.000000 4.214615 4.197118 4.978051 4.879839 5.078350 4.769111 5.990759 3.681582 6.915478 7.302203 7.789110 6.630577 4.370076 5.431118 4.305171 4.299216 3.405761 4.573112 4.887645 3.991191 3.672393 4.996778 2.129229 2.419171 3.288752 4.910029 4.539946 5.988520 4.913901 4.451856 5.220998 5.112532 3.813775 1.099099 1.771636 0.000000 5.573176 5.178538 5.768284 5.808890 6.570500 5.818442 6.688772 5.036752 7.542546 8.122910 8.295285 7.104856 5.868206 6.892303 5.971294 5.651906 2.862989 4.237411 4.864084 3.171937 2.535085 3.980842 2.181065 2.812308 4.100351 4.715749 4.732108 5.796814 4.448848 4.108729 4.712281 4.934533 3.848005 1.109442 1.774297 1.777786 0.000000 6.094015 4.691241 4.735092 4.589832 7.040667 5.061354 4.414645 6.383570 4.818992 5.827118 5.035585 4.276799 7.779142 8.393826 8.164078 8.031776 2.065120 1.100998 1.765214 2.537926 3.475214 2.188147 3.330584 3.629240 4.021228 2.147928 3.079148 2.407865 2.556172 3.341922 4.084271 3.046302 4.081419 4.573410 4.882066 5.433640 4.812295 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4479,.1642,-.1423;-1.0965,-.3561,-.5619;-1.0423,-.3673,-1.6593;-.76,-1.7022,.0169;-3.3936,-.5086,.1815;-.8431,-1.9822,1.1876;-.282,-2.5338,-.906;-2.4759,1.4935,-.2097;.165,-3.8078,-.4538;-.6526,-4.3536,.0364;.4992,-4.3479,-1.3452;.9982,-3.6948,.2536;-3.712,2.1289,.0969;-4.5008,1.7958,-.5919;-4.0169,1.9042,1.1283;-3.5396,3.2037,-.0191;2.3544,.9514,.2188;2.6552,-.4351,-.1134;1.8844,-.8642,-.7864;2.6047,1.9039,-.8512;2.6756,2.9124,-.417;3.5983,1.6814,-1.2712;1.3052,1.2056,1.0952;1.1367,.4258,1.8408;-.3216,.3446,-.1879;2.8265,-1.3506,1.0912;1.875,-1.5535,1.6036;3.2315,-2.3173,.7579;3.5299,-.9159,1.8173;1.5597,1.8968,-1.9678;1.8256,2.6271,-2.7462;1.4888,.9069,-2.4438;.5634,2.1587,-1.5798;.9315,2.6049,1.4616;.5977,3.2053,.598;.1015,2.5855,2.1817;1.7637,3.1657,1.9348;3.5924,-.4285,-.6912; 0.4956020 0.3954767 0.2657749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9893,-1.4248,-.3545;-.6303,-.9003,-.7431;-.6186,-.7019,-1.8238;.5036,-1.8011,-.3391;-2.2806,-2.5839,-.2014;.6569,-2.2497,.7703;1.3689,-1.9866,-1.3335;-2.8573,-.4228,-.2321;2.5374,-2.7435,-1.0359;2.2688,-3.7507,-.6893;3.1075,-2.804,-1.9684;3.1339,-2.2427,-.2608;-4.2039,-.7696,.0711;-4.6258,-1.4114,-.7148;-4.2601,-1.2961,1.0339;-4.7572,.1734,.1249;1.2308,2.1462,.4723;2.3306,1.3379,-.0377;1.9827,.6316,-.8195;.7792,3.1987,-.424;.2107,3.939,.1586;1.6715,3.7245,-.7987;.2919,1.5353,1.2962;.6838,.7158,1.9024;-.4645,.0619,-.2159;3.091,.5614,1.0289;2.5055,-.2749,1.4376;4.0043,.1368,.5873;3.3856,1.2212,1.8589;-.0658,2.7128,-1.6025;-.3541,3.5598,-2.2424;.4893,1.9938,-2.2241;-.9861,2.2198,-1.2535;-.8698,2.3022,1.8386;-1.5408,2.688,1.052;-1.4717,1.6471,2.484;-.5642,3.1755,2.4508;3.0269,2.0272,-.5399; 0.000000 1.507619 0.000000 2.135455 1.098813 0.000000 2.521191 1.503457 2.161384 0.000000 1.204943 2.418987 2.989391 2.895449 0.000000 2.991399 2.401749 3.279016 1.206513 3.112110 0.000000 3.542804 2.350637 2.416739 1.331155 3.867465 2.236588 0.000000 1.331289 2.334200 2.761041 3.634090 2.236924 4.085602 4.638867 0.000000 4.763933 3.676712 3.840507 2.347411 4.892422 2.653802 1.423786 5.927501 0.000000 4.863487 4.066042 4.349589 2.653229 4.721940 2.642292 2.082530 6.128682 1.098479 0.000000 5.521275 4.370011 4.280578 3.231222 5.674750 3.716611 2.023386 6.653108 1.094618 1.798806 0.000000 5.188912 4.025399 4.347145 2.668248 5.425567 2.682996 2.081257 6.261534 1.098801 1.790578 1.797696 0.000000 2.348375 3.667498 4.055861 4.836608 2.657993 5.129070 5.874520 1.423236 7.111114 7.166665 7.858458 7.491539 0.000000 2.660962 4.028084 4.217922 5.157810 2.671672 5.551121 6.053849 2.082738 7.293091 7.280629 7.957024 7.817211 1.098857 0.000000 2.664656 4.060670 4.666860 4.983189 2.665018 5.015508 6.145394 2.081584 7.251537 7.184701 8.097410 7.565839 1.098743 1.790189 0.000000 3.231884 4.351666 4.657419 5.638214 3.720557 5.966620 6.657397 2.022973 7.941510 8.088620 8.666029 8.261640 1.094671 1.798344 1.798044 0.000000 4.879016 3.771218 4.099243 4.094948 5.929429 4.443265 4.512254 4.879383 5.281291 6.099254 5.829573 4.839613 6.180534 6.954486 6.504949 6.314114 0.000000 5.137545 3.778097 4.006039 3.644434 6.055629 4.040399 3.695435 5.481978 4.206790 5.130501 4.635321 3.676317 6.866831 7.510523 7.177941 7.184629 1.457118 0.000000 4.496867 3.029921 3.090840 2.887330 5.375649 3.547881 2.737916 4.988212 3.427317 4.393613 3.793258 3.146301 6.405522 6.917829 6.791381 6.821093 2.127935 1.109534 0.000000 5.389445 4.346298 4.373533 5.008120 6.546048 5.579153 5.297408 5.135774 6.227079 7.112242 6.621096 5.931290 6.389372 7.109928 6.908173 6.332830 1.454314 2.453376 2.862645 0.000000 5.820147 4.993940 5.114281 5.769102 6.991807 6.234902 6.219398 5.347069 7.176164 8.005423 7.640937 6.850859 6.455102 7.265110 6.939817 6.233866 2.086377 3.361324 3.877541 1.100288 0.000000 6.333531 5.166216 5.088020 5.666292 7.468043 6.259543 5.744025 6.166928 6.530016 7.499782 6.786086 6.167213 7.448093 8.126494 7.984234 7.402084 2.073721 2.590234 3.108491 1.101386 1.759632 0.000000 4.085442 3.307729 3.945644 3.721605 5.082168 3.838731 4.525357 4.010881 5.365565 5.982635 6.116727 4.977326 5.198636 6.075393 5.367118 5.359083 1.390536 2.444277 2.855076 2.442071 2.660614 3.329318 0.000000 4.101404 3.367100 4.194114 3.375181 4.909387 3.174391 4.271283 4.288560 4.902754 5.401793 5.766006 4.408528 5.426765 6.290151 5.407746 5.749581 2.095391 2.619739 3.017153 3.403875 3.695118 4.162150 1.092048 0.000000 2.134166 1.109605 1.786699 2.103120 3.209219 2.752080 2.967588 2.441482 4.189812 4.714974 4.903434 4.273321 3.841529 4.442503 4.220510 4.307648 2.773421 3.077704 2.584066 3.380745 3.953252 4.279738 2.242637 2.496708 0.000000 5.627448 4.373150 4.847077 3.761319 6.345148 3.727470 3.878032 6.159582 3.936062 4.714122 4.506670 3.086779 7.476915 8.153535 7.582076 7.909538 2.506327 1.522655 2.156329 3.796119 4.523400 3.919091 2.975640 2.565435 3.800021 0.000000 4.973697 3.870405 4.536380 3.081198 5.561050 2.786129 3.449791 5.618679 3.494755 4.081807 4.284787 2.674216 6.865036 7.535222 6.854119 7.393980 2.901509 2.192713 2.487910 4.302556 4.965796 4.657379 2.863002 2.125178 3.415922 1.099656 0.000000 6.264964 4.932110 5.280899 4.107211 6.893880 4.115152 3.891566 6.933017 3.617050 4.444659 3.998026 2.671906 8.274285 8.864035 8.399590 8.773786 3.426905 2.152767 2.512176 4.560662 5.388129 4.498201 4.029935 3.618163 4.541050 1.099817 1.771734 0.000000 6.386727 5.234366 5.770054 4.719279 7.129518 4.547312 4.954676 6.785910 4.981804 5.697439 5.561263 4.068778 8.047376 8.816813 8.091575 8.391016 2.724255 2.173359 3.080507 3.989434 4.511886 4.033193 3.160078 2.749032 4.524582 1.100460 1.786163 1.782056 0.000000 4.730377 3.756512 3.466190 4.721783 5.909578 5.547875 4.920853 4.416121 6.072030 6.932596 6.374855 6.049366 5.661427 6.212069 6.372836 5.607201 2.511327 3.175205 3.023329 1.529353 2.163707 2.165187 3.149107 4.102947 3.018012 4.638701 4.977961 5.291200 5.110578 0.000000 5.575285 4.713432 4.290357 5.752999 6.754410 6.621856 5.878522 5.115508 7.039085 7.920533 7.249522 7.054175 6.238368 6.730044 7.040614 6.038088 3.446643 4.123756 4.007380 2.172809 2.495524 2.492912 4.127672 5.132731 4.043973 5.617794 6.035272 6.222504 6.022831 1.100006 0.000000 4.617941 3.438406 2.941834 4.237270 5.720056 5.196352 4.172568 4.583420 5.296155 6.206566 5.471686 5.366210 5.910218 6.327492 6.632803 6.029657 2.800613 2.932764 2.461402 2.185425 3.088487 2.534694 3.555511 4.324263 2.945242 4.404778 4.756058 4.869051 5.065175 1.100672 1.778748 0.000000 3.885594 3.181549 2.999467 4.384414 5.085144 5.174207 4.821444 3.395337 6.090806 6.823487 6.519782 6.154165 4.587585 5.169462 5.320992 4.506531 2.810396 3.640977 3.394748 2.182304 2.526301 3.087675 2.933103 3.874360 2.450563 4.958022 5.065301 5.712438 5.458566 1.100742 1.781217 1.780401 0.000000 4.466961 4.120490 4.743506 4.844153 5.479635 4.918562 5.785157 3.957727 6.732890 7.271808 7.509039 6.410374 4.865857 5.866691 5.008949 4.751863 2.510684 3.833148 4.241816 2.939777 2.582465 3.928898 1.493987 2.221343 3.066654 4.401539 4.265585 5.478326 4.390598 3.557519 4.301385 4.295076 3.095415 0.000000 4.369688 4.114196 4.540000 5.125040 5.469099 5.412002 6.000673 3.613720 7.105787 7.681227 7.803245 6.920018 4.473192 5.426198 4.823685 4.186615 2.882849 4.242353 4.488370 2.796697 2.330461 3.849409 2.178761 3.092108 3.108389 5.096596 5.029870 6.121463 5.203002 3.036807 3.608485 3.916068 2.417066 1.103506 0.000000 4.214489 4.196575 4.980237 4.874613 5.076172 4.759508 5.987171 3.685333 6.909463 7.293675 7.784938 6.623850 4.373542 5.434627 4.305891 4.304850 3.405792 4.572959 4.886413 3.991310 3.673017 4.997110 2.129239 2.418989 3.288932 4.910570 4.539524 5.988775 4.915815 4.451016 5.219802 5.111936 3.812235 1.099090 1.771687 0.000000 5.573491 5.178571 5.771440 5.804377 6.568987 5.809362 6.686240 5.040244 7.537445 8.115386 8.292521 7.098296 5.871500 6.896162 5.971823 5.657142 2.862873 4.236713 4.863449 3.173314 2.537262 3.982333 2.180965 2.812208 4.100744 4.713365 4.728172 5.794692 4.446448 4.109947 4.713585 4.935690 3.848824 1.109437 1.774260 1.777824 0.000000 6.092015 4.688973 4.731326 4.589431 7.038917 5.062125 4.414655 6.381285 4.821322 5.829305 5.038563 4.280291 7.776889 8.391508 8.162138 8.029316 2.065132 1.100984 1.765231 2.537380 3.474759 2.187422 3.330669 3.629711 4.019544 2.147890 3.079236 2.408148 2.555825 3.341280 4.083942 3.045830 4.080505 4.573527 4.882024 5.433751 4.812412 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4477,.1633,-.1434;-1.0962,-.3565,-.5631;-1.0422,-.3689,-1.6605;-.7589,-1.7018,.0172;-3.3927,-.5102,.1812;-.8411,-1.9801,1.1883;-.2817,-2.5348,-.905;-2.4767,1.4925,-.211;.1653,-3.8082,-.4512;-.652,-4.3528,.041;.498,-4.35,-1.3422;.9995,-3.6946,.2549;-3.7129,2.1271,.0967;-4.502,1.7941,-.5917;-4.0169,1.9014,1.1282;-3.5411,3.202,-.0185;2.3536,.9515,.2179;2.655,-.4336,-.1195;1.8826,-.8617,-.7912;2.6024,1.9083,-.8488;2.6738,2.9151,-.4106;3.5954,1.6875,-1.271;1.3043,1.2018,1.0954;1.1349,.4181,1.8368;-.3218,.345,-.1895;2.8315,-1.352,1.082;1.8821,-1.557,1.5976;3.2361,-2.3176,.7449;3.537,-.9184,1.8067;1.5556,1.9057,-1.9638;1.8199,2.6397,-2.7392;1.4845,.918,-2.4442;.5599,2.1654,-1.573;.9315,2.5993,1.4692;.5983,3.2047,.6088;.1013,2.5766,2.1891;1.764,3.1569,1.9455;3.5903,-.4241,-.7003; 0.4956858 0.3955749 0.2657734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.989,-1.4247,-.3544;-.6296,-.8998,-.7411;-.6174,-.699,-1.8213;.5039,-1.8018,-.3388;-2.2807,-2.584,-.2033;.6568,-2.2529,.7697;1.3694,-1.9854,-1.3334;-2.8568,-.4227,-.2311;2.5379,-2.7429,-1.0369;2.2692,-3.7513,-.6939;3.1089,-2.8003,-1.969;3.1333,-2.2444,-.2596;-4.2038,-.7696,.0704;-4.6251,-1.41,-.7169;-4.261,-1.2976,1.0323;-4.7568,.1735,.1252;1.2308,2.1465,.4722;2.3304,1.3376,-.0375;1.9823,.6318,-.8196;.7789,3.1981,-.425;.2109,3.9391,.1572;1.6711,3.7233,-.8007;.2924,1.5365,1.2974;.685,.7185,1.9052;-.4638,.0612,-.2118;3.09,.5605,1.029;2.5041,-.2758,1.4371;4.0034,.1357,.5876;3.3846,1.2198,1.8594;-.0669,2.7111,-1.6024;-.3558,3.5576,-2.2427;.4879,1.9918,-2.2239;-.9868,2.2182,-1.2525;-.8693,2.3041,1.8389;-1.5406,2.6883,1.0518;-1.4708,1.6498,2.4856;-.5638,3.1785,2.4495;3.0273,2.0267,-.5394; 0.000000 1.507605 0.000000 2.135354 1.098812 0.000000 2.521291 1.503453 2.161353 0.000000 1.204932 2.419013 2.989596 2.895504 0.000000 2.991648 2.401763 3.279005 1.206512 3.112122 0.000000 3.542805 2.350629 2.416680 1.331154 3.867602 2.236572 0.000000 1.331311 2.334113 2.760471 3.634282 2.236956 4.086210 4.638751 0.000000 4.764055 3.676684 3.840446 2.347397 4.892717 2.653756 1.423786 5.927559 0.000000 4.864153 4.066483 4.349711 2.653811 4.722718 2.643258 2.082534 6.129390 1.098484 0.000000 5.521597 4.369971 4.280533 3.231228 5.675595 3.716592 2.023392 6.653099 1.094618 1.798795 0.000000 5.188357 4.024899 4.346895 2.667603 5.424927 2.681884 2.081250 6.261105 1.098802 1.790572 1.797723 0.000000 2.348411 3.667438 4.055343 4.836871 2.658078 5.129826 5.874458 1.423235 7.111309 7.167547 7.858695 7.491162 0.000000 2.660974 4.027993 4.217465 5.157826 2.671779 5.551530 6.053529 2.082723 7.292991 7.280994 7.957144 7.816571 1.098856 0.000000 2.664738 4.060725 4.666552 4.983756 2.665122 5.016600 6.145738 2.081613 7.252229 7.186261 8.098210 7.565763 1.098743 1.790183 0.000000 3.231917 4.351568 4.656707 5.638482 3.720637 5.967486 6.657246 2.022974 7.941618 8.089465 8.665998 8.261306 1.094672 1.798339 1.798039 0.000000 4.878940 3.770057 4.095488 4.095759 5.929968 4.446655 4.511280 4.878969 5.281328 6.100961 5.827289 4.840965 6.180660 6.953786 6.506587 6.313919 0.000000 5.136959 3.776652 4.002430 3.644595 6.055485 4.042844 3.693930 5.481231 4.206287 5.131438 4.632370 3.677621 6.866478 7.509390 7.178840 7.184100 1.457128 0.000000 4.496343 3.028926 3.087566 2.887802 5.375350 3.550276 2.736635 4.987577 3.427044 4.394251 3.790686 3.148160 6.405044 6.916513 6.791989 6.820514 2.127898 1.109522 0.000000 5.388518 4.344692 4.368801 5.008176 6.545398 5.581700 5.295475 5.134769 6.226097 7.112447 6.617659 5.932232 6.388666 7.107956 6.909047 6.332055 1.454310 2.453302 2.861806 0.000000 5.819926 4.992813 5.110024 5.769721 6.992029 6.238171 6.217972 5.346665 7.175673 8.006410 7.637955 6.851991 6.455159 7.263905 6.941658 6.233718 2.086351 3.361236 3.876913 1.100285 0.000000 6.332218 5.164262 5.082830 5.665872 7.466915 6.261754 5.741370 6.165671 6.528318 7.499203 6.781507 6.167982 7.447097 8.124045 7.984896 7.401117 2.073721 2.590053 3.107163 1.101390 1.759643 0.000000 4.086821 3.307738 3.943543 3.723722 5.084434 3.843291 4.525961 4.011548 5.367000 5.986093 6.116343 4.978957 5.199996 6.076336 5.369938 5.359778 1.390538 2.444385 2.855880 2.442114 2.660640 3.329347 0.000000 4.104769 3.368950 4.194316 3.379386 4.913983 3.181113 4.274075 4.290706 4.906227 5.407776 5.767757 4.411303 5.429641 6.293087 5.411939 5.751411 2.095356 2.620136 3.019166 3.403911 3.694878 4.162061 1.092055 0.000000 2.134145 1.109617 1.786670 2.103202 3.209100 2.752155 2.967689 2.441549 4.189795 4.715585 4.903116 4.272883 3.841567 4.442567 4.220500 4.307719 2.772711 3.076894 2.584306 3.380748 3.953367 4.279612 2.241841 2.496620 0.000000 5.625902 4.370496 4.843074 3.760195 6.344303 3.728611 3.875885 6.157846 3.935133 4.715219 4.503656 3.086992 7.475803 8.151932 7.582166 7.908201 2.506387 1.522640 2.156245 3.796354 4.523743 3.919742 2.975066 2.564552 3.797122 0.000000 4.971629 3.867054 4.532133 3.079494 5.559893 2.786869 3.447578 5.616370 3.494121 4.083559 4.282605 2.673980 6.863481 7.533362 6.853737 7.392154 2.901672 2.192717 2.487752 4.302502 4.966086 4.657711 2.862735 2.125298 3.411836 1.099654 0.000000 6.263428 4.929743 5.277411 4.105887 6.892838 4.115554 3.889295 6.931404 3.615650 4.445000 3.994468 2.671947 8.273147 8.862379 8.399497 8.772506 3.426916 2.152729 2.512154 4.560818 5.388331 4.498637 4.029553 3.617708 4.538734 1.099813 1.771734 0.000000 6.385099 5.231546 5.765871 4.718080 7.128703 4.548345 4.952532 6.784029 4.980808 5.698656 5.558170 4.068596 8.046243 8.815250 8.091733 8.389599 2.724301 2.173369 3.080452 3.990223 4.512705 4.034819 3.158739 2.746163 4.521281 1.100462 1.786147 1.782049 0.000000 4.728284 3.754587 3.461122 4.721080 5.907290 5.549049 4.918523 4.414165 6.070491 6.931420 6.371424 6.049907 5.659296 6.208472 6.371940 5.605320 2.511378 3.175278 3.022507 1.529359 2.163706 2.165163 3.149240 4.103529 3.018799 4.638479 4.976968 5.291118 5.110881 0.000000 5.572813 4.711481 4.285350 5.752127 6.751541 6.622837 5.876006 5.113171 7.037314 7.918880 7.245779 7.054771 6.235577 6.725512 7.039112 6.035586 3.446663 4.123931 4.006532 2.172787 2.495303 2.493030 4.127640 5.133093 4.044865 5.617859 6.034483 6.222735 6.023571 1.100007 0.000000 4.615476 3.436422 2.936667 4.236190 5.717146 5.196910 4.169873 4.581328 5.294234 6.204566 5.467939 5.366765 5.907760 6.323502 6.631367 6.027611 2.800918 2.933108 2.460685 2.185443 3.088486 2.534485 3.556021 4.325476 2.946465 4.404667 4.755026 4.869107 5.065615 1.100668 1.778739 0.000000 3.883525 3.179786 2.995007 4.383779 5.082919 5.175102 4.819584 3.393322 6.089580 6.822626 6.517187 6.154370 4.585436 5.166083 5.319898 4.504664 2.810256 3.640809 3.394100 2.182305 2.526474 3.087662 2.933067 3.874860 2.451360 4.957160 5.063611 5.711796 5.457991 1.100739 1.781211 1.780417 0.000000 4.468506 4.120444 4.741144 4.846221 5.482256 4.923215 5.785671 3.958505 6.734336 7.275429 7.508697 6.411944 4.867597 5.867893 5.012573 4.752756 2.510635 3.833195 4.242177 2.939522 2.582284 3.928771 1.493996 2.221280 3.065891 4.401393 4.265766 5.478228 4.389997 3.556985 4.300529 4.294889 3.094735 0.000000 4.369785 4.113199 4.536567 5.125859 5.469897 5.415123 5.999998 3.613347 7.105970 7.683065 7.801762 6.920729 4.473569 5.425745 4.825800 4.186528 2.882755 4.242140 4.488032 2.796535 2.330775 3.849394 2.178740 3.092133 3.107635 5.096124 5.029262 6.121029 5.202531 3.035991 3.607403 3.915409 2.416022 1.103499 0.000000 4.217427 4.197543 4.979399 4.877521 5.080465 4.764703 5.988799 3.687339 6.911875 7.298512 7.785934 6.625623 4.376759 5.437668 4.310997 4.306864 3.405759 4.573078 4.887230 3.991157 3.672878 4.997022 2.129242 2.418987 3.288357 4.910122 4.539477 5.988481 4.914475 4.450733 5.219163 5.112054 3.811841 1.099087 1.771713 0.000000 5.575142 5.178458 5.768662 5.806705 6.571978 5.814778 6.686768 5.040997 7.539168 8.119626 8.292046 7.100402 5.873408 6.897431 5.976032 5.658070 2.862794 4.236862 4.863740 3.172682 2.536410 3.981912 2.180977 2.811961 4.099947 4.714062 4.729578 5.795263 4.446910 4.108989 4.712145 4.935153 3.847800 1.109440 1.774258 1.777816 0.000000 6.091711 4.688044 4.728222 4.589630 7.038834 5.064317 4.413074 6.380986 4.820365 5.829503 5.034829 4.281514 7.776857 8.390554 8.163299 8.029222 2.065165 1.100990 1.765227 2.537849 3.474864 2.187702 3.330668 3.629553 4.019672 2.147901 3.079238 2.408036 2.555967 3.342508 4.085368 3.047498 4.081416 4.573474 4.882118 5.433710 4.812116 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4473,.1641,-.143;-1.0954,-.3558,-.561;-1.0396,-.3667,-1.6583;-.7597,-1.7021,.0179;-3.393,-.5091,.1798;-.8438,-1.982,1.1885;-.2815,-2.5341,-.9047;-2.4756,1.4935,-.2099;.1645,-3.8082,-.4519;-.654,-4.3537,.0371;.4997,-4.3484,-1.343;.9967,-3.6956,.2566;-3.712,2.1284,.0963;-4.5002,1.7962,-.5936;-4.0178,1.9024,1.1271;-3.5396,3.2034,-.0182;2.3542,.951,.2174;2.6546,-.4345,-.1196;1.882,-.8621,-.7915;2.6023,1.907,-.8501;2.6749,2.9139,-.4126;3.5946,1.6853,-1.2734;1.3062,1.2023,1.0961;1.1382,.4197,1.839;-.3213,.3448,-.1853;2.8298,-1.353,1.0821;1.88,-1.5572,1.5972;3.2339,-2.3188,.7452;3.5353,-.9198,1.8071;1.5542,1.9044,-1.9639;1.8178,2.6382,-2.7398;1.4822,.9166,-2.4441;.559,2.1645,-1.572;.9341,2.6004,1.4688;.5998,3.2048,.6082;.105,2.5786,2.19;1.7675,3.1583,1.9433;3.5901,-.4259,-.7001; 0.4956043 0.3956302 0.2657750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9892,-1.4249,-.3537;-.6299,-.8993,-.7399;-.618,-.6973,-1.82;.5039,-1.8015,-.3389;-2.2805,-2.5843,-.203;.6576,-2.2531,.7694;1.3686,-1.9848,-1.3342;-2.8573,-.4231,-.2303;2.5375,-2.7422,-1.0388;2.2692,-3.7511,-.6971;3.1084,-2.798,-1.9711;3.1327,-2.2444,-.2609;-4.2043,-.7705,.0705;-4.6252,-1.4107,-.7172;-4.2617,-1.2989,1.0322;-4.7576,.1725,.1255;1.2312,2.1466,.4723;2.331,1.3375,-.0367;1.9832,.6316,-.8189;.7794,3.1976,-.4255;.2116,3.9391,.1562;1.6717,3.7224,-.8016;.2927,1.5371,1.2978;.6852,.7197,1.9063;-.4642,.0611,-.2095;3.0898,.5603,1.0303;2.5037,-.2761,1.4379;4.0037,.1357,.5896;3.3837,1.2196,1.861;-.0664,2.71,-1.6027;-.3553,3.5562,-2.2434;.4883,1.9903,-2.2238;-.9864,2.2175,-1.2524;-.8693,2.305,1.8382;-1.5404,2.6883,1.0506;-1.4708,1.6514,2.4855;-.5641,3.1802,2.448;3.0282,2.0263,-.5383; 0.000000 1.507607 0.000000 2.135254 1.098815 0.000000 2.521357 1.503449 2.161356 0.000000 1.204923 2.419077 2.989859 2.895518 0.000000 2.992111 2.401757 3.279041 1.206523 3.112574 0.000000 3.542481 2.350618 2.416603 1.331142 3.867170 2.236579 0.000000 1.331327 2.334031 2.759846 3.634463 2.236965 4.086917 4.638474 0.000000 4.763918 3.676665 3.840377 2.347388 4.892508 2.653763 1.423793 5.927502 0.000000 4.864477 4.066909 4.350003 2.654365 4.722925 2.644214 2.082545 6.129831 1.098486 0.000000 5.521489 4.369921 4.280434 3.231221 5.675633 3.716614 2.023390 6.652864 1.094616 1.798780 0.000000 5.187839 4.024446 4.346486 2.667022 5.424213 2.680917 2.081252 6.260847 1.098802 1.790570 1.797746 0.000000 2.348432 3.667381 4.054756 4.837110 2.658111 5.130791 5.874081 1.423233 7.111241 7.167993 7.858460 7.490931 0.000000 2.660985 4.027894 4.216928 5.157786 2.671872 5.552243 6.052695 2.082712 7.292420 7.280831 7.956474 7.815865 1.098856 0.000000 2.664788 4.060782 4.666188 4.984302 2.665127 5.017941 6.145757 2.081633 7.252653 7.187284 8.098522 7.565941 1.098743 1.790185 0.000000 3.231936 4.351473 4.655919 5.638740 3.720666 5.968478 6.656903 2.022972 7.941580 8.089961 8.665673 8.261200 1.094672 1.798331 1.798035 0.000000 4.879380 3.769723 4.094112 4.095700 5.930384 4.446797 4.511148 4.879859 5.281079 6.101458 5.826074 4.840844 6.181884 6.954589 6.508243 6.315335 0.000000 5.137569 3.776862 4.002084 3.644607 6.055901 4.042500 3.694197 5.482288 4.206012 5.131645 4.631257 3.677339 6.867684 7.510220 7.180309 7.185513 1.457129 0.000000 4.497216 3.029566 3.087748 2.887734 5.375921 3.549770 2.736551 4.988913 3.426074 4.393728 3.788928 3.147081 6.406411 6.917484 6.793544 6.822090 2.127880 1.109522 0.000000 5.388682 4.343981 4.366675 5.007533 6.545501 5.581471 5.294366 5.135554 6.224819 7.111862 6.615212 5.931340 6.389828 7.108556 6.910656 6.333571 1.454310 2.453300 2.861534 0.000000 5.820315 4.992179 5.107840 5.769412 6.992490 6.238466 6.217132 5.347614 7.174806 8.006380 7.635856 6.851490 6.456656 7.264847 6.943729 6.235541 2.086361 3.361193 3.876748 1.100286 0.000000 6.332250 5.163508 5.080733 5.664996 7.466811 6.261197 5.739997 6.166380 6.526610 7.498097 6.778474 6.166802 7.448155 8.124480 7.986403 7.402590 2.073703 2.589881 3.106508 1.101390 1.759650 0.000000 4.087487 3.307497 3.942345 3.724218 5.085242 3.844189 4.526406 4.012481 5.367579 5.987609 6.116119 4.979419 5.201370 6.077414 5.371815 5.361174 1.390537 2.444431 2.856208 2.442135 2.660755 3.329365 0.000000 4.105984 3.369482 4.194206 3.380906 4.915395 3.182887 4.275767 4.291912 4.908102 5.410659 5.768936 4.412800 5.431213 6.294544 5.413964 5.752830 2.095350 2.620250 3.019840 3.403925 3.694895 4.162034 1.092050 0.000000 2.134141 1.109608 1.786711 2.103181 3.208957 2.751755 2.968087 2.441728 4.189993 4.716183 4.903189 4.272651 3.841706 4.442729 4.220539 4.307925 2.772788 3.077628 2.585791 3.380970 3.953415 4.279921 2.241272 2.496322 0.000000 5.626100 4.370491 4.842922 3.760403 6.344360 3.728137 3.877041 6.158337 3.936149 4.716586 4.504145 3.087966 7.476445 8.152319 7.583049 7.908977 2.506397 1.522643 2.156260 3.796442 4.523806 3.919903 2.974835 2.564208 3.797048 0.000000 4.971476 3.866665 4.531670 3.079518 5.559638 2.786298 3.448570 5.616510 3.495272 4.085230 4.283310 2.674990 6.863816 7.533446 6.854364 7.392611 2.901861 2.192679 2.487545 4.302585 4.966360 4.657823 2.862850 2.125580 3.411174 1.099647 0.000000 6.264118 4.930425 5.278206 4.106549 6.893324 4.115162 3.891173 6.932346 3.617176 4.446522 3.995660 2.673362 8.274149 8.863166 8.400644 8.773630 3.426896 2.152741 2.512371 4.560849 5.388266 4.498588 4.029459 3.617605 4.539346 1.099813 1.771720 0.000000 6.384818 5.231056 5.765204 4.718098 7.128353 4.547816 4.953609 6.783975 4.982079 5.700376 5.558956 4.069975 8.046383 8.815187 8.092132 8.389848 2.724123 2.173358 3.080442 3.990369 4.512702 4.035366 3.157895 2.744798 4.520547 1.100462 1.786193 1.782042 0.000000 4.728034 3.753565 3.458528 4.719832 5.906876 5.548262 4.916565 4.414654 6.068345 6.929778 6.368217 6.048245 5.660027 6.208601 6.372964 5.606514 2.511384 3.175481 3.022436 1.529357 2.163703 2.165157 3.149179 4.103609 3.019240 4.638541 4.976704 5.291368 5.110954 0.000000 5.572437 4.710388 4.282627 5.750750 6.750993 6.621986 5.873756 5.113536 7.034822 7.916831 7.242083 7.052912 6.236209 6.725476 7.040065 6.036750 3.446651 4.124104 4.006372 2.172760 2.495220 2.493044 4.127566 5.133134 4.045290 5.617974 6.034268 6.223001 6.023781 1.100009 0.000000 4.615023 3.435433 2.934325 4.234550 5.716373 5.195568 4.167463 4.581670 5.291489 6.202149 5.464191 5.364597 5.908171 6.323302 6.631958 6.028512 2.800973 2.933433 2.460610 2.185444 3.088484 2.534437 3.555982 4.325647 2.947239 4.404813 4.754624 4.869541 5.065871 1.100663 1.778754 0.000000 3.883322 3.178728 2.992345 4.382724 5.082649 5.174590 4.817876 3.393815 6.087841 6.821441 6.514592 6.152946 4.586215 5.166348 5.320925 4.505862 2.810230 3.641043 3.394325 2.182296 2.526493 3.087654 2.932951 3.874930 2.451589 4.957091 5.063242 5.712021 5.457710 1.100740 1.781203 1.780434 0.000000 4.468859 4.119687 4.739125 4.846564 5.483009 4.924439 5.785722 3.958997 6.734803 7.277014 7.508260 6.412425 4.868859 5.868831 5.014642 4.753979 2.510559 3.833176 4.242316 2.939327 2.582253 3.928694 1.493993 2.221331 3.064709 4.401297 4.266099 5.478185 4.389367 3.556471 4.299972 4.294415 3.094042 0.000000 4.369401 4.111684 4.533572 5.125287 5.469865 5.415515 5.998935 3.613281 7.105285 7.683368 7.800140 6.920231 4.474380 5.426092 4.827396 4.187551 2.882687 4.242022 4.487861 2.796440 2.331137 3.849431 2.178702 3.092113 3.106174 5.095900 5.029198 6.120870 5.202007 3.035294 3.606738 3.914640 2.414990 1.103500 0.000000 4.218254 4.197249 4.978056 4.878480 5.081846 4.766603 5.989510 3.688082 6.913097 7.300981 7.786403 6.626620 4.378372 5.439136 4.313494 4.308198 3.405723 4.573146 4.887659 3.991058 3.672880 4.996981 2.129259 2.419051 3.287204 4.909932 4.539776 5.988439 4.913493 4.450445 5.218808 5.111808 3.811437 1.099082 1.771746 0.000000 5.575548 5.177756 5.766529 5.807278 6.572887 5.816383 6.687037 5.041409 7.539985 8.121681 8.291789 7.101378 5.874642 6.898326 5.978254 5.659177 2.862596 4.236784 4.863748 3.172100 2.535747 3.981531 2.180976 2.812102 4.098866 4.714255 4.730454 5.795352 4.446682 4.108097 4.711090 4.934420 3.846756 1.109443 1.774240 1.777815 0.000000 6.092475 4.688447 4.728115 4.589597 7.039342 5.063839 4.413221 6.382271 4.819736 5.829229 5.033229 4.280986 7.778276 8.391571 8.164931 8.030917 2.065166 1.100988 1.765201 2.538020 3.474807 2.187665 3.330660 3.629483 4.020754 2.147926 3.079191 2.407908 2.556166 3.343171 4.086011 3.048457 4.082039 4.573384 4.882103 5.433672 4.811793 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4476,.1636,-.1423;-1.0952,-.3555,-.5599;-1.0389,-.3655,-1.6572;-.7592,-1.7021,.0181;-3.393,-.5101,.1803;-.8429,-1.9826,1.1886;-.2813,-2.5335,-.9051;-2.4766,1.493,-.2094;.1653,-3.8077,-.4531;-.6531,-4.3543,.0349;.5015,-4.3469,-1.3444;.997,-3.6951,.2561;-3.7134,2.1273,.0961;-4.5011,1.7945,-.5941;-4.0196,1.9012,1.1268;-3.5415,3.2023,-.0185;2.3544,.9514,.2172;2.655,-.4343,-.1188;1.8828,-.8624,-.7906;2.6019,1.9066,-.8511;2.6748,2.9139,-.4144;3.5941,1.6846,-1.2747;1.3066,1.2032,1.096;1.1391,.4213,1.8397;-.3216,.3452,-.1832;2.83,-1.3519,1.0836;1.88,-1.5563,1.5982;3.2349,-2.3177,.7476;3.5349,-.9179,1.8088;1.5534,1.9032,-1.9645;1.8167,2.6365,-2.7409;1.4813,.9151,-2.444;.5584,2.1635,-1.5724;.9342,2.6016,1.4673;.5992,3.2048,.6062;.1055,2.5803,2.189;1.7676,3.1604,1.9407;3.5907,-.426,-.699; 0.4956607 0.3955463 0.2657672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9897,-1.4251,-.3535;-.6311,-.8991,-.7412;-.6197,-.6988,-1.8216;.5035,-1.8,-.3392;-2.2802,-2.5846,-.2015;.6584,-2.2489,.7699;1.3674,-1.9852,-1.3349;-2.8584,-.4239,-.2305;2.5368,-2.7415,-1.0388;2.2692,-3.7497,-.6942;3.1068,-2.7996,-1.9715;3.1327,-2.2416,-.2627;-4.205,-.7719,.0716;-4.6261,-1.4129,-.7154;-4.2613,-1.2997,1.0336;-4.7588,.1708,.1264;1.2315,2.1462,.4725;2.3312,1.3369,-.0364;1.9834,.6305,-.8181;.7806,3.198,-.425;.2126,3.9392,.1568;1.6733,3.7228,-.8002;.2921,1.5363,1.2966;.6835,.7172,1.9036;-.4657,.0621,-.2122;3.0905,.5607,1.0311;2.5046,-.2756,1.4392;4.0043,.1359,.5905;3.3843,1.2206,1.8612;-.0647,2.7113,-1.603;-.3526,3.5579,-2.2436;.4901,1.9915,-2.224;-.9851,2.2191,-1.2535;-.8696,2.3042,1.8375;-1.5403,2.6888,1.0501;-1.4717,1.6502,2.4839;-.5641,3.1785,2.4484;3.0282,2.0256,-.5386; 0.000000 1.507617 0.000000 2.135290 1.098810 0.000000 2.521260 1.503469 2.161399 0.000000 1.204927 2.419039 2.989635 2.895406 0.000000 2.992206 2.401727 3.279078 1.206531 3.113137 0.000000 3.542126 2.350698 2.416699 1.331119 3.866313 2.236558 0.000000 1.331312 2.334081 2.760237 3.634303 2.236965 4.086550 4.638427 0.000000 4.763563 3.676730 3.840477 2.347372 4.891696 2.653731 1.423797 5.927344 0.000000 4.863895 4.066848 4.350253 2.654210 4.721930 2.643918 2.082545 6.129304 1.098485 0.000000 5.520980 4.370021 4.280555 3.231203 5.674365 3.716579 2.023397 6.652772 1.094616 1.798784 0.000000 5.187860 4.024566 4.346382 2.667135 5.424084 2.681140 2.081238 6.260906 1.098802 1.790585 1.797742 0.000000 2.348420 3.667420 4.055071 4.836918 2.658113 5.130509 5.873825 1.423237 7.110855 7.167192 7.858019 7.490915 0.000000 2.661106 4.027986 4.217135 5.157884 2.672129 5.552549 6.052503 2.082715 7.292218 7.280487 7.956016 7.816026 1.098858 0.000000 2.664652 4.060737 4.666320 4.983850 2.664884 5.017437 6.145099 2.081635 7.251785 7.185776 8.097530 7.565696 1.098740 1.790190 0.000000 3.231922 4.351533 4.656457 5.638509 3.720667 5.967889 6.656868 2.022973 7.941356 8.089251 8.665583 8.261187 1.094673 1.798324 1.798037 0.000000 4.879842 3.770414 4.096764 4.094045 5.930140 4.442299 4.511458 4.881291 5.279917 6.099090 5.826711 4.838130 6.183159 6.956211 6.508507 6.317142 0.000000 5.138113 3.777821 4.004905 3.643176 6.055651 4.038187 3.694819 5.483695 4.204889 5.129338 4.632193 3.674145 6.868861 7.511756 7.180469 7.187182 1.457125 0.000000 4.497427 3.030007 3.090344 2.885614 5.375408 3.545205 2.736524 4.990006 3.424302 4.391254 3.789244 3.142982 6.407361 6.918859 6.793465 6.823536 2.127907 1.109532 0.000000 5.390062 4.344976 4.369888 5.006381 6.546482 5.577777 5.295045 5.137909 6.224053 7.110419 6.616194 5.928534 6.392375 7.111672 6.912159 6.336650 1.454321 2.453369 2.862339 0.000000 5.821264 4.992781 5.110574 5.767980 6.993057 6.234442 6.217538 5.349572 7.173867 8.004572 7.636657 6.848776 6.458866 7.267605 6.944891 6.238370 2.086366 3.361260 3.877337 1.100291 0.000000 6.333857 5.164793 5.084400 5.664067 7.467998 6.257492 5.741104 6.168920 6.526081 7.496892 6.779997 6.163764 7.450907 8.127942 7.987984 7.405889 2.073724 2.590057 3.107789 1.101386 1.759648 0.000000 4.086515 3.306959 3.943310 3.721725 5.083569 3.839192 4.525640 4.012494 5.365831 5.984400 6.115760 4.977197 5.201177 6.077322 5.370860 5.361548 1.390535 2.444278 2.855240 2.442063 2.660757 3.329356 0.000000 4.102489 3.366873 4.192917 3.376277 4.910895 3.175543 4.273025 4.289711 4.904667 5.405210 5.766913 4.409812 5.428702 6.291860 5.410741 5.751168 2.095381 2.619728 3.017456 3.403861 3.695220 4.162173 1.092041 0.000000 2.134123 1.109562 1.786799 2.103064 3.208979 2.751199 2.968493 2.441671 4.190288 4.716077 4.903791 4.272934 3.841687 4.442678 4.220631 4.307844 2.773566 3.078788 2.586128 3.381146 3.953283 4.280332 2.241408 2.495319 0.000000 5.627480 4.372828 4.846568 3.760684 6.344728 3.725160 3.879172 6.160369 3.936415 4.714856 4.506325 3.086773 7.477961 8.154108 7.583538 7.910870 2.506323 1.522662 2.156350 3.796205 4.523432 3.919279 2.975399 2.565060 3.800066 0.000000 4.973329 3.869804 4.535772 3.080746 5.560334 2.783936 3.451304 5.618883 3.496063 4.083620 4.285583 2.675114 6.865499 7.535361 6.855001 7.394594 2.901811 2.192686 2.487611 4.302726 4.966183 4.657578 2.863260 2.125523 3.415238 1.099640 0.000000 6.265473 4.932676 5.281705 4.107043 6.893703 4.112751 3.893518 6.934299 3.617736 4.445102 3.998326 2.672112 8.275622 8.864938 8.401094 8.775481 3.426862 2.152788 2.512526 4.560663 5.387986 4.498093 4.029854 3.618042 4.542088 1.099819 1.771702 0.000000 6.386281 5.233422 5.768789 4.718557 7.128833 4.545202 4.955795 6.786072 4.982656 5.698866 5.561360 4.069532 8.047952 8.816982 8.092727 8.391774 2.723919 2.173324 3.080474 3.989495 4.511728 4.033774 3.159080 2.747635 4.523648 1.100459 1.786217 1.782056 0.000000 4.730441 3.754798 3.461864 4.719287 5.909255 5.545936 4.917290 4.417962 6.067886 6.929407 6.368997 6.045687 5.663871 6.213134 6.375918 5.610736 2.511355 3.175439 3.023259 1.529354 2.163713 2.165173 3.148882 4.102757 3.018827 4.638781 4.977731 5.291518 5.110581 0.000000 5.575222 4.711636 4.285862 5.750342 6.753961 6.619866 5.874511 5.117278 7.034396 7.916722 7.242870 7.050163 6.240871 6.731011 7.043807 6.041900 3.446651 4.124001 4.007276 2.172784 2.495403 2.492965 4.127420 5.132520 4.044735 5.617968 6.035115 6.222882 6.023021 1.100009 0.000000 4.617539 3.436764 2.937939 4.234146 5.718905 5.193554 4.168262 4.584883 5.291054 6.202124 5.464954 5.361775 5.911897 6.327817 6.634820 6.032491 2.800751 2.933183 2.461411 2.185425 3.088486 2.534587 3.555357 4.324161 2.946755 4.405021 4.755720 4.869653 5.065468 1.100664 1.778771 0.000000 3.885853 3.179816 2.995048 4.382389 5.085250 5.172928 4.818437 3.397267 6.087548 6.821279 6.515150 6.151110 4.590186 5.170817 5.324195 4.510075 2.810322 3.641159 3.394890 2.182281 2.526346 3.087651 2.932705 3.873995 2.450903 4.957865 5.064870 5.712661 5.458064 1.100741 1.781196 1.780431 0.000000 4.468025 4.119219 4.740164 4.844381 5.481575 4.919923 5.785074 3.959081 6.733214 7.273978 7.507948 6.410433 4.868815 5.868943 5.013799 4.754529 2.510603 3.833098 4.241805 2.939580 2.582513 3.928891 1.493980 2.221466 3.064563 4.401421 4.266055 5.478275 4.389787 3.556819 4.300587 4.294462 3.094405 0.000000 4.369979 4.112018 4.535377 5.124123 5.470174 5.412399 5.999084 3.614710 7.104556 7.681698 7.800532 6.918750 4.475980 5.427930 4.828315 4.189605 2.882885 4.242265 4.488079 2.796743 2.331134 3.849645 2.178716 3.092043 3.106089 5.096395 5.029925 6.121345 5.202379 3.035970 3.607616 3.915163 2.415721 1.103511 0.000000 4.216261 4.196046 4.977969 4.875965 5.079211 4.762167 5.988249 3.686786 6.911177 7.297439 7.785471 6.624968 4.376783 5.437579 4.311291 4.307173 3.405753 4.572986 4.886722 3.991247 3.673118 4.997144 2.129262 2.419055 3.286784 4.910298 4.539908 5.988693 4.914531 4.450649 5.219303 5.111655 3.811660 1.099081 1.771735 0.000000 5.574618 5.177326 5.767889 5.804792 6.571145 5.811069 6.686329 5.041543 7.538058 8.118016 8.291449 7.098823 5.874561 6.898488 5.977071 5.659852 2.862527 4.236538 4.863259 3.172530 2.536395 3.981863 2.180956 2.812628 4.098804 4.713539 4.729247 5.794734 4.446063 4.108700 4.712095 4.934678 3.847327 1.109442 1.774229 1.777827 0.000000 6.092703 4.688820 4.730287 4.587896 7.038905 5.059579 4.413458 6.383366 4.818394 5.826963 5.034053 4.277308 7.779297 8.392971 8.164989 8.032469 2.065166 1.100982 1.765197 2.537585 3.474716 2.187416 3.330669 3.629614 4.021073 2.147929 3.079181 2.407936 2.556129 3.342015 4.084730 3.046879 4.081129 4.573475 4.882130 5.433728 4.812052 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4483,.1616,-.1425;-1.0957,-.3559,-.5614;-1.0408,-.3669,-1.6587;-.7572,-1.7015,.0175;-3.3925,-.5133,.1814;-.8382,-1.9806,1.1885;-.2804,-2.5336,-.9056;-2.4791,1.4909,-.21;.1683,-3.8068,-.4529;-.6485,-4.3534,.0378;.5029,-4.347,-1.3442;1.0016,-3.6926,.2542;-3.7166,2.1236,.0967;-4.5044,1.7898,-.5928;-4.0215,1.8972,1.1277;-3.5461,3.1989,-.0181;2.3535,.9527,.2176;2.6553,-.4328,-.118;1.8831,-.8619,-.7893;2.6016,1.9081,-.8504;2.6733,2.9154,-.4136;3.5944,1.6868,-1.2729;1.3043,1.2037,1.095;1.1354,.421,1.8375;-.3226,.3461,-.1861;2.8317,-1.3497,1.0848;1.8821,-1.5548,1.5999;3.2373,-2.3153,.7491;3.5364,-.9146,1.8094;1.5542,1.9039,-1.9648;1.818,2.6372,-2.7413;1.483,.9157,-2.4441;.5587,2.1639,-1.5738;.931,2.6018,1.4667;.5968,3.2054,.6055;.1014,2.5798,2.1874;1.7636,3.1606,1.9414;3.5906,-.4239,-.6986; 0.4958666 0.3954266 0.2657803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9897,-1.4251,-.3538;-.6308,-.8991,-.7405;-.619,-.698,-1.8207;.5035,-1.8005,-.3388;-2.2805,-2.5846,-.2025;.6579,-2.2503,.7701;1.3677,-1.9852,-1.3342;-2.8583,-.4237,-.2306;2.5368,-2.742,-1.0383;2.2689,-3.7504,-.6948;3.1073,-2.7992,-1.9707;3.1324,-2.2428,-.2614;-4.2051,-.7716,.0706;-4.6259,-1.4119,-.717;-4.262,-1.3,1.0323;-4.7587,.1712,.1257;1.2315,2.1464,.4724;2.3312,1.3373,-.0368;1.9832,.6309,-.8185;.7801,3.198,-.4251;.2121,3.9392,.1568;1.6726,3.7229,-.8006;.2926,1.5365,1.297;.6843,.7177,1.9042;-.4654,.0617,-.2108;3.0908,.5609,1.0304;2.505,-.2754,1.4387;4.0045,.1362,.5895;3.3848,1.2208,1.8605;-.0654,2.7109,-1.6027;-.3538,3.5574,-2.2434;.4894,1.9913,-2.2238;-.9856,2.2185,-1.2529;-.8691,2.3043,1.8381;-1.5403,2.6883,1.0508;-1.4707,1.6504,2.485;-.5636,3.179,2.4484;3.028,2.026,-.5391; 0.000000 1.507617 0.000000 2.135266 1.098812 0.000000 2.521311 1.503464 2.161378 0.000000 1.204927 2.419060 2.989706 2.895470 0.000000 2.992308 2.401729 3.279065 1.206530 3.113196 0.000000 3.542141 2.350683 2.416644 1.331123 3.866404 2.236564 0.000000 1.331318 2.334063 2.760094 3.634369 2.236967 4.086741 4.638396 0.000000 4.763598 3.676715 3.840420 2.347370 4.891796 2.653733 1.423796 5.927361 0.000000 4.864027 4.066913 4.350201 2.654338 4.722107 2.644175 2.082539 6.129448 1.098486 0.000000 5.521051 4.369993 4.280488 3.231203 5.674595 3.716586 2.023392 6.652752 1.094616 1.798783 0.000000 5.187774 4.024483 4.346334 2.666999 5.423978 2.680880 2.081243 6.260860 1.098802 1.790586 1.797746 0.000000 2.348430 3.667410 4.054955 4.837005 2.658122 5.130735 5.873821 1.423236 7.110909 7.167381 7.858066 7.490875 0.000000 2.661170 4.028014 4.217061 5.157983 2.672250 5.552776 6.052504 2.082711 7.292264 7.280620 7.956093 7.815981 1.098858 0.000000 2.664609 4.060703 4.666202 4.983953 2.664791 5.017690 6.145136 2.081637 7.251901 7.186066 8.097656 7.565675 1.098739 1.790194 0.000000 3.231929 4.351513 4.656321 5.638578 3.720674 5.968102 6.656836 2.022971 7.941382 8.089423 8.665566 8.261143 1.094673 1.798319 1.798039 0.000000 4.880031 3.770225 4.095553 4.094655 5.930614 4.443911 4.511357 4.881240 5.280329 6.100047 5.826328 4.839118 6.183278 6.956038 6.509253 6.317022 0.000000 5.138234 3.777564 4.003551 3.643830 6.056087 4.039970 3.694646 5.483568 4.205391 5.130410 4.631702 3.675524 6.868900 7.511499 7.181125 7.186998 1.457125 0.000000 4.497429 3.029817 3.088991 2.886422 5.375657 3.546958 2.736561 4.989751 3.425048 4.392327 3.789046 3.144723 6.407181 6.918379 6.793812 6.823178 2.127899 1.109529 0.000000 5.389780 4.344678 4.368527 5.006875 6.546356 5.579124 5.294978 5.137345 6.224526 7.111178 6.615946 5.929787 6.391798 7.110674 6.912206 6.335867 1.454318 2.453346 2.862166 0.000000 5.821046 4.992502 5.109333 5.768431 6.993004 6.235728 6.217457 5.349074 7.174279 8.005331 7.636386 6.849850 6.458372 7.266705 6.945047 6.237636 2.086369 3.361260 3.877199 1.100289 0.000000 6.333537 5.164489 5.082943 5.664631 7.467843 6.259007 5.741057 6.168295 6.526681 7.497770 6.779754 6.165357 7.450236 8.126781 7.988000 7.404996 2.073719 2.590058 3.107603 1.101387 1.759648 0.000000 4.087241 3.307071 3.942672 3.722382 5.084600 3.840686 4.525670 4.013050 5.366148 5.985369 6.115485 4.977616 5.201993 6.077984 5.372215 5.362091 1.390535 2.444311 2.855424 2.442075 2.660719 3.329347 0.000000 4.103725 3.367204 4.192581 3.377103 4.912579 3.177352 4.273133 4.290743 4.904984 5.406419 5.766631 4.409925 5.430127 6.293238 5.412739 5.752245 2.095389 2.619804 3.017808 3.403874 3.695179 4.162164 1.092038 0.000000 2.134137 1.109565 1.786764 2.103090 3.208976 2.751247 2.968494 2.441699 4.190298 4.716225 4.903705 4.272904 3.841703 4.442723 4.220625 4.307844 2.773512 3.078702 2.586271 3.381314 3.953366 4.280533 2.241284 2.495095 0.000000 5.627727 4.372367 4.845187 3.760981 6.345437 3.726822 3.878531 6.160427 3.936390 4.715839 4.505234 3.087307 7.478364 8.154313 7.584603 7.911026 2.506352 1.522657 2.156325 3.796254 4.523547 3.919415 2.975321 2.564948 3.799497 0.000000 4.973656 3.869246 4.534482 3.080815 5.561198 2.785470 3.450482 5.619042 3.495736 4.084495 4.284408 2.674818 6.866084 7.535851 6.856207 7.394920 2.901816 2.192681 2.487607 4.302690 4.966220 4.657635 2.863189 2.125512 3.414374 1.099641 0.000000 6.265582 4.932162 5.280266 4.107261 6.894256 4.114290 3.892778 6.934225 3.617675 4.446063 3.997019 2.672918 8.275859 8.864955 8.401982 8.775492 3.426885 2.152779 2.512461 4.560703 5.388096 4.498232 4.029797 3.617974 4.541567 1.099818 1.771693 0.000000 6.386652 5.233000 5.767460 4.718812 7.129700 4.546771 4.955139 6.786282 4.982509 5.699789 5.560167 4.069756 8.048583 8.817416 8.094091 8.392141 2.724004 2.173332 3.080465 3.989695 4.512017 4.034077 3.158936 2.747285 4.523067 1.100458 1.786214 1.782058 0.000000 4.729654 3.754406 3.460493 4.719576 5.908458 5.546803 4.917241 4.416892 6.068285 6.929777 6.368902 6.046884 5.662597 6.211372 6.375143 5.609367 2.511347 3.175349 3.022972 1.529355 2.163714 2.165172 3.148980 4.102864 3.019230 4.638659 4.977478 5.291367 5.110624 0.000000 5.574209 4.711220 4.284556 5.750592 6.752855 6.620659 5.874502 5.115928 7.034856 7.917045 7.242877 7.051514 6.239143 6.728688 7.042599 6.040051 3.446640 4.123945 4.006998 2.172778 2.495367 2.492986 4.127474 5.132588 4.045149 5.617908 6.034905 6.222805 6.023148 1.100009 0.000000 4.616757 3.436457 2.936541 4.234526 5.718076 5.194469 4.168314 4.583870 5.291573 6.202492 5.464974 5.363211 5.910651 6.326050 6.634026 6.031206 2.800776 2.933097 2.461115 2.185425 3.088485 2.534548 3.555546 4.324380 2.947354 4.404855 4.755441 4.869435 5.065444 1.100665 1.778767 0.000000 3.884934 3.179344 2.993850 4.382438 5.084295 5.173388 4.818268 3.396092 6.087688 6.821377 6.514963 6.151814 4.588843 5.169087 5.323248 4.508710 2.810281 3.641003 3.394574 2.182286 2.526388 3.087655 2.932797 3.874081 2.451203 4.957616 5.064465 5.712374 5.457980 1.100741 1.781204 1.780430 0.000000 4.468645 4.119260 4.739603 4.844840 5.482469 4.921046 5.785056 3.959626 6.733430 7.274784 7.507679 6.410685 4.869668 5.869632 5.015192 4.755138 2.510601 3.833116 4.241875 2.939526 2.582413 3.928824 1.493976 2.221491 3.064391 4.401449 4.266080 5.478298 4.389841 3.556815 4.300509 4.294540 3.094441 0.000000 4.369821 4.111690 4.534537 5.124212 5.470141 5.412996 5.998859 3.614433 7.104580 7.682066 7.800174 6.918975 4.475816 5.427576 4.828567 4.189291 2.882937 4.242255 4.487990 2.796831 2.331283 3.849751 2.178711 3.092011 3.105838 5.096358 5.029765 6.121293 5.202483 3.035987 3.607596 3.915203 2.415711 1.103513 0.000000 4.217497 4.196436 4.977986 4.876504 5.080747 4.763140 5.988400 3.688130 6.911387 7.298298 7.785333 6.624898 4.378606 5.439330 4.313573 4.308756 3.405754 4.573022 4.886929 3.991248 3.673038 4.997104 2.129264 2.419042 3.286706 4.910232 4.539862 5.988639 4.914373 4.450801 5.219378 5.111916 3.811891 1.099081 1.771738 0.000000 5.575291 5.177355 5.767153 5.805394 6.572204 5.812546 6.686338 5.042054 7.538409 8.119087 8.291168 7.099304 5.875460 6.899177 5.978706 5.660435 2.862477 4.236569 4.863299 3.172258 2.536010 3.981569 2.180960 2.812763 4.098629 4.713799 4.729600 5.794974 4.446411 4.108454 4.711718 4.934533 3.847163 1.109442 1.774227 1.777820 0.000000 6.092756 4.688645 4.728976 4.588620 7.039229 5.061377 4.413421 6.383152 4.819081 5.828102 5.033679 4.279099 7.779177 8.392480 8.165516 8.032127 2.065163 1.100983 1.765193 2.537651 3.474765 2.187494 3.330668 3.629596 4.021200 2.147925 3.079182 2.407951 2.556116 3.342101 4.084866 3.046969 4.081151 4.573464 4.882206 5.433717 4.811958 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4482,.1623,-.1424;-1.0955,-.3556,-.5606;-1.0399,-.3661,-1.6579;-.7579,-1.7016,.0179;-3.3928,-.5123,.1808;-.8397,-1.9812,1.1888;-.2808,-2.5335,-.9052;-2.4785,1.4916,-.2097;.1671,-3.807,-.4529;-.6503,-4.3537,.0367;.5024,-4.3468,-1.3442;.9997,-3.6934,.255;-3.7159,2.1247,.0963;-4.5034,1.7915,-.5938;-4.0216,1.8981,1.1271;-3.5449,3.1999,-.0179;2.354,.9522,.2174;2.6553,-.4332,-.1188;1.8829,-.8619,-.79;2.6017,1.9078,-.8506;2.6736,2.9151,-.4135;3.5942,1.6865,-1.2736;1.3054,1.2032,1.0955;1.1368,.4204,1.8379;-.3224,.3459,-.1846;2.8319,-1.3507,1.0835;1.8823,-1.5557,1.5989;3.2371,-2.3162,.7473;3.5369,-.916,1.8081;1.5538,1.9041,-1.9645;1.8171,2.6375,-2.7408;1.4823,.916,-2.444;.5584,2.164,-1.5729;.9324,2.6012,1.4675;.5975,3.2049,.6066;.1034,2.5793,2.1889;1.7654,3.16,1.9416;3.5906,-.4243,-.6997; 0.4958260 0.3954157 0.2657559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9897,-1.4251,-.3537;-.6306,-.8991,-.74;-.6187,-.6974,-1.8201;.5035,-1.8008,-.3386;-2.2806,-2.5846,-.2028;.6577,-2.2513,.77;1.3678,-1.985,-1.3341;-2.8582,-.4237,-.2304;2.5369,-2.742,-1.0384;2.2689,-3.7507,-.6958;3.1077,-2.7985,-1.9707;3.1322,-2.2435,-.2609;-4.205,-.7715,.0705;-4.6258,-1.4116,-.7173;-4.2621,-1.3002,1.032;-4.7586,.1713,.1258;1.2315,2.1466,.4724;2.3311,1.3374,-.0369;1.983,.6312,-.8186;.78,3.198,-.4252;.2119,3.9392,.1566;1.6724,3.723,-.8008;.2928,1.5368,1.2973;.6846,.7182,1.9046;-.4652,.0615,-.2099;3.0906,.5608,1.0302;2.5047,-.2755,1.4384;4.0042,.136,.5892;3.3848,1.2205,1.8604;-.0654,2.7107,-1.6028;-.3539,3.557,-2.2435;.4895,1.9911,-2.2238;-.9856,2.2182,-1.253;-.8691,2.3046,1.8382;-1.5404,2.6881,1.0508;-1.4705,1.6508,2.4854;-.5638,3.1795,2.4481;3.028,2.0261,-.5391; 0.000000 1.507610 0.000000 2.135281 1.098814 0.000000 2.521335 1.503454 2.161383 0.000000 1.204929 2.419066 2.989840 2.895482 0.000000 2.992313 2.401727 3.279071 1.206528 3.113070 0.000000 3.542209 2.350675 2.416652 1.331133 3.866573 2.236568 0.000000 1.331318 2.334052 2.759954 3.634426 2.236963 4.086886 4.638402 0.000000 4.763664 3.676700 3.840424 2.347369 4.891944 2.653724 1.423793 5.927397 0.000000 4.864175 4.066958 4.350195 2.654429 4.722317 2.644345 2.082534 6.129600 1.098487 0.000000 5.521177 4.369976 4.280497 3.231207 5.674905 3.716583 2.023389 6.652774 1.094617 1.798781 0.000000 5.187700 4.024417 4.346350 2.666905 5.423891 2.680690 2.081249 6.260820 1.098802 1.790585 1.797747 0.000000 2.348424 3.667398 4.054867 4.837053 2.658104 5.130842 5.873859 1.423234 7.110976 7.167568 7.858163 7.490819 0.000000 2.661190 4.028033 4.217058 5.158003 2.672260 5.552793 6.052551 2.082713 7.292314 7.280713 7.956230 7.815911 1.098859 0.000000 2.664575 4.060658 4.666118 4.984010 2.664741 5.017801 6.145217 2.081631 7.252027 7.186373 8.097832 7.565607 1.098739 1.790197 0.000000 3.231927 4.351504 4.656181 5.638639 3.720659 5.968268 6.656841 2.022970 7.941426 8.089602 8.665593 8.261105 1.094673 1.798317 1.798041 0.000000 4.880114 3.770138 4.094776 4.095100 5.930856 4.445085 4.511246 4.881191 5.280543 6.100670 5.825959 4.839727 6.183300 6.955939 6.509550 6.316932 0.000000 5.138190 3.777355 4.002723 3.644146 6.056201 4.041000 3.694401 5.483412 4.205527 5.130925 4.631187 3.676216 6.868810 7.511295 7.181280 7.186822 1.457126 0.000000 4.497412 3.029715 3.088212 2.886891 5.375779 3.548035 2.736467 4.989594 3.425358 4.392867 3.788720 3.145679 6.407057 6.918130 6.793920 6.822969 2.127885 1.109530 0.000000 5.389717 4.344575 4.367644 5.007216 6.546372 5.580121 5.294766 5.137178 6.224614 7.111531 6.615446 5.930406 6.391641 7.110315 6.912331 6.335637 1.454312 2.453308 2.861943 0.000000 5.820906 4.992314 5.108379 5.768729 6.992964 6.236725 6.217227 5.348803 7.174372 8.005737 7.635905 6.850426 6.458118 7.266243 6.945116 6.237279 2.086365 3.361264 3.877003 1.100286 0.000000 6.333513 5.164455 5.082147 5.665038 7.467895 6.260075 5.740900 6.168155 6.526840 7.498169 6.779253 6.166155 7.450086 8.126419 7.988134 7.404765 2.073718 2.590101 3.107451 1.101388 1.759649 0.000000 4.087573 3.307138 3.942171 3.722975 5.085128 3.841981 4.525779 4.013218 5.366515 5.986234 6.115394 4.978094 5.202264 6.078202 5.372744 5.362199 1.390531 2.444322 2.855576 2.442079 2.660641 3.329329 0.000000 4.104306 3.367429 4.192365 3.377910 4.913437 3.178936 4.273485 4.291102 4.905581 5.407650 5.766793 4.410435 5.430621 6.293756 5.413477 5.752523 2.095394 2.619880 3.018186 3.403883 3.695099 4.162149 1.092036 0.000000 2.134146 1.109589 1.786718 2.103106 3.208957 2.751323 2.968438 2.441758 4.190243 4.716303 4.903568 4.272812 3.841735 4.442803 4.220573 4.307895 2.773460 3.078530 2.586307 3.381513 3.953422 4.280797 2.241131 2.494844 0.000000 5.627408 4.371757 4.844147 3.760830 6.345324 3.727459 3.877901 6.160045 3.936172 4.716216 4.504419 3.087461 7.478110 8.153982 7.584592 7.910700 2.506383 1.522652 2.156303 3.796305 4.523699 3.919602 2.975219 2.564803 3.798758 0.000000 4.973188 3.868420 4.533353 3.080459 5.560987 2.785975 3.449783 5.618514 3.495512 4.084972 4.283733 2.674736 6.865717 7.535443 6.856078 7.394474 2.901832 2.192687 2.487610 4.302653 4.966267 4.657738 2.863097 2.125491 3.413302 1.099645 0.000000 6.265168 4.931502 5.279214 4.106956 6.894014 4.114670 3.891989 6.933775 3.617250 4.446201 3.995946 2.672980 8.275516 8.864518 8.401861 8.775098 3.426902 2.152762 2.512393 4.560733 5.388237 4.498421 4.029711 3.617883 4.540862 1.099816 1.771691 0.000000 6.386391 5.232432 5.766463 4.718660 7.129642 4.547370 4.954514 6.785982 4.982215 5.700128 5.559274 4.069707 8.048431 8.817189 8.094186 8.391921 2.724106 2.173349 3.080465 3.989938 4.512408 4.034446 3.158785 2.746874 4.522346 1.100458 1.786208 1.782053 0.000000 4.729486 3.754315 3.459590 4.719743 5.908262 5.547472 4.916889 4.416713 6.068143 6.929721 6.368268 6.047295 5.662370 6.210883 6.375138 5.609162 2.511341 3.175168 3.022524 1.529359 2.163718 2.165172 3.149107 4.103006 3.019720 4.638456 4.977148 5.291095 5.110642 0.000000 5.573963 4.711121 4.283684 5.750717 6.752537 6.621274 5.874122 5.115676 7.034673 7.916882 7.242191 7.051952 6.238795 6.728021 7.042484 6.039743 3.446636 4.123794 4.006545 2.172785 2.495380 2.492987 4.127573 5.132702 4.045658 5.617768 6.034621 6.222597 6.023265 1.100008 0.000000 4.616697 3.436512 2.935833 4.234714 5.717947 5.195065 4.167971 4.583839 5.291386 6.202303 5.464295 5.363626 5.910552 6.325704 6.634089 6.031155 2.800768 2.932857 2.460601 2.185424 3.088484 2.534537 3.555726 4.324595 2.948031 4.404523 4.755008 4.869002 5.065302 1.100665 1.778756 0.000000 3.884659 3.179129 2.992836 4.382461 5.083988 5.173875 4.817835 3.395845 6.087443 6.821222 6.514328 6.152000 4.588575 5.168552 5.323193 4.508504 2.810277 3.640782 3.394103 2.182297 2.526408 3.087661 2.932965 3.874257 2.451615 4.957313 5.064006 5.711988 5.457906 1.100741 1.781211 1.780426 0.000000 4.468810 4.119176 4.738945 4.845271 5.482840 4.922163 5.785060 3.959630 6.733709 7.275557 7.507535 6.411071 4.869805 5.869685 5.015659 4.755093 2.510620 3.833134 4.241894 2.939495 2.582299 3.928767 1.493973 2.221496 3.064156 4.401489 4.266096 5.478326 4.389961 3.556875 4.300537 4.294642 3.094566 0.000000 4.369525 4.111318 4.533579 5.124300 5.469963 5.413681 5.998570 3.614000 7.104554 7.682377 7.799769 6.919172 4.475461 5.427086 4.828519 4.188835 2.883007 4.242229 4.487818 2.796939 2.331401 3.849865 2.178714 3.091978 3.105565 5.096316 5.029574 6.121221 5.202643 3.036084 3.607707 3.915293 2.415796 1.103516 0.000000 4.217947 4.196527 4.977653 4.877017 5.081432 4.764228 5.988571 3.688458 6.911759 7.299216 7.785378 6.625173 4.379122 5.439822 4.314391 4.309063 3.405760 4.573028 4.887042 3.991256 3.672943 4.997066 2.129258 2.419002 3.286488 4.910147 4.539767 5.988556 4.914261 4.450987 5.219538 5.112162 3.812181 1.099081 1.771731 0.000000 5.575484 5.177285 5.766418 5.805949 6.572664 5.813925 6.686407 5.042017 7.538840 8.120097 8.291079 7.099915 5.875567 6.899179 5.979243 5.660296 2.862488 4.236669 4.863352 3.172067 2.535691 3.981334 2.180967 2.812855 4.098408 4.714148 4.730003 5.795305 4.446907 4.108317 4.711502 4.934460 3.847116 1.109439 1.774232 1.777813 0.000000 6.092799 4.688593 4.728316 4.588987 7.039386 5.062372 4.413236 6.383100 4.819212 5.828531 5.033099 4.279880 7.779160 8.392327 8.165728 8.032038 2.065161 1.100986 1.765200 2.537722 3.474863 2.187639 3.330654 3.629567 4.021277 2.147925 3.079193 2.407955 2.556117 3.342101 4.084901 3.046907 4.081113 4.573479 4.882295 5.433706 4.811968 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4481,.1628,-.1424;-1.0954,-.3554,-.5601;-1.0393,-.3655,-1.6575;-.7584,-1.7016,.0181;-3.393,-.5116,.1804;-.8409,-1.9817,1.1888;-.281,-2.5333,-.9052;-2.4781,1.4921,-.2096;.1664,-3.8071,-.453;-.6514,-4.3538,.0357;.5023,-4.3465,-1.3443;.9985,-3.6939,.2556;-3.7154,2.1255,.0961;-4.5028,1.7926,-.5943;-4.0215,1.8989,1.1267;-3.5441,3.2007,-.0179;2.3543,.9519,.2174;2.6553,-.4336,-.1188;1.8828,-.862,-.7902;2.602,1.9074,-.8506;2.674,2.9147,-.4136;3.5945,1.686,-1.2737;1.3059,1.2032,1.0957;1.1374,.4204,1.8383;-.3223,.3458,-.1836;2.8313,-1.3512,1.0834;1.8817,-1.556,1.5986;3.2362,-2.3169,.7471;3.5364,-.917,1.8081;1.5541,1.9036,-1.9645;1.8175,2.637,-2.7409;1.4825,.9155,-2.444;.5587,2.1636,-1.5729;.933,2.6012,1.4676;.5979,3.2047,.6066;.1043,2.5794,2.1892;1.7662,3.1602,1.9412;3.5906,-.4249,-.6996; 0.4957975 0.3954172 0.2657465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9897,-1.4251,-.3537;-.6306,-.8991,-.74;-.6187,-.6974,-1.8201;.5035,-1.8008,-.3386;-2.2806,-2.5846,-.2028;.6577,-2.2513,.77;1.3678,-1.985,-1.3341;-2.8582,-.4237,-.2304;2.5369,-2.742,-1.0384;2.2689,-3.7507,-.6958;3.1077,-2.7985,-1.9707;3.1322,-2.2435,-.2609;-4.205,-.7715,.0705;-4.6258,-1.4116,-.7173;-4.2621,-1.3002,1.032;-4.7586,.1713,.1258;1.2315,2.1466,.4724;2.3311,1.3374,-.0369;1.983,.6312,-.8186;.78,3.198,-.4252;.2119,3.9392,.1566;1.6724,3.723,-.8008;.2928,1.5368,1.2973;.6846,.7182,1.9046;-.4652,.0615,-.2099;3.0906,.5608,1.0302;2.5047,-.2755,1.4384;4.0042,.136,.5892;3.3848,1.2205,1.8604;-.0654,2.7107,-1.6028;-.3539,3.557,-2.2435;.4895,1.9911,-2.2238;-.9856,2.2182,-1.253;-.8691,2.3046,1.8382;-1.5404,2.6881,1.0508;-1.4705,1.6508,2.4854;-.5638,3.1795,2.4481;3.028,2.0261,-.5391; 0.000000 1.507610 0.000000 2.135281 1.098814 0.000000 2.521335 1.503454 2.161383 0.000000 1.204929 2.419066 2.989840 2.895482 0.000000 2.992313 2.401727 3.279071 1.206528 3.113070 0.000000 3.542209 2.350675 2.416652 1.331133 3.866573 2.236568 0.000000 1.331318 2.334052 2.759954 3.634426 2.236963 4.086886 4.638402 0.000000 4.763664 3.676700 3.840424 2.347369 4.891944 2.653724 1.423793 5.927397 0.000000 4.864175 4.066958 4.350195 2.654429 4.722317 2.644345 2.082534 6.129600 1.098487 0.000000 5.521177 4.369976 4.280497 3.231207 5.674905 3.716583 2.023389 6.652774 1.094617 1.798781 0.000000 5.187700 4.024417 4.346350 2.666905 5.423891 2.680690 2.081249 6.260820 1.098802 1.790585 1.797747 0.000000 2.348424 3.667398 4.054867 4.837053 2.658104 5.130842 5.873859 1.423234 7.110976 7.167568 7.858163 7.490819 0.000000 2.661190 4.028033 4.217058 5.158003 2.672260 5.552793 6.052551 2.082713 7.292314 7.280713 7.956230 7.815911 1.098859 0.000000 2.664575 4.060658 4.666118 4.984010 2.664741 5.017801 6.145217 2.081631 7.252027 7.186373 8.097832 7.565607 1.098739 1.790197 0.000000 3.231927 4.351504 4.656181 5.638639 3.720659 5.968268 6.656841 2.022970 7.941426 8.089602 8.665593 8.261105 1.094673 1.798317 1.798041 0.000000 4.880114 3.770138 4.094776 4.095100 5.930856 4.445085 4.511246 4.881191 5.280543 6.100670 5.825959 4.839727 6.183300 6.955939 6.509550 6.316932 0.000000 5.138190 3.777355 4.002723 3.644146 6.056201 4.041000 3.694401 5.483412 4.205527 5.130925 4.631187 3.676216 6.868810 7.511295 7.181280 7.186822 1.457126 0.000000 4.497412 3.029715 3.088212 2.886891 5.375779 3.548035 2.736467 4.989594 3.425358 4.392867 3.788720 3.145679 6.407057 6.918130 6.793920 6.822969 2.127885 1.109530 0.000000 5.389717 4.344575 4.367644 5.007216 6.546372 5.580121 5.294766 5.137178 6.224614 7.111531 6.615446 5.930406 6.391641 7.110315 6.912331 6.335637 1.454312 2.453308 2.861943 0.000000 5.820906 4.992314 5.108379 5.768729 6.992964 6.236725 6.217227 5.348803 7.174372 8.005737 7.635905 6.850426 6.458118 7.266243 6.945116 6.237279 2.086365 3.361264 3.877003 1.100286 0.000000 6.333513 5.164455 5.082147 5.665038 7.467895 6.260075 5.740900 6.168155 6.526840 7.498169 6.779253 6.166155 7.450086 8.126419 7.988134 7.404765 2.073718 2.590101 3.107451 1.101388 1.759649 0.000000 4.087573 3.307138 3.942171 3.722975 5.085128 3.841981 4.525779 4.013218 5.366515 5.986234 6.115394 4.978094 5.202264 6.078202 5.372744 5.362199 1.390531 2.444322 2.855576 2.442079 2.660641 3.329329 0.000000 4.104306 3.367429 4.192365 3.377910 4.913437 3.178936 4.273485 4.291102 4.905581 5.407650 5.766793 4.410435 5.430621 6.293756 5.413477 5.752523 2.095394 2.619880 3.018186 3.403883 3.695099 4.162149 1.092036 0.000000 2.134146 1.109589 1.786718 2.103106 3.208957 2.751323 2.968438 2.441758 4.190243 4.716303 4.903568 4.272812 3.841735 4.442803 4.220573 4.307895 2.773460 3.078530 2.586307 3.381513 3.953422 4.280797 2.241131 2.494844 0.000000 5.627408 4.371757 4.844147 3.760830 6.345324 3.727459 3.877901 6.160045 3.936172 4.716216 4.504419 3.087461 7.478110 8.153982 7.584592 7.910700 2.506383 1.522652 2.156303 3.796305 4.523699 3.919602 2.975219 2.564803 3.798758 0.000000 4.973188 3.868420 4.533353 3.080459 5.560987 2.785975 3.449783 5.618514 3.495512 4.084972 4.283733 2.674736 6.865717 7.535443 6.856078 7.394474 2.901832 2.192687 2.487610 4.302653 4.966267 4.657738 2.863097 2.125491 3.413302 1.099645 0.000000 6.265168 4.931502 5.279214 4.106956 6.894014 4.114670 3.891989 6.933775 3.617250 4.446201 3.995946 2.672980 8.275516 8.864518 8.401861 8.775098 3.426902 2.152762 2.512393 4.560733 5.388237 4.498421 4.029711 3.617883 4.540862 1.099816 1.771691 0.000000 6.386391 5.232432 5.766463 4.718660 7.129642 4.547370 4.954514 6.785982 4.982215 5.700128 5.559274 4.069707 8.048431 8.817189 8.094186 8.391921 2.724106 2.173349 3.080465 3.989938 4.512408 4.034446 3.158785 2.746874 4.522346 1.100458 1.786208 1.782053 0.000000 4.729486 3.754315 3.459590 4.719743 5.908262 5.547472 4.916889 4.416713 6.068143 6.929721 6.368268 6.047295 5.662370 6.210883 6.375138 5.609162 2.511341 3.175168 3.022524 1.529359 2.163718 2.165172 3.149107 4.103006 3.019720 4.638456 4.977148 5.291095 5.110642 0.000000 5.573963 4.711121 4.283684 5.750717 6.752537 6.621274 5.874122 5.115676 7.034673 7.916882 7.242191 7.051952 6.238795 6.728021 7.042484 6.039743 3.446636 4.123794 4.006545 2.172785 2.495380 2.492987 4.127573 5.132702 4.045658 5.617768 6.034621 6.222597 6.023265 1.100008 0.000000 4.616697 3.436512 2.935833 4.234714 5.717947 5.195065 4.167971 4.583839 5.291386 6.202303 5.464295 5.363626 5.910552 6.325704 6.634089 6.031155 2.800768 2.932857 2.460601 2.185424 3.088484 2.534537 3.555726 4.324595 2.948031 4.404523 4.755008 4.869002 5.065302 1.100665 1.778756 0.000000 3.884659 3.179129 2.992836 4.382461 5.083988 5.173875 4.817835 3.395845 6.087443 6.821222 6.514328 6.152000 4.588575 5.168552 5.323193 4.508504 2.810277 3.640782 3.394103 2.182297 2.526408 3.087661 2.932965 3.874257 2.451615 4.957313 5.064006 5.711988 5.457906 1.100741 1.781211 1.780426 0.000000 4.468810 4.119176 4.738945 4.845271 5.482840 4.922163 5.785060 3.959630 6.733709 7.275557 7.507535 6.411071 4.869805 5.869685 5.015659 4.755093 2.510620 3.833134 4.241894 2.939495 2.582299 3.928767 1.493973 2.221496 3.064156 4.401489 4.266096 5.478326 4.389961 3.556875 4.300537 4.294642 3.094566 0.000000 4.369525 4.111318 4.533579 5.124300 5.469963 5.413681 5.998570 3.614000 7.104554 7.682377 7.799769 6.919172 4.475461 5.427086 4.828519 4.188835 2.883007 4.242229 4.487818 2.796939 2.331401 3.849865 2.178714 3.091978 3.105565 5.096316 5.029574 6.121221 5.202643 3.036084 3.607707 3.915293 2.415796 1.103516 0.000000 4.217947 4.196527 4.977653 4.877017 5.081432 4.764228 5.988571 3.688458 6.911759 7.299216 7.785378 6.625173 4.379122 5.439822 4.314391 4.309063 3.405760 4.573028 4.887042 3.991256 3.672943 4.997066 2.129258 2.419002 3.286488 4.910147 4.539767 5.988556 4.914261 4.450987 5.219538 5.112162 3.812181 1.099081 1.771731 0.000000 5.575484 5.177285 5.766418 5.805949 6.572664 5.813925 6.686407 5.042017 7.538840 8.120097 8.291079 7.099915 5.875567 6.899179 5.979243 5.660296 2.862488 4.236669 4.863352 3.172067 2.535691 3.981334 2.180967 2.812855 4.098408 4.714148 4.730003 5.795305 4.446907 4.108317 4.711502 4.934460 3.847116 1.109439 1.774232 1.777813 0.000000 6.092799 4.688593 4.728316 4.588987 7.039386 5.062372 4.413236 6.383100 4.819212 5.828531 5.033099 4.279880 7.779160 8.392327 8.165728 8.032038 2.065161 1.100986 1.765200 2.537722 3.474863 2.187639 3.330654 3.629567 4.021277 2.147925 3.079193 2.407955 2.556117 3.342101 4.084901 3.046907 4.081113 4.573479 4.882295 5.433706 4.811968 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4481,.1628,-.1424;-1.0954,-.3554,-.5601;-1.0393,-.3655,-1.6575;-.7584,-1.7016,.0181;-3.393,-.5116,.1804;-.8409,-1.9817,1.1888;-.281,-2.5333,-.9052;-2.4781,1.4921,-.2096;.1664,-3.8071,-.453;-.6514,-4.3538,.0357;.5023,-4.3465,-1.3443;.9985,-3.6939,.2556;-3.7154,2.1255,.0961;-4.5028,1.7926,-.5943;-4.0215,1.8989,1.1267;-3.5441,3.2007,-.0179;2.3543,.9519,.2174;2.6553,-.4336,-.1188;1.8828,-.862,-.7902;2.602,1.9074,-.8506;2.674,2.9147,-.4136;3.5945,1.686,-1.2737;1.3059,1.2032,1.0957;1.1374,.4204,1.8383;-.3223,.3458,-.1836;2.8313,-1.3512,1.0834;1.8817,-1.556,1.5986;3.2362,-2.3169,.7471;3.5364,-.917,1.8081;1.5541,1.9036,-1.9645;1.8175,2.637,-2.7409;1.4825,.9155,-2.444;.5587,2.1636,-1.5729;.933,2.6012,1.4676;.5979,3.2047,.6066;.1043,2.5794,2.1892;1.7662,3.1602,1.9412;3.5906,-.4249,-.6996; 0.4957975 0.3954172 0.2657465 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= 350 350 350 350 350 MxSgAt= 38 MxSgA2= 38. 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= 350 350 350 350 350 MxSgAt= 38 MxSgA2= 38. 1 0.7538 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 C C H C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 1 -0.00270 0.11373 -0.00154 -0.00260 0.00550 0.00473 0.00235 0.00120 -0.00013 0.00006 -0.00000 0.00009 0.00002 0.00005 0.00008 -0.00000 0.05534 -0.01065 0.00611 -0.01152 0.00140 0.00188 0.24074 -0.00720 -0.00397 0.00583 -0.00015 -0.00035 0.00019 0.02819 0.00025 -0.00012 -0.00026 -0.02941 0.00629 0.00153 0.01715 0.00058 -3.03175 127.85025 -6.87162 -2.92530 -3.33527 -2.86651 -1.42729 -0.73017 -0.15173 0.28120 -0.00627 0.38431 0.01789 0.22564 0.36631 -0.01118 17.88100 -11.97191 27.33225 -12.95509 6.27326 8.39122 270.64312 -32.17994 -17.75750 6.55893 -0.67445 -1.55151 0.86286 31.69217 1.12361 -0.55338 -1.15936 -33.06736 28.09786 6.84380 76.64877 2.60343 -1.08181 45.62015 -2.45196 -1.04382 -1.19011 -1.02284 -0.50929 -0.26054 -0.05414 0.10034 -0.00224 0.13713 0.00638 0.08051 0.13071 -0.00399 6.38038 -4.27187 9.75282 -4.62270 2.23846 2.99419 96.57220 -11.48260 -6.33632 2.34039 -0.24066 -0.55362 0.30789 11.30856 0.40093 -0.19746 -0.41369 -11.79926 10.02601 2.44204 27.35019 0.92897 -1.01128 42.64625 -2.29212 -0.97578 -1.11253 -0.95616 -0.47609 -0.24356 -0.05061 0.09380 -0.00209 0.12819 0.00597 0.07526 0.12219 -0.00373 5.96446 -3.99340 9.11706 -4.32135 2.09254 2.79901 90.27683 -10.73407 -5.92327 2.18782 -0.22497 -0.51753 0.28782 10.57137 0.37480 -0.18459 -0.38672 -11.03009 9.37244 2.28284 25.56728 0.86841 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 -0.003518 -0.029137 -0.008379 -0.005664 -0.029007 -0.011896 -0.002376 -0.005979 0.000156 -0.000353 0.000232 0.000256 0.002254 0.001457 0.002656 0.001558 -0.124458 0.010624 0.002248 -0.004003 -0.002239 -0.005545 -0.257027 -0.003637 -0.043568 0.008690 0.006093 0.004301 0.006823 -0.002015 -0.001162 -0.003616 0.000980 0.011011 0.012376 0.006479 0.001684 0.005135 0.001877 0.014984 -0.002713 0.003021 0.015621 -0.005197 -0.001492 0.006459 0.000901 0.001022 0.000336 0.001077 -0.001088 -0.000658 -0.001173 -0.000912 0.016982 -0.005737 -0.004627 0.006428 0.008140 0.007349 0.141020 0.009089 0.043001 -0.006703 -0.001619 -0.002229 -0.003735 -0.008440 0.000496 -0.002724 -0.002753 -0.006395 -0.003798 -0.008409 -0.002258 -0.004009 0.001642 0.014153 0.011092 0.002643 0.013386 0.017093 0.003869 -0.000480 -0.001057 -0.000669 -0.000569 -0.001334 -0.001166 -0.000799 -0.001483 -0.000646 0.107476 -0.004887 0.002379 -0.002425 -0.005901 -0.001804 0.116007 -0.005452 0.000567 -0.001987 -0.004474 -0.002072 -0.003088 0.010455 0.000666 0.006340 0.001773 -0.004616 -0.008578 0.001930 0.000574 -0.001126 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 0.004200 0.026557 0.003503 0.002877 0.003097 0.015373 -0.002612 0.004768 -0.001522 -0.000980 -0.001222 -0.001819 0.000591 0.000741 0.000450 -0.000015 0.231108 -0.000921 -0.002233 -0.004269 -0.006401 0.000501 0.328675 -0.034137 0.045285 -0.004654 -0.004950 -0.000938 0.000576 0.001033 -0.002008 -0.000677 -0.000864 -0.010352 -0.006581 0.004108 -0.004937 0.004133 0.000464 0.025597 0.003208 0.007641 0.000199 0.025474 0.001947 0.005178 -0.000589 -0.000424 -0.000804 -0.000200 0.001014 0.000654 0.000110 0.001007 0.255285 -0.008910 -0.008402 0.002940 0.000760 -0.000078 0.327486 0.046499 0.034591 0.004105 0.000376 -0.000986 0.002614 0.014417 0.002412 0.000895 0.005934 -0.012099 -0.002481 -0.011669 -0.007218 -0.006251 0.010971 0.055033 0.005653 0.009297 0.044986 0.026370 0.004662 0.015784 0.000900 0.000739 0.000780 0.000279 0.000148 0.000195 0.000115 0.000036 0.342369 -0.001656 0.001961 -0.008934 -0.002650 -0.006120 0.576273 -0.011800 0.082058 -0.003147 -0.000208 0.000110 0.000217 -0.000393 -0.002987 -0.001933 -0.003099 0.004324 0.001755 -0.000733 0.007109 -0.001910 -0.3834 0.6876 -0.6166 0.9026 0.1376 -0.4078 0.1956 0.7129 0.6734 -0.0103 -0.0031 0.0134 -1.383 -0.414 1.797 -0.493 -0.148 0.641 -0.461 -0.138 0.599 1 C 13 0.8675 -0.4901 0.0855 -0.3848 -0.5521 0.7397 0.3153 0.6745 0.6675 -0.0416 -0.0402 0.0819 -5.585 -5.4 10.984 -1.993 -1.927 3.92 -1.863 -1.801 3.664 2 C 13 0.9105 -0.4125 -0.0278 0.3686 0.8405 -0.3971 0.1872 0.3514 0.9173 -0.0101 -0.0038 0.0139 -5.37 -2.053 7.423 -1.916 -0.732 2.649 -1.791 -0.685 2.476 3 H 1 0.7587 0.2475 -0.6026 -0.5515 0.7365 -0.3918 0.3469 0.6295 0.6952 -0.0108 -0.0041 0.0149 -1.448 -0.547 1.996 -0.517 -0.195 0.712 -0.483 -0.183 0.666 4 C 13 -0.5773 0.5807 -0.574 0.8161 0.3874 -0.4288 0.0266 0.716 0.6976 -0.0319 -0.0276 0.0596 2.31 2.0 -4.31 0.824 0.714 -1.538 0.771 0.667 -1.438 5 O 17 0.8659 -0.0057 -0.5001 -0.2409 0.8716 -0.427 0.4384 0.4902 0.7533 -0.0267 -0.0224 0.0491 1.933 1.618 -3.551 0.69 0.577 -1.267 0.645 0.54 -1.184 6 O 17 0.6048 0.6805 -0.4137 0.795 -0.5467 0.263 0.0472 0.4879 0.8716 -0.0066 1.0E-4 0.0066 0.481 -0.005 -0.476 0.172 -0.002 -0.17 0.16 -0.002 -0.159 7 O 17 -0.1751 -0.5873 0.7902 0.9522 -0.3052 -0.0159 0.2505 0.7496 0.6126 -0.0134 -0.0076 0.021 0.967 0.549 -1.516 0.345 0.196 -0.541 0.322 0.183 -0.506 8 O 17 -0.0064 -0.3667 0.9303 0.8119 0.5412 0.2189 -0.5838 0.7567 0.2942 -0.0014 -0.001 0.0024 -0.189 -0.137 0.325 -0.067 -0.049 0.116 -0.063 -0.046 0.109 9 C 13 0.4034 -0.1373 0.9047 0.8021 0.5288 -0.2775 -0.4402 0.8376 0.3234 -0.001 -9.0E-4 0.0018 -0.518 -0.455 0.972 -0.185 -0.162 0.347 -0.173 -0.152 0.324 10 H 1 0.4667 -0.0828 0.8805 0.6123 0.7487 -0.2542 -0.6382 0.6578 0.4001 -0.0011 -9.0E-4 0.002 -0.57 -0.495 1.065 -0.203 -0.177 0.38 -0.19 -0.165 0.355 11 H 1 -0.029 -0.1349 0.9904 0.7827 0.6133 0.1065 -0.6218 0.7783 0.0878 -0.0014 -0.0012 0.0026 -0.729 -0.638 1.367 -0.26 -0.228 0.488 -0.243 -0.213 0.456 12 H 1 -0.2716 0.0512 0.9611 -0.1419 0.9855 -0.0926 0.9519 0.1615 0.2604 -0.0014 -0.0012 0.0026 -0.194 -0.159 0.353 -0.069 -0.057 0.126 -0.065 -0.053 0.118 13 C 13 -0.2722 0.0446 0.9612 -0.2681 0.9559 -0.1203 0.9241 0.2904 0.2482 -0.001 -9.0E-4 0.0019 -0.52 -0.475 0.995 -0.186 -0.17 0.355 -0.174 -0.158 0.332 14 H 1 0.0099 -0.3242 0.946 -0.119 0.9389 0.323 0.9928 0.1158 0.0292 -0.0015 -0.0012 0.0027 -0.812 -0.635 1.447 -0.29 -0.227 0.516 -0.271 -0.212 0.483 15 H 1 -0.3479 -0.2759 0.896 -0.0995 0.9612 0.2573 0.9322 -4.0E-4 0.3619 -0.001 -9.0E-4 0.0019 -0.559 -0.481 1.04 -0.2 -0.171 0.371 -0.187 -0.16 0.347 16 H 1 0.834 -0.5482 -0.0625 -0.3319 -0.5889 0.7369 0.4408 0.5938 0.6731 -0.2955 -0.2811 0.5767 -11.398 -10.843 22.241 -4.067 -3.869 7.936 -3.802 -3.617 7.419 17 N 14 0.3784 0.4201 0.8248 -0.1677 0.9075 -0.3852 0.9103 -0.0075 -0.4139 -0.0098 -0.0049 0.0147 -1.318 -0.653 1.97 -0.47 -0.233 0.703 -0.439 -0.218 0.657 18 C 13 0.7198 0.2036 0.6637 -0.0201 0.9617 -0.2733 -0.6939 0.1834 0.6963 -0.0061 -0.0051 0.0113 -3.271 -2.741 6.013 -1.167 -0.978 2.145 -1.091 -0.914 2.006 19 H 1 -0.0928 0.5044 0.8585 0.9544 0.2907 -0.0676 -0.2836 0.8131 -0.5084 -0.008 -0.0055 0.0135 -1.072 -0.74 1.812 -0.383 -0.264 0.647 -0.358 -0.247 0.604 20 C 13 0.2547 0.2791 0.9259 0.8704 0.3511 -0.3453 -0.4214 0.8938 -0.1535 -0.0065 -0.0051 0.0116 -3.463 -2.733 6.196 -1.236 -0.975 2.211 -1.155 -0.912 2.067 21 H 1 0.9774 -0.1201 -0.174 0.2093 0.432 0.8773 0.0302 0.8938 -0.4474 -0.0056 -0.0048 0.0104 -2.984 -2.58 5.564 -1.065 -0.921 1.986 -0.995 -0.861 1.856 22 H 1 -0.501 -0.4449 0.7423 0.7803 -0.6032 0.1651 0.3744 0.6619 0.6494 -0.4504 -0.4418 0.8922 -60.438 -59.29 119.728 -21.566 -21.156 42.722 -20.16 -19.777 39.937 23 C 13 0.7358 0.2759 -0.6184 0.1819 0.7991 0.573 0.6523 -0.5341 0.5378 -0.0555 -0.0071 0.0627 -29.62 -3.811 33.432 -10.569 -1.36 11.929 -9.88 -1.271 11.152 24 H 1 -0.5609 0.6424 -0.5222 0.764 0.1586 -0.6255 0.319 0.7497 0.5797 -0.0632 -0.0625 0.1257 -33.738 -33.341 67.079 -12.039 -11.897 23.935 -11.254 -11.121 22.375 25 H 1 0.1702 0.9279 0.3318 -0.4052 -0.2411 0.8819 0.8982 -0.2845 0.335 -0.0087 -0.003 0.0117 -1.165 -0.404 1.569 -0.416 -0.144 0.56 -0.389 -0.135 0.523 26 C 13 -0.008 0.0587 0.9982 0.44 0.8967 -0.0492 0.898 -0.4388 0.033 -0.0045 -0.004 0.0085 -2.395 -2.154 4.549 -0.855 -0.769 1.623 -0.799 -0.719 1.517 27 H 1 0.164 0.9685 0.1876 0.1171 -0.2079 0.9711 0.9795 -0.1373 -0.1475 -0.0024 -0.0022 0.0046 -1.263 -1.181 2.444 -0.451 -0.421 0.872 -0.421 -0.394 0.815 28 H 1 0.1085 0.7815 -0.6144 -0.2212 0.6215 0.7515 0.9692 0.0544 0.2403 -0.0038 -0.0037 0.0075 -2.041 -1.962 4.004 -0.728 -0.7 1.429 -0.681 -0.655 1.335 29 H 1 0.7976 -0.3033 -0.5213 0.2491 0.9528 -0.1734 0.5493 0.0084 0.8356 -0.0118 -0.0081 0.0199 -1.588 -1.087 2.674 -0.566 -0.388 0.954 -0.53 -0.363 0.892 30 C 13 0.7992 -0.0551 -0.5985 0.4031 0.7877 0.4658 0.4458 -0.6136 0.6517 -0.0028 -0.0023 0.0051 -1.51 -1.226 2.736 -0.539 -0.437 0.976 -0.504 -0.409 0.913 31 H 1 0.8695 0.4936 0.0171 -0.4843 0.8455 0.225 0.0966 -0.2039 0.9742 -0.004 -0.0029 0.0068 -2.125 -1.521 3.646 -0.758 -0.543 1.301 -0.709 -0.507 1.216 32 H 1 -0.5159 0.5567 0.6512 0.5723 0.7896 -0.2216 0.6375 -0.2583 0.7259 -0.0056 -0.0025 0.0081 -2.976 -1.339 4.315 -1.062 -0.478 1.54 -0.993 -0.447 1.439 33 H 1 0.5657 0.5937 0.5722 -0.048 0.7165 -0.6959 0.8232 -0.3663 -0.4338 -0.0121 -0.0099 0.022 -1.622 -1.329 2.951 -0.579 -0.474 1.053 -0.541 -0.443 0.984 34 C 13 0.0233 -0.285 0.9582 0.3579 0.8974 0.2582 0.9335 -0.3369 -0.1229 -0.0092 -0.0059 0.0151 -4.888 -3.157 8.045 -1.744 -1.127 2.871 -1.63 -1.053 2.683 35 H 1 -0.4619 0.7972 -0.3888 0.4378 0.5861 0.6817 0.7713 0.1447 -0.6197 -0.0104 -0.0062 0.0166 -5.566 -3.305 8.87 -1.986 -1.179 3.165 -1.856 -1.102 2.959 36 H 1 -0.159 0.6996 -0.6966 0.7778 0.5233 0.3481 -0.608 0.4865 0.6274 -0.0082 -0.0049 0.0131 -4.383 -2.597 6.98 -1.564 -0.927 2.491 -1.462 -0.866 2.328 37 H 1 8.48359390e-01 1.77219756e+00 -1.22970215e+00 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 6 6 1 6 8 8 8 8 6 1 1 1 6 1 1 1 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 -0.035182495 0.007869516 0.025274099 -0.265040419 -0.541981198 -0.457256997 0.000894998 0.000728785 0.017919437 0.026928984 -0.012624804 0.010439737 0.025076391 0.015479800 -0.025059522 -0.009049311 0.018653933 -0.011931178 -0.011886304 0.004327877 0.005152063 0.014507807 -0.010256446 0.005523358 -0.009214947 -0.009801830 0.009393456 0.002094534 0.006846764 0.000987907 0.005229151 0.002999633 -0.005709279 -0.002987552 0.001205656 -0.005837759 0.000072646 -0.001976256 0.006550182 0.001699264 -0.000005909 -0.000023726 0.001284358 -0.001992327 -0.005508944 0.000723776 0.001883507 -0.001879561 0.034208698 0.040373998 -0.025402115 -0.015460770 0.004093298 -0.003480802 0.004828408 0.000703442 0.000107855 0.010700319 -0.017434778 -0.001252661 -0.003823834 0.002183610 0.001925801 -0.002044152 -0.000151391 -0.000936200 0.003124022 0.020194543 0.071236919 -0.005177685 0.004588911 -0.000163645 0.227758517 0.463715951 0.390129626 0.003039866 0.000507236 0.002503312 0.001694204 0.002537492 -0.000123289 -0.003334216 -0.000109720 0.002127933 -0.000937984 -0.003427745 -0.003810501 -0.001811986 0.005414346 -0.003833827 -0.001246219 -0.000733456 -0.000794026 -0.000748168 0.000515456 0.002246821 0.000696872 0.001563436 -0.000006425 0.008104220 -0.002714328 -0.004097153 0.002667177 0.000376411 0.002927062 -0.000278394 0.001750121 0.001361555 -0.004374223 -0.000794472 -0.000374885 -0.002735553 -0.004509064 0.001675369 0.541981198 0.094059478 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7537 0.7539 0.7538 0.7537 0.7538 0.7538 0.7537 0.7537 0.7537 0.7537 0.7538 0.7537 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7537 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 open 1 1 1 -787.229659692674 -787.229660513879 -0.000000821205 -787.229660565323 -0.000000051444 -787.229660566859 -0.000000001535 -787.229660568212 -0.000000001353 -787.229660568254 -0.000000000042 -787.229660568263 -0.000000000009 -787.229660568 7 0.7539 7.793054003902e+02 -4.278208958196e+03 1.489830215221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145469786 LenY= 3145346845 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7539 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 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 C C H C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 1 -0.00201 0.03342 -0.00045 -0.00133 0.00187 0.00054 0.00288 -0.00055 -0.00002 0.00002 -0.00000 0.00004 0.00001 -0.00000 0.00001 0.00001 0.07353 -0.00155 0.00530 -0.00255 0.00163 0.00078 0.17064 -0.00693 -0.00256 0.00505 -0.00009 -0.00030 0.00012 0.01521 -0.00034 -0.00026 -0.00025 -0.02242 0.00966 0.00099 0.02011 0.00028 -2.25699 37.57407 -2.00898 -1.50023 -1.13115 -0.32826 -1.74424 0.33592 -0.02193 0.07717 -0.00583 0.16076 0.01055 -0.01555 0.02809 0.04551 23.75808 -1.73793 23.68730 -2.86581 7.27793 3.49267 191.82946 -30.98180 -11.44812 5.67810 -0.41223 -1.33573 0.51470 17.09884 -1.52047 -1.15252 -1.11050 -25.20094 43.19901 4.40954 89.87418 1.26700 -0.80535 13.40736 -0.71685 -0.53532 -0.40362 -0.11713 -0.62239 0.11987 -0.00783 0.02754 -0.00208 0.05736 0.00376 -0.00555 0.01002 0.01624 8.47748 -0.62014 8.45222 -1.02259 2.59695 1.24627 68.44952 -11.05508 -4.08497 2.02609 -0.14709 -0.47662 0.18366 6.10129 -0.54254 -0.41125 -0.39626 -8.99232 15.41448 1.57343 32.06934 0.45210 -0.75285 12.53336 -0.67012 -0.50042 -0.37731 -0.10950 -0.58182 0.11205 -0.00732 0.02574 -0.00194 0.05363 0.00352 -0.00519 0.00937 0.01518 7.92484 -0.57971 7.90123 -0.95593 2.42766 1.16503 63.98742 -10.33442 -3.81868 1.89401 -0.13750 -0.44555 0.17169 5.70356 -0.50717 -0.38444 -0.37042 -8.40613 14.40964 1.47086 29.97880 0.42263 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 0.003217 0.012846 -0.000904 0.002179 -0.002505 0.002199 -0.000169 0.004355 -0.000644 -0.000486 -0.000638 -0.001107 0.001795 0.001196 0.001725 0.001333 0.344448 -0.004460 -0.004747 -0.006430 -0.002824 0.000913 0.344906 -0.020563 0.010850 -0.004739 -0.003804 -0.001054 0.000349 0.006912 -0.002303 -0.003724 -0.003307 -0.011994 -0.005371 -0.001450 -0.004511 0.001026 -0.001942 0.000469 -0.002966 0.001843 -0.004949 0.001098 0.001655 -0.001743 0.001588 0.001193 0.001105 0.002281 -0.000793 -0.000597 -0.000809 -0.000441 -0.271481 0.013067 0.005596 0.000888 0.005405 -0.004582 -0.369297 0.008459 -0.006904 0.006546 0.007296 0.003341 0.001975 -0.014628 -0.001224 -0.002609 -0.004083 0.019742 0.013608 0.002731 0.008992 0.001097 -0.001276 -0.013315 0.003870 -0.004022 0.007455 -0.003297 -0.001486 -0.002612 -0.000943 -0.000706 -0.000467 -0.001174 -0.001002 -0.000599 -0.000916 -0.000892 -0.072967 -0.008607 -0.000849 0.005542 -0.002581 0.003670 0.024391 0.012103 -0.003946 -0.001806 -0.003493 -0.002287 -0.002324 0.007716 0.003527 0.006333 0.007390 -0.007748 -0.008237 -0.001281 -0.004480 -0.002123 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 0.001407 0.029661 0.002797 0.005002 0.000253 0.003950 0.000554 -0.001011 0.000390 0.000603 0.000230 0.000233 -0.000645 -0.000293 -0.000439 -0.001001 0.143743 -0.010025 -0.001881 0.003481 0.004858 0.003476 0.193412 0.023992 0.023054 -0.005708 -0.001899 -0.002560 -0.004966 -0.000896 0.000585 0.000270 -0.002085 -0.003880 -0.005788 -0.008226 0.001872 -0.006637 0.000646 0.019392 0.003167 0.002300 -0.004288 -0.000079 0.001187 0.001614 0.000282 0.000065 0.000083 0.000057 0.000414 0.000439 -0.000205 0.000390 0.384383 -0.006161 -0.002082 -0.008794 -0.003537 -0.007147 0.584652 0.010721 0.025090 0.001564 0.000603 0.000123 0.002513 0.016059 -0.000336 0.000775 0.002236 -0.000980 0.001082 -0.005448 0.001543 -0.004328 0.000941 0.015797 0.002497 0.001716 0.005014 -0.000821 0.001559 -0.000062 0.000503 0.000171 0.000663 0.000263 -0.000075 -0.000058 0.000082 -0.000149 0.086655 0.004691 0.007929 -0.013790 -0.006819 -0.003829 0.142784 -0.047203 0.017125 -0.005137 -0.003533 -0.000174 -0.003230 -0.004458 -0.003780 0.001286 -0.005595 0.008044 -0.002919 0.009919 0.007199 0.005565 -0.1498 0.8584 -0.4907 -0.2775 0.4398 0.8541 0.949 0.2642 0.1723 -0.0027 -0.001 0.0037 -0.366 -0.134 0.5 -0.13 -0.048 0.178 -0.122 -0.045 0.167 1 C 13 -0.2603 0.732 -0.6296 -0.6465 0.3523 0.6767 0.7172 0.5832 0.3815 -0.0237 -0.0236 0.0473 -3.176 -3.169 6.345 -1.133 -1.131 2.264 -1.059 -1.057 2.116 2 C 13 -0.5498 0.8344 -0.0389 0.6941 0.4305 -0.577 0.4647 0.3442 0.8158 -0.0049 -0.0018 0.0067 -2.628 -0.962 3.589 -0.938 -0.343 1.281 -0.877 -0.321 1.197 3 H 1 -0.3007 -0.0199 0.9535 -0.6432 0.7424 -0.1873 0.7042 0.6697 0.236 -0.0048 -0.0029 0.0077 -0.642 -0.392 1.034 -0.229 -0.14 0.369 -0.214 -0.131 0.345 4 C 13 -0.3853 0.8352 -0.3925 0.8742 0.4665 0.1345 -0.2954 0.2914 0.9099 -0.0074 -0.003 0.0105 0.537 0.219 -0.756 0.192 0.078 -0.27 0.179 0.073 -0.252 5 O 17 -0.226 0.3495 0.9093 -0.6222 0.6664 -0.4108 0.7496 0.6586 -0.0669 -0.0036 -0.0021 0.0057 0.26 0.151 -0.411 0.093 0.054 -0.147 0.087 0.05 -0.137 6 O 17 -0.3825 -0.2796 0.8806 0.8588 -0.4593 0.2272 0.3409 0.8431 0.4158 -0.0025 -2.0E-4 0.0026 0.181 0.011 -0.192 0.064 0.004 -0.068 0.06 0.004 -0.064 7 O 17 -0.2308 -0.1389 0.963 0.1152 0.9789 0.1688 0.9662 -0.1498 0.2099 -0.003 -0.0019 0.0049 0.216 0.136 -0.352 0.077 0.048 -0.126 0.072 0.045 -0.117 8 O 17 -0.4313 -0.1035 0.8963 0.8842 -0.246 0.3971 0.1794 0.9637 0.1977 -0.0011 -6.0E-4 0.0018 -0.153 -0.084 0.237 -0.054 -0.03 0.084 -0.051 -0.028 0.079 9 C 13 -0.2301 -0.0144 0.9731 0.924 -0.3172 0.2138 0.3055 0.9483 0.0863 -7.0E-4 -7.0E-4 0.0014 -0.387 -0.362 0.748 -0.138 -0.129 0.267 -0.129 -0.121 0.25 10 H 1 0.0312 -0.3465 0.9375 0.9922 -0.1025 -0.0709 0.1207 0.9324 0.3406 -7.0E-4 -7.0E-4 0.0014 -0.378 -0.356 0.734 -0.135 -0.127 0.262 -0.126 -0.119 0.245 11 H 1 -0.4084 -0.0414 0.9119 0.9102 -0.0941 0.4034 0.0691 0.9947 0.0761 -0.0012 -0.0011 0.0023 -0.646 -0.59 1.236 -0.231 -0.211 0.441 -0.216 -0.197 0.412 12 H 1 -0.1727 -0.1399 0.975 0.2009 0.964 0.1739 0.9643 -0.2259 0.1383 -0.0011 -9.0E-4 0.002 -0.143 -0.126 0.269 -0.051 -0.045 0.096 -0.048 -0.042 0.09 13 C 13 -0.2451 -0.1532 0.9573 0.1117 0.9764 0.1849 0.963 -0.1523 0.2222 -7.0E-4 -6.0E-4 0.0013 -0.375 -0.342 0.717 -0.134 -0.122 0.256 -0.125 -0.114 0.239 14 H 1 -0.0187 -0.5151 0.857 0.1837 0.8408 0.5093 0.9828 -0.1669 -0.0789 -0.001 -9.0E-4 0.0018 -0.513 -0.456 0.969 -0.183 -0.163 0.346 -0.171 -0.152 0.323 15 H 1 -0.2584 -0.2275 0.9389 0.3456 0.8858 0.3097 0.9021 -0.4045 0.1503 -0.001 -9.0E-4 0.0018 -0.514 -0.472 0.986 -0.183 -0.168 0.352 -0.171 -0.157 0.329 16 H 1 0.0435 0.9095 -0.4135 -0.5346 0.3709 0.7594 0.844 0.188 0.5023 -0.304 -0.3013 0.6053 -11.725 -11.619 23.344 -4.184 -4.146 8.33 -3.911 -3.876 7.787 17 N 14 0.6543 0.1159 0.7473 0.6225 0.4786 -0.6192 -0.4295 0.8703 0.241 -0.0133 -0.006 0.0193 -1.781 -0.811 2.592 -0.636 -0.289 0.925 -0.594 -0.27 0.864 18 C 13 0.4465 -0.4403 0.779 0.8791 0.378 -0.2903 -0.1666 0.8144 0.5558 -0.0065 -0.0049 0.0114 -3.481 -2.597 6.078 -1.242 -0.927 2.169 -1.161 -0.866 2.028 19 H 1 0.5951 0.485 0.6408 0.7365 -0.6482 -0.1935 -0.3215 -0.5871 0.7429 -0.0131 -0.0072 0.0202 -1.753 -0.964 2.717 -0.625 -0.344 0.969 -0.585 -0.322 0.906 20 C 13 0.356 0.3452 0.8684 0.854 -0.4975 -0.1524 0.3794 0.7958 -0.4719 -0.0067 -0.005 0.0118 -3.597 -2.68 6.277 -1.283 -0.956 2.24 -1.2 -0.894 2.094 21 H 1 -0.3269 0.9367 0.1253 0.7228 0.1624 0.6717 -0.6088 -0.3101 0.7302 -0.0063 -0.0049 0.0113 -3.365 -2.64 6.005 -1.201 -0.942 2.143 -1.123 -0.881 2.003 22 H 1 -0.6038 0.4834 0.6339 0.1636 0.8534 -0.4949 0.7802 0.1952 0.5944 -0.4237 -0.415 0.8387 -56.852 -55.694 112.545 -20.286 -19.873 40.159 -18.964 -18.577 37.541 23 C 13 -0.5899 0.6133 0.5253 0.7983 0.3451 0.4936 0.1215 0.7105 -0.6931 -0.055 -0.0036 0.0586 -29.372 -1.9 31.272 -10.481 -0.678 11.158 -9.797 -0.634 10.431 24 H 1 0.7063 -0.5628 -0.4294 -0.0884 -0.6719 0.7353 0.7024 0.4814 0.5244 -0.0228 -0.0226 0.0454 -12.15 -12.064 24.214 -4.335 -4.305 8.64 -4.053 -4.024 8.077 25 H 1 0.8931 0.4254 0.1461 -0.2877 0.2906 0.9126 -0.3457 0.8571 -0.382 -0.0072 -0.0039 0.0111 -0.966 -0.528 1.495 -0.345 -0.188 0.533 -0.322 -0.176 0.499 26 C 13 -0.0794 0.2732 0.9587 0.9843 0.1737 0.032 -0.1577 0.9461 -0.2827 -0.0045 -0.0041 0.0087 -2.427 -2.198 4.625 -0.866 -0.784 1.65 -0.81 -0.733 1.543 27 H 1 -0.4012 -0.1538 0.903 0.8153 0.3893 0.4285 -0.4175 0.9082 -0.0308 -0.0023 -0.0022 0.0045 -1.234 -1.18 2.414 -0.44 -0.421 0.861 -0.412 -0.394 0.805 28 H 1 0.2626 0.6122 0.7458 0.7586 0.3467 -0.5517 -0.5963 0.7106 -0.3733 -0.0041 -0.0037 0.0078 -2.183 -2.0 4.182 -0.779 -0.714 1.492 -0.728 -0.667 1.395 29 H 1 -0.1702 0.9406 0.2938 0.7042 0.3247 -0.6314 0.6893 -0.0994 0.7176 -0.0159 -0.0079 0.0238 -2.128 -1.06 3.188 -0.759 -0.378 1.138 -0.71 -0.354 1.063 30 C 13 -0.3063 0.8425 0.4432 0.9492 0.2349 0.2095 -0.0724 -0.4848 0.8716 -0.0034 -0.0022 0.0057 -1.827 -1.191 3.019 -0.652 -0.425 1.077 -0.61 -0.397 1.007 31 H 1 0.9852 -0.1627 -0.0547 0.1529 0.9766 -0.1511 0.078 0.1405 0.987 -0.0038 -0.0028 0.0066 -2.034 -1.476 3.509 -0.726 -0.527 1.252 -0.678 -0.492 1.171 32 H 1 0.3449 0.8902 0.2975 0.9155 -0.2492 -0.3157 0.2069 -0.3813 0.901 -0.0068 -0.0035 0.0103 -3.607 -1.873 5.48 -1.287 -0.668 1.955 -1.203 -0.625 1.828 33 H 1 0.9929 0.1186 0.0042 0.0268 -0.2583 0.9657 -0.1156 0.9588 0.2597 -0.0125 -0.0099 0.0224 -1.672 -1.332 3.004 -0.597 -0.475 1.072 -0.558 -0.444 1.002 34 C 13 -0.1762 0.0827 0.9809 0.9467 0.2871 0.1459 -0.2696 0.9543 -0.1289 -0.0087 -0.007 0.0156 -4.63 -3.713 8.343 -1.652 -1.325 2.977 -1.544 -1.239 2.783 35 H 1 0.2684 0.7039 -0.6576 0.8324 0.1742 0.5262 -0.4849 0.6886 0.5391 -0.0097 -0.0066 0.0163 -5.162 -3.53 8.691 -1.842 -1.26 3.101 -1.722 -1.177 2.899 36 H 1 -0.2201 -0.3644 0.9049 0.9659 -0.2112 0.1499 0.1364 0.907 0.3984 -0.0078 -0.0047 0.0124 -4.138 -2.498 6.635 -1.476 -0.891 2.368 -1.38 -0.833 2.213 37 H 1 PT116983.400S 2026-01-21T13:27:04.000 -19.31381 -19.31211 -19.25455 -19.25406 -14.45667 -10.44018 -10.43887 -10.35440 -10.35411 -10.32596 -10.32429 -10.31882 -10.30388 -10.29100 -10.29067 -10.28857 -1.21657 -1.21194 -1.12129 -1.11613 -1.03567 -0.89516 -0.86132 -0.84836 -0.83783 -0.80268 -0.79528 -0.72851 -0.71659 -0.67900 -0.65445 -0.62848 -0.61870 -0.60450 -0.59535 -0.58706 -0.57734 -0.57037 -0.56371 -0.56026 -0.55181 -0.52742 -0.51805 -0.51232 -0.50008 -0.49379 -0.48473 -0.48231 -0.47731 -0.46651 -0.46157 -0.45492 -0.44853 -0.44722 -0.44504 -0.43417 -0.42396 -0.41753 -0.39975 -0.39682 -0.37547 -0.37386 -0.36348 -0.20888 0.07212 0.07984 0.12939 0.14068 0.15719 0.16069 0.16781 0.17872 0.18844 0.19556 0.19808 0.20171 0.20628 0.20906 0.21624 0.22177 0.22233 0.22646 0.22980 0.23094 0.23524 0.23848 0.25600 0.26032 0.26960 0.28600 0.30168 0.30378 0.31435 0.32081 0.32658 0.33397 0.35720 0.36562 0.37350 0.39513 0.41867 0.43988 0.48345 0.49768 0.50612 0.51434 0.51676 0.51870 0.53161 0.53855 0.54334 0.54806 0.55705 0.57011 0.57559 0.58087 0.59020 0.60824 0.61676 0.63648 0.63748 0.67136 0.67983 0.68327 0.70508 0.70830 0.71227 0.71909 0.71987 0.72636 0.72776 0.73106 0.73727 0.73913 0.73979 0.74473 0.74997 0.75478 0.76095 0.76244 0.76728 0.77074 0.77548 0.78240 0.78805 0.79141 0.79295 0.79545 0.80943 0.81711 0.81811 0.82430 0.83018 0.83211 0.84866 0.86251 0.87659 0.87830 0.89622 0.92428 0.93749 0.95908 0.97247 0.98876 1.01287 1.02640 1.03943 1.05504 1.08372 1.08845 1.10806 1.11886 1.14940 1.16675 1.17232 1.19017 1.21171 1.22057 1.24390 1.24619 1.25698 1.26428 1.29817 1.30912 1.32447 1.34518 1.36385 1.38804 1.40128 1.41814 1.42858 1.43398 1.44533 1.47222 1.49914 1.51072 1.52075 1.56390 1.59224 1.59624 1.59747 1.60544 1.62980 1.63289 1.63578 1.64480 1.65471 1.67081 1.68062 1.70613 1.73315 1.76708 1.78023 1.78663 1.79887 1.81167 1.82969 1.83111 1.84096 1.84482 1.85272 1.85640 1.85828 1.86595 1.87342 1.87771 1.88715 1.89407 1.90017 1.91288 1.91586 1.92328 1.92687 1.93431 1.93755 1.94644 1.96729 1.97818 1.98224 1.98812 1.99150 1.99399 1.99995 2.00493 2.00877 2.02634 2.03102 2.04054 2.05955 2.06241 2.08643 2.09794 2.11308 2.12730 2.14104 2.17459 2.17889 2.18625 2.23247 2.23848 2.25721 2.26770 2.29005 2.30929 2.32155 2.34394 2.36414 2.39347 2.40016 2.40437 2.42838 2.44925 2.45651 2.46961 2.48501 2.50001 2.51239 2.52680 2.54514 2.57751 2.59770 2.60349 2.63102 2.63281 2.64210 2.64723 2.66095 2.71518 2.72803 2.73074 2.74630 2.75347 2.76916 2.77113 2.78445 2.78754 2.82351 2.86964 2.88685 2.89116 2.89551 2.91927 2.93710 2.95351 2.96299 2.98046 2.98876 2.99409 3.01458 3.02397 3.04571 3.05068 3.06130 3.06541 3.07176 3.08195 3.09834 3.11049 3.12051 3.13772 3.16583 3.21898 3.24613 3.29655 3.30844 3.32849 3.33928 3.38614 3.51315 3.52361 3.67390 3.72289 3.75291 3.76811 -19.31380 -19.31212 -19.25449 -19.25404 -14.45219 -10.44021 -10.43886 -10.35439 -10.35411 -10.32611 -10.32442 -10.31815 -10.29476 -10.29124 -10.29091 -10.28822 -1.21652 -1.21191 -1.12122 -1.11606 -1.02464 -0.89426 -0.86017 -0.83865 -0.83777 -0.79911 -0.79472 -0.72266 -0.71532 -0.67888 -0.65437 -0.62225 -0.61345 -0.60351 -0.59455 -0.58307 -0.57710 -0.57022 -0.56264 -0.55486 -0.54600 -0.52580 -0.51739 -0.50888 -0.49500 -0.49131 -0.48203 -0.47891 -0.47482 -0.46425 -0.45906 -0.45342 -0.44797 -0.44526 -0.44491 -0.43226 -0.42148 -0.41498 -0.39954 -0.39640 -0.37481 -0.37279 -0.32727 0.04945 0.07302 0.08420 0.13077 0.14083 0.15747 0.16093 0.16800 0.18056 0.18839 0.19607 0.19834 0.20247 0.20672 0.20948 0.21649 0.22187 0.22425 0.22790 0.23022 0.23326 0.23689 0.24295 0.25693 0.26291 0.27320 0.28756 0.30633 0.30802 0.31648 0.32277 0.32779 0.33611 0.35979 0.36900 0.37788 0.39916 0.41947 0.44193 0.48492 0.49880 0.50661 0.51578 0.51892 0.52197 0.53295 0.53950 0.54446 0.54921 0.56400 0.57050 0.57917 0.58220 0.59179 0.61318 0.61896 0.63790 0.63802 0.67248 0.68209 0.68508 0.70812 0.70993 0.71322 0.71997 0.72155 0.72776 0.72815 0.73329 0.73758 0.74010 0.74041 0.74549 0.75133 0.75605 0.76292 0.76381 0.76817 0.77260 0.77685 0.78367 0.78921 0.79312 0.79384 0.79762 0.81010 0.81785 0.82179 0.82576 0.83088 0.83280 0.85207 0.86526 0.87789 0.88132 0.89876 0.92478 0.94051 0.96023 0.97438 0.99013 1.01401 1.03533 1.04061 1.05684 1.08589 1.09048 1.11266 1.11944 1.14968 1.16821 1.17416 1.19078 1.21533 1.22337 1.24576 1.24727 1.25805 1.26607 1.29905 1.31177 1.33012 1.34769 1.36452 1.38870 1.40220 1.41925 1.43006 1.43515 1.44777 1.47328 1.50076 1.51282 1.52444 1.56466 1.59578 1.59637 1.60114 1.60561 1.63117 1.63429 1.63649 1.64501 1.65525 1.67159 1.68219 1.70888 1.73696 1.76917 1.78566 1.78880 1.79985 1.81182 1.83157 1.83395 1.84173 1.84608 1.85335 1.85687 1.86003 1.86801 1.87753 1.87985 1.88918 1.89554 1.90347 1.91475 1.91712 1.92357 1.92780 1.93530 1.93981 1.95148 1.97035 1.97936 1.98274 1.98916 1.99330 1.99828 2.00053 2.00622 2.01017 2.02787 2.03400 2.04121 2.06048 2.06931 2.08689 2.10010 2.11463 2.12799 2.14406 2.18073 2.18449 2.19131 2.23617 2.24288 2.26659 2.26894 2.29189 2.31457 2.32803 2.34689 2.36487 2.39696 2.40041 2.40461 2.42934 2.45283 2.45689 2.47052 2.48528 2.50161 2.51318 2.52900 2.54845 2.58055 2.60384 2.60445 2.63197 2.63361 2.64476 2.65041 2.66691 2.71533 2.72822 2.73857 2.74648 2.75367 2.77002 2.77146 2.78741 2.79161 2.82719 2.87221 2.88700 2.89219 2.89924 2.92334 2.93864 2.95695 2.96388 2.98099 2.98994 2.99457 3.01586 3.02626 3.04659 3.05176 3.06141 3.06728 3.07250 3.08388 3.10115 3.11421 3.12139 3.13933 3.16790 3.22336 3.24658 3.29674 3.30854 3.33545 3.33989 3.39228 3.51318 3.52365 3.67395 3.72295 3.75300 3.76817 2-A. 1.09516258e+00 6.44272712e-01 -1.31499687e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7836 1.6376 -3.3424 4.6478 -97.1375 -84.6348 -100.3279 -13.6676 0.2282 3.9733 -3.1041 9.3986 -6.2945 -13.6676 0.2282 3.9733 -8.5140 -45.8461 -6.8624 -8.0008 37.9752 -16.4366 -6.8457 5.2938 -14.5926 -10.6911 -2825.1519 -1987.0447 -663.2456 -192.1381 -12.4006 -66.3889 37.3808 -8.2096 8.9847 -775.5273 -575.6373 -499.3121 0.0007 -13.0912 -9.7535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -787.2296606 0.75388 0. 0.750011 5.883E-9 3.365E-6 11.2638858,-7.487742,-3.7761438,-6.0035152,-3.2881851,2.1409604 C01 [X(C11H22N1O4)] 0.3918887 1.3887463 -1.1231617 -0.000000993 0.000010875 0.000006874 -0.000005472 -0.000021819 -0.000007655 -0.000000550 0.000003214 0.000002037 -0.000000375 0.000003403 0.000004745 0.000001672 -0.000003777 -0.000000898 -0.000001583 0.000001244 -0.000003840 0.000001168 -0.000002172 -0.000001387 0.000002634 -0.000003105 -0.000000374 -0.000000898 0.000000974 -0.000001159 0.000000121 -0.000000071 -0.000000557 -0.000000710 -0.000000233 -0.000001289 -0.000000109 -0.000000715 -0.000001968 -0.000001052 0.000000663 0.000001609 -0.000000314 -0.000000750 0.000003331 0.000001076 -0.000000149 0.000002658 0.000000237 -0.000000182 0.000002740 -0.000000509 -0.000004812 0.000002947 -0.000000862 -0.000001063 -0.000003365 0.000000649 -0.000000383 -0.000000941 0.000001406 -0.000000276 0.000000403 -0.000000798 -0.000000815 -0.000000022 -0.000000731 0.000000805 -0.000000892 0.000007200 0.000010151 -0.000001990 -0.000001533 -0.000001350 -0.000000183 0.000001992 0.000009053 0.000006336 0.000000126 0.000000809 -0.000005272 -0.000000564 0.000000445 0.000001784 -0.000000329 0.000001173 -0.000002660 0.000001501 -0.000000700 -0.000000447 -0.000001834 0.000001997 -0.000000101 -0.000001376 -0.000001047 -0.000000629 -0.000001474 0.000000224 -0.000000896 -0.000000534 -0.000000847 0.000000385 0.000001047 -0.000000800 -0.000000203 -0.000000149 0.000000458 0.000000514 0.000000994 -0.000000944 0.000000253 0.000000864 -0.000000596 0.000000656 0.000000061 0.000001118 -0.000000545 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9897,-1.4251,-.3537;-.6306,-.8991,-.74;-.6187,-.6974,-1.8201;.5035,-1.8008,-.3386;-2.2806,-2.5846,-.2028;.6577,-2.2513,.77;1.3678,-1.985,-1.3341;-2.8582,-.4237,-.2304;2.5369,-2.742,-1.0384;2.2689,-3.7507,-.6958;3.1077,-2.7985,-1.9707;3.1322,-2.2435,-.2609;-4.205,-.7715,.0705;-4.6259,-1.4116,-.7173;-4.2621,-1.3002,1.032;-4.7586,.1713,.1258;1.2315,2.1466,.4724;2.3311,1.3374,-.0369;1.983,.6312,-.8186;.78,3.198,-.4252;.2119,3.9392,.1566;1.6724,3.723,-.8008;.2928,1.5368,1.2973;.6846,.7182,1.9046;-.4652,.0615,-.2099;3.0906,.5608,1.0302;2.5047,-.2755,1.4384;4.0042,.136,.5892;3.3848,1.2205,1.8604;-.0654,2.7107,-1.6028;-.3539,3.557,-2.2435;.4895,1.9911,-2.2238;-.9856,2.2182,-1.253;-.8691,2.3046,1.8382;-1.5404,2.6881,1.0508;-1.4705,1.6508,2.4854;-.5638,3.1795,2.4481;3.028,2.0261,-.5391; Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 108 C1[X(C11H22NO4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9897,-1.4251,-.3537;-.6306,-.8991,-.74;-.6187,-.6974,-1.8201;.5035,-1.8008,-.3386;-2.2806,-2.5846,-.2028;.6577,-2.2513,.77;1.3678,-1.985,-1.3341;-2.8582,-.4237,-.2304;2.5369,-2.742,-1.0384;2.2689,-3.7507,-.6958;3.1077,-2.7985,-1.9707;3.1322,-2.2435,-.2609;-4.205,-.7715,.0705;-4.6258,-1.4116,-.7173;-4.2621,-1.3002,1.032;-4.7586,.1713,.1258;1.2315,2.1466,.4724;2.3311,1.3374,-.0369;1.983,.6312,-.8186;.78,3.198,-.4252;.2119,3.9392,.1566;1.6724,3.723,-.8008;.2928,1.5368,1.2973;.6846,.7182,1.9046;-.4652,.0615,-.2099;3.0906,.5608,1.0302;2.5047,-.2755,1.4384;4.0042,.136,.5892;3.3848,1.2205,1.8604;-.0654,2.7107,-1.6028;-.3539,3.557,-2.2435;.4895,1.9911,-2.2238;-.9856,2.2182,-1.253;-.8691,2.3046,1.8382;-1.5404,2.6881,1.0508;-1.4705,1.6508,2.4854;-.5638,3.1795,2.4481;3.028,2.0261,-.5391; coments 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 12 12 1 12 16 16 16 16 12 1 1 1 12 1 1 1 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "add2.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 1 1 1 2 2 2 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 2 5 8 3 4 25 6 7 9 13 10 11 12 14 15 16 18 20 23 19 26 38 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 1.5076 1.2049 1.3313 1.0988 1.5035 1.1096 1.2065 1.3311 1.4238 1.4232 1.0985 1.0946 1.0988 1.0989 1.0987 1.0947 1.4571 1.4543 1.3905 1.1095 1.5227 1.101 1.1003 1.1014 1.5294 1.092 2.2411 1.494 1.0996 1.0998 1.1005 1.1 1.1007 1.1007 1.1035 1.0991 1.1094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 1 3 3 4 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 20 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 18 18 18 27 27 28 20 20 20 31 31 32 23 23 23 35 35 36 1 1 1 2 2 2 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 5 8 8 3 4 25 4 25 25 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 23 19 26 38 26 38 38 21 22 30 22 30 30 24 25 34 25 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 125.8372 110.4496 123.6923 109.0088 113.724 108.2998 111.3673 108.0063 106.2117 124.449 111.9071 123.5371 116.8336 116.9435 110.6492 106.183 110.5249 110.2092 109.1563 110.0913 110.6801 110.5994 106.1843 109.0986 110.1348 110.1186 114.841 118.2478 118.2628 111.2823 114.5016 106.8398 109.0012 105.9824 108.844 108.7227 107.6672 114.6158 106.1137 109.6571 109.7064 114.6063 96.7802 120.9643 90.1058 117.5769 108.587 112.4755 109.2879 110.8718 107.3193 108.559 108.1769 110.386 111.3502 111.0962 107.8561 108.0681 107.9515 113.1653 109.4553 112.9728 107.1012 106.5944 107.2155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 2 2 25 25 23 23 11 11 -1 -2 167.6711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 197.5066 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 5 5 5 8 8 8 2 5 1 1 3 3 25 25 1 1 1 3 3 3 4 4 4 2 6 4 4 4 1 1 1 20 20 20 23 23 23 18 18 18 23 23 23 18 18 18 20 20 20 17 17 17 19 19 19 38 38 38 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 2 2 2 2 2 2 8 8 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 7 7 9 9 9 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 3 4 25 3 4 25 13 13 6 7 6 7 6 7 17 24 34 17 24 34 17 24 34 9 9 10 11 12 14 15 16 19 26 38 19 26 38 21 22 30 21 22 30 24 25 34 24 25 34 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 98.3791 -26.5336 -144.3437 -80.0032 155.0841 37.2741 177.1235 -1.3003 -50.713 132.9378 -174.3532 9.2977 68.2962 -108.053 -158.5707 87.4009 -29.9005 -32.3134 -146.3417 96.3568 84.324 -29.7043 -147.0058 175.4489 -0.9393 59.498 179.0861 -61.535 -60.1803 60.8503 -179.6969 -74.5979 161.2406 40.6562 72.6539 -51.5077 -172.0921 -161.217 -46.6657 75.6917 51.5364 166.0877 -71.5548 30.5438 -62.6948 -179.1612 176.6716 83.433 -33.0334 71.4146 -169.5003 -50.3467 -53.9524 65.1327 -175.7137 -169.1172 -50.0321 69.1215 -179.038 -59.2705 61.0938 58.3745 178.142 -61.4936 -57.7931 61.9744 -177.6612 62.2244 -178.4112 -59.0264 -148.325 -28.9605 90.4242 -48.0816 71.2829 -169.3324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00090 0.00138 0.00170 0.00215 0.00257 0.00274 0.00285 0.00388 0.00464 0.00518 0.00805 0.00917 0.00946 0.01346 0.01638 0.02220 0.02394 0.03075 0.03597 0.03875 0.04247 0.04277 0.04339 0.04376 0.04403 0.04443 0.04476 0.04508 0.04632 0.04756 0.04994 0.05060 0.05332 0.06171 0.08094 0.08121 0.08303 0.08334 0.08517 0.08836 0.08923 0.10300 0.11527 0.11802 0.12031 0.12090 0.12421 0.12827 0.13155 0.13250 0.13590 0.13919 0.14384 0.15583 0.15987 0.16147 0.18688 0.18879 0.18965 0.19014 0.19409 0.20265 0.22182 0.23735 0.24543 0.24889 0.25198 0.25529 0.26908 0.27474 0.29061 0.30340 0.30984 0.31235 0.32041 0.32846 0.33768 0.33924 0.34078 0.34238 0.34411 0.34495 0.34572 0.34583 0.34633 0.34635 0.34674 0.34742 0.34803 0.34809 0.34868 0.34923 0.35346 0.35818 0.35913 0.36353 0.37409 0.37597 0.38980 0.39183 0.39851 0.42686 0.48168 0.49222 0.50195 0.91710 0.92835 Angle between quadratic step and forces= 74.49 degrees. 1 2 0.00026873 0.00000004 0.00000002 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 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 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 2.84897 2.27699 2.51583 2.07646 2.84112 2.09682 2.28001 2.51548 2.69058 2.68952 2.07584 2.06853 2.07643 2.07654 2.07632 2.06863 2.75357 2.74825 2.62772 2.09671 2.87740 2.08056 2.07924 2.08132 2.89007 2.06365 4.23512 2.82320 2.07803 2.07835 2.07956 2.07871 2.07996 2.08010 2.08534 2.07696 2.09654 2.19627 1.92771 2.15884 1.90256 1.98486 1.89019 1.94373 1.88506 1.85374 2.17204 1.95315 2.15613 2.03913 2.04105 1.93119 1.85324 1.92902 1.92351 1.90514 1.92146 1.93173 1.93032 1.85327 1.90413 1.92222 1.92193 2.00435 2.06381 2.06408 1.94224 1.99843 1.86471 1.90243 1.84974 1.89969 1.89757 1.87915 2.00042 1.85203 1.91388 1.91474 2.00026 1.68913 2.11123 1.57264 2.05210 1.89520 1.96307 1.90743 1.93508 1.87308 1.89471 1.88804 1.92660 1.94343 1.93899 1.88244 1.88614 1.88411 1.97511 1.91035 1.97175 1.86927 1.86042 1.87126 2.92641 3.44714 1.71704 -0.46310 -2.51927 -1.39632 2.70673 0.65056 3.09139 -0.02269 -0.88511 2.32020 -3.04304 0.16228 1.19199 -1.88588 -2.76758 1.52543 -0.52186 -0.56397 -2.55415 1.68174 1.47173 -0.51844 -2.56573 3.06216 -0.01639 1.03844 3.12564 -1.07399 -1.05034 1.06204 -3.13630 -1.30198 2.81418 0.70958 1.26805 -0.89898 -3.00357 -2.81377 -0.81447 1.32107 0.89948 2.89878 -1.24887 0.53309 -1.09423 -3.12695 3.08350 1.45618 -0.57654 1.24642 -2.95834 -0.87872 -0.94165 1.13678 -3.06678 -2.95165 -0.87323 1.20640 -3.12480 -1.03447 1.06629 1.01883 3.10917 -1.07327 -1.00868 1.08166 -3.10077 1.08602 -3.11386 -1.03021 -2.58876 -0.50546 1.57820 -0.83918 1.24412 -2.95541 -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 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00013 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00004 -0.00005 -0.00003 -0.00001 0.00001 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00003 0.00020 0.00006 -0.00023 -0.00001 -0.00013 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00006 -0.00017 0.00020 0.00011 0.00015 0.00021 0.00013 0.00017 0.00005 0.00007 -0.00001 -0.00003 -0.00010 -0.00011 -0.00005 -0.00006 -0.00015 -0.00016 -0.00006 -0.00023 -0.00023 -0.00013 -0.00020 -0.00020 -0.00010 0.00001 -0.00000 -0.00004 -0.00004 -0.00004 0.00013 0.00012 0.00011 -0.00000 -0.00000 0.00001 -0.00005 -0.00005 -0.00004 -0.00012 -0.00011 -0.00010 -0.00007 -0.00007 -0.00005 0.00001 0.00017 0.00015 -0.00004 0.00012 0.00011 -0.00012 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00013 -0.00012 -0.00012 -0.00007 -0.00007 -0.00008 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00007 -0.00022 -0.00024 -0.00025 -0.00006 -0.00008 -0.00009 -0.00042 -0.00044 -0.00044 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00013 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00004 -0.00005 -0.00003 -0.00001 0.00001 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00003 0.00020 0.00006 -0.00023 -0.00001 -0.00013 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00006 -0.00017 0.00020 0.00011 0.00015 0.00021 0.00013 0.00017 0.00005 0.00007 -0.00001 -0.00003 -0.00010 -0.00011 -0.00005 -0.00006 -0.00015 -0.00016 -0.00006 -0.00023 -0.00023 -0.00013 -0.00020 -0.00020 -0.00010 0.00001 -0.00000 -0.00004 -0.00004 -0.00004 0.00013 0.00012 0.00011 -0.00000 -0.00000 0.00001 -0.00005 -0.00005 -0.00004 -0.00012 -0.00011 -0.00010 -0.00007 -0.00007 -0.00005 0.00001 0.00017 0.00015 -0.00004 0.00012 0.00011 -0.00012 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00013 -0.00012 -0.00012 -0.00007 -0.00007 -0.00008 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00007 -0.00022 -0.00024 -0.00025 -0.00006 -0.00008 -0.00009 -0.00042 -0.00044 -0.00044 2.84896 2.27699 2.51581 2.07645 2.84110 2.09687 2.28000 2.51548 2.69058 2.68953 2.07584 2.06853 2.07643 2.07654 2.07632 2.06863 2.75357 2.74825 2.62770 2.09671 2.87739 2.08056 2.07924 2.08132 2.89007 2.06365 4.23499 2.82319 2.07803 2.07835 2.07957 2.07871 2.07996 2.08010 2.08534 2.07697 2.09654 2.19626 1.92772 2.15884 1.90260 1.98487 1.89017 1.94377 1.88502 1.85372 2.17203 1.95316 2.15613 2.03913 2.04105 1.93120 1.85325 1.92903 1.92351 1.90513 1.92145 1.93174 1.93031 1.85327 1.90413 1.92222 1.92193 2.00435 2.06381 2.06406 1.94225 1.99843 1.86470 1.90243 1.84975 1.89968 1.89756 1.87916 2.00042 1.85203 1.91387 1.91475 2.00029 1.68934 2.11128 1.57241 2.05209 1.89507 1.96307 1.90742 1.93509 1.87309 1.89469 1.88804 1.92661 1.94343 1.93899 1.88244 1.88615 1.88410 1.97512 1.91033 1.97177 1.86926 1.86042 1.87126 2.92647 3.44697 1.71724 -0.46299 -2.51912 -1.39610 2.70686 0.65072 3.09144 -0.02262 -0.88512 2.32017 -3.04314 0.16216 1.19195 -1.88594 -2.76774 1.52528 -0.52192 -0.56421 -2.55438 1.68161 1.47154 -0.51864 -2.56583 3.06217 -0.01640 1.03839 3.12560 -1.07403 -1.05022 1.06216 -3.13619 -1.30198 2.81418 0.70960 1.26800 -0.89903 -3.00361 -2.81389 -0.81458 1.32097 0.89941 2.89871 -1.24892 0.53310 -1.09406 -3.12680 3.08346 1.45630 -0.57644 1.24630 -2.95844 -0.87882 -0.94177 1.13668 -3.06689 -2.95178 -0.87334 1.20628 -3.12488 -1.03454 1.06621 1.01878 3.10911 -1.07333 -1.00873 1.08160 -3.10084 1.08580 -3.11410 -1.03045 -2.58882 -0.50554 1.57811 -0.83960 1.24368 -2.95585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001078 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.778836e-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 1 1 1 2 2 2 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 2 5 8 3 4 25 6 7 9 13 10 11 12 14 15 16 18 20 23 19 26 38 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 1.5076 1.2049 1.3313 1.0988 1.5035 1.1096 1.2065 1.3311 1.4238 1.4232 1.0985 1.0946 1.0988 1.0989 1.0987 1.0947 1.4571 1.4543 1.3905 1.1095 1.5227 1.101 1.1003 1.1014 1.5294 1.092 2.2411 1.494 1.0996 1.0998 1.1005 1.1 1.1007 1.1007 1.1035 1.0991 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 1 3 3 4 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 20 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 18 18 18 27 27 28 20 20 20 31 31 32 23 23 23 35 35 36 1 1 1 2 2 2 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 5 8 8 3 4 25 4 25 25 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 23 19 26 38 26 38 38 21 22 30 22 30 30 24 25 34 25 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 125.8372 110.4496 123.6923 109.0088 113.724 108.2998 111.3673 108.0063 106.2117 124.449 111.9071 123.5371 116.8336 116.9435 110.6492 106.183 110.5249 110.2092 109.1563 110.0913 110.6801 110.5994 106.1843 109.0986 110.1348 110.1186 114.841 118.2478 118.2628 111.2823 114.5016 106.8398 109.0012 105.9824 108.844 108.7227 107.6672 114.6158 106.1137 109.6571 109.7064 114.6063 96.7802 120.9643 90.1058 117.5769 108.587 112.4755 109.2879 110.8718 107.3193 108.559 108.1769 110.386 111.3502 111.0962 107.8561 108.0681 107.9515 113.1653 109.4553 112.9728 107.1012 106.5944 107.2155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 2 25 23 11 -1 167.6711 -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 5 5 5 8 8 8 2 5 1 1 3 3 25 25 1 1 1 3 3 3 4 4 4 2 6 4 4 4 1 1 1 20 20 20 23 23 23 18 18 18 23 23 23 18 18 18 20 20 20 17 17 17 19 19 19 38 38 38 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 2 2 2 2 2 2 8 8 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 7 7 9 9 9 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 3 4 25 3 4 25 13 13 6 7 6 7 6 7 17 24 34 17 24 34 17 24 34 9 9 10 11 12 14 15 16 19 26 38 19 26 38 21 22 30 21 22 30 24 25 34 24 25 34 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 98.3791 -26.5336 -144.3437 -80.0032 155.0841 37.2741 177.1235 -1.3003 -50.713 132.9378 -174.3532 9.2977 68.2962 -108.053 -158.5707 87.4009 -29.9005 -32.3134 -146.3417 96.3568 84.324 -29.7043 -147.0058 175.4489 -0.9393 59.498 179.0861 -61.535 -60.1803 60.8503 -179.6969 -74.5979 161.2406 40.6562 72.6539 -51.5077 -172.0921 -161.217 -46.6657 75.6917 51.5364 166.0877 -71.5548 30.5438 -62.6948 -179.1612 176.6716 83.433 -33.0334 71.4146 -169.5003 -50.3467 -53.9524 65.1327 -175.7137 -169.1172 -50.0321 69.1215 -179.038 -59.2705 61.0938 58.3745 178.142 -61.4936 -57.7931 61.9744 -177.6612 62.2244 -178.4112 -59.0264 -148.325 -28.9605 90.4242 -48.0816 71.2829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 350 A 334 A 334 554 350 64 63 1221.8733415326 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0296595159 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.507610 0.000000 2.135281 1.098814 0.000000 2.521335 1.503454 2.161383 0.000000 1.204929 2.419066 2.989840 2.895482 0.000000 2.992313 2.401727 3.279071 1.206528 3.113070 0.000000 3.542209 2.350675 2.416652 1.331133 3.866573 2.236568 0.000000 1.331318 2.334052 2.759954 3.634426 2.236963 4.086886 4.638402 0.000000 4.763664 3.676700 3.840424 2.347369 4.891944 2.653724 1.423793 5.927397 0.000000 4.864175 4.066958 4.350195 2.654429 4.722317 2.644345 2.082534 6.129600 1.098487 0.000000 5.521177 4.369976 4.280497 3.231207 5.674905 3.716583 2.023389 6.652774 1.094617 1.798781 0.000000 5.187700 4.024417 4.346350 2.666905 5.423891 2.680690 2.081249 6.260820 1.098802 1.790585 1.797747 0.000000 2.348424 3.667398 4.054867 4.837053 2.658104 5.130842 5.873859 1.423234 7.110976 7.167568 7.858163 7.490819 0.000000 2.661190 4.028033 4.217058 5.158003 2.672260 5.552793 6.052551 2.082713 7.292314 7.280713 7.956230 7.815911 1.098859 0.000000 2.664575 4.060658 4.666118 4.984010 2.664741 5.017801 6.145217 2.081631 7.252027 7.186373 8.097832 7.565607 1.098739 1.790197 0.000000 3.231927 4.351504 4.656181 5.638639 3.720659 5.968268 6.656841 2.022970 7.941426 8.089602 8.665593 8.261105 1.094673 1.798317 1.798041 0.000000 4.880114 3.770138 4.094776 4.095100 5.930856 4.445085 4.511246 4.881191 5.280543 6.100670 5.825959 4.839727 6.183300 6.955939 6.509550 6.316932 0.000000 5.138190 3.777355 4.002723 3.644146 6.056201 4.041000 3.694401 5.483412 4.205527 5.130925 4.631187 3.676216 6.868810 7.511295 7.181280 7.186822 1.457126 0.000000 4.497412 3.029715 3.088212 2.886891 5.375779 3.548035 2.736467 4.989594 3.425358 4.392867 3.788720 3.145679 6.407057 6.918130 6.793920 6.822969 2.127885 1.109530 0.000000 5.389717 4.344575 4.367644 5.007216 6.546372 5.580121 5.294766 5.137178 6.224614 7.111531 6.615446 5.930406 6.391641 7.110315 6.912331 6.335637 1.454312 2.453308 2.861943 0.000000 5.820906 4.992314 5.108379 5.768729 6.992964 6.236725 6.217227 5.348803 7.174372 8.005737 7.635905 6.850426 6.458118 7.266243 6.945116 6.237279 2.086365 3.361264 3.877003 1.100286 0.000000 6.333513 5.164455 5.082147 5.665038 7.467895 6.260075 5.740900 6.168155 6.526840 7.498169 6.779253 6.166155 7.450086 8.126419 7.988134 7.404765 2.073718 2.590101 3.107451 1.101388 1.759649 0.000000 4.087573 3.307138 3.942171 3.722975 5.085128 3.841981 4.525779 4.013218 5.366515 5.986234 6.115394 4.978094 5.202264 6.078202 5.372744 5.362199 1.390531 2.444322 2.855576 2.442079 2.660641 3.329329 0.000000 4.104306 3.367429 4.192365 3.377910 4.913437 3.178936 4.273485 4.291102 4.905581 5.407650 5.766793 4.410435 5.430621 6.293756 5.413477 5.752523 2.095394 2.619880 3.018186 3.403883 3.695099 4.162149 1.092036 0.000000 2.134146 1.109589 1.786718 2.103106 3.208957 2.751323 2.968438 2.441758 4.190243 4.716303 4.903568 4.272812 3.841735 4.442803 4.220573 4.307895 2.773460 3.078530 2.586307 3.381513 3.953422 4.280797 2.241131 2.494844 0.000000 5.627408 4.371757 4.844147 3.760830 6.345324 3.727459 3.877901 6.160045 3.936172 4.716216 4.504419 3.087461 7.478110 8.153982 7.584592 7.910700 2.506383 1.522652 2.156303 3.796305 4.523699 3.919602 2.975219 2.564803 3.798758 0.000000 4.973188 3.868420 4.533353 3.080459 5.560987 2.785975 3.449783 5.618514 3.495512 4.084972 4.283733 2.674736 6.865717 7.535443 6.856078 7.394474 2.901832 2.192687 2.487610 4.302653 4.966267 4.657738 2.863097 2.125491 3.413302 1.099645 0.000000 6.265168 4.931502 5.279214 4.106956 6.894014 4.114670 3.891989 6.933775 3.617250 4.446201 3.995946 2.672980 8.275516 8.864518 8.401861 8.775098 3.426902 2.152762 2.512393 4.560733 5.388237 4.498421 4.029711 3.617883 4.540862 1.099816 1.771691 0.000000 6.386391 5.232432 5.766463 4.718660 7.129642 4.547370 4.954514 6.785982 4.982215 5.700128 5.559274 4.069707 8.048431 8.817189 8.094186 8.391921 2.724106 2.173349 3.080465 3.989938 4.512408 4.034446 3.158785 2.746874 4.522346 1.100458 1.786208 1.782053 0.000000 4.729486 3.754315 3.459590 4.719743 5.908262 5.547472 4.916889 4.416713 6.068143 6.929721 6.368268 6.047295 5.662370 6.210883 6.375138 5.609162 2.511341 3.175168 3.022524 1.529359 2.163718 2.165172 3.149107 4.103006 3.019720 4.638456 4.977148 5.291095 5.110642 0.000000 5.573963 4.711121 4.283684 5.750717 6.752537 6.621274 5.874122 5.115676 7.034673 7.916882 7.242191 7.051952 6.238795 6.728021 7.042484 6.039743 3.446636 4.123794 4.006545 2.172785 2.495380 2.492987 4.127573 5.132702 4.045658 5.617768 6.034621 6.222597 6.023265 1.100008 0.000000 4.616697 3.436512 2.935833 4.234714 5.717947 5.195065 4.167971 4.583839 5.291386 6.202303 5.464295 5.363626 5.910552 6.325704 6.634089 6.031155 2.800768 2.932857 2.460601 2.185424 3.088484 2.534537 3.555726 4.324595 2.948031 4.404523 4.755008 4.869002 5.065302 1.100665 1.778756 0.000000 3.884659 3.179129 2.992836 4.382461 5.083988 5.173875 4.817835 3.395845 6.087443 6.821222 6.514328 6.152000 4.588575 5.168552 5.323193 4.508504 2.810277 3.640782 3.394103 2.182297 2.526408 3.087661 2.932965 3.874257 2.451615 4.957313 5.064006 5.711988 5.457906 1.100741 1.781211 1.780426 0.000000 4.468810 4.119176 4.738945 4.845271 5.482840 4.922163 5.785060 3.959630 6.733709 7.275557 7.507535 6.411071 4.869805 5.869685 5.015659 4.755093 2.510620 3.833134 4.241894 2.939495 2.582299 3.928767 1.493973 2.221496 3.064156 4.401489 4.266096 5.478326 4.389961 3.556875 4.300537 4.294642 3.094566 0.000000 4.369525 4.111318 4.533579 5.124300 5.469963 5.413681 5.998570 3.614000 7.104554 7.682377 7.799769 6.919172 4.475461 5.427086 4.828519 4.188835 2.883007 4.242229 4.487818 2.796939 2.331401 3.849865 2.178714 3.091978 3.105565 5.096316 5.029574 6.121221 5.202643 3.036084 3.607707 3.915293 2.415796 1.103516 0.000000 4.217947 4.196527 4.977653 4.877017 5.081432 4.764228 5.988571 3.688458 6.911759 7.299216 7.785378 6.625173 4.379122 5.439822 4.314391 4.309063 3.405760 4.573028 4.887042 3.991256 3.672943 4.997066 2.129258 2.419002 3.286488 4.910147 4.539767 5.988556 4.914261 4.450987 5.219538 5.112162 3.812181 1.099081 1.771731 0.000000 5.575484 5.177285 5.766418 5.805949 6.572664 5.813925 6.686407 5.042017 7.538840 8.120097 8.291079 7.099915 5.875567 6.899179 5.979243 5.660296 2.862488 4.236669 4.863352 3.172067 2.535691 3.981334 2.180967 2.812855 4.098408 4.714148 4.730003 5.795305 4.446907 4.108317 4.711502 4.934460 3.847116 1.109439 1.774232 1.777813 0.000000 6.092799 4.688593 4.728316 4.588987 7.039386 5.062372 4.413236 6.383100 4.819212 5.828531 5.033099 4.279880 7.779160 8.392327 8.165728 8.032038 2.065161 1.100986 1.765200 2.537722 3.474863 2.187639 3.330654 3.629567 4.021277 2.147925 3.079193 2.407955 2.556117 3.342101 4.084901 3.046907 4.081113 4.573479 4.882295 5.433706 4.811968 0.000000 C11H22NO4(2) 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 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4481,.1628,-.1424;-1.0954,-.3554,-.5601;-1.0393,-.3655,-1.6575;-.7584,-1.7016,.0181;-3.393,-.5116,.1804;-.8409,-1.9817,1.1888;-.281,-2.5333,-.9052;-2.4781,1.4921,-.2096;.1664,-3.8071,-.453;-.6514,-4.3538,.0357;.5023,-4.3465,-1.3443;.9985,-3.6939,.2556;-3.7154,2.1255,.0961;-4.5028,1.7926,-.5943;-4.0215,1.8989,1.1267;-3.5441,3.2007,-.0179;2.3543,.9519,.2174;2.6553,-.4336,-.1188;1.8828,-.862,-.7902;2.602,1.9074,-.8506;2.674,2.9147,-.4136;3.5945,1.686,-1.2737;1.3059,1.2032,1.0957;1.1374,.4204,1.8383;-.3223,.3458,-.1836;2.8313,-1.3512,1.0834;1.8817,-1.556,1.5986;3.2362,-2.3169,.7471;3.5364,-.917,1.8081;1.5541,1.9036,-1.9645;1.8175,2.637,-2.7409;1.4825,.9155,-2.444;.5587,2.1636,-1.5729;.933,2.6012,1.4676;.5979,3.2047,.6066;.1043,2.5794,2.1892;1.7662,3.1602,1.9412;3.5906,-.4249,-.6996; 0.4957975 0.3954172 0.2657465 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= 350 350 350 350 350 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -787.229660568272 -787.229660568 1 0.7539 7.793054005598e+02 -4.278208960386e+03 1.489830217241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145469786 LenY= 3145346845 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7539 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 11500 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.44D-14 1.00D-09 XBig12= 1.03D+02 2.45D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.44D-14 1.00D-09 XBig12= 1.17D+01 6.18D-01. 114 vectors produced by pass 2 Test12= 3.44D-14 1.00D-09 XBig12= 2.74D-01 1.15D-01. 114 vectors produced by pass 3 Test12= 3.44D-14 1.00D-09 XBig12= 4.34D-03 5.66D-03. 114 vectors produced by pass 4 Test12= 3.44D-14 1.00D-09 XBig12= 4.20D-05 5.28D-04. 114 vectors produced by pass 5 Test12= 3.44D-14 1.00D-09 XBig12= 4.13D-07 4.48D-05. 114 vectors produced by pass 6 Test12= 3.44D-14 1.00D-09 XBig12= 3.98D-09 5.19D-06. 47 vectors produced by pass 7 Test12= 3.44D-14 1.00D-09 XBig12= 2.94D-11 4.18D-07. 4 vectors produced by pass 8 Test12= 3.44D-14 1.00D-09 XBig12= 2.42D-13 2.66D-08. 3 vectors produced by pass 9 Test12= 3.44D-14 1.00D-09 XBig12= 2.55D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 852 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.528 -8.149 187.448 -10.524 3.356 163.188 140.771 0.723 149.374 -8.681 0.248 142.282 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 C C H C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 1 -0.00201 0.03342 -0.00045 -0.00133 0.00187 0.00054 0.00288 -0.00055 -0.00002 0.00002 -0.00000 0.00004 0.00001 -0.00000 0.00001 0.00001 0.07353 -0.00155 0.00530 -0.00255 0.00163 0.00078 0.17064 -0.00693 -0.00256 0.00505 -0.00009 -0.00030 0.00012 0.01521 -0.00034 -0.00026 -0.00025 -0.02242 0.00966 0.00099 0.02011 0.00028 -2.25703 37.57413 -2.00901 -1.50026 -1.13117 -0.32830 -1.74422 0.33593 -0.02193 0.07717 -0.00583 0.16076 0.01055 -0.01555 0.02809 0.04551 23.75820 -1.73794 23.68734 -2.86589 7.27794 3.49273 191.82917 -30.98181 -11.44819 5.67807 -0.41222 -1.33573 0.51471 17.09887 -1.52047 -1.15253 -1.11051 -25.20090 43.19893 4.40955 89.87419 1.26702 -0.80537 13.40738 -0.71687 -0.53533 -0.40363 -0.11715 -0.62238 0.11987 -0.00783 0.02754 -0.00208 0.05736 0.00376 -0.00555 0.01002 0.01624 8.47752 -0.62014 8.45223 -1.02262 2.59695 1.24629 68.44942 -11.05508 -4.08500 2.02608 -0.14709 -0.47662 0.18366 6.10130 -0.54254 -0.41125 -0.39626 -8.99231 15.41445 1.57344 32.06935 0.45210 -0.75286 12.53338 -0.67014 -0.50043 -0.37732 -0.10951 -0.58181 0.11205 -0.00732 0.02574 -0.00194 0.05362 0.00352 -0.00519 0.00937 0.01518 7.92488 -0.57971 7.90125 -0.95596 2.42766 1.16505 63.98732 -10.33442 -3.81870 1.89400 -0.13750 -0.44555 0.17169 5.70357 -0.50717 -0.38444 -0.37042 -8.40611 14.40961 1.47087 29.97880 0.42263 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 0.003217 0.012846 -0.000904 0.002179 -0.002505 0.002199 -0.000169 0.004355 -0.000644 -0.000486 -0.000638 -0.001107 0.001795 0.001196 0.001725 0.001333 0.344449 -0.004460 -0.004747 -0.006430 -0.002824 0.000913 0.344906 -0.020563 0.010850 -0.004739 -0.003804 -0.001054 0.000349 0.006912 -0.002303 -0.003724 -0.003307 -0.011994 -0.005371 -0.001450 -0.004511 0.001026 -0.001942 0.000469 -0.002966 0.001843 -0.004949 0.001097 0.001655 -0.001743 0.001588 0.001193 0.001105 0.002281 -0.000793 -0.000597 -0.000809 -0.000441 -0.271481 0.013067 0.005596 0.000888 0.005405 -0.004582 -0.369297 0.008459 -0.006904 0.006546 0.007296 0.003341 0.001975 -0.014628 -0.001224 -0.002609 -0.004083 0.019742 0.013608 0.002731 0.008992 0.001097 -0.001276 -0.013315 0.003870 -0.004022 0.007455 -0.003297 -0.001486 -0.002612 -0.000943 -0.000706 -0.000467 -0.001174 -0.001002 -0.000599 -0.000916 -0.000892 -0.072968 -0.008607 -0.000849 0.005542 -0.002581 0.003670 0.024390 0.012103 -0.003946 -0.001806 -0.003493 -0.002287 -0.002324 0.007716 0.003527 0.006333 0.007390 -0.007748 -0.008237 -0.001281 -0.004480 -0.002123 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 0.001407 0.029661 0.002797 0.005002 0.000253 0.003950 0.000554 -0.001011 0.000390 0.000603 0.000230 0.000233 -0.000645 -0.000293 -0.000439 -0.001001 0.143743 -0.010025 -0.001881 0.003481 0.004858 0.003476 0.193412 0.023992 0.023054 -0.005708 -0.001899 -0.002560 -0.004966 -0.000896 0.000585 0.000270 -0.002085 -0.003880 -0.005788 -0.008226 0.001872 -0.006637 0.000646 0.019392 0.003167 0.002300 -0.004288 -0.000079 0.001187 0.001614 0.000282 0.000065 0.000083 0.000057 0.000414 0.000439 -0.000205 0.000390 0.384383 -0.006161 -0.002082 -0.008794 -0.003537 -0.007147 0.584651 0.010721 0.025090 0.001564 0.000603 0.000123 0.002513 0.016059 -0.000336 0.000775 0.002236 -0.000980 0.001082 -0.005448 0.001543 -0.004328 0.000941 0.015797 0.002497 0.001716 0.005014 -0.000821 0.001559 -0.000062 0.000503 0.000171 0.000663 0.000263 -0.000075 -0.000058 0.000082 -0.000149 0.086655 0.004691 0.007929 -0.013790 -0.006819 -0.003829 0.142784 -0.047203 0.017125 -0.005137 -0.003533 -0.000174 -0.003230 -0.004458 -0.003780 0.001286 -0.005595 0.008044 -0.002919 0.009919 0.007199 0.005565 -0.1498 0.8584 -0.4907 -0.2775 0.4398 0.8541 0.949 0.2642 0.1723 -0.0027 -0.001 0.0037 -0.366 -0.134 0.5 -0.13 -0.048 0.178 -0.122 -0.045 0.167 1 C 13 -0.2603 0.732 -0.6296 -0.6464 0.3522 0.6768 0.7172 0.5832 0.3815 -0.0237 -0.0236 0.0473 -3.176 -3.169 6.345 -1.133 -1.131 2.264 -1.059 -1.057 2.116 2 C 13 -0.5498 0.8344 -0.0389 0.6941 0.4305 -0.577 0.4647 0.3442 0.8158 -0.0049 -0.0018 0.0067 -2.628 -0.962 3.589 -0.938 -0.343 1.281 -0.877 -0.321 1.197 3 H 1 -0.3007 -0.0199 0.9535 -0.6432 0.7424 -0.1873 0.7041 0.6697 0.236 -0.0048 -0.0029 0.0077 -0.642 -0.392 1.034 -0.229 -0.14 0.369 -0.214 -0.131 0.345 4 C 13 -0.3853 0.8352 -0.3925 0.8742 0.4665 0.1345 -0.2954 0.2914 0.9099 -0.0074 -0.003 0.0105 0.537 0.219 -0.756 0.192 0.078 -0.27 0.179 0.073 -0.252 5 O 17 -0.226 0.3495 0.9093 -0.6222 0.6664 -0.4108 0.7496 0.6585 -0.0668 -0.0036 -0.0021 0.0057 0.26 0.151 -0.411 0.093 0.054 -0.147 0.087 0.05 -0.137 6 O 17 -0.3825 -0.2796 0.8806 0.8588 -0.4593 0.2272 0.3409 0.8431 0.4158 -0.0025 -2.0E-4 0.0026 0.181 0.011 -0.192 0.064 0.004 -0.068 0.06 0.004 -0.064 7 O 17 -0.2308 -0.1389 0.963 0.1152 0.9789 0.1688 0.9662 -0.1498 0.2099 -0.003 -0.0019 0.0049 0.216 0.136 -0.352 0.077 0.048 -0.126 0.072 0.045 -0.117 8 O 17 -0.4313 -0.1035 0.8963 0.8842 -0.246 0.3971 0.1794 0.9637 0.1977 -0.0011 -6.0E-4 0.0018 -0.153 -0.084 0.237 -0.054 -0.03 0.084 -0.051 -0.028 0.079 9 C 13 -0.2301 -0.0144 0.9731 0.924 -0.3172 0.2138 0.3055 0.9483 0.0863 -7.0E-4 -7.0E-4 0.0014 -0.387 -0.362 0.748 -0.138 -0.129 0.267 -0.129 -0.121 0.25 10 H 1 0.0312 -0.3465 0.9375 0.9922 -0.1025 -0.0709 0.1207 0.9324 0.3406 -7.0E-4 -7.0E-4 0.0014 -0.378 -0.356 0.734 -0.135 -0.127 0.262 -0.126 -0.119 0.245 11 H 1 -0.4084 -0.0414 0.9119 0.9102 -0.0941 0.4034 0.0691 0.9947 0.0761 -0.0012 -0.0011 0.0023 -0.646 -0.59 1.236 -0.231 -0.211 0.441 -0.216 -0.197 0.412 12 H 1 -0.1727 -0.1399 0.975 0.2009 0.964 0.1739 0.9643 -0.2259 0.1383 -0.0011 -9.0E-4 0.002 -0.143 -0.126 0.269 -0.051 -0.045 0.096 -0.048 -0.042 0.09 13 C 13 -0.2451 -0.1532 0.9573 0.1117 0.9764 0.1849 0.963 -0.1523 0.2222 -7.0E-4 -6.0E-4 0.0013 -0.375 -0.342 0.717 -0.134 -0.122 0.256 -0.125 -0.114 0.239 14 H 1 -0.0187 -0.5151 0.857 0.1837 0.8408 0.5093 0.9828 -0.1669 -0.0789 -0.001 -9.0E-4 0.0018 -0.513 -0.456 0.969 -0.183 -0.163 0.346 -0.171 -0.152 0.323 15 H 1 -0.2584 -0.2275 0.9389 0.3456 0.8858 0.3097 0.9021 -0.4045 0.1503 -0.001 -9.0E-4 0.0018 -0.514 -0.472 0.986 -0.183 -0.168 0.352 -0.171 -0.157 0.329 16 H 1 0.0435 0.9095 -0.4135 -0.5346 0.3709 0.7594 0.844 0.188 0.5023 -0.304 -0.3013 0.6053 -11.725 -11.619 23.344 -4.184 -4.146 8.33 -3.911 -3.876 7.787 17 N 14 0.6543 0.1159 0.7473 0.6225 0.4786 -0.6192 -0.4295 0.8703 0.241 -0.0133 -0.006 0.0193 -1.781 -0.811 2.592 -0.636 -0.289 0.925 -0.594 -0.27 0.864 18 C 13 0.4465 -0.4403 0.779 0.8791 0.378 -0.2903 -0.1666 0.8144 0.5558 -0.0065 -0.0049 0.0114 -3.481 -2.597 6.078 -1.242 -0.927 2.169 -1.161 -0.866 2.028 19 H 1 0.5951 0.485 0.6408 0.7365 -0.6482 -0.1935 -0.3215 -0.5871 0.7429 -0.0131 -0.0072 0.0202 -1.753 -0.964 2.717 -0.625 -0.344 0.969 -0.585 -0.322 0.906 20 C 13 0.356 0.3452 0.8684 0.854 -0.4975 -0.1524 0.3794 0.7958 -0.4719 -0.0067 -0.005 0.0118 -3.597 -2.68 6.277 -1.283 -0.956 2.24 -1.2 -0.894 2.094 21 H 1 -0.3269 0.9367 0.1253 0.7228 0.1625 0.6717 -0.6088 -0.3101 0.7302 -0.0063 -0.0049 0.0113 -3.365 -2.64 6.005 -1.201 -0.942 2.143 -1.123 -0.881 2.003 22 H 1 -0.6038 0.4834 0.6339 0.1636 0.8534 -0.4949 0.7802 0.1952 0.5944 -0.4237 -0.415 0.8387 -56.852 -55.694 112.545 -20.286 -19.873 40.159 -18.964 -18.577 37.541 23 C 13 -0.5899 0.6133 0.5253 0.7983 0.3451 0.4936 0.1215 0.7105 -0.6931 -0.055 -0.0036 0.0586 -29.372 -1.9 31.271 -10.481 -0.678 11.158 -9.797 -0.634 10.431 24 H 1 0.7063 -0.5628 -0.4294 -0.0884 -0.6719 0.7353 0.7024 0.4814 0.5244 -0.0228 -0.0226 0.0454 -12.15 -12.064 24.214 -4.335 -4.305 8.64 -4.053 -4.024 8.077 25 H 1 0.8931 0.4254 0.1461 -0.2877 0.2906 0.9126 -0.3457 0.8571 -0.382 -0.0072 -0.0039 0.0111 -0.966 -0.528 1.495 -0.345 -0.188 0.533 -0.322 -0.176 0.499 26 C 13 -0.0794 0.2732 0.9587 0.9843 0.1737 0.032 -0.1577 0.9461 -0.2827 -0.0045 -0.0041 0.0087 -2.427 -2.198 4.625 -0.866 -0.784 1.65 -0.81 -0.733 1.543 27 H 1 -0.4012 -0.1538 0.903 0.8153 0.3893 0.4285 -0.4175 0.9082 -0.0308 -0.0023 -0.0022 0.0045 -1.234 -1.18 2.414 -0.44 -0.421 0.861 -0.412 -0.394 0.805 28 H 1 0.2626 0.6122 0.7458 0.7586 0.3467 -0.5517 -0.5963 0.7106 -0.3733 -0.0041 -0.0037 0.0078 -2.183 -2.0 4.182 -0.779 -0.714 1.492 -0.728 -0.667 1.395 29 H 1 -0.1702 0.9406 0.2938 0.7042 0.3247 -0.6314 0.6893 -0.0994 0.7176 -0.0159 -0.0079 0.0238 -2.128 -1.06 3.188 -0.759 -0.378 1.138 -0.71 -0.354 1.063 30 C 13 -0.3063 0.8425 0.4432 0.9492 0.2349 0.2095 -0.0724 -0.4848 0.8716 -0.0034 -0.0022 0.0057 -1.827 -1.191 3.019 -0.652 -0.425 1.077 -0.61 -0.397 1.007 31 H 1 0.9852 -0.1627 -0.0547 0.1529 0.9766 -0.1511 0.078 0.1405 0.987 -0.0038 -0.0028 0.0066 -2.034 -1.476 3.509 -0.726 -0.527 1.252 -0.678 -0.492 1.171 32 H 1 0.3449 0.8902 0.2975 0.9155 -0.2492 -0.3157 0.2069 -0.3813 0.901 -0.0068 -0.0035 0.0103 -3.607 -1.873 5.48 -1.287 -0.668 1.955 -1.203 -0.625 1.828 33 H 1 0.9929 0.1186 0.0042 0.0268 -0.2583 0.9657 -0.1156 0.9588 0.2597 -0.0125 -0.0099 0.0224 -1.672 -1.332 3.004 -0.597 -0.475 1.072 -0.558 -0.444 1.002 34 C 13 -0.1762 0.0827 0.9809 0.9467 0.2871 0.1459 -0.2696 0.9543 -0.1289 -0.0087 -0.007 0.0156 -4.63 -3.713 8.343 -1.652 -1.325 2.977 -1.544 -1.239 2.783 35 H 1 0.2684 0.7039 -0.6576 0.8324 0.1742 0.5262 -0.4849 0.6886 0.5391 -0.0097 -0.0066 0.0163 -5.162 -3.53 8.691 -1.842 -1.26 3.101 -1.722 -1.177 2.899 36 H 1 -0.2201 -0.3644 0.9049 0.9659 -0.2112 0.1499 0.1364 0.907 0.3984 -0.0078 -0.0047 0.0124 -4.138 -2.498 6.635 -1.476 -0.891 2.368 -1.38 -0.833 2.213 37 H 1 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT13226.200S 2026-01-21T13:36:44.000 -19.31381 -19.31211 -19.25455 -19.25406 -14.45667 -10.44018 -10.43887 -10.35440 -10.35411 -10.32596 -10.32429 -10.31882 -10.30388 -10.29100 -10.29067 -10.28857 -1.21657 -1.21194 -1.12129 -1.11613 -1.03567 -0.89516 -0.86132 -0.84836 -0.83783 -0.80268 -0.79528 -0.72851 -0.71659 -0.67900 -0.65445 -0.62848 -0.61870 -0.60450 -0.59535 -0.58706 -0.57734 -0.57037 -0.56371 -0.56026 -0.55181 -0.52742 -0.51805 -0.51232 -0.50008 -0.49379 -0.48473 -0.48231 -0.47731 -0.46651 -0.46157 -0.45492 -0.44853 -0.44722 -0.44504 -0.43417 -0.42396 -0.41753 -0.39975 -0.39682 -0.37547 -0.37386 -0.36348 -0.20888 0.07212 0.07984 0.12939 0.14068 0.15719 0.16069 0.16781 0.17872 0.18844 0.19556 0.19808 0.20171 0.20628 0.20906 0.21624 0.22177 0.22233 0.22646 0.22980 0.23094 0.23524 0.23848 0.25600 0.26032 0.26960 0.28600 0.30168 0.30378 0.31435 0.32081 0.32658 0.33397 0.35720 0.36562 0.37350 0.39513 0.41867 0.43988 0.48345 0.49768 0.50612 0.51434 0.51676 0.51870 0.53161 0.53855 0.54334 0.54806 0.55705 0.57011 0.57559 0.58087 0.59020 0.60824 0.61676 0.63648 0.63748 0.67136 0.67983 0.68327 0.70508 0.70830 0.71227 0.71909 0.71987 0.72636 0.72776 0.73106 0.73727 0.73913 0.73979 0.74473 0.74997 0.75478 0.76095 0.76244 0.76728 0.77074 0.77548 0.78240 0.78805 0.79141 0.79295 0.79545 0.80943 0.81711 0.81811 0.82430 0.83018 0.83211 0.84866 0.86251 0.87659 0.87830 0.89622 0.92428 0.93749 0.95908 0.97247 0.98876 1.01287 1.02640 1.03943 1.05504 1.08372 1.08845 1.10806 1.11886 1.14940 1.16675 1.17232 1.19017 1.21171 1.22057 1.24390 1.24619 1.25698 1.26428 1.29817 1.30912 1.32447 1.34518 1.36385 1.38804 1.40128 1.41814 1.42858 1.43398 1.44533 1.47222 1.49914 1.51072 1.52075 1.56390 1.59224 1.59624 1.59747 1.60544 1.62980 1.63289 1.63578 1.64480 1.65471 1.67081 1.68062 1.70613 1.73315 1.76708 1.78023 1.78663 1.79887 1.81167 1.82969 1.83111 1.84096 1.84482 1.85272 1.85640 1.85828 1.86595 1.87342 1.87771 1.88715 1.89407 1.90017 1.91288 1.91586 1.92328 1.92687 1.93431 1.93755 1.94644 1.96729 1.97818 1.98224 1.98812 1.99150 1.99399 1.99995 2.00493 2.00877 2.02634 2.03102 2.04054 2.05955 2.06241 2.08643 2.09794 2.11308 2.12730 2.14104 2.17459 2.17889 2.18625 2.23247 2.23848 2.25721 2.26770 2.29005 2.30929 2.32155 2.34394 2.36414 2.39347 2.40016 2.40437 2.42838 2.44925 2.45651 2.46961 2.48501 2.50001 2.51239 2.52680 2.54514 2.57751 2.59770 2.60349 2.63102 2.63281 2.64210 2.64723 2.66095 2.71518 2.72803 2.73074 2.74630 2.75347 2.76916 2.77113 2.78445 2.78754 2.82351 2.86964 2.88685 2.89116 2.89551 2.91927 2.93710 2.95351 2.96299 2.98046 2.98876 2.99409 3.01458 3.02397 3.04571 3.05068 3.06130 3.06541 3.07176 3.08195 3.09834 3.11049 3.12051 3.13772 3.16583 3.21898 3.24613 3.29655 3.30844 3.32849 3.33928 3.38614 3.51315 3.52361 3.67390 3.72289 3.75291 3.76811 -19.31380 -19.31212 -19.25449 -19.25404 -14.45219 -10.44021 -10.43886 -10.35439 -10.35411 -10.32611 -10.32442 -10.31815 -10.29476 -10.29124 -10.29091 -10.28822 -1.21652 -1.21191 -1.12122 -1.11606 -1.02464 -0.89426 -0.86017 -0.83865 -0.83777 -0.79911 -0.79472 -0.72266 -0.71532 -0.67888 -0.65437 -0.62225 -0.61345 -0.60351 -0.59455 -0.58307 -0.57710 -0.57022 -0.56264 -0.55486 -0.54600 -0.52580 -0.51739 -0.50888 -0.49500 -0.49131 -0.48203 -0.47891 -0.47482 -0.46425 -0.45906 -0.45342 -0.44797 -0.44526 -0.44491 -0.43226 -0.42148 -0.41498 -0.39954 -0.39640 -0.37481 -0.37279 -0.32727 0.04945 0.07302 0.08420 0.13077 0.14083 0.15747 0.16093 0.16800 0.18056 0.18839 0.19607 0.19834 0.20247 0.20672 0.20948 0.21649 0.22187 0.22425 0.22790 0.23022 0.23326 0.23689 0.24295 0.25693 0.26291 0.27320 0.28756 0.30633 0.30802 0.31648 0.32277 0.32779 0.33611 0.35979 0.36900 0.37788 0.39916 0.41947 0.44193 0.48492 0.49880 0.50661 0.51578 0.51892 0.52197 0.53295 0.53950 0.54446 0.54921 0.56400 0.57050 0.57917 0.58220 0.59179 0.61318 0.61896 0.63790 0.63802 0.67248 0.68209 0.68508 0.70812 0.70993 0.71322 0.71997 0.72155 0.72776 0.72815 0.73329 0.73758 0.74010 0.74041 0.74549 0.75133 0.75605 0.76292 0.76381 0.76817 0.77260 0.77685 0.78367 0.78921 0.79312 0.79384 0.79762 0.81010 0.81785 0.82179 0.82576 0.83088 0.83280 0.85207 0.86526 0.87789 0.88132 0.89876 0.92478 0.94051 0.96023 0.97438 0.99013 1.01401 1.03533 1.04061 1.05684 1.08589 1.09048 1.11266 1.11944 1.14968 1.16821 1.17416 1.19078 1.21533 1.22337 1.24576 1.24727 1.25805 1.26607 1.29905 1.31177 1.33012 1.34769 1.36452 1.38870 1.40220 1.41925 1.43006 1.43515 1.44777 1.47328 1.50076 1.51282 1.52444 1.56466 1.59578 1.59637 1.60114 1.60561 1.63117 1.63429 1.63649 1.64501 1.65525 1.67159 1.68219 1.70888 1.73696 1.76917 1.78566 1.78880 1.79985 1.81182 1.83157 1.83395 1.84173 1.84608 1.85335 1.85687 1.86003 1.86801 1.87753 1.87985 1.88918 1.89554 1.90347 1.91475 1.91712 1.92357 1.92780 1.93530 1.93981 1.95148 1.97035 1.97936 1.98274 1.98916 1.99330 1.99828 2.00053 2.00622 2.01017 2.02787 2.03400 2.04121 2.06048 2.06931 2.08689 2.10010 2.11463 2.12799 2.14406 2.18073 2.18449 2.19131 2.23617 2.24288 2.26659 2.26894 2.29189 2.31457 2.32803 2.34689 2.36487 2.39696 2.40041 2.40461 2.42934 2.45283 2.45689 2.47052 2.48528 2.50161 2.51318 2.52900 2.54845 2.58055 2.60384 2.60445 2.63197 2.63361 2.64476 2.65041 2.66691 2.71533 2.72822 2.73857 2.74648 2.75367 2.77002 2.77146 2.78741 2.79161 2.82719 2.87221 2.88700 2.89219 2.89924 2.92334 2.93864 2.95695 2.96388 2.98099 2.98994 2.99457 3.01586 3.02626 3.04659 3.05176 3.06141 3.06728 3.07250 3.08388 3.10115 3.11421 3.12139 3.13933 3.16790 3.22336 3.24658 3.29674 3.30854 3.33545 3.33989 3.39228 3.51318 3.52365 3.67395 3.72295 3.75299 3.76817 2-A. 1.09516331e+00 6.44272549e-01 -1.31499741e+00 1.71528206e+02 -8.14874776e+00 1.87448170e+02 -1.05240923e+01 3.35607424e+00 1.63187653e+02 -8.0952 -0.0010 -0.0008 -0.0005 2.6516 4.3296 15.4746 24.1668 30.3331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2102 23.7639 30.2039 36.7606 47.5388 56.5561 75.7634 90.8374 114.0550 124.7632 133.3917 141.3445 148.7385 156.3853 182.2384 185.9356 206.8144 239.1642 246.0055 275.3480 286.7052 287.6097 312.2902 358.0680 372.4464 403.6902 431.9123 486.3350 536.0435 603.7793 614.7373 629.9493 714.5273 768.8804 807.3355 808.9402 819.1434 916.9922 942.8285 965.9193 967.9449 985.5072 1014.8317 1052.8388 1063.5106 1088.8306 1091.1525 1100.0427 1126.4481 1132.4232 1172.8021 1180.0376 1180.8390 1195.1986 1211.9574 1224.2313 1242.9114 1256.5856 1302.7771 1324.9877 1351.6219 1354.3478 1378.1905 1386.7726 1393.4820 1401.8766 1410.2972 1422.7022 1433.2494 1445.8770 1456.4903 1462.3433 1463.7744 1463.9948 1466.4928 1469.6306 1470.7168 1473.4786 1479.0719 1483.4804 1486.9833 1490.6243 1494.7357 1537.7526 1841.5949 1871.5293 2955.8286 2978.4165 2991.6221 3052.9007 3057.0894 3069.9176 3071.0241 3073.1258 3074.3376 3100.3869 3127.0463 3146.7519 3147.1027 3153.2262 3154.6726 3155.6591 3160.6915 3174.5254 3179.1719 3214.5256 3216.2179 3217.2160 3.8316 5.2653 4.9560 3.6595 4.2631 4.1164 2.9916 3.6449 2.5867 1.9388 2.1483 1.1397 1.6099 2.0734 1.9496 1.9591 3.4464 1.1543 1.9038 2.0154 3.0226 4.7949 1.2148 2.2231 4.5421 3.2066 2.4676 2.5647 1.7894 2.8130 1.8178 5.0864 4.1433 2.2234 1.2098 4.1112 1.1587 4.0151 1.8859 4.6657 1.7063 2.6440 1.4117 2.1386 6.8983 2.8932 1.7255 2.1064 2.0339 1.7295 1.8436 1.3043 1.2965 1.6416 1.5392 1.4616 1.9737 2.2618 1.2713 1.2619 2.6363 1.3461 1.3158 1.3465 1.2767 1.3678 1.2284 1.6574 1.5067 1.0671 1.0700 1.0399 1.0504 1.0390 1.0584 1.0881 1.0860 1.0770 1.1869 1.1504 1.2816 1.1744 1.2726 2.1103 11.8749 11.6684 1.0743 1.0547 1.0711 1.0368 1.0375 1.0833 1.0320 1.0675 1.0318 1.0936 1.1044 1.0924 1.0987 1.1047 1.1045 1.1042 1.1043 1.1087 1.1085 1.1083 1.1084 1.0887 0.0005 0.0018 0.0027 0.0029 0.0057 0.0078 0.0101 0.0177 0.0198 0.0178 0.0225 0.0134 0.0210 0.0299 0.0381 0.0399 0.0869 0.0389 0.0679 0.0900 0.1464 0.2337 0.0698 0.1679 0.3712 0.3079 0.2712 0.3574 0.3029 0.6042 0.4047 1.1892 1.2463 0.7744 0.4646 1.5851 0.4581 1.9892 0.9877 2.5648 0.9419 1.5130 0.8566 1.3967 4.5970 2.0209 1.2104 1.5018 1.5205 1.3067 1.4941 1.0701 1.0651 1.3816 1.3320 1.2906 1.7964 2.1042 1.2713 1.3053 2.8376 1.4548 1.4725 1.5257 1.4606 1.5838 1.4395 1.9765 1.8235 1.3144 1.3374 1.3102 1.3260 1.3120 1.3411 1.3847 1.3840 1.3778 1.5298 1.4916 1.6696 1.5374 1.6752 2.9401 23.7284 24.0798 5.5299 5.5125 5.6481 5.6935 5.7127 6.0155 5.7343 5.9399 5.7458 6.1937 6.3628 6.3731 6.4115 6.4712 6.4762 6.4787 6.4999 6.5832 6.6009 6.7476 6.7555 6.6394 0.1950 4.2680 2.0999 0.8200 1.6803 1.3719 0.8913 0.4660 1.4397 0.6914 0.2295 2.5757 0.7526 1.4325 12.0878 3.1049 8.1982 0.3401 3.1075 7.4982 28.1489 17.8117 1.7880 2.5849 1.5153 32.1810 4.9573 2.9121 44.3524 8.4811 27.5856 22.4857 19.9260 4.0225 8.9029 12.1033 5.5126 2.2350 2.2304 13.1773 2.2704 10.5846 6.3016 13.0522 23.2838 25.9365 2.7643 5.9723 24.7162 21.9285 4.2485 3.0699 1.3906 213.2001 5.1229 62.0040 46.6444 613.3218 14.5854 21.2636 28.2569 33.6462 29.8101 8.2768 4.6556 37.6655 93.9185 317.6647 20.1873 16.9879 24.3386 9.0470 1.5611 15.5513 30.2202 39.8350 29.9544 6.3246 39.9954 31.8337 80.6074 25.0550 45.2976 75.8455 263.2289 583.8829 353.9049 66.6716 75.3069 24.3976 23.1405 55.2147 32.6302 43.6054 29.7651 34.0986 11.8738 16.3137 25.3665 42.5033 28.6224 32.1688 24.4373 19.1630 15.8660 9.7208 8.8735 20.4647 -0.05 -0.00 0.03 -0.06 0.04 -0.05 -0.13 0.03 -0.05 0.01 0.05 -0.06 -0.02 -0.03 0.06 0.07 0.05 -0.06 -0.01 0.06 -0.09 -0.08 -0.00 0.07 0.05 0.07 -0.10 0.09 0.05 -0.06 0.02 0.08 -0.12 0.08 0.10 -0.15 -0.08 -0.04 0.15 -0.11 -0.04 0.18 -0.03 -0.08 0.16 -0.11 -0.03 0.18 0.01 -0.03 0.02 0.02 -0.05 0.11 0.04 -0.08 0.11 0.09 -0.08 -0.01 0.08 -0.06 -0.05 0.11 -0.12 0.06 -0.04 0.03 -0.06 -0.11 0.06 -0.05 -0.05 0.05 -0.10 -0.02 0.02 0.17 -0.04 0.05 0.15 -0.01 0.01 0.24 -0.05 0.07 0.17 0.16 -0.12 -0.07 0.22 -0.18 -0.10 0.16 -0.15 -0.01 0.14 -0.07 -0.15 -0.04 0.05 -0.14 0.04 0.02 -0.18 -0.09 0.09 -0.19 -0.06 0.05 -0.10 0.04 -0.08 0.14 0.00 0.02 0.03 -0.04 -0.01 -0.08 -0.15 -0.07 -0.08 0.03 0.03 -0.03 0.07 0.05 0.30 0.21 0.12 0.01 -0.11 -0.04 -0.03 -0.04 0.00 -0.20 -0.04 -0.01 -0.00 0.04 0.04 0.19 -0.20 -0.09 -0.01 0.08 0.04 -0.16 -0.02 0.02 -0.13 -0.11 -0.11 0.04 0.14 0.20 -0.05 -0.06 0.01 -0.34 -0.03 -0.03 0.03 0.00 -0.01 -0.01 -0.01 -0.03 0.02 0.00 0.02 0.08 -0.04 0.01 0.13 0.02 0.06 0.12 -0.08 -0.09 -0.01 -0.14 -0.14 -0.09 -0.01 0.02 -0.19 0.09 -0.02 -0.03 0.12 -0.06 0.01 0.11 -0.01 -0.06 0.11 -0.01 -0.06 0.05 0.05 0.04 0.07 0.08 0.07 0.08 0.07 0.00 0.03 0.03 0.00 -0.11 -0.11 0.05 -0.07 -0.06 0.07 -0.15 -0.17 0.00 -0.15 -0.13 0.13 -0.02 0.03 -0.05 0.06 0.02 0.09 0.04 -0.03 0.09 0.08 0.07 0.09 -0.01 -0.08 -0.02 0.07 0.08 0.24 -0.10 -0.21 -0.06 0.07 0.02 -0.07 0.07 0.02 -0.08 0.07 -0.01 -0.17 0.05 -0.09 -0.30 0.16 0.09 -0.20 0.01 -0.06 -0.09 0.10 0.08 -0.10 0.06 0.01 -0.01 0.16 0.22 -0.05 0.12 0.06 -0.25 -0.03 0.03 0.01 -0.01 0.02 0.07 0.03 0.01 0.02 -0.08 -0.02 -0.04 -0.09 0.00 -0.09 -0.09 -0.02 -0.05 -0.01 0.05 0.04 0.07 0.11 0.11 0.05 -0.08 0.16 -0.10 0.04 0.09 -0.13 0.05 0.03 -0.08 0.03 0.13 -0.15 0.05 0.13 -0.11 -0.09 -0.01 -0.15 -0.12 -0.05 -0.09 -0.11 0.02 -0.11 -0.11 -0.00 -0.04 0.07 -0.05 -0.09 -0.00 -0.08 -0.01 0.09 -0.01 -0.04 0.13 -0.12 0.02 0.01 0.12 0.03 -0.00 -0.03 -0.03 -0.09 -0.14 -0.15 -0.19 -0.15 -0.02 -0.05 -0.05 -0.00 0.06 -0.02 -0.03 0.02 -0.04 0.02 -0.09 0.01 0.14 0.00 0.05 0.05 -0.05 0.09 0.06 -0.05 0.11 0.09 -0.09 0.13 0.03 0.02 0.11 0.21 0.09 0.18 0.13 0.20 0.21 0.26 0.05 0.18 0.29 0.08 0.24 -0.06 0.02 0.00 -0.02 0.03 0.01 0.00 0.00 -0.00 -0.04 0.04 0.02 -0.08 0.03 0.04 -0.01 0.06 0.06 -0.12 -0.01 -0.06 -0.17 -0.04 -0.09 0.03 -0.08 -0.28 -0.01 0.04 0.01 -0.01 0.02 0.00 0.02 0.05 0.02 -0.03 0.06 0.02 0.01 0.03 -0.02 0.03 0.03 -0.01 0.04 0.03 -0.03 -0.01 0.01 -0.06 -0.16 -0.03 -0.04 -0.11 -0.01 -0.04 -0.21 -0.06 -0.10 -0.20 -0.04 0.03 -0.01 0.06 0.02 -0.06 0.05 0.00 -0.07 0.03 0.00 -0.07 0.02 0.00 -0.04 0.05 0.01 -0.07 0.06 0.01 -0.14 0.01 -0.00 0.14 0.11 0.04 -0.05 0.05 -0.01 0.21 0.15 0.06 0.21 0.04 -0.08 0.40 0.22 0.08 0.10 0.21 0.18 -0.05 0.06 -0.02 -0.05 0.06 -0.02 -0.05 0.08 -0.02 -0.04 0.06 -0.04 0.01 -0.07 -0.02 0.08 -0.05 -0.03 0.07 -0.10 0.01 -0.04 -0.05 -0.01 -0.09 -0.05 -0.00 -0.03 0.01 -0.02 0.00 -0.13 -0.01 0.04 -0.16 -0.03 -0.06 0.03 -0.02 0.18 -0.04 -0.03 0.21 -0.09 0.01 0.22 -0.02 -0.04 0.18 0.01 -0.06 -0.05 -0.09 -0.01 -0.08 -0.08 -0.01 -0.01 -0.10 -0.00 -0.06 -0.13 -0.01 -0.07 -0.16 0.01 -0.10 -0.16 0.03 -0.06 -0.21 0.02 -0.09 -0.12 0.02 0.05 -0.00 -0.06 -0.05 -0.03 0.05 -0.05 -0.05 0.04 -0.06 -0.04 0.04 -0.07 -0.06 0.03 -0.04 -0.01 0.12 -0.17 -0.10 0.02 0.05 -0.01 0.05 -0.05 -0.03 -0.02 0.02 -0.02 0.04 -0.03 -0.07 -0.12 0.17 0.05 0.05 -0.09 -0.04 0.17 -0.04 -0.02 -0.02 -0.06 -0.06 0.02 -0.01 0.04 0.00 -0.05 -0.02 -0.09 0.05 0.04 -0.01 0.01 0.04 -0.08 0.02 0.11 -0.12 0.16 0.09 0.06 0.14 0.06 0.11 0.20 0.09 0.13 -0.00 0.02 -0.08 -0.05 0.01 -0.10 -0.04 -0.05 0.03 -0.07 -0.03 -0.12 -0.09 -0.00 -0.15 -0.10 -0.03 -0.15 -0.07 -0.09 -0.07 0.26 0.15 -0.03 0.32 0.19 0.03 0.30 0.18 -0.09 0.23 0.13 -0.10 -0.02 0.01 -0.06 0.05 0.04 -0.07 -0.08 -0.01 -0.13 -0.06 -0.01 0.02 0.04 0.04 -0.04 -0.02 -0.02 -0.02 -0.04 -0.02 -0.10 -0.12 -0.09 -0.10 0.02 0.02 -0.04 0.01 -0.01 0.06 0.01 0.06 -0.03 0.09 0.01 0.01 -0.02 -0.02 -0.06 0.15 0.05 0.06 0.14 -0.01 -0.01 0.27 0.06 0.10 0.07 0.11 0.14 0.00 -0.01 0.02 -0.06 -0.05 0.10 0.09 0.03 0.05 -0.02 -0.02 -0.04 -0.05 -0.05 -0.02 -0.12 -0.07 -0.01 -0.14 -0.04 -0.00 0.01 -0.06 -0.02 0.15 -0.07 -0.00 -0.04 -0.17 -0.07 -0.03 0.03 -0.02 -0.13 0.01 -0.06 -0.03 0.01 -0.20 -0.16 -0.05 0.01 -0.17 -0.02 0.01 -0.18 -0.07 0.03 -0.16 -0.06 0.01 -0.06 0.08 0.04 -0.01 0.06 0.04 -0.20 0.10 0.03 -0.00 0.20 0.10 0.17 0.06 0.07 0.26 0.17 0.11 0.17 0.13 0.07 0.26 -0.10 0.11 -0.12 -0.12 -0.00 -0.07 -0.03 -0.02 -0.10 -0.08 -0.07 -0.16 -0.11 -0.07 -0.10 -0.07 -0.05 -0.08 0.01 0.02 -0.09 -0.06 -0.05 -0.09 -0.08 -0.04 -0.03 -0.03 -0.04 -0.01 -0.04 -0.01 0.04 -0.06 0.06 -0.04 -0.06 -0.01 0.03 0.03 -0.07 0.01 0.02 -0.00 -0.03 0.03 0.04 0.05 0.06 0.02 0.04 0.01 -0.04 0.05 0.03 0.00 0.05 0.02 0.05 -0.03 -0.05 0.19 0.04 0.01 -0.02 0.10 0.02 -0.03 0.01 -0.03 -0.06 0.04 0.05 -0.01 -0.03 0.03 -0.06 -0.07 -0.08 -0.13 0.24 0.12 0.10 0.31 0.12 0.24 0.23 0.11 0.13 0.32 0.21 -0.03 -0.02 0.04 0.04 -0.04 0.02 0.01 -0.09 0.03 0.06 0.01 0.08 0.09 0.16 0.07 0.07 0.22 0.15 0.11 0.16 0.10 0.07 0.22 -0.04 0.10 -0.03 0.01 -0.07 0.01 -0.00 -0.04 0.00 0.01 -0.08 -0.02 -0.01 -0.08 -0.02 0.03 -0.05 0.05 -0.02 0.04 -0.09 0.05 -0.05 0.03 -0.00 0.00 -0.04 -0.00 -0.07 -0.09 -0.02 0.06 -0.17 0.03 -0.01 -0.04 -0.05 0.10 -0.15 -0.06 0.14 -0.03 -0.05 0.09 -0.14 -0.18 0.28 0.18 0.04 0.17 -0.12 -0.05 -0.06 0.10 0.03 0.01 0.19 0.05 0.02 0.33 0.07 -0.15 0.00 0.02 -0.02 0.01 0.03 -0.05 -0.03 0.03 -0.09 0.08 -0.02 0.00 0.12 -0.01 0.02 0.01 0.01 -0.11 -0.07 -0.01 0.02 -0.17 -0.03 -0.19 -0.00 0.01 0.05 -0.22 -0.06 0.19 -0.09 -0.02 0.06 -0.15 -0.04 0.02 -0.11 -0.03 0.09 -0.06 -0.02 0.12 0.01 -0.03 -0.02 -0.02 -0.05 -0.02 0.00 -0.07 -0.02 -0.03 0.01 -0.01 0.31 0.08 0.22 -0.04 -0.01 0.03 -0.05 -0.03 0.03 -0.08 -0.05 0.03 -0.01 -0.02 0.02 -0.07 0.02 -0.01 0.06 -0.02 0.03 -0.03 -0.01 0.00 0.01 -0.00 0.05 0.07 0.01 -0.03 0.20 0.06 0.24 -0.18 -0.06 -0.08 0.27 0.06 -0.27 0.01 0.04 -0.07 0.10 0.20 -0.25 -0.19 -0.07 -0.15 0.10 0.05 0.10 0.04 -0.01 -0.02 0.11 -0.01 0.01 0.20 -0.01 -0.10 0.03 -0.01 -0.02 0.14 -0.02 -0.01 -0.02 -0.07 -0.10 0.01 -0.03 -0.06 -0.00 -0.03 -0.06 -0.03 -0.03 -0.01 -0.07 -0.01 0.03 -0.14 -0.05 -0.12 0.03 0.01 0.09 -0.20 0.01 0.16 -0.06 0.09 0.06 -0.07 0.09 0.06 -0.17 0.11 0.05 -0.01 0.16 0.15 -0.01 -0.03 -0.06 0.09 -0.00 -0.08 -0.09 -0.04 -0.15 -0.06 -0.06 0.04 0.19 0.01 0.15 0.04 0.01 0.01 0.05 0.03 0.02 0.09 0.06 0.03 0.02 0.02 0.00 0.06 -0.01 0.00 -0.02 -0.00 -0.00 0.02 0.02 0.00 0.01 0.01 0.01 -0.07 -0.01 -0.00 -0.19 -0.08 -0.27 0.17 0.08 0.03 -0.26 -0.07 0.23 -0.01 -0.03 0.01 -0.00 -0.07 0.02 0.00 -0.03 0.01 -0.05 -0.03 -0.01 -0.02 -0.05 -0.03 -0.03 -0.07 0.02 -0.07 -0.12 0.10 0.03 -0.05 -0.01 0.21 -0.08 0.03 -0.04 -0.17 -0.10 -0.03 -0.02 -0.05 -0.05 0.01 -0.03 0.05 0.02 0.06 0.09 0.01 0.07 0.14 0.05 0.18 0.04 -0.02 0.09 0.16 0.05 -0.04 -0.06 0.16 0.07 -0.02 0.16 0.09 -0.24 0.19 0.03 0.00 0.28 0.16 -0.06 -0.01 -0.12 0.06 -0.02 -0.17 -0.16 0.01 -0.24 -0.12 -0.01 -0.02 -0.07 -0.09 -0.05 -0.00 -0.00 0.01 -0.01 -0.01 -0.03 -0.06 -0.02 -0.03 0.00 0.00 -0.02 0.01 0.00 0.05 0.02 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.12 -0.12 -0.27 0.26 0.09 0.05 -0.23 -0.01 0.25 -0.01 -0.00 -0.03 0.12 0.34 -0.34 -0.27 -0.37 -0.18 0.12 0.02 0.42 0.01 0.01 0.01 0.02 0.02 0.00 0.03 0.02 -0.02 -0.00 0.01 -0.00 -0.03 0.02 -0.01 0.00 0.03 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.07 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.02 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.03 -0.00 -0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.01 -0.04 -0.01 0.01 -0.00 0.02 0.02 0.02 0.03 0.01 -0.01 0.02 0.01 -0.02 0.03 0.03 0.02 0.02 -0.04 -0.01 0.00 -0.04 -0.03 0.01 -0.06 -0.05 0.01 0.00 -0.02 0.02 -0.08 0.01 -0.05 0.11 0.01 0.03 -0.07 -0.03 -0.01 0.01 -0.01 0.03 0.03 0.00 -0.03 -0.04 -0.24 -0.41 0.45 0.20 0.01 -0.25 0.06 0.29 0.02 0.04 -0.02 -0.04 -0.17 0.16 0.14 0.33 0.08 -0.02 0.02 -0.34 0.03 0.01 0.02 0.03 0.02 0.00 0.04 0.04 -0.03 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.02 0.01 0.01 0.02 0.01 0.01 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 -0.04 0.01 -0.03 -0.05 -0.02 -0.03 -0.02 -0.05 0.01 -0.01 -0.02 0.02 -0.04 -0.02 0.01 -0.00 -0.02 0.03 -0.01 -0.03 0.04 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.00 -0.02 -0.02 0.03 -0.02 0.04 0.01 0.03 0.02 0.01 0.03 0.03 0.02 0.03 0.03 0.03 0.03 0.02 0.01 0.02 0.02 -0.00 -0.01 -0.00 -0.01 0.01 0.02 0.02 0.01 0.02 0.01 0.06 -0.05 -0.01 -0.02 -0.11 -0.01 -0.11 0.01 0.02 -0.01 -0.11 -0.08 0.06 -0.01 -0.01 -0.03 0.01 -0.15 0.01 -0.00 0.12 -0.00 -0.07 -0.02 -0.18 -0.06 0.00 -0.06 0.06 0.01 0.01 0.15 -0.06 -0.06 -0.02 0.01 -0.05 -0.05 0.01 -0.05 -0.00 0.01 -0.00 -0.10 -0.04 -0.10 -0.18 -0.12 -0.21 0.02 0.02 0.03 -0.02 0.07 0.06 -0.06 0.01 -0.04 0.10 0.09 0.15 -0.14 0.15 0.13 0.03 -0.00 -0.10 0.07 -0.02 -0.10 0.03 -0.01 -0.08 0.02 0.02 -0.14 0.04 -0.06 0.14 0.31 0.18 0.21 -0.11 -0.10 -0.03 0.04 -0.31 0.43 0.12 0.05 0.11 0.02 0.00 0.05 -0.02 -0.01 -0.05 -0.13 -0.04 -0.06 0.01 0.01 -0.04 0.01 -0.00 0.02 -0.03 0.02 -0.04 0.05 0.00 -0.01 0.03 0.00 0.12 -0.02 -0.01 0.02 -0.04 0.08 0.09 -0.11 -0.08 0.03 0.02 -0.04 -0.03 -0.03 -0.01 -0.08 0.06 -0.15 -0.11 -0.12 0.11 -0.08 -0.07 -0.02 -0.21 0.07 0.04 0.06 -0.04 0.03 -0.01 -0.12 0.10 0.04 0.03 -0.00 0.01 0.04 0.02 -0.05 0.01 -0.02 -0.03 -0.00 0.05 -0.02 -0.09 0.03 -0.06 0.02 0.00 -0.15 0.01 -0.04 -0.07 0.06 0.03 0.04 -0.11 -0.06 -0.16 0.14 -0.14 -0.13 -0.04 -0.10 0.07 -0.08 -0.18 -0.02 -0.07 -0.14 0.17 -0.01 -0.05 0.11 -0.03 0.04 -0.01 0.32 0.15 -0.07 -0.29 0.03 -0.31 -0.15 -0.07 0.34 -0.09 -0.01 -0.09 0.02 0.01 0.06 -0.02 -0.01 -0.07 -0.14 -0.03 -0.08 -0.01 0.00 -0.06 0.02 -0.00 0.03 -0.03 0.03 -0.05 0.01 -0.02 -0.03 0.04 0.01 0.16 -0.01 -0.01 0.04 -0.03 0.02 0.05 0.01 -0.05 0.08 -0.03 0.02 0.06 -0.04 -0.02 -0.10 0.08 -0.20 -0.15 -0.16 0.13 -0.10 -0.10 -0.03 -0.26 -0.04 -0.02 -0.02 0.02 -0.02 0.01 0.06 -0.05 -0.02 -0.02 0.00 0.01 -0.04 -0.01 0.05 -0.01 0.03 0.03 0.01 -0.02 0.03 0.05 -0.01 0.06 0.03 -0.01 -0.16 0.00 0.01 0.03 -0.01 -0.02 -0.01 0.06 0.02 0.07 -0.05 0.05 0.06 0.02 0.05 -0.02 0.05 0.09 0.02 0.04 0.07 -0.08 0.00 0.03 -0.05 0.02 -0.01 -0.02 -0.38 -0.16 0.03 0.30 0.01 0.31 0.15 0.14 -0.43 0.04 0.01 0.04 -0.10 -0.05 0.00 -0.08 -0.04 -0.01 -0.15 -0.12 -0.02 0.10 0.03 0.03 -0.13 -0.01 0.01 0.07 0.00 0.02 0.25 0.10 0.04 -0.03 -0.05 -0.02 -0.15 -0.08 -0.06 -0.34 0.16 -0.12 -0.33 -0.11 -0.11 -0.12 -0.43 -0.05 0.05 0.09 -0.00 -0.00 0.18 0.02 0.05 0.14 0.01 0.18 0.07 -0.02 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.02 -0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.02 -0.00 0.00 0.02 -0.04 0.00 -0.02 -0.10 -0.01 -0.05 -0.12 0.05 -0.12 0.03 -0.01 0.00 0.05 0.01 0.03 -0.01 -0.02 -0.02 0.07 -0.03 -0.02 -0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.01 -0.00 0.03 -0.00 0.01 0.02 0.02 0.02 -0.02 -0.15 -0.02 0.01 0.16 0.06 0.15 0.12 0.05 -0.22 0.01 0.02 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -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 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.05 -0.00 -0.04 -0.01 -0.06 -0.02 0.05 -0.00 0.06 0.15 0.02 0.11 -0.01 0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.02 0.02 -0.01 -0.01 0.01 0.00 0.02 0.02 -0.04 0.34 -0.36 -0.29 -0.36 -0.12 0.30 0.10 0.55 -0.17 -0.04 -0.02 0.04 -0.05 -0.06 0.02 -0.05 -0.06 0.02 -0.09 0.04 0.05 -0.01 0.01 -0.01 -0.03 -0.02 0.01 -0.03 -0.00 -0.02 -0.04 0.01 -0.02 0.02 0.00 -0.03 -0.03 -0.01 0.01 0.02 0.01 -0.03 0.04 -0.00 -0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.03 -0.05 0.04 0.03 -0.03 -0.05 0.05 -0.03 -0.03 0.04 0.01 0.03 -0.01 0.00 0.05 -0.01 -0.01 0.06 -0.01 0.05 0.02 -0.03 0.01 -0.01 -0.05 -0.05 -0.03 -0.00 -0.10 -0.04 0.06 -0.01 -0.01 -0.05 -0.01 -0.02 -0.02 -0.01 0.01 -0.05 0.16 -0.01 0.12 0.38 0.05 0.23 -0.03 -0.00 -0.01 -0.04 0.05 0.06 -0.03 0.07 0.07 -0.03 0.02 0.13 -0.04 0.10 0.02 0.01 0.05 -0.08 -0.09 0.28 0.11 0.20 0.15 -0.31 -0.04 -0.21 -0.05 -0.03 -0.04 0.04 0.17 -0.06 -0.06 -0.25 -0.13 -0.21 -0.24 0.04 0.30 -0.08 -0.10 -0.05 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.04 -0.08 -0.02 -0.01 0.00 0.03 0.01 0.01 -0.01 -0.02 0.01 0.03 -0.00 0.01 0.02 0.01 0.01 -0.00 0.01 -0.00 -0.05 0.03 -0.03 -0.04 -0.03 0.04 -0.09 0.04 -0.04 -0.08 -0.00 -0.02 0.00 0.01 -0.04 -0.00 0.00 -0.04 -0.00 -0.03 -0.02 0.01 0.12 0.04 -0.02 -0.07 -0.00 -0.02 -0.21 0.06 0.10 0.08 0.02 -0.05 0.08 0.03 -0.06 0.06 0.02 -0.10 0.05 -0.02 -0.09 -0.07 -0.12 -0.24 0.02 -0.00 -0.08 -0.08 0.09 0.06 -0.04 0.33 0.22 -0.31 -0.03 0.12 0.11 0.05 -0.10 -0.01 -0.02 0.03 -0.10 -0.04 -0.01 -0.03 -0.04 0.07 0.02 -0.03 0.12 -0.06 -0.10 0.06 -0.34 -0.09 0.17 0.11 -0.27 0.25 -0.03 -0.01 -0.10 -0.14 -0.16 -0.12 -0.04 0.02 0.02 0.03 0.06 0.10 0.20 0.32 0.10 0.04 -0.03 -0.11 -0.04 0.01 -0.00 0.10 -0.13 -0.13 0.03 -0.05 -0.11 -0.06 0.02 -0.01 -0.03 0.02 0.21 -0.08 0.17 0.29 0.02 -0.20 0.36 -0.09 0.17 0.25 -0.03 0.08 0.02 -0.06 0.12 0.03 -0.02 0.09 0.02 0.02 0.07 0.01 0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.04 0.03 0.01 0.03 0.01 -0.01 0.04 0.01 -0.01 0.02 0.00 -0.02 -0.03 -0.01 -0.07 -0.09 -0.04 -0.12 -0.03 0.01 0.36 -0.02 0.02 0.01 -0.01 0.12 0.06 -0.12 -0.02 0.01 0.05 -0.01 -0.05 -0.00 -0.02 0.03 -0.02 -0.07 -0.02 -0.04 -0.04 0.09 0.02 0.02 0.06 -0.01 -0.03 0.01 -0.11 0.00 0.07 0.07 -0.06 0.10 0.04 -0.04 -0.06 -0.02 -0.03 -0.02 0.03 0.17 -0.03 -0.03 -0.06 -0.03 -0.13 -0.18 -0.04 0.03 -0.09 0.02 -0.06 0.29 -0.04 0.10 -0.10 0.02 0.10 -0.08 0.03 0.00 0.18 -0.03 0.02 -0.14 -0.01 -0.02 -0.10 -0.03 -0.01 -0.12 -0.03 0.03 -0.22 -0.00 -0.18 -0.15 0.06 -0.10 -0.33 0.05 -0.10 -0.35 0.04 -0.48 -0.10 0.15 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.00 0.03 0.05 0.02 0.06 0.07 -0.09 -0.19 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.02 0.01 0.03 0.01 0.02 0.02 -0.04 -0.01 -0.00 -0.03 0.00 0.01 -0.00 0.04 -0.00 -0.02 -0.03 0.02 -0.04 -0.02 0.02 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 -0.00 -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 -0.01 0.00 -0.03 -0.01 -0.03 0.02 0.00 0.01 -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 -0.00 0.00 0.03 0.00 0.00 -0.08 -0.01 -0.04 -0.16 0.02 0.03 0.04 0.00 0.02 0.04 0.00 0.02 0.03 0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.03 -0.04 0.00 0.00 -0.00 0.00 0.05 -0.01 -0.05 -0.36 -0.26 0.53 0.22 0.12 -0.39 0.39 0.17 0.01 -0.04 0.06 -0.05 -0.06 0.01 0.00 -0.06 0.10 0.02 -0.04 0.10 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.03 -0.13 -0.04 -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 -0.01 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 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.03 -0.05 -0.02 0.00 -0.01 -0.09 0.02 -0.04 -0.09 -0.06 0.09 0.12 -0.21 0.06 0.20 0.00 0.26 0.17 0.00 -0.11 0.02 0.13 -0.01 0.14 -0.00 -0.01 0.02 -0.05 0.14 0.01 -0.05 0.39 0.10 -0.23 0.01 0.18 0.06 0.18 -0.12 0.01 -0.03 0.07 0.05 -0.17 -0.04 0.03 -0.12 0.24 -0.01 0.03 -0.02 0.11 -0.06 -0.12 0.30 -0.09 -0.20 0.01 0.11 -0.23 0.13 -0.14 -0.05 0.02 -0.00 -0.07 0.00 0.07 -0.01 0.06 0.04 -0.03 0.07 0.08 -0.03 0.03 -0.05 -0.01 0.13 -0.11 -0.02 -0.03 0.06 0.01 0.04 -0.16 0.06 -0.18 0.10 0.05 0.10 -0.22 -0.07 0.14 -0.31 -0.10 0.07 -0.10 -0.15 0.14 -0.28 -0.10 -0.14 0.27 0.02 -0.18 0.37 0.01 -0.18 0.39 0.03 0.03 0.24 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.00 0.03 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.09 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 -0.02 -0.00 0.02 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.00 -0.01 0.00 0.01 -0.01 0.02 -0.02 -0.01 0.00 -0.00 -0.01 -0.05 -0.05 0.02 0.04 0.06 0.08 0.35 0.50 0.10 0.03 0.01 -0.09 -0.14 0.09 0.05 -0.07 0.22 -0.05 0.03 -0.10 0.00 0.04 -0.05 0.00 0.06 -0.13 -0.05 0.08 -0.18 -0.07 0.05 -0.07 -0.09 0.08 -0.15 -0.07 0.04 -0.09 -0.01 0.05 -0.11 -0.01 0.04 -0.11 -0.01 0.01 -0.08 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.02 0.00 -0.01 0.03 -0.01 -0.01 0.06 -0.01 -0.02 0.01 -0.06 -0.01 -0.02 0.00 -0.01 0.04 0.02 0.02 -0.12 0.01 0.55 0.00 0.01 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.03 0.02 -0.01 0.05 -0.01 0.00 0.01 -0.03 0.02 0.03 0.01 -0.01 0.03 0.00 -0.01 0.00 0.01 0.02 0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 0.03 0.05 0.01 0.00 0.00 -0.01 -0.01 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 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.14 0.05 0.06 -0.05 -0.03 0.10 -0.23 0.06 0.25 -0.12 0.13 0.01 -0.35 0.12 0.07 -0.06 0.39 0.02 0.03 -0.04 -0.07 -0.10 -0.09 -0.15 -0.00 0.01 0.05 0.00 -0.12 0.08 0.01 -0.28 0.03 0.10 -0.04 -0.03 -0.05 -0.15 0.14 -0.04 0.07 -0.10 0.13 0.01 -0.10 -0.01 0.05 -0.07 -0.10 0.15 -0.29 0.06 -0.05 -0.07 0.12 -0.03 -0.07 0.04 -0.00 -0.09 0.09 -0.11 -0.05 -0.16 -0.17 -0.07 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 0.04 0.08 0.16 -0.04 0.15 0.04 -0.10 0.25 0.04 0.00 -0.12 -0.04 0.28 -0.05 -0.25 -0.09 -0.41 -0.09 -0.09 -0.13 0.06 0.10 -0.07 0.17 0.00 -0.02 0.02 -0.02 0.09 -0.05 0.00 0.04 -0.04 -0.01 0.12 -0.13 -0.00 0.06 -0.05 -0.01 0.01 -0.06 0.10 0.14 0.09 -0.04 0.11 -0.26 -0.01 0.03 -0.10 0.05 -0.11 -0.05 0.17 -0.17 -0.14 0.07 0.16 -0.02 0.20 -0.23 -0.17 -0.07 0.13 -0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.02 0.03 -0.01 -0.01 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.01 0.01 -0.00 0.01 -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 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.08 0.07 -0.09 -0.04 0.04 0.08 -0.05 -0.02 0.12 0.08 0.10 -0.04 0.11 0.09 -0.04 0.07 0.03 -0.02 -0.06 -0.05 -0.06 0.65 0.18 0.36 -0.00 -0.05 0.04 0.01 -0.06 0.04 0.03 -0.18 0.04 0.01 0.00 -0.16 0.05 -0.20 0.08 0.02 -0.01 0.04 -0.20 -0.07 -0.09 0.06 -0.08 0.19 0.05 -0.11 0.18 0.01 -0.05 -0.01 0.04 -0.00 0.02 0.05 -0.00 0.03 0.10 -0.17 -0.02 -0.06 -0.00 0.05 0.06 0.01 0.26 0.05 0.06 0.09 -0.57 -0.15 0.05 0.13 0.05 -0.01 -0.06 0.00 -0.08 -0.06 0.01 -0.03 -0.03 -0.04 -0.03 -0.03 -0.02 -0.09 0.01 -0.03 0.00 0.04 -0.06 0.02 0.04 -0.04 0.02 0.01 0.03 -0.00 0.01 -0.01 -0.00 -0.05 0.04 0.05 0.09 -0.05 0.01 0.04 -0.01 0.04 -0.07 0.02 -0.04 -0.02 0.04 0.04 0.02 -0.02 0.02 0.03 0.04 -0.02 0.09 0.04 -0.04 0.02 -0.04 -0.01 0.03 -0.02 0.06 -0.20 -0.17 -0.16 0.19 0.15 -0.44 -0.00 -0.01 0.01 0.02 -0.08 0.03 -0.01 0.03 -0.10 0.03 -0.09 0.03 0.01 -0.00 0.01 -0.11 -0.02 -0.05 0.04 -0.04 0.07 0.02 -0.06 0.07 0.02 -0.04 -0.02 0.06 -0.13 -0.09 -0.01 0.04 -0.06 0.00 0.02 -0.05 -0.01 0.04 0.06 0.03 0.01 0.11 -0.01 -0.00 0.04 -0.24 -0.05 0.03 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.01 0.02 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.04 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.02 0.04 -0.02 0.00 0.00 0.00 0.02 0.09 -0.03 0.06 0.03 -0.06 -0.05 -0.03 0.02 -0.03 -0.04 -0.05 0.03 -0.13 -0.06 0.05 -0.02 0.06 0.02 -0.08 0.02 -0.11 0.54 0.35 0.41 0.09 -0.02 -0.12 0.00 0.01 -0.02 -0.02 0.10 -0.03 0.02 -0.04 0.14 -0.04 0.12 -0.04 -0.01 -0.00 -0.00 0.13 0.05 0.08 -0.04 0.05 -0.10 -0.02 0.07 -0.08 -0.04 0.06 0.02 -0.08 0.22 0.17 0.04 -0.05 0.11 0.03 -0.11 0.08 0.00 -0.07 -0.09 -0.05 -0.08 -0.16 0.19 0.13 -0.16 0.23 -0.21 -0.15 0.31 0.16 0.09 -0.11 0.11 0.09 -0.08 -0.15 -0.01 -0.12 -0.04 0.05 -0.05 -0.08 0.08 0.01 -0.01 0.00 0.11 -0.15 0.02 0.04 0.08 -0.04 0.03 0.06 -0.04 -0.01 0.01 0.00 -0.01 0.06 -0.02 -0.10 0.11 0.00 0.11 -0.02 -0.06 0.03 -0.00 0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.00 0.02 0.00 -0.04 -0.00 -0.04 0.23 0.13 0.17 -0.06 0.48 -0.32 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.03 -0.01 0.03 -0.01 -0.00 -0.00 0.00 0.02 0.01 0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.07 0.05 0.02 -0.02 0.03 0.02 -0.06 0.02 -0.00 -0.02 -0.02 -0.11 0.07 -0.01 -0.19 0.24 -0.01 -0.29 0.34 -0.02 -0.04 0.13 -0.02 0.03 -0.14 0.01 0.05 -0.12 -0.08 -0.03 -0.02 0.15 0.10 0.10 -0.03 0.04 -0.12 0.03 0.10 -0.26 -0.03 -0.02 0.10 -0.13 0.11 -0.23 -0.04 0.11 -0.07 -0.03 0.16 -0.21 -0.02 0.15 -0.21 -0.04 -0.14 -0.03 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.02 0.03 -0.29 0.35 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -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 0.07 0.04 -0.12 -0.10 -0.01 -0.05 -0.08 0.07 0.14 -0.06 0.31 0.15 -0.11 -0.02 -0.08 -0.16 -0.11 -0.06 0.11 -0.12 -0.06 0.11 -0.00 -0.00 0.00 0.02 -0.07 0.02 -0.03 0.15 0.02 0.02 -0.19 0.38 -0.06 0.15 -0.04 -0.03 0.04 -0.07 -0.25 -0.09 -0.27 0.15 -0.08 0.16 -0.07 -0.13 -0.05 -0.05 0.05 0.05 0.11 -0.07 -0.09 -0.06 0.39 0.05 0.08 -0.02 -0.11 0.03 -0.12 -0.13 0.01 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.02 -0.01 -0.03 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.02 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.02 0.00 0.04 -0.01 -0.01 -0.01 -0.00 -0.02 0.01 0.00 0.00 -0.03 -0.03 0.06 -0.07 0.03 0.06 0.44 -0.01 0.06 -0.28 -0.34 -0.24 0.03 0.02 -0.04 0.03 0.04 -0.03 0.03 -0.01 -0.00 0.01 0.00 0.00 -0.03 0.01 -0.05 -0.02 0.00 -0.03 -0.01 -0.05 0.05 -0.02 0.02 0.04 0.19 -0.12 -0.02 0.41 -0.07 0.16 -0.22 -0.14 -0.39 0.01 -0.01 -0.01 -0.05 0.03 0.04 0.03 -0.14 0.00 -0.03 0.02 0.04 -0.03 -0.00 -0.05 -0.12 0.02 -0.10 -0.10 -0.09 0.11 0.01 -0.22 0.12 0.24 -0.01 0.08 0.02 -0.12 0.04 -0.10 0.06 0.08 -0.00 -0.04 -0.19 0.11 0.17 -0.01 0.00 -0.01 -0.02 -0.03 0.12 0.07 0.11 -0.25 0.17 -0.08 0.18 0.05 -0.01 0.03 0.00 0.08 -0.16 -0.01 0.03 -0.14 -0.02 -0.31 0.09 0.07 0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.07 0.03 -0.13 -0.03 0.02 0.02 0.19 0.00 0.03 -0.12 -0.14 -0.11 0.01 0.01 -0.02 0.03 0.02 -0.00 -0.26 0.14 -0.00 -0.01 -0.01 0.00 0.07 -0.07 0.13 0.06 0.03 -0.01 0.04 0.07 -0.10 -0.01 0.01 0.02 0.08 -0.05 -0.02 0.18 -0.03 0.07 -0.10 -0.06 -0.17 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.01 -0.08 -0.00 -0.02 0.01 0.02 0.07 -0.00 0.14 0.01 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.03 -0.01 -0.03 -0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.03 -0.02 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 0.03 -0.01 -0.01 0.02 0.01 0.02 -0.08 -0.02 -0.00 0.22 0.10 -0.41 0.00 0.02 0.00 0.03 0.01 0.01 -0.02 -0.00 -0.03 0.01 0.01 -0.01 0.04 0.01 -0.00 0.02 -0.02 0.01 -0.04 -0.02 0.00 0.21 -0.21 0.39 0.18 0.08 -0.02 0.14 0.27 -0.34 -0.01 0.00 -0.00 -0.00 -0.02 -0.02 0.04 -0.01 0.01 -0.03 -0.02 -0.05 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.05 -0.00 -0.00 -0.01 0.01 0.21 0.00 0.46 0.00 -0.06 0.14 0.03 -0.20 -0.10 0.36 0.16 -0.08 0.14 0.02 -0.07 -0.07 -0.08 -0.01 -0.00 -0.01 -0.12 -0.04 -0.02 0.19 0.11 0.11 -0.06 -0.06 0.15 -0.01 0.03 -0.06 -0.08 -0.12 0.41 -0.19 0.04 -0.00 -0.10 -0.10 0.09 0.02 -0.04 -0.06 0.03 -0.01 -0.09 0.00 -0.35 0.14 0.10 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.02 -0.03 -0.33 0.30 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 0.01 -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 0.01 0.00 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.07 0.00 0.01 -0.06 -0.01 0.06 -0.08 -0.09 -0.01 -0.08 -0.14 0.08 -0.27 -0.12 0.03 -0.18 -0.01 -0.01 0.00 0.09 -0.14 -0.11 -0.00 0.00 0.00 0.01 -0.07 0.05 0.02 -0.01 0.11 0.03 -0.12 0.20 -0.00 0.03 0.00 0.07 -0.07 0.16 0.48 0.09 0.44 0.04 0.08 -0.13 0.07 0.15 -0.02 -0.03 0.01 0.04 0.12 -0.12 -0.11 -0.07 0.31 0.01 0.06 0.01 -0.12 0.01 -0.02 -0.06 -0.11 -0.05 0.08 0.29 0.16 -0.14 0.16 -0.12 -0.16 -0.20 -0.08 0.03 -0.18 -0.13 0.05 0.03 -0.01 0.11 0.05 0.01 -0.07 0.09 0.11 -0.04 0.02 -0.02 -0.02 -0.04 0.10 0.03 0.04 -0.19 0.09 -0.04 0.03 0.05 -0.01 0.05 -0.00 0.08 -0.18 0.02 0.07 -0.19 -0.03 -0.38 0.13 0.10 0.02 -0.02 -0.01 -0.00 -0.01 0.01 0.01 -0.06 0.03 0.00 -0.00 -0.01 -0.01 -0.02 0.03 -0.00 0.04 -0.04 -0.01 -0.02 0.00 0.02 -0.03 -0.00 0.44 0.04 -0.23 -0.01 0.03 -0.01 0.01 -0.06 -0.01 -0.01 0.08 -0.14 0.03 -0.04 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.00 0.03 -0.00 0.01 -0.02 -0.00 -0.03 -0.02 0.02 0.02 0.04 0.01 -0.01 -0.02 0.13 0.03 0.03 -0.03 -0.03 0.02 -0.06 0.04 -0.01 -0.00 0.01 0.03 0.02 -0.02 0.02 -0.00 -0.02 -0.02 -0.01 0.00 -0.02 -0.01 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 0.01 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.01 -0.02 -0.00 -0.04 0.01 0.01 -0.08 0.07 0.05 -0.01 0.04 -0.05 -0.02 0.16 -0.11 -0.00 0.01 0.02 0.04 0.08 -0.13 0.01 -0.14 0.14 0.01 0.08 -0.00 -0.07 0.14 0.04 0.03 0.01 -0.02 0.04 -0.12 0.03 -0.04 0.21 0.02 0.03 -0.29 0.50 -0.10 0.14 0.01 0.01 -0.02 -0.02 -0.06 0.04 0.01 -0.12 0.01 -0.06 0.07 0.03 0.10 0.08 -0.08 -0.07 -0.12 0.02 0.08 0.09 -0.49 -0.07 -0.07 -0.02 0.11 -0.05 0.23 -0.11 -0.06 -0.02 -0.16 0.10 -0.03 0.23 -0.20 -0.71 0.22 -0.07 0.03 -0.08 -0.01 -0.01 0.05 0.02 0.04 -0.14 -0.00 0.01 0.07 0.04 0.01 0.02 -0.00 0.01 0.02 0.03 -0.11 -0.04 -0.06 0.18 -0.10 0.06 -0.10 -0.04 -0.02 0.02 0.01 0.01 -0.03 -0.00 -0.03 -0.00 0.00 -0.07 0.03 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 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.30 0.01 -0.30 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 0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 -0.00 0.01 0.02 -0.04 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -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 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.02 0.05 -0.00 0.02 -0.01 0.03 0.02 -0.01 0.04 0.03 -0.01 0.04 -0.07 -0.04 -0.08 0.18 -0.07 -0.05 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.03 -0.00 0.01 -0.00 -0.02 -0.00 -0.02 -0.01 0.00 -0.01 -0.04 0.01 -0.04 -0.04 0.00 -0.05 0.10 0.03 0.10 -0.09 -0.51 -0.21 -0.18 -0.05 -0.23 -0.28 0.66 0.01 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -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 -0.00 0.03 -0.07 -0.01 0.10 -0.07 -0.04 0.22 -0.11 0.08 -0.07 0.17 0.11 -0.13 0.29 0.11 -0.06 0.22 0.07 0.01 -0.05 0.22 -0.17 -0.22 0.01 -0.00 -0.00 0.01 -0.07 0.07 0.03 -0.03 0.12 0.02 -0.10 0.18 -0.00 -0.04 0.07 -0.10 -0.02 -0.07 -0.05 -0.02 -0.07 -0.11 0.01 -0.14 -0.15 -0.01 -0.19 -0.09 0.00 0.04 0.20 -0.00 -0.07 -0.04 0.44 0.11 0.16 -0.18 -0.17 -0.03 0.13 -0.11 -0.14 0.17 -0.02 0.06 0.04 0.01 -0.08 0.08 -0.01 0.08 -0.18 -0.04 0.00 -0.04 0.01 -0.01 0.03 0.01 0.08 -0.24 0.11 -0.25 0.10 0.07 -0.10 0.29 -0.11 -0.06 0.26 -0.07 -0.07 0.18 -0.03 -0.11 0.24 -0.07 0.30 -0.14 -0.07 0.27 -0.16 -0.04 0.22 -0.15 -0.09 0.14 -0.12 -0.04 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 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 -0.01 0.01 0.02 0.27 -0.10 -0.14 -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 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 0.00 -0.02 -0.02 -0.00 -0.00 -0.03 -0.01 -0.02 0.04 0.01 -0.01 -0.01 -0.01 -0.05 0.10 0.09 0.02 -0.11 -0.04 0.57 -0.44 0.00 0.01 0.13 0.01 -0.01 -0.03 -0.01 0.00 -0.01 -0.04 -0.05 0.13 -0.05 -0.14 0.06 0.02 0.05 -0.14 0.07 0.04 -0.17 0.01 0.01 -0.02 -0.02 0.08 -0.16 0.02 0.15 -0.06 -0.04 0.14 -0.11 -0.02 0.12 -0.10 -0.05 0.03 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.19 -0.38 0.14 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 -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 0.01 0.01 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 -0.00 -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 0.01 -0.01 -0.01 -0.00 0.04 0.11 -0.05 0.17 0.09 -0.09 -0.10 -0.06 -0.16 -0.20 0.18 -0.04 0.08 -0.03 0.03 0.02 -0.04 0.10 -0.04 -0.10 0.01 -0.01 0.00 0.01 -0.05 -0.09 -0.03 0.26 -0.04 0.04 -0.15 0.28 -0.11 0.29 -0.17 0.07 0.10 0.02 -0.19 -0.09 -0.24 0.22 -0.09 0.38 0.06 -0.18 0.15 -0.02 -0.02 0.04 0.10 -0.11 -0.08 -0.05 0.20 0.01 0.05 -0.01 -0.10 -0.04 0.10 0.06 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 -0.04 0.01 0.00 -0.03 -0.09 0.14 0.08 -0.23 0.11 0.12 0.05 0.01 0.00 0.07 -0.01 0.12 0.19 -0.07 0.00 0.11 -0.01 0.01 0.12 -0.00 -0.01 0.00 0.00 0.03 0.01 -0.13 -0.09 0.31 -0.24 -0.03 -0.09 0.11 -0.12 0.22 -0.11 -0.10 -0.05 0.02 0.27 0.01 0.20 -0.02 0.07 -0.26 -0.19 0.12 -0.32 -0.01 -0.09 0.03 0.14 -0.22 -0.12 -0.03 0.09 -0.00 0.09 -0.10 -0.13 0.01 0.01 0.21 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.09 0.03 0.01 -0.13 -0.03 0.07 -0.26 0.00 -0.12 0.01 0.09 0.14 0.10 -0.16 -0.13 -0.34 0.26 0.03 0.13 -0.06 0.10 0.09 -0.10 -0.01 0.01 0.00 -0.00 0.05 0.00 -0.02 -0.08 -0.08 -0.03 0.10 -0.19 0.05 -0.10 0.03 0.07 -0.00 -0.05 -0.24 0.09 -0.06 -0.21 -0.03 0.05 0.20 -0.02 0.30 -0.02 -0.09 0.04 0.18 -0.27 -0.15 -0.06 0.15 -0.01 0.11 -0.07 -0.19 0.06 -0.15 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.03 -0.05 0.13 -0.02 0.09 -0.18 0.19 0.33 -0.02 0.05 0.07 0.15 0.10 -0.08 -0.05 -0.22 0.15 0.02 -0.08 0.00 0.04 -0.15 -0.07 0.01 -0.00 0.00 -0.08 -0.03 -0.08 0.06 0.01 0.19 0.17 0.03 0.06 0.01 0.33 -0.38 0.00 -0.05 -0.03 -0.01 0.08 0.08 -0.17 0.02 -0.13 0.07 0.07 0.08 -0.00 0.06 -0.02 -0.07 0.18 0.09 0.03 -0.02 0.02 -0.04 0.04 0.08 -0.02 -0.38 -0.14 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.04 0.01 0.02 0.02 -0.00 0.00 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 -0.02 0.01 -0.01 0.13 0.02 -0.06 -0.14 0.17 0.16 0.04 -0.07 -0.03 -0.15 -0.10 0.06 0.10 0.19 -0.03 -0.06 0.13 0.04 -0.20 0.29 0.17 0.00 -0.00 -0.00 -0.09 -0.01 0.04 0.10 -0.24 0.29 0.16 0.15 -0.12 0.13 0.02 -0.18 -0.03 0.04 0.03 0.05 -0.08 -0.06 0.16 -0.00 0.09 -0.12 -0.07 -0.14 0.02 -0.10 0.01 0.07 -0.24 -0.11 -0.02 -0.08 -0.04 0.06 -0.08 -0.08 -0.03 -0.24 -0.32 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 0.01 -0.01 0.00 0.00 -0.13 -0.06 -0.01 0.34 -0.49 0.29 0.30 0.13 0.04 -0.02 0.60 -0.26 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.02 0.01 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 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 -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 -0.00 0.01 0.00 0.00 0.01 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 0.02 -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 0.01 0.01 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.04 -0.01 -0.14 -0.53 0.21 0.32 0.63 -0.20 0.01 0.09 0.02 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 -0.01 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 0.02 -0.06 -0.06 0.04 -0.03 0.00 -0.43 0.49 -0.03 0.05 -0.09 -0.02 -0.00 0.01 0.01 -0.01 0.01 0.03 -0.03 0.08 -0.05 -0.05 0.01 0.02 0.01 -0.02 0.11 -0.01 -0.21 -0.14 -0.16 0.38 -0.18 0.18 -0.23 -0.07 0.05 0.04 -0.02 0.07 -0.15 0.05 0.05 -0.16 -0.06 -0.27 0.10 0.07 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 -0.08 -0.06 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 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 -0.05 0.05 -0.00 0.02 0.01 -0.01 -0.02 0.10 -0.02 0.02 -0.02 0.00 -0.02 -0.04 0.01 -0.01 0.00 0.02 0.00 0.00 -0.05 0.06 0.06 -0.02 -0.02 0.02 0.07 0.02 -0.19 -0.10 -0.09 0.27 -0.11 0.13 -0.13 -0.09 -0.06 -0.12 0.02 -0.16 0.37 -0.10 -0.07 0.37 0.13 0.55 -0.24 -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 0.17 -0.15 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.06 0.02 -0.03 0.01 -0.32 0.40 -0.02 0.04 0.01 -0.01 -0.01 -0.01 0.02 -0.00 -0.01 -0.02 -0.05 0.07 0.08 0.01 0.02 0.01 0.04 -0.07 -0.08 -0.04 0.28 0.16 0.13 -0.38 0.15 -0.20 0.21 0.15 -0.01 -0.03 0.00 -0.03 0.07 -0.02 -0.01 0.07 0.02 0.10 -0.05 -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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.37 -0.38 -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 -0.01 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 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.18 0.01 -0.00 -0.10 -0.03 0.05 -0.19 -0.01 0.04 -0.12 -0.00 -0.26 -0.03 -0.15 0.22 0.00 0.37 -0.02 -0.04 0.04 0.24 -0.35 -0.23 0.01 -0.01 0.00 0.02 0.03 -0.02 -0.02 -0.02 -0.10 -0.06 -0.01 -0.00 0.01 -0.05 0.03 -0.05 0.08 0.04 0.07 -0.13 -0.11 0.24 -0.00 0.15 -0.19 -0.14 -0.18 0.03 0.04 -0.05 -0.12 0.13 0.06 0.06 -0.15 -0.01 -0.04 -0.03 0.13 0.07 -0.22 0.10 0.08 -0.14 0.02 0.06 -0.05 0.01 -0.06 -0.08 0.00 -0.03 -0.09 -0.04 -0.02 -0.00 -0.00 0.01 0.02 -0.03 -0.03 0.07 0.05 -0.06 0.17 0.00 0.03 -0.05 -0.01 -0.05 0.14 0.05 0.01 -0.08 0.01 -0.07 0.09 0.07 0.06 -0.09 -0.01 -0.08 0.23 -0.03 -0.07 0.24 0.04 0.11 -0.09 -0.03 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 -0.01 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.56 0.61 -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 0.00 -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 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 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 0.00 -0.00 0.00 -0.00 -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 -0.03 -0.04 0.08 0.03 -0.01 -0.00 0.10 -0.41 0.16 0.02 0.02 -0.03 -0.07 0.11 -0.23 0.04 -0.01 0.05 0.05 -0.00 -0.04 0.21 -0.15 -0.17 -0.00 -0.00 0.01 -0.07 -0.01 0.01 0.03 -0.10 0.17 0.08 0.07 -0.04 0.07 0.09 -0.19 -0.01 0.02 0.01 0.02 -0.01 -0.00 0.06 -0.00 0.03 -0.03 -0.00 -0.03 -0.01 0.01 0.00 0.03 0.04 0.01 -0.00 0.04 0.01 0.01 0.00 -0.03 -0.15 0.63 -0.28 -0.00 0.01 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 -0.00 0.00 -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 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.08 -0.01 0.00 -0.00 -0.01 0.09 -0.37 0.12 -0.01 -0.03 0.03 0.16 -0.24 0.48 -0.16 0.25 -0.48 -0.06 0.02 0.06 0.12 -0.18 -0.11 -0.01 0.01 -0.03 -0.02 -0.01 -0.02 0.03 -0.05 0.08 0.02 -0.02 0.07 0.00 0.01 -0.05 0.03 -0.04 -0.03 -0.06 0.07 0.03 -0.16 -0.02 -0.05 0.09 0.03 0.08 0.02 0.01 -0.03 -0.07 -0.05 -0.03 0.04 -0.14 -0.01 0.01 -0.09 0.09 -0.02 0.11 -0.04 0.08 -0.17 -0.04 -0.01 -0.01 -0.01 -0.39 0.00 -0.02 -0.06 0.22 0.08 -0.02 0.01 0.01 0.00 -0.03 0.01 0.05 -0.10 -0.05 -0.04 0.10 0.01 -0.03 0.07 -0.02 0.12 -0.20 -0.05 0.06 -0.16 0.15 0.07 -0.21 -0.07 0.05 -0.04 -0.01 -0.09 0.17 0.03 -0.10 0.16 -0.00 -0.17 0.01 0.04 -0.03 -0.01 0.02 0.01 -0.03 0.00 -0.06 0.24 -0.08 0.01 0.00 0.00 -0.00 -0.02 0.04 -0.05 0.08 -0.17 0.00 0.02 0.00 0.09 -0.11 -0.11 0.17 -0.35 0.34 0.01 0.02 0.01 -0.01 -0.04 -0.06 -0.06 -0.00 -0.02 0.01 -0.01 0.02 0.01 -0.00 0.00 -0.03 -0.01 -0.02 -0.05 0.02 -0.03 0.01 -0.01 -0.00 -0.00 0.02 -0.00 -0.01 -0.06 -0.05 -0.00 -0.09 -0.01 0.06 -0.09 0.00 0.00 -0.03 -0.01 -0.02 0.04 0.01 0.01 0.00 -0.00 0.05 -0.02 -0.00 0.01 -0.04 -0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.01 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.02 0.04 0.02 -0.00 0.03 -0.03 -0.01 0.04 0.01 -0.01 0.01 0.00 0.02 -0.04 -0.01 0.02 -0.04 0.00 0.04 -0.00 -0.01 -0.07 -0.04 0.05 0.03 -0.07 0.01 -0.14 0.52 -0.15 0.03 0.00 0.03 -0.11 0.10 -0.18 -0.13 0.15 -0.42 0.01 0.04 -0.00 0.29 -0.25 -0.25 -0.03 0.06 -0.04 0.02 0.03 0.03 -0.06 -0.04 -0.14 -0.07 0.04 -0.10 0.06 -0.01 0.00 0.04 0.01 0.02 -0.16 -0.05 -0.11 -0.13 0.06 -0.08 -0.02 -0.04 -0.11 -0.01 0.02 -0.01 0.01 -0.03 -0.05 0.01 -0.10 0.00 0.06 -0.10 0.00 -0.01 0.01 -0.04 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.04 -0.04 -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 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.02 -0.00 -0.00 -0.03 0.03 0.03 0.02 -0.08 0.01 -0.06 0.30 -0.14 -0.01 0.02 -0.06 0.19 -0.19 0.39 0.07 0.04 0.12 0.01 0.01 -0.01 0.05 -0.04 -0.05 -0.02 0.01 0.05 0.01 0.00 0.05 -0.12 0.02 -0.18 -0.04 0.08 -0.22 0.09 0.11 -0.11 -0.06 -0.02 -0.05 0.30 0.07 0.17 0.22 -0.10 0.10 0.12 0.07 0.31 0.01 -0.05 -0.02 0.02 0.16 0.11 0.04 0.18 0.03 -0.13 0.16 0.01 -0.05 0.18 -0.10 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.04 -0.05 -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 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.01 0.02 -0.02 -0.00 0.03 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 0.02 -0.00 -0.01 -0.02 -0.06 0.05 0.01 0.03 -0.01 -0.05 0.05 0.04 -0.01 0.04 -0.06 0.11 -0.04 0.11 0.08 -0.02 0.18 0.00 0.03 -0.00 0.20 -0.17 -0.17 -0.03 0.01 0.06 -0.01 0.06 -0.07 0.17 -0.18 0.18 0.02 -0.09 0.36 -0.02 -0.31 0.17 -0.05 -0.01 -0.03 0.22 0.08 0.15 0.17 -0.09 0.11 0.08 0.06 0.21 -0.02 0.05 0.02 0.02 -0.16 -0.14 -0.05 -0.27 -0.05 0.20 -0.21 -0.07 0.05 -0.19 0.07 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 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 -0.03 0.01 0.03 0.01 -0.01 -0.00 -0.04 0.02 0.04 0.01 -0.00 0.01 -0.08 0.01 -0.01 -0.06 0.03 -0.17 0.01 0.01 -0.02 0.04 0.02 -0.01 0.01 -0.00 -0.02 -0.02 0.06 -0.07 0.16 -0.20 0.17 0.05 -0.07 0.37 0.01 -0.33 0.15 0.01 0.00 0.00 -0.05 -0.03 -0.05 -0.01 0.02 -0.04 0.00 0.00 -0.02 0.02 -0.10 -0.03 0.05 0.31 0.23 0.10 0.41 0.08 -0.30 0.34 0.04 0.03 -0.05 0.04 -0.01 0.01 -0.00 0.01 0.00 -0.01 -0.10 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.02 -0.00 0.00 -0.07 0.04 0.05 -0.04 0.11 -0.23 0.19 -0.37 -0.14 0.06 -0.38 -0.01 -0.01 0.00 -0.05 0.04 0.05 -0.04 -0.01 0.12 0.01 -0.02 0.00 -0.01 0.05 0.00 -0.00 -0.00 -0.04 -0.03 0.05 -0.00 -0.06 0.03 -0.10 0.36 0.13 0.14 0.12 -0.19 0.33 0.08 -0.17 0.38 0.00 -0.00 0.00 -0.02 0.02 0.03 -0.03 0.01 -0.04 0.00 0.02 -0.03 0.02 -0.04 0.05 -0.04 0.07 0.00 0.09 -0.02 -0.05 -0.55 -0.26 -0.07 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.03 0.01 0.01 0.08 -0.11 -0.04 0.09 -0.11 0.01 0.17 -0.03 -0.04 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.04 0.03 -0.01 0.00 -0.01 0.04 -0.02 0.04 0.02 0.01 0.05 0.00 -0.01 -0.00 -0.06 0.04 0.03 -0.27 0.02 0.63 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.02 0.01 -0.01 -0.01 0.02 0.00 0.02 -0.04 -0.03 -0.03 -0.14 0.04 -0.05 -0.05 -0.08 -0.11 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.01 0.02 0.00 0.05 0.01 0.04 -0.07 -0.00 -0.09 0.16 -0.03 0.02 -0.47 -0.01 0.06 -0.09 -0.03 0.00 0.01 -0.00 -0.01 0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.00 0.02 -0.05 0.01 -0.16 0.23 0.03 -0.06 0.28 -0.20 -0.04 0.26 0.02 0.03 -0.02 -0.01 -0.11 0.14 0.07 -0.13 0.14 -0.02 -0.22 0.03 0.07 0.00 0.02 -0.01 -0.00 -0.02 0.01 0.02 0.03 -0.04 -0.00 -0.00 0.01 0.02 -0.01 0.01 -0.00 0.02 -0.01 0.01 -0.01 -0.00 -0.07 0.04 0.04 0.21 -0.34 0.32 -0.01 0.01 -0.01 0.01 -0.00 0.02 0.05 0.01 0.05 0.03 -0.08 0.01 0.01 0.01 0.00 0.04 -0.04 -0.03 -0.09 0.02 -0.02 -0.02 -0.09 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.09 -0.04 -0.00 0.01 0.00 0.01 -0.02 0.01 0.04 0.09 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 0.01 -0.00 0.02 -0.04 -0.02 0.02 -0.06 0.04 0.02 -0.04 -0.02 -0.00 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.02 0.00 0.04 -0.01 -0.01 0.02 0.07 -0.07 0.00 -0.11 0.07 0.02 0.26 -0.18 -0.00 -0.02 0.03 0.05 0.00 -0.03 0.01 0.05 0.01 0.02 -0.06 -0.00 -0.27 0.20 0.22 -0.02 0.07 -0.11 -0.03 0.06 -0.04 0.03 -0.16 -0.01 0.11 0.01 0.28 0.16 -0.30 -0.01 -0.00 0.01 -0.00 0.05 -0.04 -0.03 -0.03 0.01 -0.01 -0.01 -0.07 0.03 0.00 0.04 0.03 -0.11 -0.06 -0.00 -0.17 -0.12 -0.16 0.18 -0.12 -0.11 -0.14 0.47 -0.15 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 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 0.01 -0.01 -0.01 0.01 -0.02 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.02 0.02 0.01 0.07 -0.05 -0.01 -0.01 0.01 0.13 0.03 -0.11 0.05 0.12 0.08 -0.02 -0.01 -0.00 -0.04 0.02 0.03 0.01 0.01 -0.05 -0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.00 0.04 0.02 -0.05 0.01 0.00 0.01 -0.01 0.04 0.09 0.08 -0.10 -0.06 0.13 -0.04 -0.09 -0.04 -0.04 0.02 -0.03 0.37 -0.19 -0.31 0.42 -0.12 0.49 -0.24 0.08 0.29 -0.04 0.08 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.02 -0.02 -0.00 -0.01 0.02 0.05 0.05 -0.08 0.01 0.01 -0.00 -0.16 0.02 0.01 -0.02 -0.20 0.04 -0.01 0.03 0.01 0.02 -0.01 -0.03 -0.01 -0.00 0.02 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.01 0.01 0.02 0.01 -0.03 0.01 -0.00 -0.01 -0.01 -0.10 0.15 0.11 0.05 -0.08 0.13 0.00 0.13 -0.09 0.04 -0.00 -0.03 -0.48 -0.30 -0.03 0.04 0.39 0.00 -0.07 -0.30 0.48 -0.06 0.04 -0.08 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 -0.04 -0.02 -0.01 -0.10 0.38 0.31 0.60 0.29 0.04 0.18 -0.34 -0.19 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 0.04 0.00 -0.01 -0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.12 -0.07 -0.08 -0.05 0.05 0.05 0.04 -0.06 0.00 -0.01 -0.01 -0.11 0.13 0.08 0.02 -0.06 0.11 -0.01 0.10 -0.10 -0.00 -0.00 0.00 0.03 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.04 0.02 0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 -0.08 -0.11 -0.18 -0.06 -0.03 -0.04 0.14 0.04 0.00 -0.00 -0.01 0.01 -0.04 0.01 -0.02 0.07 0.01 -0.00 0.01 0.09 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.05 0.02 0.03 0.01 -0.02 -0.00 -0.06 -0.01 -0.01 0.02 0.02 -0.03 0.01 -0.02 -0.00 -0.02 0.01 0.02 0.01 -0.02 0.04 -0.01 -0.00 0.01 -0.06 0.05 -0.08 0.12 0.04 0.04 0.11 -0.08 -0.05 0.02 -0.03 -0.02 -0.35 0.41 0.27 0.09 -0.20 0.35 -0.01 0.35 -0.31 -0.01 0.00 0.01 0.12 0.11 0.04 -0.04 -0.11 -0.04 0.04 0.09 -0.16 0.04 0.01 0.06 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 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.00 -0.05 0.11 -0.49 0.07 -0.11 0.46 0.04 0.21 0.04 0.67 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 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.00 0.00 0.00 0.04 -0.05 -0.03 -0.01 0.02 -0.04 0.00 -0.04 0.04 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.22 0.04 -0.29 0.15 -0.15 0.17 0.25 0.10 -0.31 -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 -0.00 0.01 -0.01 0.02 -0.02 -0.07 -0.05 0.08 0.01 0.01 -0.00 -0.08 -0.01 0.05 -0.03 -0.07 -0.05 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.03 -0.02 0.02 -0.19 0.24 -0.20 0.41 0.14 0.10 0.29 -0.24 -0.15 -0.01 0.00 0.01 0.05 -0.10 -0.08 0.04 0.05 -0.11 0.03 -0.01 0.09 -0.00 0.01 -0.00 0.01 -0.05 -0.04 0.04 0.01 0.05 -0.01 -0.02 0.05 0.08 -0.05 0.13 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.04 -0.00 0.00 -0.01 -0.00 -0.00 0.04 0.05 -0.04 0.08 -0.07 -0.05 0.04 0.05 0.00 0.04 -0.00 -0.20 -0.32 0.39 -0.35 -0.40 -0.20 0.52 -0.07 -0.17 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.07 -0.00 0.02 -0.03 -0.06 -0.04 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.03 0.01 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.04 -0.03 -0.03 0.10 0.01 -0.05 0.03 0.09 0.03 -0.00 0.00 0.00 0.05 -0.01 -0.03 0.03 -0.03 0.03 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.04 0.04 -0.00 -0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.02 -0.00 -0.00 0.00 0.01 -0.02 -0.02 0.15 0.08 0.33 -0.13 0.29 -0.25 -0.26 -0.03 0.31 -0.01 -0.01 0.00 0.08 0.05 -0.12 0.13 0.08 0.06 -0.08 0.01 0.04 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.06 -0.03 0.07 0.02 0.01 0.01 -0.21 -0.01 0.07 -0.08 -0.18 -0.09 0.01 -0.01 -0.01 -0.04 0.03 0.02 -0.02 0.02 0.00 -0.02 -0.00 0.01 -0.10 0.05 -0.14 0.17 0.04 0.09 0.18 -0.11 -0.11 -0.02 -0.01 0.01 -0.04 -0.12 -0.12 0.23 0.06 -0.17 0.09 0.19 0.13 -0.01 0.02 -0.00 0.08 -0.07 -0.09 0.08 -0.05 0.10 -0.02 -0.01 0.05 0.05 0.01 0.09 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.04 -0.07 -0.01 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.10 -0.02 -0.17 0.07 -0.12 0.12 0.14 0.04 -0.17 -0.00 -0.00 0.00 0.03 0.03 -0.05 0.05 0.04 0.03 -0.05 0.01 0.01 0.01 0.02 -0.01 0.01 -0.02 0.03 0.13 0.01 -0.14 0.02 0.00 0.02 -0.28 -0.01 0.07 -0.09 -0.23 -0.11 -0.01 -0.01 0.00 -0.03 0.02 0.03 -0.02 -0.02 0.08 0.01 0.00 -0.02 0.12 -0.04 0.18 -0.16 -0.04 -0.10 -0.20 0.10 0.13 -0.02 -0.02 0.01 -0.16 -0.08 -0.11 0.37 0.05 -0.17 0.13 0.37 0.11 -0.01 0.01 0.00 0.17 -0.01 -0.08 0.07 -0.13 0.09 -0.01 0.05 -0.04 -0.11 0.02 -0.18 0.02 -0.03 -0.01 0.00 -0.02 0.01 0.01 0.08 0.01 -0.03 0.06 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 -0.01 -0.02 0.02 0.00 0.01 -0.05 0.01 -0.21 0.25 -0.03 0.01 0.24 -0.16 0.03 0.25 -0.06 -0.04 0.01 0.01 0.22 -0.10 -0.22 0.30 -0.07 0.09 0.16 -0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.12 0.04 -0.17 -0.01 -0.01 -0.00 0.09 0.01 -0.03 0.03 0.09 0.02 -0.01 0.01 0.01 0.04 -0.04 -0.03 0.01 0.00 -0.06 -0.01 -0.02 -0.02 0.06 0.34 0.25 0.22 0.14 -0.16 -0.17 -0.10 0.21 0.00 0.00 -0.00 0.01 0.03 0.03 -0.04 -0.02 0.05 -0.02 -0.03 -0.03 0.00 -0.01 -0.00 -0.01 0.04 0.03 -0.02 0.00 -0.03 0.00 0.02 -0.03 -0.10 -0.06 -0.15 -0.04 0.05 0.01 0.03 -0.02 -0.00 -0.04 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.03 -0.00 -0.01 0.01 -0.02 0.12 -0.03 0.17 0.09 0.01 0.02 -0.05 -0.22 0.08 0.05 -0.02 -0.01 -0.25 0.14 0.24 -0.34 0.12 -0.09 -0.23 0.03 0.06 0.00 -0.00 0.00 -0.01 -0.00 0.03 0.19 0.00 -0.22 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.02 0.00 -0.01 0.01 0.01 0.06 -0.05 -0.04 -0.06 0.06 0.03 -0.02 -0.02 -0.01 0.00 0.37 0.16 0.33 0.16 -0.09 -0.06 -0.17 0.14 0.00 0.00 -0.00 0.00 0.02 0.02 -0.03 -0.01 0.02 -0.01 -0.02 -0.02 0.00 -0.01 -0.00 0.03 0.05 0.03 -0.01 -0.03 -0.02 0.01 0.03 -0.05 -0.14 -0.12 -0.20 -0.04 0.05 0.01 0.04 -0.06 0.00 -0.07 0.11 -0.00 -0.03 0.06 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 -0.03 -0.00 0.02 -0.04 0.02 -0.23 0.20 -0.14 -0.05 0.16 -0.13 0.05 0.32 -0.09 0.04 -0.02 -0.01 -0.20 0.12 0.19 -0.28 0.11 -0.07 -0.20 0.03 0.06 -0.00 0.00 -0.01 0.01 -0.02 -0.03 -0.22 0.06 0.20 -0.02 -0.03 0.02 0.20 0.03 -0.13 0.04 0.23 0.02 0.01 -0.01 -0.01 -0.04 0.04 0.03 -0.08 0.08 -0.02 0.01 -0.00 -0.01 0.06 -0.03 0.09 -0.11 -0.03 -0.07 -0.12 0.07 0.07 -0.01 -0.01 0.00 -0.06 -0.05 -0.06 0.16 0.02 -0.08 0.06 0.15 0.06 0.00 0.01 -0.00 -0.09 -0.06 -0.01 0.00 0.06 0.00 -0.00 -0.06 0.08 0.14 0.17 0.20 0.02 -0.02 -0.00 -0.02 0.04 -0.01 0.00 -0.10 -0.00 0.02 -0.04 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.01 0.03 -0.01 0.15 -0.13 0.10 0.06 -0.11 0.10 -0.03 -0.23 0.05 -0.02 0.01 0.00 0.08 -0.05 -0.07 0.10 -0.04 0.03 0.08 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.06 0.01 0.05 -0.04 -0.05 0.03 0.40 0.08 -0.29 0.08 0.43 0.06 -0.01 0.01 0.01 0.03 -0.03 -0.03 0.03 -0.06 0.07 -0.01 -0.01 -0.00 -0.01 0.15 0.05 0.14 0.06 -0.02 -0.01 -0.07 0.04 -0.02 -0.01 0.00 -0.15 -0.07 -0.10 0.32 0.03 -0.13 0.10 0.31 0.09 0.01 -0.01 -0.01 -0.10 -0.01 0.03 -0.01 0.07 -0.02 -0.02 -0.03 0.06 0.04 0.04 0.07 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.05 0.02 -0.00 -0.01 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.10 0.08 -0.07 -0.07 0.07 -0.08 0.00 0.18 -0.02 0.01 -0.00 -0.00 -0.03 0.02 0.03 -0.04 0.02 -0.01 -0.03 0.00 0.01 0.04 -0.04 -0.03 -0.02 0.06 0.06 0.33 -0.09 -0.28 -0.02 -0.01 0.02 0.15 0.07 -0.17 0.03 0.12 0.08 -0.05 0.04 0.04 0.11 -0.10 -0.07 -0.04 0.02 0.03 0.00 0.02 0.02 -0.12 -0.25 -0.31 -0.10 -0.10 0.21 0.26 0.03 -0.25 -0.01 -0.00 0.00 -0.03 -0.04 -0.05 0.10 0.02 -0.05 0.03 0.08 0.04 0.01 -0.03 -0.01 0.01 0.09 0.07 -0.01 -0.01 -0.04 -0.02 0.06 -0.05 -0.22 -0.22 -0.29 -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 0.00 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 0.01 -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 -0.13 0.07 0.13 0.00 0.03 -0.00 0.27 -0.19 -0.19 0.01 -0.03 -0.01 0.16 -0.06 0.03 0.01 0.35 -0.20 0.15 -0.10 -0.13 -0.23 0.27 0.16 -0.00 0.02 -0.02 0.01 0.00 0.01 -0.01 -0.09 -0.06 -0.08 -0.04 0.02 0.03 0.05 -0.04 0.00 -0.00 -0.01 -0.04 0.01 -0.01 0.04 -0.01 -0.00 0.03 0.05 0.01 -0.02 0.05 0.02 -0.10 -0.17 -0.10 -0.01 0.14 0.05 0.04 -0.13 0.12 -0.12 -0.47 -0.21 0.39 0.26 -0.13 -0.05 0.04 -0.03 -0.07 0.13 -0.04 -0.02 -0.17 0.60 -0.25 -0.17 0.08 0.02 0.10 -0.38 0.01 -0.01 -0.04 -0.01 -0.03 0.01 0.00 -0.02 0.01 -0.06 0.07 0.03 -0.03 0.11 -0.08 -0.01 0.09 0.03 0.01 -0.00 -0.00 -0.02 0.07 0.02 -0.03 0.06 -0.02 -0.11 0.02 0.03 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 -0.01 -0.01 -0.01 -0.08 -0.01 0.10 -0.00 -0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.50 0.32 -0.17 -0.05 -0.04 0.05 -0.02 -0.13 0.05 0.03 0.14 -0.47 -0.31 -0.21 0.11 -0.02 -0.08 0.29 -0.00 -0.01 0.03 -0.03 -0.03 0.01 -0.00 0.02 -0.01 0.05 -0.05 -0.02 0.02 -0.09 0.07 0.00 -0.07 -0.03 0.02 -0.00 -0.01 -0.03 0.08 0.04 -0.05 0.08 -0.03 -0.13 0.02 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.12 0.06 0.00 0.00 -0.00 0.01 0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -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 0.01 -0.00 -0.00 0.00 -0.06 -0.05 -0.01 0.01 -0.01 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 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 0.03 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 -0.01 0.00 0.66 0.62 0.30 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.03 -0.04 0.07 0.05 0.00 -0.04 -0.16 -0.10 -0.09 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.10 0.05 0.09 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 0.15 0.14 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.05 -0.02 -0.10 0.14 -0.23 -0.18 -0.01 0.15 0.67 0.43 0.38 -0.03 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.03 -0.06 0.68 0.36 0.57 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.00 0.01 0.01 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.03 0.03 0.00 -0.02 -0.10 -0.06 -0.05 -0.19 -0.00 0.10 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.00 0.01 0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.04 -0.00 -0.04 -0.14 -0.38 0.39 0.03 0.53 0.25 0.52 -0.14 -0.22 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -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 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.03 0.04 0.47 0.09 -0.25 -0.21 0.49 0.18 -0.40 -0.25 -0.41 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 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 -0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.01 0.24 0.11 0.29 -0.07 -0.13 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.06 0.02 -0.05 0.23 -0.44 0.64 0.18 0.01 -0.17 0.24 0.17 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 0.02 0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.00 -0.01 0.04 -0.01 -0.01 -0.45 -0.19 -0.40 -0.17 -0.13 0.59 0.07 0.44 -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 -0.01 -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 0.01 -0.01 0.02 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 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.02 -0.02 -0.01 0.01 0.02 -0.03 -0.00 -0.03 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 -0.01 -0.02 -0.06 -0.03 0.01 0.02 0.48 0.21 0.66 -0.16 -0.29 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -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 -0.02 -0.01 -0.04 0.01 0.02 0.03 -0.01 0.02 -0.11 0.20 -0.29 -0.09 -0.00 0.09 -0.10 -0.07 -0.05 -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 0.04 -0.02 -0.47 -0.31 0.27 0.14 -0.22 -0.37 0.48 0.07 0.40 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 0.04 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.01 0.03 0.13 0.07 0.13 0.00 -0.00 -0.00 0.00 0.03 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 0.01 0.00 -0.00 -0.11 -0.02 0.06 -0.01 0.03 0.01 -0.02 -0.02 -0.03 -0.00 0.00 -0.00 -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 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.82 0.01 -0.50 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.07 -0.04 0.04 0.69 0.31 -0.49 0.11 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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 -0.02 0.03 -0.02 -0.23 -0.11 0.21 -0.05 -0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.00 0.04 -0.01 -0.01 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.09 -0.05 0.01 0.96 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 0.12 0.11 0.05 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 -0.01 -0.03 0.03 0.00 0.01 0.00 -0.04 0.01 0.02 0.01 0.00 -0.01 0.02 -0.03 0.05 -0.14 -0.00 0.12 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 0.06 0.03 0.02 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.09 -0.04 0.09 -0.02 -0.04 -0.06 -0.02 0.07 -0.11 0.17 -0.25 0.68 0.02 -0.59 0.09 0.06 0.06 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 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 0.01 0.00 0.01 0.01 -0.02 -0.01 0.02 0.24 0.11 -0.15 0.04 0.06 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.09 -0.01 0.11 0.30 -0.33 0.05 0.68 0.33 -0.29 0.06 0.12 -0.01 -0.00 0.01 -0.01 0.02 -0.03 0.07 0.00 -0.06 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 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.08 -0.04 0.13 -0.03 -0.05 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.02 0.05 0.02 0.02 0.01 0.02 -0.06 -0.02 0.06 0.16 0.46 -0.48 -0.01 -0.04 -0.01 0.62 -0.17 -0.25 0.00 0.00 -0.01 0.01 -0.02 0.03 -0.06 -0.00 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 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 0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 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 -0.01 -0.07 -0.05 -0.02 -0.02 0.00 -0.28 0.66 0.23 0.42 0.25 0.42 0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.00 0.02 0.01 -0.05 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 -0.00 -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 0.01 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 -0.01 -0.00 0.00 0.03 0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.06 0.05 0.00 0.00 0.00 -0.09 -0.00 0.02 0.71 0.15 -0.38 0.11 -0.30 -0.10 0.26 0.17 0.28 -0.00 -0.00 0.00 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 -0.01 0.01 -0.03 -0.00 0.02 -0.00 -0.00 -0.00 0.11 0.00 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.09 0.50 0.22 0.44 -0.19 -0.16 0.66 -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 -0.09 -0.04 -0.01 0.52 0.34 -0.32 -0.01 -0.00 0.00 0.53 0.08 0.46 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 -0.01 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 -0.04 -0.09 0.02 0.21 0.09 0.20 0.08 0.06 -0.30 0.15 0.88 -0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.09 -0.24 -0.16 0.13 -0.27 0.43 0.73 0.24 0.04 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 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 -0.01 -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 -0.01 0.00 0.00 -0.02 -0.06 0.06 0.16 0.72 -0.66 0.00 0.00 0.00 -0.01 -0.00 0.00 0.06 0.01 -0.03 0.01 -0.02 -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 0.01 -0.01 0.02 -0.03 0.05 -0.00 -0.05 0.01 0.01 0.01 0.00 0.00 -0.00 6 6 1 6 8 8 8 8 6 1 1 1 6 1 1 1 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 1 6 8 8 8 8 6 1 1 1 6 1 1 1 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 15.99491 15.99491 15.99491 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 14.00307 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 232.15488 3640.07710 4564.14443 6791.21432 0.99795 -0.06401 -0.00202 0.06401 0.99795 -5.4E-4 0.00205 4.1E-4 1.0 asymmetric 1 0.02379 0.01898 0.01275 0.49580 0.39542 0.26575 863568.5 21.88 34.19 43.46 52.89 68.40 81.37 109.01 130.69 164.10 179.51 191.92 203.36 214.00 225.00 262.20 267.52 297.56 344.10 353.95 396.16 412.50 413.81 449.32 515.18 535.87 580.82 621.43 699.73 771.25 868.70 884.47 906.36 1028.05 1106.25 1161.58 1163.88 1178.56 1319.35 1356.52 1389.74 1392.66 1417.93 1460.12 1514.80 1530.15 1566.58 1569.93 1582.72 1620.71 1629.30 1687.40 1697.81 1698.96 1719.62 1743.74 1761.40 1788.27 1807.95 1874.41 1906.36 1944.68 1948.60 1982.91 1995.26 2004.91 2016.99 2029.10 2046.95 2062.13 2080.29 2095.56 2103.99 2106.04 2106.36 2109.96 2114.47 2116.03 2120.01 2128.05 2134.40 2139.44 2144.68 2150.59 2212.48 2649.64 2692.71 4252.78 4285.28 4304.28 4392.44 4398.47 4416.93 4418.52 4421.54 4423.29 4460.77 4499.12 4527.47 4527.98 4536.79 4538.87 4540.29 4547.53 4567.43 4574.12 4624.99 4627.42 4628.86 0.328916 0.350258 0.351202 0.274549 -786.900745 -786.879403 -786.878458 -786.955112 219.790 72.576 161.330 0.000 0.000 1.377 0.889 2.981 42.229 0.889 2.981 33.089 218.013 66.614 84.635 1 0.593 1.986 7.178 2 0.593 1.985 6.292 3 0.594 1.984 5.816 4 0.594 1.982 5.426 5 0.595 1.979 4.917 6 0.596 1.975 4.574 7 0.599 1.965 3.998 8 0.602 1.956 3.642 9 0.607 1.938 3.199 10 0.610 1.928 3.025 11 0.613 1.920 2.897 12 0.615 1.912 2.786 13 0.618 1.904 2.688 14 0.620 1.896 2.593 15 0.630 1.864 2.305 16 0.632 1.859 2.268 17 0.641 1.830 2.072 18 0.657 1.781 1.809 19 0.660 1.769 1.759 20 0.677 1.719 1.562 21 0.684 1.698 1.493 22 0.685 1.697 1.488 23 0.701 1.650 1.350 24 0.733 1.559 1.130 25 0.744 1.529 1.070 26 0.769 1.462 0.949 27 0.793 1.401 0.852 28 0.842 1.280 0.693 29 0.891 1.170 0.574 30 0.962 1.024 0.443 31 0.974 1.001 0.425 0.101650e+26 25.007106 57.580990 0.961394e+10 9.982901 22.986480 0.200000e+01 0.301030 0.693147 0.139034e+09 8.143121 18.750228 0.380237e+07 6.580054 15.151135 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7836 1.6376 -3.3424 4.6478 -97.1374 -84.6348 -100.3279 -13.6676 0.2282 3.9733 -3.1040 9.3986 -6.2945 -13.6676 0.2282 3.9733 -8.5140 -45.8461 -6.8624 -8.0008 37.9752 -16.4366 -6.8457 5.2938 -14.5926 -10.6911 -2825.1519 -1987.0449 -663.2456 -192.1381 -12.4006 -66.3889 37.3808 -8.2096 8.9847 -775.5273 -575.6373 -499.3121 0.0007 -13.0912 -9.7535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -787.2296606 0.75388 0. 0.750011 2.777E-9 3.367E-6 0.3289159 0.3502579 -786.8794027 -786.8784585 -786.9551118 11.263887,-7.4877418,-3.7761451,-6.0035119,-3.2881857,2.1409595 C01 [X(C11H22N1O4)] 0.3918894 1.3887467 -1.1231622 2.08201 -0.0399094 -0.293163 -0.4796722 2.0692769 0.0144355 -0.4050471 -0.1008745 0.4429406 -0.5386119 -0.0047717 0.0260792 -0.0551234 -0.5830974 -0.0730516 0.1127342 -0.1083709 -0.1006604 0.0265373 -0.0032912 0.012944 0.0154083 0.1454711 0.0128699 -0.0285291 0.0436883 0.0183256 1.6205373 -0.73399 -0.3780053 -0.5778615 0.8908033 -0.2329837 -0.6520525 -0.1075085 1.8488443 -0.9196687 -0.295771 0.0834405 0.0468244 -1.4095857 0.0276532 0.1128382 0.1418381 -0.4418453 -0.773512 0.208341 -0.1168681 0.1199997 -0.6842782 0.3228954 0.1475472 0.1774458 -1.2598131 -1.4720757 0.5211104 0.5080669 0.4951622 -0.6741359 -0.1111279 0.5146085 -0.1188484 -1.0278451 -1.7934401 0.4190071 0.2236933 0.489448 -1.0417332 -0.057561 0.2663845 -0.0498651 -0.4088115 0.8078828 -0.2922817 -0.0737954 -0.297871 0.5209858 0.063126 0.052318 -0.0143648 0.2909318 -0.0291772 -0.0549609 0.0413815 0.0400723 -0.0866155 0.0068935 -0.0224726 0.0736377 0.0901004 0.0043053 0.0484084 0.0485104 0.0315928 0.0800961 0.0165336 0.0968852 -0.0170739 -0.0439393 -0.0386695 0.0292883 -0.0081521 -0.0204329 0.0182676 -0.084523 -0.1137873 -0.0405553 0.0173978 1.002391 -0.0233419 -0.1166923 0.1000382 0.2872852 -0.0106929 -0.1406768 0.0010512 0.3513873 -0.0463637 0.0121131 0.020156 -0.0990311 0.0442735 -0.0765025 -0.0404832 -0.0787904 -0.0362376 -0.0397408 0.0394157 -0.0325445 -0.0572588 0.0652425 0.0895604 0.0460048 0.0542649 -0.0607546 -0.0160001 0.0322559 0.019441 0.0940252 -0.048445 -0.009211 0.0195603 0.0030784 0.1023477 -1.1431431 -0.0178117 0.2934395 -0.1756185 -0.8445583 0.3233946 0.0793314 0.1090056 -0.6877594 0.756339 -0.1524907 -0.1094346 -0.2158316 0.4520876 0.1915536 -0.0288953 0.2176611 0.3085654 -0.0911072 -0.0494297 -0.0946131 0.1162941 -0.0461442 -0.1627418 0.0077186 -0.1218479 -0.1372266 0.3113364 -0.0409348 0.181183 0.0587538 0.6257252 -0.2580103 0.2091207 -0.1730132 0.5562266 0.007209 0.1469865 -0.0040392 0.0741086 -0.0615203 -0.0495198 0.0195573 -0.0962311 -0.0566114 -0.1340312 -0.14449 0.0404463 -0.0723172 0.0107502 0.0389675 0.0200563 0.0842627 -0.0120254 0.352811 0.0910602 -0.3657475 0.0791894 -0.081694 -0.2404162 -0.4976199 -0.534565 0.0894965 0.0271658 0.1409777 -0.0006916 0.0786919 0.0509697 0.0886394 0.0149461 0.163893 0.0264433 0.0831458 0.1595556 0.0552601 0.1425073 0.4055171 0.1432521 0.0597786 0.241001 0.2191809 -0.0178051 0.0594131 -0.0191303 0.0743411 0.0009857 0.0289148 -0.0186725 0.0282925 0.0089909 0.0198485 -0.09256 0.0419758 -0.0519579 -0.0180281 0.0812434 0.0153352 0.0789458 0.0427775 -0.0902227 0.1116212 0.0481394 0.1048066 0.0465278 -0.0159075 0.0789224 -0.0364112 0.0300527 0.0669741 -0.0103014 -0.0507388 -0.0569513 -0.0208493 -0.114712 -0.0885649 -0.0591404 -0.0712806 0.0051016 0.0206673 -0.1060709 -0.0637181 -0.0572584 0.0001331 -0.0698553 0.0483301 -0.0871965 0.0738891 0.0541837 -0.0720878 0.0550784 -0.0681501 0.118844 -0.0523192 0.11908 -0.0393712 0.0026676 0.0786642 0.0639376 0.0585942 -0.0169179 -0.1272348 0.0292939 -0.0952285 -0.0037431 -0.0767704 -0.0903783 0.0296628 -0.0980756 0.0518108 -0.003334 0.0736204 0.0266721 0.0351851 0.095363 -0.0733947 -0.0166332 0.0782079 0.1991131 0.0530774 0.0970624 0.0935056 0.0999616 -0.0537998 0.0841167 -0.0582257 0.09694 0.0196208 0.0248462 -0.130716 0.0775165 -0.0467729 0.0004016 -0.039445 0.0969342 -0.081204 -0.0008213 0.0962439 0.1071119 0.0570715 -0.0035149 -0.0160301 -0.0493957 0.0080771 0.049726 -0.1603626 -0.2203267 0.0286222 -0.1435069 -0.0568513 -0.0557471 -0.0482364 0.0738647 -0.0968852 -0.0806149 0.1047791 0.0803334 0.055954 0.003104 185.1982317|-7.6584813|173.9916136|-12.3951195|-2.1403076|162.9741834 -0.000000957 0.000010863 0.000006873 -0.000005485 -0.000021823 -0.000007652 -0.000000551 0.000003216 0.000002014 -0.000000279 0.000003343 0.000004740 0.000001659 -0.000003806 -0.000000894 -0.000001602 0.000001273 -0.000003872 0.000001141 -0.000002163 -0.000001342 0.000002629 -0.000003073 -0.000000384 -0.000000933 0.000001003 -0.000001162 0.000000124 -0.000000072 -0.000000551 -0.000000709 -0.000000237 -0.000001289 -0.000000108 -0.000000719 -0.000001974 -0.000001105 0.000000651 0.000001622 -0.000000306 -0.000000745 0.000003335 0.000001083 -0.000000143 0.000002653 0.000000244 -0.000000185 0.000002738 -0.000000553 -0.000004851 0.000002932 -0.000000891 -0.000001053 -0.000003368 0.000000661 -0.000000368 -0.000000920 0.000001431 -0.000000291 0.000000434 -0.000000794 -0.000000824 -0.000000031 -0.000000746 0.000000797 -0.000000890 0.000007268 0.000010146 -0.000002028 -0.000001533 -0.000001317 -0.000000178 0.000002002 0.000009075 0.000006355 0.000000111 0.000000809 -0.000005283 -0.000000561 0.000000449 0.000001782 -0.000000322 0.000001170 -0.000002662 0.000001502 -0.000000698 -0.000000442 -0.000001826 0.000002003 -0.000000089 -0.000001381 -0.000001037 -0.000000639 -0.000001475 0.000000222 -0.000000896 -0.000000535 -0.000000849 0.000000386 0.000001048 -0.000000806 -0.000000216 -0.000000155 0.000000465 0.000000512 0.000000986 -0.000000949 0.000000259 0.000000864 -0.000000587 0.000000668 0.000000054 0.000001109 -0.000000540 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9897,-1.4251,-.3537;-.6306,-.8991,-.74;-.6187,-.6974,-1.8201;.5035,-1.8008,-.3386;-2.2806,-2.5846,-.2028;.6577,-2.2513,.77;1.3678,-1.985,-1.3341;-2.8582,-.4237,-.2304;2.5369,-2.742,-1.0384;2.2689,-3.7507,-.6958;3.1077,-2.7985,-1.9707;3.1322,-2.2435,-.2609;-4.205,-.7715,.0705;-4.6259,-1.4116,-.7173;-4.2621,-1.3002,1.032;-4.7586,.1713,.1258;1.2315,2.1466,.4724;2.3311,1.3374,-.0369;1.983,.6312,-.8186;.78,3.198,-.4252;.2119,3.9392,.1566;1.6724,3.723,-.8008;.2928,1.5368,1.2973;.6846,.7182,1.9046;-.4652,.0615,-.2099;3.0906,.5608,1.0302;2.5047,-.2755,1.4384;4.0042,.136,.5892;3.3848,1.2205,1.8604;-.0654,2.7107,-1.6028;-.3539,3.557,-2.2435;.4895,1.9911,-2.2238;-.9856,2.2182,-1.253;-.8691,2.3046,1.8382;-1.5404,2.6881,1.0508;-1.4705,1.6508,2.4854;-.5638,3.1795,2.4481;3.028,2.0261,-.5391;