Datasets:

kjappelbaum

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chemnlp-orbnet-denali

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afbf243cac422109c201692497d1a5f5ca718db9df5e4600136f762c2b89e46d

[H]C1C([H])C([H])C(C([H])([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.540 -1.190 -3.025 C -2.434 -1.001 -1.861 O -1.398 -1.691 -1.154 C -1.231 -1.479 0.138 N -0.088 -2.242 0.653 C 1.221 -1.655 0.190 C 1.444 -0.283 0.818 C 2.753 0.290 0.318 C 3.874 0.247 1.143 C 5.087 0.767 0.717 C 5.184 1.333 -0.546 C 4.074 1.373 -1.377 C 2.857 0.852 -0.955 I 1.197 0.926 -2.270 N -1.868 -0.739 0.932 C -2.935 -0.020 0.377 C -3.697 0.813 1.192 C -4.746 1.528 0.637 C -5.040 1.421 -0.722 C -4.286 0.596 -1.537 C -3.224 -0.135 -0.995 H -0.161 -3.197 0.301 H -0.137 -2.231 1.671 H 1.163 -1.570 -0.900 H 2.003 -2.364 0.473 H 1.455 -0.372 1.908 H 0.619 0.375 0.528 H 3.790 -0.193 2.132 H 5.950 0.730 1.370 H 6.126 1.744 -0.890 H 4.153 1.813 -2.363 H -3.459 0.890 2.246 H -5.343 2.177 1.266 H -5.863 1.987 -1.141 H -4.501 0.500 -2.596[\XYZ]

[V2000] ChemNLP 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.5401 -1.1905 -3.0246 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4339 -1.0014 -1.8609 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3979 -1.6907 -1.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -1.4794 0.1378 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0878 -2.2420 0.6527 N 0 0 0 0 0 4 0 0 0 0 0 0 1.2214 -1.6555 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 -0.2828 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 0.2898 0.3179 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8742 0.2469 1.1432 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0869 0.7667 0.7165 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1844 1.3325 -0.5463 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0741 1.3728 -1.3767 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8565 0.8517 -0.9549 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1969 0.9257 -2.2704 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -0.7388 0.9321 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.9345 -0.0198 0.3771 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6965 0.8133 1.1917 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7456 1.5281 0.6366 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0398 1.4209 -0.7220 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2862 0.5960 -1.5374 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2240 -0.1352 -0.9949 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1609 -3.1966 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 -2.2306 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -1.5704 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -2.3637 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 -0.3718 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 0.3751 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 -0.1925 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 0.7301 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1258 1.7445 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 1.8131 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 0.8904 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 2.1775 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 1.9867 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 0.5001 -2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.540103 -1.190494 -3.024580 0 VAL=1 M V30 2 C -2.433895 -1.001429 -1.860949 0 VAL=3 M V30 3 O -1.397856 -1.690668 -1.154207 0 M V30 4 C -1.231032 -1.479446 0.137848 0 VAL=3 M V30 5 N -0.087771 -2.241967 0.652745 0 VAL=4 M V30 6 C 1.221441 -1.655500 0.190432 0 M V30 7 C 1.444238 -0.282843 0.818340 0 M V30 8 C 2.753127 0.289790 0.317922 0 VAL=3 M V30 9 C 3.874157 0.246936 1.143204 0 VAL=3 M V30 10 C 5.086856 0.766726 0.716523 0 VAL=3 M V30 11 C 5.184426 1.332504 -0.546298 0 VAL=3 M V30 12 C 4.074132 1.372826 -1.376653 0 VAL=3 M V30 13 C 2.856523 0.851732 -0.954896 0 VAL=3 M V30 14 I 1.196922 0.925679 -2.270431 0 M V30 15 N -1.867907 -0.738824 0.932052 0 VAL=2 M V30 16 C -2.934506 -0.019830 0.377123 0 VAL=3 M V30 17 C -3.696506 0.813251 1.191684 0 VAL=3 M V30 18 C -4.745638 1.528138 0.636606 0 VAL=3 M V30 19 C -5.039840 1.420896 -0.721955 0 VAL=3 M V30 20 C -4.286213 0.595991 -1.537381 0 VAL=3 M V30 21 C -3.224019 -0.135244 -0.994885 0 VAL=3 M V30 22 H -0.160854 -3.196612 0.301437 0 M V30 23 H -0.137167 -2.230590 1.671450 0 M V30 24 H 1.162781 -1.570428 -0.899757 0 M V30 25 H 2.002685 -2.363714 0.473321 0 M V30 26 H 1.454724 -0.371826 1.908258 0 M V30 27 H 0.619404 0.375106 0.527542 0 M V30 28 H 3.790297 -0.192506 2.131583 0 M V30 29 H 5.949819 0.730135 1.370311 0 M V30 30 H 6.125778 1.744489 -0.889624 0 M V30 31 H 4.152506 1.813097 -2.362641 0 M V30 32 H -3.459377 0.890395 2.245564 0 M V30 33 H -5.343114 2.177478 1.265803 0 M V30 34 H -5.863417 1.986688 -1.140685 0 M V30 35 H -4.500601 0.500062 -2.595861 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 11 30 M V30 24 1 12 13 M V30 25 1 12 31 M V30 26 1 13 14 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 16 21 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 19 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 20 21 M V30 37 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

d432f51ec9b41228d9f4a0be666e8619ce573ab55464611c8113cec72e82ccf1

[H].[H]C1CC2C(O)OC(N([H])([H])C([H])([H])C([H])([H])C3C([H])C([H])C([H])C([H])C3I)NC2C([H])C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.154 -0.717 -3.091 C -2.202 -0.565 -1.929 O -1.122 -1.409 -1.401 C -1.305 -1.457 -0.153 N -0.152 -2.111 0.661 C 1.219 -1.647 0.224 C 1.664 -0.394 0.961 C 2.777 0.375 0.333 C 3.935 0.634 1.154 C 5.097 1.070 0.548 C 5.103 1.426 -0.852 C 3.906 1.419 -1.526 C 2.850 0.848 -0.977 I 1.179 0.659 -2.177 N -1.875 -0.757 0.760 C -3.056 -0.085 0.312 C -3.964 0.458 1.172 C -5.089 1.206 0.786 C -5.206 1.642 -0.536 C -4.212 1.061 -1.374 C -3.158 0.148 -1.083 H -0.111 -3.134 0.808 H -0.337 -1.781 1.604 H 1.144 -1.613 -0.889 H 1.963 -2.359 0.423 H 2.027 -0.644 1.936 H 0.824 0.315 1.112 H 3.724 0.534 2.253 H 5.898 1.526 1.184 H 5.975 1.976 -1.191 H 3.709 2.064 -2.391 H -3.781 0.112 2.214 H -5.796 1.666 1.521 H -5.858 2.404 -0.949 H -4.357 1.395 -2.509[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -2.1537 -0.7170 -3.0912 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2018 -0.5651 -1.9290 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1216 -1.4089 -1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -1.4570 -0.1525 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1518 -2.1108 0.6606 N 0 0 0 0 0 4 0 0 0 0 0 0 1.2187 -1.6469 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -0.3940 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 0.3753 0.3325 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9354 0.6341 1.1544 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0973 1.0702 0.5478 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1027 1.4265 -0.8523 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9061 1.4187 -1.5262 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8495 0.8484 -0.9769 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1787 0.6593 -2.1767 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -0.7566 0.7603 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.0560 -0.0854 0.3123 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9639 0.4576 1.1724 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0888 1.2060 0.7863 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2062 1.6420 -0.5355 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2116 1.0609 -1.3745 C 0 0 0 0 0 2 0 0 0 0 0 0 -3.1583 0.1476 -1.0833 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1107 -3.1341 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 -1.7808 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 -1.6132 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9634 -2.3586 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -0.6441 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 0.3151 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 0.5341 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 1.5257 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 1.9757 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 2.0643 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 0.1120 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7960 1.6665 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8576 2.4042 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3568 1.3954 -2.5088 H 0 0 0 0 0 15 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.153680 -0.716978 -3.091233 0 VAL=1 M V30 2 C -2.201794 -0.565108 -1.928952 0 VAL=3 M V30 3 O -1.121587 -1.408945 -1.400725 0 M V30 4 C -1.304914 -1.457047 -0.152549 0 VAL=3 M V30 5 N -0.151803 -2.110850 0.660619 0 VAL=4 M V30 6 C 1.218708 -1.646921 0.223521 0 M V30 7 C 1.663890 -0.393992 0.961226 0 M V30 8 C 2.777226 0.375275 0.332550 0 VAL=3 M V30 9 C 3.935437 0.634091 1.154444 0 VAL=3 M V30 10 C 5.097333 1.070228 0.547839 0 VAL=3 M V30 11 C 5.102739 1.426457 -0.852298 0 VAL=3 M V30 12 C 3.906078 1.418660 -1.526242 0 VAL=3 M V30 13 C 2.849543 0.848438 -0.976896 0 VAL=3 M V30 14 I 1.178750 0.659287 -2.176666 0 M V30 15 N -1.874572 -0.756568 0.760269 0 VAL=2 M V30 16 C -3.056017 -0.085368 0.312281 0 VAL=3 M V30 17 C -3.963932 0.457575 1.172450 0 VAL=3 M V30 18 C -5.088782 1.206006 0.786264 0 VAL=3 M V30 19 C -5.206175 1.641951 -0.535501 0 VAL=3 M V30 20 C -4.211578 1.060906 -1.374478 0 VAL=2 M V30 21 C -3.158318 0.147622 -1.083332 0 VAL=3 M V30 22 H -0.110666 -3.134052 0.807669 0 M V30 23 H -0.336631 -1.780815 1.603513 0 M V30 24 H 1.143671 -1.613228 -0.888808 0 M V30 25 H 1.963380 -2.358627 0.422809 0 M V30 26 H 2.026800 -0.644065 1.936458 0 M V30 27 H 0.823696 0.315143 1.112059 0 M V30 28 H 3.723787 0.534053 2.253242 0 M V30 29 H 5.898107 1.525723 1.184111 0 M V30 30 H 5.974801 1.975687 -1.191153 0 M V30 31 H 3.709486 2.064336 -2.390513 0 M V30 32 H -3.781318 0.112006 2.213799 0 M V30 33 H -5.796019 1.666495 1.521045 0 M V30 34 H -5.857624 2.404202 -0.949320 0 M V30 35 H -4.356776 1.395405 -2.508765 0 VAL=-1 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 11 30 M V30 24 1 12 13 M V30 25 1 12 31 M V30 26 1 13 14 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 16 21 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 19 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

589a3ea1ed9e8d8ff1a2a21a91cda29d07afb37980e329667c90110c6d527aa8

[H]C1C([H])C([H])C(C([H])([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.373 -1.378 -2.977 C -2.180 -1.042 -1.844 O -1.112 -1.520 -1.148 C -1.263 -1.676 0.134 N -0.149 -2.260 0.863 C 1.211 -1.723 0.493 C 1.623 -0.372 1.164 C 2.715 0.462 0.425 C 3.982 0.592 1.053 C 5.124 0.718 0.316 C 5.086 1.328 -0.919 C 3.881 1.513 -1.449 C 2.682 0.923 -0.881 I 1.018 0.890 -2.218 N -2.208 -1.233 0.827 C -3.083 -0.350 0.260 C -4.029 0.389 0.998 C -4.638 1.491 0.472 C -4.209 2.030 -0.758 C -3.512 1.256 -1.618 C -2.876 0.025 -1.106 H -0.124 -3.285 0.739 H -0.402 -2.000 1.814 H 1.122 -1.499 -0.572 H 1.937 -2.524 0.592 H 1.879 -0.692 2.185 H 0.755 0.273 1.180 H 3.825 0.366 2.157 H 5.985 0.339 0.861 H 5.951 1.574 -1.514 H 3.795 1.912 -2.454 H -4.326 0.161 2.032 H -5.088 2.006 1.354 H -4.551 2.996 -1.161 H -3.181 1.568 -2.586[\XYZ]

[V2000] ChemNLP 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.3733 -1.3782 -2.9775 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1797 -1.0424 -1.8435 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1117 -1.5200 -1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -1.6761 0.1335 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1492 -2.2599 0.8627 N 0 0 0 0 0 4 0 0 0 0 0 0 1.2114 -1.7225 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 -0.3719 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 0.4624 0.4246 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9815 0.5923 1.0533 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1239 0.7179 0.3160 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0857 1.3276 -0.9190 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8807 1.5125 -1.4493 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6817 0.9233 -0.8814 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0177 0.8902 -2.2182 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -1.2325 0.8268 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.0830 -0.3501 0.2595 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0286 0.3887 0.9985 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6379 1.4914 0.4716 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2095 2.0296 -0.7576 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5121 1.2561 -1.6181 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8756 0.0246 -1.1057 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1240 -3.2855 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -1.9999 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 -1.4985 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 -2.5239 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -0.6925 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 0.2735 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 0.3657 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 0.3389 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 1.5742 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 1.9117 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3261 0.1606 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 2.0059 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 2.9959 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 1.5683 -2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.373344 -1.378175 -2.977472 0 VAL=1 M V30 2 C -2.179726 -1.042400 -1.843542 0 VAL=3 M V30 3 O -1.111710 -1.519964 -1.147687 0 M V30 4 C -1.263446 -1.676081 0.133501 0 VAL=3 M V30 5 N -0.149168 -2.259864 0.862695 0 VAL=4 M V30 6 C 1.211352 -1.722549 0.492845 0 M V30 7 C 1.622697 -0.371866 1.164258 0 M V30 8 C 2.715045 0.462388 0.424625 0 VAL=3 M V30 9 C 3.981547 0.592312 1.053306 0 VAL=3 M V30 10 C 5.123883 0.717902 0.316011 0 VAL=3 M V30 11 C 5.085721 1.327639 -0.919025 0 VAL=3 M V30 12 C 3.880669 1.512538 -1.449291 0 VAL=3 M V30 13 C 2.681715 0.923280 -0.881444 0 VAL=3 M V30 14 I 1.017675 0.890151 -2.218230 0 M V30 15 N -2.208322 -1.232502 0.826811 0 VAL=2 M V30 16 C -3.083008 -0.350132 0.259528 0 VAL=3 M V30 17 C -4.028556 0.388680 0.998470 0 VAL=3 M V30 18 C -4.637898 1.491379 0.471595 0 VAL=3 M V30 19 C -4.209495 2.029590 -0.757568 0 VAL=3 M V30 20 C -3.512099 1.256103 -1.618068 0 VAL=3 M V30 21 C -2.875646 0.024566 -1.105685 0 VAL=3 M V30 22 H -0.124000 -3.285497 0.739040 0 M V30 23 H -0.402086 -1.999898 1.814371 0 M V30 24 H 1.121943 -1.498514 -0.572267 0 M V30 25 H 1.937201 -2.523911 0.591727 0 M V30 26 H 1.879326 -0.692496 2.185064 0 M V30 27 H 0.755033 0.273484 1.179760 0 M V30 28 H 3.824865 0.365741 2.156906 0 M V30 29 H 5.984840 0.338887 0.861416 0 M V30 30 H 5.950785 1.574225 -1.514393 0 M V30 31 H 3.794816 1.911707 -2.453996 0 M V30 32 H -4.326146 0.160554 2.031877 0 M V30 33 H -5.088037 2.005858 1.354262 0 M V30 34 H -4.550595 2.995884 -1.161348 0 M V30 35 H -3.180727 1.568299 -2.585514 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 11 30 M V30 24 1 12 13 M V30 25 1 12 31 M V30 26 1 13 14 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 16 21 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 19 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 20 21 M V30 37 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

8f0884b6a07ce6f472fdbb7dd63980f6823297c1db2bd810e15d3deb5217c4d7

[H]C1C([H])C([H])C(C([H])([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.622 -1.084 -3.247 C -2.509 -0.837 -2.104 O -1.368 -1.344 -1.332 C -1.150 -1.228 -0.057 N -0.095 -2.116 0.470 C 1.357 -1.705 0.238 C 1.891 -0.412 1.004 C 3.163 0.160 0.351 C 4.350 0.429 1.022 C 5.433 1.078 0.430 C 5.355 1.382 -0.969 C 4.096 1.071 -1.615 C 2.999 0.571 -0.934 I 1.084 0.844 -1.944 N -1.861 -0.668 0.814 C -2.910 0.110 0.122 C -3.643 0.979 0.893 C -4.871 1.491 0.448 C -5.482 1.138 -0.768 C -4.609 0.441 -1.695 C -3.362 0.027 -1.234 H -0.231 -3.028 -0.029 H -0.409 -2.091 1.408 H 1.356 -1.513 -0.815 H 2.043 -2.612 0.437 H 2.137 -0.734 2.039 H 1.157 0.337 0.782 H 4.524 0.370 2.080 H 6.428 1.162 0.887 H 6.025 1.995 -1.562 H 3.875 1.490 -2.608 H -3.439 1.217 1.929 H -5.516 2.058 1.119 H -6.566 1.281 -0.908 H -4.927 0.153 -2.704[\XYZ]

[V2000] ChemNLP 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.6220 -1.0836 -3.2471 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5093 -0.8371 -2.1043 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3678 -1.3441 -1.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -1.2278 -0.0565 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0954 -2.1158 0.4697 N 0 0 0 0 0 4 0 0 0 0 0 0 1.3570 -1.7050 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -0.4123 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.1595 0.3508 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3505 0.4293 1.0220 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4325 1.0775 0.4296 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3552 1.3815 -0.9692 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0956 1.0710 -1.6155 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9992 0.5715 -0.9338 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0843 0.8437 -1.9436 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 -0.6684 0.8136 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.9103 0.1096 0.1217 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6435 0.9794 0.8933 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8706 1.4911 0.4484 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4816 1.1382 -0.7679 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6091 0.4414 -1.6954 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3622 0.0273 -1.2339 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2306 -3.0284 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -2.0907 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -1.5134 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0428 -2.6125 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -0.7336 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 0.3366 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 0.3700 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4276 1.1617 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0254 1.9949 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 1.4896 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 1.2167 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5165 2.0576 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5659 1.2808 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9269 0.1529 -2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.622004 -1.083581 -3.247115 0 VAL=1 M V30 2 C -2.509285 -0.837142 -2.104316 0 VAL=3 M V30 3 O -1.367840 -1.344063 -1.332168 0 M V30 4 C -1.150460 -1.227776 -0.056528 0 VAL=3 M V30 5 N -0.095378 -2.115787 0.469680 0 VAL=4 M V30 6 C 1.357034 -1.704961 0.237972 0 M V30 7 C 1.891428 -0.412343 1.004469 0 M V30 8 C 3.162544 0.159538 0.350815 0 VAL=3 M V30 9 C 4.350458 0.429309 1.022049 0 VAL=3 M V30 10 C 5.432536 1.077507 0.429551 0 VAL=3 M V30 11 C 5.355238 1.381540 -0.969229 0 VAL=3 M V30 12 C 4.095635 1.070975 -1.615453 0 VAL=3 M V30 13 C 2.999169 0.571455 -0.933765 0 VAL=3 M V30 14 I 1.084329 0.843680 -1.943551 0 M V30 15 N -1.860929 -0.668395 0.813565 0 VAL=2 M V30 16 C -2.910345 0.109586 0.121661 0 VAL=3 M V30 17 C -3.643450 0.979352 0.893349 0 VAL=3 M V30 18 C -4.870566 1.491088 0.448382 0 VAL=3 M V30 19 C -5.481599 1.138186 -0.767933 0 VAL=3 M V30 20 C -4.609088 0.441405 -1.695383 0 VAL=3 M V30 21 C -3.362224 0.027339 -1.233878 0 VAL=3 M V30 22 H -0.230577 -3.028375 -0.029479 0 M V30 23 H -0.408648 -2.090734 1.408151 0 M V30 24 H 1.356490 -1.513375 -0.814704 0 M V30 25 H 2.042827 -2.612477 0.436900 0 M V30 26 H 2.137062 -0.733582 2.039499 0 M V30 27 H 1.156891 0.336597 0.781763 0 M V30 28 H 4.523803 0.370029 2.079865 0 M V30 29 H 6.427573 1.161701 0.886551 0 M V30 30 H 6.025365 1.994924 -1.561634 0 M V30 31 H 3.875338 1.489625 -2.608051 0 M V30 32 H -3.439427 1.216681 1.928981 0 M V30 33 H -5.516459 2.057611 1.119419 0 M V30 34 H -6.565908 1.280780 -0.907562 0 M V30 35 H -4.926889 0.152877 -2.704163 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 11 30 M V30 24 1 12 13 M V30 25 1 12 31 M V30 26 1 13 14 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 16 21 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 19 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 20 21 M V30 37 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

b66f4a8e89b4a0ac0d9763ce2c971c3c7a9a5408d0b7767b8fefccd6537819cd

[H]C1C([H])C([H])C(C([H])([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.156 -0.400 -3.133 C -2.276 -0.558 -1.896 O -1.277 -1.308 -1.155 C -1.272 -1.321 0.209 N -0.151 -2.071 0.794 C 1.192 -1.639 0.290 C 1.534 -0.277 0.824 C 2.826 0.270 0.270 C 3.951 0.303 1.099 C 5.134 0.969 0.775 C 5.204 1.391 -0.572 C 4.135 1.290 -1.449 C 2.955 0.765 -1.032 I 1.280 0.771 -2.361 N -2.087 -0.779 1.029 C -3.189 -0.104 0.516 C -4.101 0.572 1.356 C -5.229 1.140 0.840 C -5.375 1.175 -0.589 C -4.380 0.663 -1.474 C -3.280 -0.039 -0.926 H -0.268 -3.044 0.598 H -0.214 -1.997 1.812 H 1.093 -1.664 -0.817 H 1.845 -2.487 0.669 H 1.541 -0.266 1.921 H 0.692 0.301 0.490 H 3.772 -0.087 2.129 H 5.943 1.128 1.501 H 6.112 1.952 -0.879 H 4.211 1.612 -2.444 H -3.877 0.609 2.411 H -6.050 1.511 1.541 H -6.272 1.596 -0.956 H -4.511 0.688 -2.556[\XYZ]

[V2000] ChemNLP 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.1559 -0.3998 -3.1334 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2761 -0.5579 -1.8961 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2766 -1.3075 -1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 -1.3206 0.2088 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1514 -2.0710 0.7939 N 0 0 0 0 0 4 0 0 0 0 0 0 1.1923 -1.6395 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 -0.2768 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 0.2696 0.2700 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9513 0.3026 1.0993 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1342 0.9691 0.7751 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2041 1.3911 -0.5719 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1349 1.2905 -1.4488 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9546 0.7652 -1.0317 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2803 0.7710 -2.3607 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 -0.7789 1.0289 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.1887 -0.1037 0.5164 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1013 0.5716 1.3563 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2291 1.1400 0.8398 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3746 1.1746 -0.5891 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3798 0.6634 -1.4744 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2802 -0.0394 -0.9262 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2683 -3.0439 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 -1.9974 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -1.6640 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -2.4866 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -0.2664 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 0.3011 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 -0.0871 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 1.1275 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 1.9517 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 1.6120 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 0.6089 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0498 1.5107 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2719 1.5961 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 0.6882 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.155911 -0.399797 -3.133373 0 VAL=1 M V30 2 C -2.276103 -0.557887 -1.896058 0 VAL=3 M V30 3 O -1.276580 -1.307536 -1.155376 0 M V30 4 C -1.272477 -1.320649 0.208787 0 VAL=3 M V30 5 N -0.151425 -2.071030 0.793864 0 VAL=4 M V30 6 C 1.192350 -1.639455 0.289903 0 M V30 7 C 1.533578 -0.276828 0.823728 0 M V30 8 C 2.825777 0.269577 0.270000 0 VAL=3 M V30 9 C 3.951289 0.302565 1.099273 0 VAL=3 M V30 10 C 5.134152 0.969087 0.775087 0 VAL=3 M V30 11 C 5.204143 1.391103 -0.571934 0 VAL=3 M V30 12 C 4.134881 1.290452 -1.448828 0 VAL=3 M V30 13 C 2.954648 0.765158 -1.031672 0 VAL=3 M V30 14 I 1.280254 0.771008 -2.360746 0 M V30 15 N -2.087280 -0.778854 1.028919 0 VAL=2 M V30 16 C -3.188712 -0.103745 0.516413 0 VAL=3 M V30 17 C -4.101313 0.571613 1.356297 0 VAL=3 M V30 18 C -5.229088 1.139952 0.839831 0 VAL=3 M V30 19 C -5.374645 1.174554 -0.589142 0 VAL=3 M V30 20 C -4.379755 0.663370 -1.474363 0 VAL=3 M V30 21 C -3.280243 -0.039423 -0.926250 0 VAL=3 M V30 22 H -0.268328 -3.043926 0.598148 0 M V30 23 H -0.213891 -1.997396 1.812138 0 M V30 24 H 1.092834 -1.663975 -0.817144 0 M V30 25 H 1.844891 -2.486628 0.668843 0 M V30 26 H 1.541314 -0.266440 1.921266 0 M V30 27 H 0.692116 0.301114 0.490198 0 M V30 28 H 3.772022 -0.087139 2.129404 0 M V30 29 H 5.943449 1.127508 1.500854 0 M V30 30 H 6.112082 1.951676 -0.878883 0 M V30 31 H 4.210734 1.611977 -2.443589 0 M V30 32 H -3.876621 0.608911 2.411061 0 M V30 33 H -6.049774 1.510672 1.541478 0 M V30 34 H -6.271914 1.596117 -0.955817 0 M V30 35 H -4.510823 0.688192 -2.555601 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 11 30 M V30 24 1 12 13 M V30 25 1 12 31 M V30 26 1 13 14 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 16 21 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 19 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 20 21 M V30 37 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

d66519e31c7b33fba691db83a7ea5a2e57592ce3b9d5fe97119f2600b9981073

[H].[H]C1CC([H])C(I)C(C([H])([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.054 -1.196 -3.088 C -2.281 -1.177 -1.852 O -1.345 -1.785 -0.955 C -1.195 -1.440 0.310 N -0.079 -2.118 0.983 C 1.270 -1.677 0.475 C 1.606 -0.209 0.921 C 2.886 0.260 0.255 C 4.164 0.034 0.932 C 5.444 0.190 0.245 C 5.408 0.755 -1.040 C 4.142 1.096 -1.658 C 2.917 0.731 -1.039 I 1.044 1.177 -2.067 N -1.978 -0.700 0.985 C -3.028 0.009 0.220 C -3.810 0.980 0.905 C -4.892 1.490 0.235 C -5.165 1.141 -1.079 C -4.379 0.256 -1.802 C -3.237 -0.323 -1.126 H -0.280 -3.134 0.808 H -0.185 -1.978 1.970 H 1.091 -1.731 -0.641 H 1.972 -2.409 0.793 H 1.741 -0.182 2.060 H 0.810 0.503 0.617 H 4.155 -0.341 1.973 H 6.395 0.003 0.813 H 6.404 0.853 -1.690 H 4.157 1.477 -2.661 H -3.480 1.259 1.951 H -5.547 2.250 0.720 H -6.061 1.537 -1.581 H -4.536 -0.007 -2.827[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -2.0543 -1.1961 -3.0875 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2814 -1.1775 -1.8523 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3451 -1.7854 -0.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -1.4402 0.3099 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0793 -2.1180 0.9832 N 0 0 0 0 0 4 0 0 0 0 0 0 1.2701 -1.6773 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -0.2085 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 0.2596 0.2546 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1644 0.0342 0.9317 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4435 0.1900 0.2452 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4075 0.7553 -1.0399 C 0 0 0 0 0 2 0 0 0 0 0 0 4.1422 1.0956 -1.6582 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9173 0.7308 -1.0393 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0440 1.1773 -2.0669 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -0.7003 0.9850 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.0278 0.0088 0.2195 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8105 0.9798 0.9050 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8922 1.4896 0.2349 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1648 1.1414 -1.0793 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3790 0.2556 -1.8019 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2371 -0.3228 -1.1263 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2805 -3.1338 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 -1.9777 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 -1.7313 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -2.4092 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 -0.1817 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 0.5035 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 -0.3411 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3952 0.0026 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4045 0.8532 -1.6902 H 0 0 0 0 0 15 0 0 0 0 0 0 4.1566 1.4771 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 1.2591 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5473 2.2503 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0608 1.5374 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 -0.0074 -2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.054266 -1.196150 -3.087510 0 VAL=1 M V30 2 C -2.281387 -1.177483 -1.852283 0 VAL=3 M V30 3 O -1.345104 -1.785396 -0.954835 0 M V30 4 C -1.194674 -1.440191 0.309890 0 VAL=3 M V30 5 N -0.079276 -2.117958 0.983158 0 VAL=4 M V30 6 C 1.270055 -1.677267 0.474989 0 M V30 7 C 1.605770 -0.208528 0.921163 0 M V30 8 C 2.886089 0.259559 0.254579 0 VAL=3 M V30 9 C 4.164401 0.034162 0.931672 0 VAL=3 M V30 10 C 5.443515 0.190013 0.245215 0 VAL=3 M V30 11 C 5.407544 0.755291 -1.039873 0 VAL=2 M V30 12 C 4.142159 1.095587 -1.658191 0 VAL=3 M V30 13 C 2.917337 0.730822 -1.039298 0 VAL=3 M V30 14 I 1.044020 1.177263 -2.066873 0 M V30 15 N -1.978136 -0.700310 0.984952 0 VAL=2 M V30 16 C -3.027842 0.008817 0.219545 0 VAL=3 M V30 17 C -3.810463 0.979761 0.904968 0 VAL=3 M V30 18 C -4.892241 1.489612 0.234887 0 VAL=3 M V30 19 C -5.164823 1.141383 -1.079346 0 VAL=3 M V30 20 C -4.379035 0.255593 -1.801859 0 VAL=3 M V30 21 C -3.237117 -0.322821 -1.126254 0 VAL=3 M V30 22 H -0.280495 -3.133835 0.807839 0 M V30 23 H -0.184767 -1.977743 1.970289 0 M V30 24 H 1.091192 -1.731322 -0.641273 0 M V30 25 H 1.971928 -2.409176 0.793404 0 M V30 26 H 1.741003 -0.181720 2.060080 0 M V30 27 H 0.810461 0.503467 0.616822 0 M V30 28 H 4.154523 -0.341056 1.973095 0 M V30 29 H 6.395171 0.002597 0.813436 0 M V30 30 H 6.404482 0.853163 -1.690186 0 VAL=-1 M V30 31 H 4.156614 1.477126 -2.660614 0 M V30 32 H -3.480375 1.259093 1.950976 0 M V30 33 H -5.547253 2.250300 0.719758 0 M V30 34 H -6.060807 1.537416 -1.580523 0 M V30 35 H -4.535733 -0.007373 -2.826767 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 12 13 M V30 24 1 12 31 M V30 25 1 13 14 M V30 26 1 15 16 M V30 27 1 16 17 M V30 28 1 16 21 M V30 29 1 17 18 M V30 30 1 17 32 M V30 31 1 18 19 M V30 32 1 18 33 M V30 33 1 19 20 M V30 34 1 19 34 M V30 35 1 20 21 M V30 36 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

2ae7daaa4e599d5be376c1de3038e521808427cf9bf1a922ba3c6f1244a882ad

[H]C1C([H])C([H])C(C([H])([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.658 -1.157 -2.972 C -2.569 -0.999 -1.808 O -1.512 -1.673 -1.113 C -1.331 -1.505 0.167 N -0.161 -2.307 0.649 C 1.127 -1.675 0.114 C 1.349 -0.289 0.693 C 2.689 0.323 0.286 C 3.740 0.288 1.240 C 4.949 0.892 0.935 C 5.172 1.435 -0.337 C 4.148 1.398 -1.292 C 2.909 0.863 -0.966 I 1.368 0.923 -2.419 N -1.922 -0.779 0.982 C -3.021 -0.072 0.464 C -3.715 0.771 1.289 C -4.785 1.530 0.819 C -5.189 1.382 -0.514 C -4.464 0.563 -1.371 C -3.357 -0.173 -0.893 H -0.272 -3.264 0.310 H -0.158 -2.271 1.682 H 1.066 -1.699 -0.982 H 1.944 -2.321 0.416 H 1.267 -0.367 1.767 H 0.544 0.369 0.361 H 3.540 -0.133 2.220 H 5.774 0.872 1.675 H 6.137 1.894 -0.543 H 4.287 1.837 -2.271 H -3.447 0.784 2.354 H -5.268 2.206 1.543 H -6.063 1.915 -0.905 H -4.751 0.436 -2.398[\XYZ]

[V2000] ChemNLP 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.6584 -1.1568 -2.9723 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5689 -0.9988 -1.8076 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5117 -1.6729 -1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -1.5047 0.1668 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1609 -2.3072 0.6489 N 0 0 0 0 0 4 0 0 0 0 0 0 1.1272 -1.6753 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 -0.2889 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 0.3231 0.2858 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7397 0.2882 1.2403 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9493 0.8923 0.9349 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1715 1.4353 -0.3367 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1483 1.3979 -1.2918 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9093 0.8632 -0.9657 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3681 0.9227 -2.4193 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 -0.7787 0.9825 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.0214 -0.0715 0.4641 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7151 0.7709 1.2894 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7850 1.5298 0.8190 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1890 1.3816 -0.5137 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4636 0.5632 -1.3709 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3569 -0.1734 -0.8935 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2722 -3.2635 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 -2.2709 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -1.6993 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 -2.3208 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 -0.3668 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 0.3693 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 -0.1330 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.8724 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1369 1.8945 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 1.8365 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4471 0.7840 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2678 2.2057 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0627 1.9146 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 0.4365 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.658405 -1.156764 -2.972344 0 VAL=1 M V30 2 C -2.568904 -0.998783 -1.807581 0 VAL=3 M V30 3 O -1.511654 -1.672924 -1.113103 0 M V30 4 C -1.331007 -1.504685 0.166790 0 VAL=3 M V30 5 N -0.160890 -2.307202 0.648920 0 VAL=4 M V30 6 C 1.127151 -1.675291 0.114395 0 M V30 7 C 1.349121 -0.288905 0.693281 0 M V30 8 C 2.689354 0.323085 0.285810 0 VAL=3 M V30 9 C 3.739661 0.288248 1.240347 0 VAL=3 M V30 10 C 4.949282 0.892282 0.934947 0 VAL=3 M V30 11 C 5.171520 1.435311 -0.336689 0 VAL=3 M V30 12 C 4.148322 1.397909 -1.291797 0 VAL=3 M V30 13 C 2.909269 0.863219 -0.965726 0 VAL=3 M V30 14 I 1.368079 0.922665 -2.419279 0 M V30 15 N -1.922263 -0.778679 0.982459 0 VAL=2 M V30 16 C -3.021410 -0.071501 0.464070 0 VAL=3 M V30 17 C -3.715130 0.770891 1.289365 0 VAL=3 M V30 18 C -4.784988 1.529761 0.818974 0 VAL=3 M V30 19 C -5.189036 1.381646 -0.513722 0 VAL=3 M V30 20 C -4.463554 0.563249 -1.370871 0 VAL=3 M V30 21 C -3.356932 -0.173368 -0.893479 0 VAL=3 M V30 22 H -0.272154 -3.263504 0.309873 0 M V30 23 H -0.157817 -2.270918 1.682329 0 M V30 24 H 1.065798 -1.699305 -0.982176 0 M V30 25 H 1.944171 -2.320817 0.416220 0 M V30 26 H 1.267452 -0.366819 1.766968 0 M V30 27 H 0.543581 0.369251 0.360855 0 M V30 28 H 3.540180 -0.133018 2.219986 0 M V30 29 H 5.774090 0.872397 1.674547 0 M V30 30 H 6.136944 1.894473 -0.542955 0 M V30 31 H 4.287161 1.836508 -2.270540 0 M V30 32 H -3.447073 0.783979 2.353567 0 M V30 33 H -5.267817 2.205750 1.543037 0 M V30 34 H -6.062741 1.914598 -0.904653 0 M V30 35 H -4.750853 0.436491 -2.397595 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 11 30 M V30 24 1 12 13 M V30 25 1 12 31 M V30 26 1 13 14 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 16 21 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 19 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 20 21 M V30 37 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

ad3e4864346e332171cc2f0863a71c5641e9a3d2076165fbf59790ff9339476e

[H]C1C([H])C([H])C(C([H])([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.378 -1.746 -2.747 C -2.347 -1.298 -1.652 O -1.345 -1.781 -0.751 C -1.267 -1.290 0.472 N -0.146 -1.882 1.212 C 1.092 -1.027 1.122 C 1.671 -1.054 -0.290 C 2.890 -0.158 -0.347 C 4.159 -0.732 -0.333 C 5.295 0.061 -0.395 C 5.166 1.440 -0.468 C 3.906 2.020 -0.475 C 2.764 1.230 -0.412 I 0.864 2.171 -0.412 N -1.967 -0.413 1.043 C -3.002 0.139 0.278 C -3.824 1.113 0.840 C -4.841 1.663 0.078 C -5.047 1.251 -1.238 C -4.234 0.285 -1.803 C -3.201 -0.282 -1.049 H 0.045 -2.802 0.814 H -0.423 -1.966 2.189 H 1.800 -1.418 1.856 H 0.792 -0.008 1.391 H 0.917 -0.687 -0.992 H 1.933 -2.080 -0.562 H 4.253 -1.812 -0.282 H 6.275 -0.400 -0.388 H 6.046 2.069 -0.521 H 3.807 3.097 -0.531 H -3.655 1.426 1.863 H -5.484 2.421 0.510 H -5.847 1.690 -1.821 H -4.379 -0.047 -2.825[\XYZ]

[V2000] ChemNLP 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.3783 -1.7455 -2.7474 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3470 -1.2977 -1.6523 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3447 -1.7813 -0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 -1.2899 0.4718 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1461 -1.8823 1.2122 N 0 0 0 0 0 4 0 0 0 0 0 0 1.0922 -1.0266 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -1.0538 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 -0.1584 -0.3469 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1586 -0.7322 -0.3332 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2946 0.0607 -0.3948 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1658 1.4398 -0.4681 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9057 2.0199 -0.4752 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7644 1.2296 -0.4120 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8635 2.1708 -0.4116 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -0.4130 1.0429 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.0021 0.1393 0.2784 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8236 1.1130 0.8402 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8415 1.6626 0.0778 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0466 1.2510 -1.2384 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2338 0.2848 -1.8034 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2010 -0.2825 -1.0491 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0452 -2.8022 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -1.9659 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -1.4185 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -0.0083 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 -0.6873 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 -2.0797 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 -1.8117 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2752 -0.3997 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 2.0695 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8069 3.0966 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6554 1.4264 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4845 2.4206 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8470 1.6904 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 -0.0474 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.378300 -1.745520 -2.747410 0 VAL=1 M V30 2 C -2.347044 -1.297726 -1.652308 0 VAL=3 M V30 3 O -1.344667 -1.781349 -0.751008 0 M V30 4 C -1.267244 -1.289894 0.471821 0 VAL=3 M V30 5 N -0.146067 -1.882295 1.212234 0 VAL=4 M V30 6 C 1.092192 -1.026565 1.122171 0 M V30 7 C 1.670795 -1.053844 -0.289802 0 M V30 8 C 2.889815 -0.158359 -0.346868 0 VAL=3 M V30 9 C 4.158626 -0.732227 -0.333240 0 VAL=3 M V30 10 C 5.294634 0.060660 -0.394826 0 VAL=3 M V30 11 C 5.165753 1.439791 -0.468133 0 VAL=3 M V30 12 C 3.905709 2.019887 -0.475205 0 VAL=3 M V30 13 C 2.764375 1.229564 -0.412049 0 VAL=3 M V30 14 I 0.863549 2.170833 -0.411625 0 M V30 15 N -1.967026 -0.412980 1.042894 0 VAL=2 M V30 16 C -3.002083 0.139334 0.278377 0 VAL=3 M V30 17 C -3.823575 1.112984 0.840245 0 VAL=3 M V30 18 C -4.841495 1.662629 0.077802 0 VAL=3 M V30 19 C -5.046566 1.250964 -1.238394 0 VAL=3 M V30 20 C -4.233814 0.284825 -1.803382 0 VAL=3 M V30 21 C -3.201031 -0.282487 -1.049052 0 VAL=3 M V30 22 H 0.045188 -2.802190 0.813908 0 M V30 23 H -0.423328 -1.965865 2.189333 0 M V30 24 H 1.799631 -1.418482 1.855981 0 M V30 25 H 0.791746 -0.008305 1.391235 0 M V30 26 H 0.916964 -0.687342 -0.992002 0 M V30 27 H 1.933242 -2.079685 -0.561967 0 M V30 28 H 4.253115 -1.811694 -0.281880 0 M V30 29 H 6.275193 -0.399691 -0.387994 0 M V30 30 H 6.045793 2.069488 -0.520592 0 M V30 31 H 3.806918 3.096575 -0.531320 0 M V30 32 H -3.655419 1.426387 1.863145 0 M V30 33 H -5.484471 2.420583 0.509777 0 M V30 34 H -5.847046 1.690446 -1.821343 0 M V30 35 H -4.378680 -0.047365 -2.825238 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 11 30 M V30 24 1 12 13 M V30 25 1 12 31 M V30 26 1 13 14 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 16 21 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 19 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 20 21 M V30 37 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

8ce922b35ecfcab2d4d5a5483424dcdbfc005711ae5294a97d59268dd3b77c81

[H]C1C([H])C([H])C(C([H])([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.423 -1.869 -2.790 C -2.414 -1.464 -1.645 O -1.623 -2.107 -0.535 C -1.213 -1.302 0.435 N -0.038 -1.904 1.022 C 1.320 -1.363 0.757 C 1.692 -1.159 -0.707 C 2.839 -0.097 -0.533 C 4.012 -0.677 -0.271 C 5.150 0.107 0.018 C 5.044 1.494 0.012 C 3.785 2.066 -0.172 C 2.670 1.208 -0.338 I 0.826 2.230 -0.466 N -1.727 -0.270 0.890 C -2.876 0.169 0.159 C -3.352 1.321 0.722 C -4.422 2.027 0.082 C -5.035 1.214 -0.913 C -4.455 0.145 -1.531 C -3.302 -0.457 -1.006 H -0.088 -2.851 0.753 H -0.103 -1.725 2.004 H 2.064 -2.036 1.101 H 1.472 -0.523 1.457 H 0.912 -0.871 -1.348 H 2.156 -2.055 -1.209 H 4.208 -1.742 -0.340 H 6.096 -0.337 0.427 H 5.992 2.026 0.135 H 3.836 3.151 -0.119 H -2.763 1.759 1.515 H -5.003 2.812 0.426 H -5.870 1.651 -1.561 H -4.902 -0.351 -2.464[\XYZ]

[V2000] ChemNLP 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.4235 -1.8687 -2.7902 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4143 -1.4641 -1.6452 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6234 -2.1066 -0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -1.3019 0.4350 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0381 -1.9038 1.0224 N 0 0 0 0 0 4 0 0 0 0 0 0 1.3201 -1.3628 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -1.1586 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -0.0966 -0.5326 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0122 -0.6770 -0.2710 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1499 0.1071 0.0176 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0438 1.4943 0.0121 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7847 2.0660 -0.1724 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6700 1.2084 -0.3377 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8257 2.2305 -0.4665 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -0.2702 0.8904 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.8755 0.1693 0.1589 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3524 1.3206 0.7215 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4218 2.0271 0.0823 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0345 1.2143 -0.9133 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4549 0.1446 -1.5310 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3020 -0.4571 -1.0062 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0882 -2.8511 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 -1.7250 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 -2.0358 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -0.5230 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -0.8711 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -2.0549 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 -1.7422 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -0.3367 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 2.0260 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 3.1507 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 1.7592 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0035 2.8117 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 1.6512 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9021 -0.3509 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.423495 -1.868657 -2.790180 0 VAL=1 M V30 2 C -2.414300 -1.464114 -1.645210 0 VAL=3 M V30 3 O -1.623390 -2.106614 -0.534731 0 M V30 4 C -1.213021 -1.301946 0.434989 0 VAL=3 M V30 5 N -0.038142 -1.903762 1.022450 0 VAL=4 M V30 6 C 1.320115 -1.362791 0.757252 0 M V30 7 C 1.692004 -1.158573 -0.707224 0 M V30 8 C 2.838941 -0.096588 -0.532593 0 VAL=3 M V30 9 C 4.012221 -0.676951 -0.271003 0 VAL=3 M V30 10 C 5.149850 0.107118 0.017625 0 VAL=3 M V30 11 C 5.043797 1.494264 0.012092 0 VAL=3 M V30 12 C 3.784684 2.066019 -0.172394 0 VAL=3 M V30 13 C 2.670046 1.208358 -0.337665 0 VAL=3 M V30 14 I 0.825660 2.230476 -0.466470 0 M V30 15 N -1.726760 -0.270213 0.890436 0 VAL=2 M V30 16 C -2.875536 0.169259 0.158933 0 VAL=3 M V30 17 C -3.352428 1.320604 0.721523 0 VAL=3 M V30 18 C -4.421811 2.027092 0.082346 0 VAL=3 M V30 19 C -5.034541 1.214253 -0.913277 0 VAL=3 M V30 20 C -4.454855 0.144572 -1.530997 0 VAL=3 M V30 21 C -3.302019 -0.457145 -1.006202 0 VAL=3 M V30 22 H -0.088208 -2.851063 0.753060 0 M V30 23 H -0.103321 -1.725022 2.004066 0 M V30 24 H 2.063770 -2.035754 1.100829 0 M V30 25 H 1.471662 -0.522986 1.456509 0 M V30 26 H 0.912067 -0.871141 -1.348389 0 M V30 27 H 2.156287 -2.054892 -1.208618 0 M V30 28 H 4.207913 -1.742206 -0.340234 0 M V30 29 H 6.095777 -0.336746 0.427327 0 M V30 30 H 5.992344 2.026007 0.135354 0 M V30 31 H 3.835668 3.150694 -0.118671 0 M V30 32 H -2.762930 1.759248 1.514971 0 M V30 33 H -5.003452 2.811743 0.426152 0 M V30 34 H -5.870023 1.651227 -1.560720 0 M V30 35 H -4.902142 -0.350929 -2.463815 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 11 30 M V30 24 1 12 13 M V30 25 1 12 31 M V30 26 1 13 14 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 16 21 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 19 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 20 21 M V30 37 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

7ce58004ad2b6aa1a213c84a14636c0bead6dca753c9382959ea04f40e0c1c8b

[H]C1C([H])C([H])C(C([H])([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.848 -2.105 -2.603 C -2.558 -1.428 -1.660 O -1.624 -1.973 -0.782 C -1.424 -1.468 0.450 N -0.165 -1.985 0.935 C 0.879 -0.942 0.945 C 1.827 -1.080 -0.315 C 3.066 -0.136 -0.171 C 4.413 -0.502 -0.425 C 5.508 0.318 -0.365 C 5.313 1.695 -0.078 C 3.973 2.145 -0.058 C 2.838 1.218 -0.147 I 0.918 2.148 -0.504 N -2.077 -0.554 1.047 C -3.041 0.168 0.277 C -3.689 1.262 0.803 C -4.663 1.894 0.112 C -4.998 1.418 -1.101 C -4.424 0.303 -1.683 C -3.316 -0.350 -1.036 H 0.047 -2.742 0.221 H -0.191 -2.519 1.802 H 1.391 -0.846 1.885 H 0.279 -0.033 0.948 H 1.304 -0.737 -1.244 H 2.009 -2.156 -0.505 H 4.627 -1.545 -0.517 H 6.497 -0.098 -0.823 H 6.094 2.329 0.042 H 3.878 3.233 0.059 H -3.351 1.522 1.809 H -5.355 2.645 0.510 H -5.915 1.668 -1.624 H -4.616 0.042 -2.714[\XYZ]

[V2000] ChemNLP 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.8477 -2.1050 -2.6032 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5577 -1.4285 -1.6600 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6240 -1.9732 -0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -1.4681 0.4502 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1645 -1.9846 0.9346 N 0 0 0 0 0 4 0 0 0 0 0 0 0.8786 -0.9421 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -1.0801 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -0.1360 -0.1714 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4128 -0.5017 -0.4254 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5078 0.3176 -0.3649 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3127 1.6955 -0.0776 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9729 2.1449 -0.0577 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8376 1.2185 -0.1467 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9176 2.1477 -0.5045 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -0.5543 1.0470 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.0414 0.1676 0.2769 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6885 1.2624 0.8030 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6626 1.8944 0.1116 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9977 1.4178 -1.1008 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4236 0.3025 -1.6830 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3160 -0.3498 -1.0358 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0466 -2.7423 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 -2.5193 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -0.8459 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.0326 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -0.7369 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -2.1563 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 -1.5451 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 -0.0976 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0943 2.3287 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 3.2331 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 1.5219 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3545 2.6448 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9147 1.6681 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 0.0423 -2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.847728 -2.105027 -2.603156 0 VAL=1 M V30 2 C -2.557713 -1.428474 -1.660005 0 VAL=3 M V30 3 O -1.623979 -1.973222 -0.782386 0 M V30 4 C -1.424162 -1.468146 0.450230 0 VAL=3 M V30 5 N -0.164521 -1.984641 0.934584 0 VAL=4 M V30 6 C 0.878593 -0.942105 0.944797 0 M V30 7 C 1.826730 -1.080050 -0.315016 0 M V30 8 C 3.065531 -0.136043 -0.171432 0 VAL=3 M V30 9 C 4.412801 -0.501709 -0.425402 0 VAL=3 M V30 10 C 5.507831 0.317601 -0.364918 0 VAL=3 M V30 11 C 5.312740 1.695467 -0.077563 0 VAL=3 M V30 12 C 3.972861 2.144924 -0.057687 0 VAL=3 M V30 13 C 2.837562 1.218461 -0.146671 0 VAL=3 M V30 14 I 0.917574 2.147729 -0.504461 0 M V30 15 N -2.076773 -0.554284 1.046987 0 VAL=2 M V30 16 C -3.041411 0.167579 0.276889 0 VAL=3 M V30 17 C -3.688538 1.262374 0.803017 0 VAL=3 M V30 18 C -4.662592 1.894437 0.111558 0 VAL=3 M V30 19 C -4.997700 1.417823 -1.100847 0 VAL=3 M V30 20 C -4.423563 0.302538 -1.682963 0 VAL=3 M V30 21 C -3.315986 -0.349807 -1.035788 0 VAL=3 M V30 22 H 0.046591 -2.742292 0.220965 0 M V30 23 H -0.191122 -2.519290 1.802413 0 M V30 24 H 1.391380 -0.845936 1.884822 0 M V30 25 H 0.279217 -0.032606 0.948332 0 M V30 26 H 1.304339 -0.736895 -1.244103 0 M V30 27 H 2.009107 -2.156271 -0.505406 0 M V30 28 H 4.627083 -1.545128 -0.516857 0 M V30 29 H 6.497341 -0.097631 -0.823153 0 M V30 30 H 6.094267 2.328700 0.042325 0 M V30 31 H 3.878211 3.233112 0.058518 0 M V30 32 H -3.350893 1.521888 1.809445 0 M V30 33 H -5.354502 2.644775 0.509823 0 M V30 34 H -5.914664 1.668130 -1.623611 0 M V30 35 H -4.616229 0.042320 -2.714402 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 11 30 M V30 24 1 12 13 M V30 25 1 12 31 M V30 26 1 13 14 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 16 21 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 19 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 20 21 M V30 37 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

3ee45ed0f46959a0695d399b380ccd38f3c47490dc850b3d9c65538b3d571b76

[H]C1C([H])C([H])C(C([H])([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.416 -1.679 -2.692 C -2.309 -1.117 -1.680 O -1.131 -1.282 -0.785 C -1.075 -0.617 0.371 N -0.109 -1.452 1.185 C 1.340 -1.076 1.341 C 2.025 -1.388 -0.020 C 3.081 -0.347 -0.188 C 4.273 -0.623 -0.920 C 5.329 0.263 -0.946 C 5.072 1.583 -0.599 C 3.831 2.075 -0.073 C 2.776 1.060 0.042 I 0.821 1.916 -0.346 N -1.771 0.272 0.879 C -3.009 0.437 0.179 C -4.064 1.294 0.669 C -5.211 1.520 -0.057 C -5.337 1.066 -1.405 C -4.353 0.067 -1.776 C -3.230 -0.171 -1.023 H -0.096 -2.312 0.671 H -0.498 -1.681 2.066 H 1.677 -1.506 2.277 H 1.348 0.016 1.454 H 1.307 -1.202 -0.812 H 2.311 -2.417 -0.166 H 4.697 -1.647 -1.231 H 6.212 -0.169 -1.532 H 6.044 2.103 -0.488 H 3.523 3.055 0.109 H -4.046 1.733 1.716 H -5.843 2.313 0.341 H -6.273 1.304 -1.938 H -4.466 -0.422 -2.759[\XYZ]

[V2000] ChemNLP 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.4158 -1.6793 -2.6917 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3088 -1.1174 -1.6796 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1308 -1.2823 -0.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -0.6167 0.3712 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1094 -1.4521 1.1854 N 0 0 0 0 0 4 0 0 0 0 0 0 1.3398 -1.0765 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 -1.3885 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 -0.3474 -0.1883 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2728 -0.6235 -0.9198 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3289 0.2631 -0.9461 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0716 1.5830 -0.5995 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8305 2.0748 -0.0731 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7764 1.0601 0.0418 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8211 1.9161 -0.3464 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 0.2720 0.8790 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.0095 0.4370 0.1791 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0643 1.2936 0.6686 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2111 1.5203 -0.0568 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3371 1.0660 -1.4054 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3526 0.0669 -1.7757 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2303 -0.1714 -1.0230 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0964 -2.3117 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 -1.6813 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -1.5057 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 0.0160 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -1.2025 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 -2.4166 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6972 -1.6468 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2123 -0.1686 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 2.1031 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 3.0545 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0458 1.7326 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8432 2.3126 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2733 1.3039 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 -0.4215 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.415770 -1.679293 -2.691733 0 VAL=1 M V30 2 C -2.308779 -1.117443 -1.679641 0 VAL=3 M V30 3 O -1.130823 -1.282253 -0.784659 0 M V30 4 C -1.075420 -0.616681 0.371217 0 VAL=3 M V30 5 N -0.109442 -1.452063 1.185393 0 VAL=4 M V30 6 C 1.339782 -1.076482 1.340621 0 M V30 7 C 2.024657 -1.388476 -0.019581 0 M V30 8 C 3.080843 -0.347352 -0.188278 0 VAL=3 M V30 9 C 4.272817 -0.623469 -0.919850 0 VAL=3 M V30 10 C 5.328904 0.263091 -0.946083 0 VAL=3 M V30 11 C 5.071619 1.583021 -0.599478 0 VAL=3 M V30 12 C 3.830514 2.074796 -0.073103 0 VAL=3 M V30 13 C 2.776354 1.060126 0.041773 0 VAL=3 M V30 14 I 0.821111 1.916144 -0.346382 0 M V30 15 N -1.771040 0.272030 0.879032 0 VAL=2 M V30 16 C -3.009470 0.437021 0.179102 0 VAL=3 M V30 17 C -4.064301 1.293552 0.668571 0 VAL=3 M V30 18 C -5.211087 1.520252 -0.056818 0 VAL=3 M V30 19 C -5.337062 1.065959 -1.405427 0 VAL=3 M V30 20 C -4.352557 0.066864 -1.775718 0 VAL=3 M V30 21 C -3.230345 -0.171438 -1.023017 0 VAL=3 M V30 22 H -0.096408 -2.311693 0.670692 0 M V30 23 H -0.498127 -1.681300 2.065532 0 M V30 24 H 1.676987 -1.505719 2.276523 0 M V30 25 H 1.348331 0.016044 1.453701 0 M V30 26 H 1.306944 -1.202495 -0.811589 0 M V30 27 H 2.310791 -2.416593 -0.166469 0 M V30 28 H 4.697151 -1.646798 -1.230579 0 M V30 29 H 6.212276 -0.168585 -1.532006 0 M V30 30 H 6.044299 2.103103 -0.488261 0 M V30 31 H 3.523057 3.054519 0.109428 0 M V30 32 H -4.045832 1.732578 1.715826 0 M V30 33 H -5.843215 2.312600 0.341410 0 M V30 34 H -6.273254 1.303910 -1.938073 0 M V30 35 H -4.465665 -0.421518 -2.759326 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 11 30 M V30 24 1 12 13 M V30 25 1 12 31 M V30 26 1 13 14 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 16 21 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 19 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 20 21 M V30 37 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

8f4615ff55837073e26a4be11dc2039acd6441558caea2f36b4cad30ff04873b

[H]C1C([H])C([H])C(C([H])([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.501 -1.587 -2.841 C -2.432 -1.208 -1.729 O -1.308 -1.703 -0.887 C -1.207 -1.295 0.376 N -0.101 -1.952 1.122 C 1.171 -1.144 1.126 C 1.837 -1.167 -0.239 C 2.965 -0.158 -0.226 C 4.277 -0.590 -0.125 C 5.349 0.328 -0.123 C 5.041 1.664 -0.181 C 3.740 2.114 -0.249 C 2.692 1.212 -0.255 I 0.758 1.999 -0.562 N -1.762 -0.338 1.000 C -2.798 0.303 0.288 C -3.483 1.355 0.903 C -4.625 1.821 0.270 C -5.042 1.325 -0.993 C -4.265 0.384 -1.626 C -3.174 -0.156 -1.005 H 0.094 -2.851 0.613 H -0.421 -2.126 2.084 H 1.798 -1.504 1.934 H 0.769 -0.121 1.380 H 1.105 -0.884 -0.993 H 2.180 -2.194 -0.440 H 4.393 -1.653 -0.133 H 6.347 -0.053 0.017 H 5.857 2.345 -0.149 H 3.546 3.186 -0.220 H -3.079 1.794 1.843 H -5.157 2.607 0.771 H -5.984 1.681 -1.414 H -4.524 0.036 -2.654[\XYZ]

[V2000] ChemNLP 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.5014 -1.5868 -2.8407 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4325 -1.2080 -1.7288 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3082 -1.7029 -0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 -1.2947 0.3757 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1008 -1.9522 1.1219 N 0 0 0 0 0 4 0 0 0 0 0 0 1.1711 -1.1436 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 -1.1669 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 -0.1577 -0.2257 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2773 -0.5898 -0.1253 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3488 0.3279 -0.1231 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0405 1.6644 -0.1808 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7397 2.1139 -0.2490 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6915 1.2123 -0.2551 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7582 1.9988 -0.5619 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 -0.3383 1.0003 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.7977 0.3027 0.2878 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4834 1.3553 0.9029 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6254 1.8212 0.2700 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0421 1.3253 -0.9928 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2648 0.3839 -1.6257 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1739 -0.1557 -1.0046 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0939 -2.8508 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -2.1263 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 -1.5039 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -0.1209 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -0.8842 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -2.1943 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3929 -1.6535 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3473 -0.0526 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 2.3449 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 3.1860 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 1.7942 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1569 2.6070 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9843 1.6808 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5244 0.0364 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.501359 -1.586822 -2.840717 0 VAL=1 M V30 2 C -2.432489 -1.208009 -1.728819 0 VAL=3 M V30 3 O -1.308158 -1.702896 -0.886531 0 M V30 4 C -1.206912 -1.294657 0.375724 0 VAL=3 M V30 5 N -0.100785 -1.952246 1.121881 0 VAL=4 M V30 6 C 1.171116 -1.143580 1.125947 0 M V30 7 C 1.837053 -1.166939 -0.239216 0 M V30 8 C 2.965219 -0.157718 -0.225713 0 VAL=3 M V30 9 C 4.277332 -0.589780 -0.125330 0 VAL=3 M V30 10 C 5.348847 0.327901 -0.123105 0 VAL=3 M V30 11 C 5.040516 1.664424 -0.180787 0 VAL=3 M V30 12 C 3.739699 2.113898 -0.249022 0 VAL=3 M V30 13 C 2.691547 1.212295 -0.255076 0 VAL=3 M V30 14 I 0.758244 1.998789 -0.561896 0 M V30 15 N -1.762267 -0.338292 1.000318 0 VAL=2 M V30 16 C -2.797707 0.302665 0.287767 0 VAL=3 M V30 17 C -3.483405 1.355307 0.902948 0 VAL=3 M V30 18 C -4.625387 1.821187 0.269962 0 VAL=3 M V30 19 C -5.042072 1.325324 -0.992759 0 VAL=3 M V30 20 C -4.264824 0.383855 -1.625697 0 VAL=3 M V30 21 C -3.173949 -0.155702 -1.004623 0 VAL=3 M V30 22 H 0.093886 -2.850780 0.613048 0 M V30 23 H -0.421257 -2.126287 2.084052 0 M V30 24 H 1.797588 -1.503900 1.933545 0 M V30 25 H 0.769169 -0.120877 1.379897 0 M V30 26 H 1.105425 -0.884221 -0.993345 0 M V30 27 H 2.179749 -2.194333 -0.439907 0 M V30 28 H 4.392865 -1.653480 -0.132846 0 M V30 29 H 6.347340 -0.052615 0.016748 0 M V30 30 H 5.856574 2.344889 -0.148807 0 M V30 31 H 3.546135 3.186007 -0.220252 0 M V30 32 H -3.079244 1.794196 1.842682 0 M V30 33 H -5.156909 2.606965 0.770971 0 M V30 34 H -5.984286 1.680777 -1.413938 0 M V30 35 H -4.524397 0.036376 -2.653716 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 11 30 M V30 24 1 12 13 M V30 25 1 12 31 M V30 26 1 13 14 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 16 21 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 19 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 20 21 M V30 37 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

a389f41ce53efe047cf6b1b21dde00b61a70d60211fb9fcf15e20c9b094f32ee

[H].[H]C1C([H])C([H])C(C([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.217 -2.032 -2.646 C -2.294 -1.477 -1.613 O -1.335 -1.835 -0.598 C -1.331 -1.053 0.439 N -0.238 -1.472 1.372 C 1.086 -0.849 1.059 C 1.432 -0.926 -0.445 C 2.816 -0.235 -0.657 C 4.028 -0.972 -0.811 C 5.215 -0.374 -0.955 C 5.298 1.037 -1.009 C 4.128 1.777 -0.758 C 2.852 1.188 -0.575 I 1.031 2.398 -0.018 N -1.969 -0.023 0.871 C -3.160 0.210 0.085 C -4.076 1.181 0.477 C -5.190 1.373 -0.380 C -5.447 0.624 -1.576 C -4.499 -0.332 -2.001 C -3.397 -0.565 -1.133 H -0.043 -2.572 1.309 H -0.490 -1.060 2.383 H 1.760 -1.558 1.645 H 1.087 0.198 1.384 H 0.649 -0.254 -0.949 H 1.403 -1.995 -0.999 H 3.966 -2.095 -0.652 H 6.124 -1.032 -1.070 H 6.254 1.486 -1.304 H 4.178 2.841 -0.675 H -3.802 1.925 1.345 H -5.986 2.068 -0.086 H -6.356 0.812 -2.210 H -4.722 -0.804 -3.023[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -2.2167 -2.0320 -2.6462 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2940 -1.4770 -1.6134 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3346 -1.8353 -0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 -1.0525 0.4392 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2385 -1.4720 1.3724 N 0 0 0 0 0 4 0 0 0 0 0 0 1.0862 -0.8488 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -0.9264 -0.4454 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8156 -0.2346 -0.6565 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0280 -0.9717 -0.8114 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2145 -0.3740 -0.9548 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2978 1.0367 -1.0091 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1280 1.7769 -0.7576 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8523 1.1876 -0.5752 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0312 2.3981 -0.0183 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -0.0232 0.8705 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.1601 0.2101 0.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0756 1.1806 0.4772 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1898 1.3730 -0.3798 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4466 0.6239 -1.5758 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4992 -0.3316 -2.0005 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3969 -0.5654 -1.1328 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0430 -2.5725 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -1.0596 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -1.5576 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 0.1984 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -0.2542 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -1.9946 -0.9991 H 0 0 0 0 0 15 0 0 0 0 0 0 3.9663 -2.0950 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1236 -1.0318 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 1.4857 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 2.8406 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.9253 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9860 2.0676 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3563 0.8122 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 -0.8042 -3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.216695 -2.031984 -2.646231 0 VAL=1 M V30 2 C -2.293979 -1.476970 -1.613442 0 VAL=3 M V30 3 O -1.334576 -1.835340 -0.597586 0 M V30 4 C -1.330521 -1.052508 0.439183 0 VAL=3 M V30 5 N -0.238487 -1.472010 1.372446 0 VAL=4 M V30 6 C 1.086211 -0.848768 1.059270 0 M V30 7 C 1.432127 -0.926408 -0.445375 0 VAL=3 M V30 8 C 2.815587 -0.234645 -0.656539 0 VAL=3 M V30 9 C 4.028013 -0.971747 -0.811366 0 VAL=3 M V30 10 C 5.214536 -0.373979 -0.954782 0 VAL=3 M V30 11 C 5.297824 1.036729 -1.009130 0 VAL=3 M V30 12 C 4.127976 1.776928 -0.757602 0 VAL=3 M V30 13 C 2.852325 1.187564 -0.575197 0 VAL=3 M V30 14 I 1.031164 2.398070 -0.018257 0 M V30 15 N -1.969059 -0.023170 0.870505 0 VAL=2 M V30 16 C -3.160056 0.210099 0.084997 0 VAL=3 M V30 17 C -4.075580 1.180598 0.477157 0 VAL=3 M V30 18 C -5.189774 1.373026 -0.379768 0 VAL=3 M V30 19 C -5.446570 0.623897 -1.575781 0 VAL=3 M V30 20 C -4.499232 -0.331609 -2.000539 0 VAL=3 M V30 21 C -3.396908 -0.565429 -1.132819 0 VAL=3 M V30 22 H -0.042983 -2.572464 1.309213 0 M V30 23 H -0.489848 -1.059592 2.382562 0 M V30 24 H 1.760328 -1.557621 1.645480 0 M V30 25 H 1.086944 0.198415 1.383527 0 M V30 26 H 0.649412 -0.254206 -0.948889 0 M V30 27 H 1.403151 -1.994609 -0.999147 0 VAL=-1 M V30 28 H 3.966330 -2.094957 -0.652163 0 M V30 29 H 6.123600 -1.031788 -1.070156 0 M V30 30 H 6.253626 1.485700 -1.303701 0 M V30 31 H 4.178369 2.840568 -0.675175 0 M V30 32 H -3.801744 1.925323 1.345317 0 M V30 33 H -5.986013 2.067635 -0.086207 0 M V30 34 H -6.356262 0.812206 -2.209690 0 M V30 35 H -4.721751 -0.804218 -3.023210 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 8 9 M V30 16 1 8 13 M V30 17 1 9 10 M V30 18 1 9 28 M V30 19 1 10 11 M V30 20 1 10 29 M V30 21 1 11 12 M V30 22 1 11 30 M V30 23 1 12 13 M V30 24 1 12 31 M V30 25 1 13 14 M V30 26 1 15 16 M V30 27 1 16 17 M V30 28 1 16 21 M V30 29 1 17 18 M V30 30 1 17 32 M V30 31 1 18 19 M V30 32 1 18 33 M V30 33 1 19 20 M V30 34 1 19 34 M V30 35 1 20 21 M V30 36 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

74ff5ffc6c9c23ea8901378d7d87344c6c94b9bc6f37aaf4d9252a45e009368e

[H]C1C([H])C([H])C(C([H])([H])C([H])([H])N([H])([H])C2NC3C([H])C([H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 35 H14 C16 I1 N2 O2 O -2.243 -2.066 -2.632 C -2.399 -1.534 -1.561 O -1.455 -1.909 -0.506 C -1.316 -1.107 0.554 N -0.240 -1.529 1.503 C 1.100 -0.816 1.101 C 1.567 -1.034 -0.397 C 2.878 -0.278 -0.716 C 4.124 -0.898 -0.989 C 5.264 -0.136 -1.193 C 5.165 1.245 -1.041 C 3.911 1.833 -0.658 C 2.823 1.104 -0.481 I 1.040 2.349 -0.014 N -2.111 -0.213 0.970 C -3.206 0.138 0.108 C -4.154 1.140 0.413 C -5.114 1.546 -0.490 C -5.260 0.921 -1.750 C -4.307 -0.117 -2.057 C -3.383 -0.560 -1.137 H -0.107 -2.617 1.507 H -0.512 -1.141 2.483 H 1.793 -1.287 1.790 H 0.870 0.206 1.340 H 0.743 -0.555 -0.924 H 1.576 -2.093 -0.735 H 4.235 -1.959 -1.134 H 6.215 -0.695 -1.568 H 6.071 1.871 -1.317 H 3.920 2.924 -0.356 H -4.141 1.766 1.372 H -5.719 2.311 -0.084 H -6.082 1.124 -2.394 H -4.433 -0.562 -3.043[\XYZ]

[V2000] ChemNLP 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.2433 -2.0664 -2.6324 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3994 -1.5345 -1.5613 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4547 -1.9085 -0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 -1.1070 0.5537 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2400 -1.5293 1.5030 N 0 0 0 0 0 4 0 0 0 0 0 0 1.0996 -0.8156 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 -1.0345 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -0.2781 -0.7156 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1241 -0.8983 -0.9890 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2636 -0.1363 -1.1930 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1654 1.2446 -1.0409 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9110 1.8334 -0.6577 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8234 1.1043 -0.4807 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0405 2.3489 -0.0138 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -0.2131 0.9699 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.2063 0.1375 0.1077 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1541 1.1398 0.4129 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1137 1.5461 -0.4898 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2601 0.9213 -1.7502 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3072 -0.1168 -2.0569 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3832 -0.5604 -1.1368 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1068 -2.6169 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 -1.1411 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 -1.2869 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 0.2059 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 -0.5552 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -2.0934 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -1.9586 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 -0.6946 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 1.8712 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 2.9237 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 1.7664 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7191 2.3110 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0822 1.1241 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4328 -0.5622 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.243260 -2.066379 -2.632417 0 VAL=1 M V30 2 C -2.399422 -1.534458 -1.561335 0 VAL=3 M V30 3 O -1.454672 -1.908510 -0.506492 0 M V30 4 C -1.315635 -1.106953 0.553651 0 VAL=3 M V30 5 N -0.240022 -1.529329 1.502983 0 VAL=4 M V30 6 C 1.099595 -0.815630 1.101092 0 M V30 7 C 1.567304 -1.034454 -0.396816 0 M V30 8 C 2.877827 -0.278075 -0.715598 0 VAL=3 M V30 9 C 4.124052 -0.898328 -0.989002 0 VAL=3 M V30 10 C 5.263612 -0.136308 -1.193040 0 VAL=3 M V30 11 C 5.165376 1.244645 -1.040902 0 VAL=3 M V30 12 C 3.911036 1.833379 -0.657737 0 VAL=3 M V30 13 C 2.823350 1.104308 -0.480749 0 VAL=3 M V30 14 I 1.040489 2.348941 -0.013757 0 M V30 15 N -2.111422 -0.213106 0.969910 0 VAL=2 M V30 16 C -3.206268 0.137535 0.107676 0 VAL=3 M V30 17 C -4.154103 1.139821 0.412866 0 VAL=3 M V30 18 C -5.113670 1.546072 -0.489764 0 VAL=3 M V30 19 C -5.260114 0.921274 -1.750239 0 VAL=3 M V30 20 C -4.307224 -0.116768 -2.056948 0 VAL=3 M V30 21 C -3.383158 -0.560429 -1.136786 0 VAL=3 M V30 22 H -0.106847 -2.616873 1.507431 0 M V30 23 H -0.512109 -1.141059 2.482674 0 M V30 24 H 1.793379 -1.286874 1.789854 0 M V30 25 H 0.869828 0.205938 1.339661 0 M V30 26 H 0.742877 -0.555166 -0.924316 0 M V30 27 H 1.576352 -2.093442 -0.734751 0 M V30 28 H 4.234603 -1.958572 -1.133951 0 M V30 29 H 6.214559 -0.694585 -1.568469 0 M V30 30 H 6.070740 1.871185 -1.316838 0 M V30 31 H 3.920335 2.923720 -0.356334 0 M V30 32 H -4.140589 1.766443 1.372299 0 M V30 33 H -5.719086 2.310965 -0.084143 0 M V30 34 H -6.082156 1.124136 -2.394049 0 M V30 35 H -4.432766 -0.562233 -3.042716 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 22 M V30 9 1 5 23 M V30 10 1 6 7 M V30 11 1 6 24 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 26 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 10 29 M V30 22 1 11 12 M V30 23 1 11 30 M V30 24 1 12 13 M V30 25 1 12 31 M V30 26 1 13 14 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 16 21 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 19 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 20 21 M V30 37 1 20 35 M V30 END BOND M V30 END CTAB M END [\V3000]

be2aa345fe2b89cf2878b84955c3bf4b675baf0f70325abe82cb36d113091b13

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -3.725 0.868 -1.767 N -2.718 0.450 -0.762 C -2.882 -0.958 -0.282 C -3.987 -0.869 0.773 C -3.915 0.571 1.302 C -2.774 1.224 0.518 C -1.408 1.078 1.186 C -0.892 -0.381 1.258 N 0.570 -0.367 1.022 N 1.287 -0.770 2.033 N 2.559 -0.781 1.887 C 3.246 -0.406 0.764 C 4.643 -0.452 0.700 C 5.275 -0.064 -0.463 N 6.766 -0.162 -0.449 O 7.306 -0.311 -1.496 O 7.268 -0.099 0.629 C 4.562 0.394 -1.601 Cl 5.308 0.905 -3.011 C 3.162 0.436 -1.511 C 2.506 0.040 -0.353 C 1.059 0.068 -0.233 O 0.269 0.419 -1.081 C -1.530 -1.397 0.279 H -3.616 0.235 -2.646 H -3.535 1.907 -2.032 H -4.725 0.765 -1.354 H -1.785 0.558 -1.183 H -3.151 -1.598 -1.127 H -4.961 -1.072 0.325 H -3.824 -1.603 1.564 H -3.713 0.603 2.373 H -4.853 1.100 1.123 H -2.960 2.278 0.294 H -1.473 1.478 2.201 H -0.693 1.699 0.643 H -1.016 -0.750 2.282 H 3.054 -1.106 2.717 H 5.237 -0.782 1.547 H 2.579 0.782 -2.357 H -1.664 -2.349 0.799 H -0.855 -1.582 -0.558[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -3.7249 0.8682 -1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 0.4501 -0.7620 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8820 -0.9577 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -0.8687 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 0.5711 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 1.2236 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 1.0779 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 -0.3807 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 -0.3671 1.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -0.7704 2.0329 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5592 -0.7810 1.8873 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -0.4061 0.7638 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6433 -0.4518 0.7003 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2746 -0.0642 -0.4632 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7660 -0.1623 -0.4495 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3060 -0.3109 -1.4964 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2679 -0.0989 0.6291 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5620 0.3936 -1.6011 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3077 0.9049 -3.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 0.4363 -1.5106 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5062 0.0396 -0.3525 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0586 0.0682 -0.2330 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2690 0.4187 -1.0815 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5304 -1.3971 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 0.2352 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5348 1.9071 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 0.7654 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.5581 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 -1.5979 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 -1.0724 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 -1.6026 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 0.6034 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 1.1003 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 2.2782 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 1.4778 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 1.6989 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 -0.7499 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 -1.1057 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -0.7823 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 0.7821 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -2.3491 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -1.5818 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.724908 0.868239 -1.766506 0 M V30 2 N -2.718300 0.450078 -0.761962 0 VAL=4 M V30 3 C -2.881971 -0.957745 -0.282126 0 M V30 4 C -3.986623 -0.868706 0.773306 0 M V30 5 C -3.914893 0.571119 1.301772 0 M V30 6 C -2.773944 1.223587 0.517688 0 M V30 7 C -1.407566 1.077879 1.185895 0 M V30 8 C -0.892386 -0.380741 1.257895 0 M V30 9 N 0.569801 -0.367074 1.022355 0 M V30 10 N 1.287439 -0.770398 2.032945 0 VAL=2 M V30 11 N 2.559234 -0.780985 1.887327 0 M V30 12 C 3.245806 -0.406106 0.763776 0 VAL=3 M V30 13 C 4.643288 -0.451785 0.700328 0 VAL=3 M V30 14 C 5.274587 -0.064246 -0.463194 0 VAL=3 M V30 15 N 6.766029 -0.162309 -0.449495 0 M V30 16 O 7.306016 -0.310914 -1.496394 0 VAL=1 M V30 17 O 7.267933 -0.098886 0.629075 0 VAL=1 M V30 18 C 4.562021 0.393631 -1.601122 0 VAL=3 M V30 19 Cl 5.307744 0.904899 -3.011002 0 M V30 20 C 3.161715 0.436295 -1.510633 0 VAL=3 M V30 21 C 2.506194 0.039650 -0.352527 0 VAL=3 M V30 22 C 1.058554 0.068195 -0.233048 0 VAL=3 M V30 23 O 0.269041 0.418746 -1.081496 0 VAL=1 M V30 24 C -1.530391 -1.397138 0.279070 0 M V30 25 H -3.616460 0.235174 -2.645757 0 M V30 26 H -3.534773 1.907068 -2.031650 0 M V30 27 H -4.725348 0.765449 -1.353517 0 M V30 28 H -1.785008 0.558100 -1.182793 0 M V30 29 H -3.151383 -1.597895 -1.127390 0 M V30 30 H -4.960598 -1.072386 0.324845 0 M V30 31 H -3.823843 -1.602589 1.563720 0 M V30 32 H -3.713098 0.603367 2.373265 0 M V30 33 H -4.852598 1.100257 1.123116 0 M V30 34 H -2.959849 2.278193 0.293913 0 M V30 35 H -1.473326 1.477832 2.200663 0 M V30 36 H -0.692783 1.698882 0.643128 0 M V30 37 H -1.015903 -0.749862 2.281995 0 M V30 38 H 3.053677 -1.105709 2.716596 0 M V30 39 H 5.236899 -0.782309 1.547129 0 M V30 40 H 2.578997 0.782076 -2.357284 0 M V30 41 H -1.663733 -2.349115 0.798700 0 M V30 42 H -0.855289 -1.581816 -0.558353 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

69a6cca1f021e68f1b34e63e6ba3628568c69afb4e8b35da0e08cd5f59e9e2c3

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -4.223 0.960 -1.406 N -3.077 0.551 -0.608 C -3.095 -0.858 -0.289 C -4.034 -0.912 0.972 C -3.907 0.412 1.622 C -2.803 1.158 0.762 C -1.314 0.828 1.170 C -0.835 -0.688 0.916 N 0.700 -0.659 0.684 N 1.338 -0.737 1.954 N 2.589 -0.462 1.863 C 3.285 -0.179 0.740 C 4.637 0.007 0.815 C 5.324 0.168 -0.364 N 6.832 -0.169 -0.207 O 7.263 -0.775 -1.165 O 7.241 -0.073 0.915 C 4.808 0.632 -1.539 Cl 5.269 0.668 -3.200 C 3.367 0.631 -1.518 C 2.666 0.221 -0.402 C 1.171 0.143 -0.485 O 0.494 0.387 -1.419 C -1.531 -1.297 -0.290 H -4.197 0.347 -2.287 H -4.171 2.001 -1.706 H -5.128 0.678 -0.866 H -2.195 0.689 -1.111 H -3.571 -1.496 -1.096 H -5.113 -1.096 0.656 H -3.649 -1.656 1.629 H -3.589 0.381 2.612 H -4.758 1.116 1.703 H -2.838 2.273 0.835 H -1.223 0.973 2.240 H -0.674 1.462 0.589 H -1.158 -1.240 1.789 H 3.129 -0.601 2.738 H 5.211 -0.158 1.792 H 2.732 0.994 -2.334 H -1.630 -2.383 -0.174 H -1.194 -0.891 -1.179[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -4.2234 0.9603 -1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 0.5513 -0.6075 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0946 -0.8576 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0336 -0.9123 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 0.4121 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 1.1584 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 0.8283 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 -0.6884 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -0.6591 0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 -0.7366 1.9545 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5888 -0.4617 1.8628 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 -0.1791 0.7398 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6375 0.0069 0.8153 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3238 0.1676 -0.3637 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8323 -0.1694 -0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2629 -0.7752 -1.1650 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2407 -0.0735 0.9146 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8083 0.6317 -1.5392 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2692 0.6685 -3.1998 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 0.6308 -1.5182 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6661 0.2211 -0.4017 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1708 0.1431 -0.4854 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4942 0.3870 -1.4189 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5310 -1.2966 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 0.3465 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 2.0010 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 0.6783 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 0.6893 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 -1.4960 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1130 -1.0961 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 -1.6557 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 0.3814 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 1.1158 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 2.2735 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 0.9734 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 1.4617 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1581 -1.2397 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -0.6007 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -0.1583 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 0.9944 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 -2.3830 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -0.8907 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.223414 0.960310 -1.405717 0 M V30 2 N -3.077292 0.551298 -0.607538 0 VAL=4 M V30 3 C -3.094609 -0.857598 -0.288840 0 M V30 4 C -4.033613 -0.912274 0.971678 0 M V30 5 C -3.906682 0.412095 1.622436 0 M V30 6 C -2.803424 1.158370 0.762263 0 M V30 7 C -1.314458 0.828253 1.170329 0 M V30 8 C -0.834661 -0.688370 0.916349 0 M V30 9 N 0.699789 -0.659132 0.684022 0 M V30 10 N 1.337704 -0.736633 1.954483 0 VAL=2 M V30 11 N 2.588786 -0.461736 1.862758 0 M V30 12 C 3.285085 -0.179128 0.739795 0 VAL=3 M V30 13 C 4.637461 0.006882 0.815281 0 VAL=3 M V30 14 C 5.323764 0.167626 -0.363672 0 VAL=3 M V30 15 N 6.832264 -0.169400 -0.207336 0 M V30 16 O 7.262858 -0.775168 -1.165000 0 VAL=1 M V30 17 O 7.240728 -0.073453 0.914635 0 VAL=1 M V30 18 C 4.808268 0.631705 -1.539248 0 VAL=3 M V30 19 Cl 5.269190 0.668499 -3.199845 0 M V30 20 C 3.367316 0.630779 -1.518153 0 VAL=3 M V30 21 C 2.666134 0.221114 -0.401654 0 VAL=3 M V30 22 C 1.170766 0.143134 -0.485376 0 VAL=3 M V30 23 O 0.494200 0.386976 -1.418877 0 VAL=1 M V30 24 C -1.530998 -1.296646 -0.289946 0 M V30 25 H -4.196824 0.346529 -2.286549 0 M V30 26 H -4.171289 2.001008 -1.706339 0 M V30 27 H -5.128097 0.678296 -0.866180 0 M V30 28 H -2.194978 0.689279 -1.111120 0 M V30 29 H -3.570884 -1.495980 -1.095733 0 M V30 30 H -5.112954 -1.096118 0.655641 0 M V30 31 H -3.649186 -1.655717 1.629168 0 M V30 32 H -3.589341 0.381425 2.612182 0 M V30 33 H -4.757786 1.115849 1.703456 0 M V30 34 H -2.837680 2.273472 0.835129 0 M V30 35 H -1.223183 0.973443 2.239618 0 M V30 36 H -0.674094 1.461684 0.588528 0 M V30 37 H -1.158084 -1.239749 1.788836 0 M V30 38 H 3.129159 -0.600697 2.738081 0 M V30 39 H 5.210595 -0.158303 1.792332 0 M V30 40 H 2.731662 0.994370 -2.334327 0 M V30 41 H -1.629918 -2.382953 -0.174399 0 M V30 42 H -1.194463 -0.890657 -1.179205 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

f173ce700a3afd785d9beeff9568eb09439a4fdb84aec47d12610838a3961505

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -4.325 0.413 -1.668 N -3.059 0.371 -0.779 C -3.017 -0.968 -0.102 C -4.075 -0.815 0.988 C -3.691 0.479 1.635 C -2.946 1.250 0.514 C -1.449 1.303 0.804 C -0.898 -0.184 1.098 N 0.570 -0.183 0.965 N 1.250 -0.574 2.053 N 2.526 -0.618 1.874 C 3.257 -0.467 0.723 C 4.700 -0.453 0.720 C 5.341 -0.166 -0.467 N 6.865 -0.269 -0.386 O 7.531 0.302 -1.245 O 7.241 -1.109 0.369 C 4.679 0.475 -1.506 Cl 5.454 1.022 -2.897 C 3.318 0.536 -1.490 C 2.567 -0.056 -0.456 C 1.089 0.018 -0.391 O 0.405 0.251 -1.359 C -1.547 -1.249 0.230 H -4.283 -0.373 -2.370 H -4.312 1.314 -2.288 H -5.189 0.438 -1.008 H -2.203 0.402 -1.333 H -3.221 -1.708 -0.935 H -5.000 -0.739 0.478 H -4.069 -1.694 1.580 H -2.961 0.382 2.435 H -4.550 1.094 2.040 H -3.297 2.275 0.229 H -1.409 2.075 1.580 H -0.924 1.775 -0.070 H -1.105 -0.261 2.107 H 3.055 -0.829 2.708 H 5.204 -0.690 1.599 H 2.737 0.984 -2.256 H -1.364 -2.247 0.729 H -1.138 -1.348 -0.774[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -4.3249 0.4131 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 0.3713 -0.7790 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0173 -0.9680 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0746 -0.8149 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 0.4792 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9457 1.2496 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 1.3028 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 -0.1835 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 -0.1827 0.9652 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -0.5739 2.0535 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5260 -0.6184 1.8741 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 -0.4666 0.7231 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6995 -0.4529 0.7198 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3414 -0.1655 -0.4670 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8646 -0.2687 -0.3863 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5305 0.3023 -1.2449 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2407 -1.1091 0.3694 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6793 0.4750 -1.5062 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4537 1.0223 -2.8968 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 0.5357 -1.4897 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5666 -0.0564 -0.4565 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0889 0.0181 -0.3912 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4051 0.2508 -1.3593 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5465 -1.2489 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 -0.3735 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 1.3136 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1889 0.4384 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 0.4018 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 -1.7078 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 -0.7394 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0689 -1.6937 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 0.3816 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 1.0941 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2967 2.2753 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 2.0753 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 1.7753 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 -0.2613 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -0.8288 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -0.6899 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 0.9837 -2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 -2.2469 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -1.3481 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.324865 0.413080 -1.667507 0 M V30 2 N -3.058570 0.371290 -0.778960 0 VAL=4 M V30 3 C -3.017328 -0.968015 -0.102096 0 M V30 4 C -4.074562 -0.814932 0.987742 0 M V30 5 C -3.690928 0.479223 1.635199 0 M V30 6 C -2.945736 1.249604 0.513792 0 M V30 7 C -1.449260 1.302755 0.804277 0 M V30 8 C -0.898469 -0.183515 1.098106 0 M V30 9 N 0.569746 -0.182673 0.965213 0 M V30 10 N 1.250166 -0.573941 2.053455 0 VAL=2 M V30 11 N 2.526039 -0.618431 1.874076 0 M V30 12 C 3.257134 -0.466605 0.723079 0 VAL=3 M V30 13 C 4.699533 -0.452937 0.719762 0 VAL=3 M V30 14 C 5.341377 -0.165535 -0.467045 0 VAL=3 M V30 15 N 6.864649 -0.268737 -0.386345 0 M V30 16 O 7.530500 0.302254 -1.244929 0 VAL=1 M V30 17 O 7.240722 -1.109088 0.369378 0 VAL=1 M V30 18 C 4.679251 0.474962 -1.506227 0 VAL=3 M V30 19 Cl 5.453652 1.022299 -2.896818 0 M V30 20 C 3.317623 0.535660 -1.489712 0 VAL=3 M V30 21 C 2.566567 -0.056389 -0.456453 0 VAL=3 M V30 22 C 1.088925 0.018112 -0.391152 0 VAL=3 M V30 23 O 0.405054 0.250785 -1.359297 0 VAL=1 M V30 24 C -1.546500 -1.248886 0.230416 0 M V30 25 H -4.283119 -0.373490 -2.370032 0 M V30 26 H -4.311503 1.313591 -2.288394 0 M V30 27 H -5.188908 0.438447 -1.007602 0 M V30 28 H -2.202962 0.401795 -1.333042 0 M V30 29 H -3.220608 -1.707784 -0.934904 0 M V30 30 H -4.999901 -0.739421 0.478249 0 M V30 31 H -4.068900 -1.693695 1.580056 0 M V30 32 H -2.960785 0.381612 2.434934 0 M V30 33 H -4.549903 1.094057 2.039511 0 M V30 34 H -3.296687 2.275275 0.229395 0 M V30 35 H -1.408879 2.075332 1.580352 0 M V30 36 H -0.923833 1.775308 -0.069999 0 M V30 37 H -1.104719 -0.261329 2.107160 0 M V30 38 H 3.055273 -0.828829 2.708325 0 M V30 39 H 5.204176 -0.689911 1.599378 0 M V30 40 H 2.736986 0.983749 -2.256389 0 M V30 41 H -1.364300 -2.246905 0.729339 0 M V30 42 H -1.137960 -1.348149 -0.774270 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

9076f3285023b30fa6b866b8b91f873246dc7d9d3e7f46ae70dc991f3c207694

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -3.625 1.306 -1.513 N -2.599 0.612 -0.631 C -2.789 -0.782 -0.546 C -4.000 -0.939 0.470 C -3.920 0.361 1.255 C -2.735 1.147 0.765 C -1.484 0.723 1.500 C -0.907 -0.680 1.127 N 0.580 -0.515 0.934 N 1.186 -0.405 2.156 N 2.553 -0.278 2.032 C 3.218 -0.250 0.839 C 4.638 -0.123 0.823 C 5.314 -0.011 -0.332 N 6.837 -0.228 -0.480 O 7.107 -0.686 -1.544 O 7.560 0.207 0.398 C 4.595 0.221 -1.547 Cl 5.206 0.912 -2.926 C 3.199 0.028 -1.535 C 2.458 -0.145 -0.341 C 1.014 -0.033 -0.400 O 0.254 0.422 -1.260 C -1.541 -1.554 -0.031 H -4.633 1.324 -1.032 H -3.802 0.590 -2.323 H -3.234 2.288 -1.803 H -1.652 0.848 -0.984 H -3.050 -1.242 -1.502 H -4.918 -1.253 -0.061 H -3.800 -1.843 1.134 H -3.845 0.159 2.345 H -4.795 0.976 1.126 H -2.953 2.208 0.529 H -1.545 0.747 2.548 H -0.708 1.473 1.341 H -1.005 -1.050 2.123 H 3.075 -0.093 2.875 H 5.101 -0.289 1.791 H 2.570 -0.012 -2.438 H -2.034 -2.361 0.449 H -0.777 -1.947 -0.721[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -3.6254 1.3056 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.6120 -0.6309 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.7889 -0.7816 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.9392 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 0.3606 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 1.1466 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 0.7229 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 -0.6796 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 -0.5148 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -0.4047 2.1563 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5527 -0.2781 2.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 -0.2495 0.8395 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6384 -0.1228 0.8234 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3140 -0.0108 -0.3324 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8370 -0.2282 -0.4797 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 -0.6859 -1.5437 O 0 0 0 0 0 1 0 0 0 0 0 0 7.5600 0.2067 0.3979 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5949 0.2212 -1.5472 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2056 0.9123 -2.9262 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1992 0.0279 -1.5354 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4578 -0.1450 -0.3407 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0145 -0.0335 -0.4000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2541 0.4224 -1.2595 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5411 -1.5541 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 1.3238 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 0.5899 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 2.2876 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 0.8478 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -1.2425 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 -1.2535 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -1.8432 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 0.1587 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7954 0.9758 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 2.2080 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 0.7473 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 1.4729 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -1.0496 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 -0.0926 2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 -0.2886 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 -0.0120 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -2.3615 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -1.9468 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.625382 1.305625 -1.513024 0 M V30 2 N -2.599450 0.612023 -0.630851 0 VAL=4 M V30 3 C -2.788874 -0.781567 -0.545611 0 M V30 4 C -4.000042 -0.939163 0.470415 0 M V30 5 C -3.920080 0.360596 1.255066 0 M V30 6 C -2.734917 1.146644 0.764788 0 M V30 7 C -1.484466 0.722923 1.499913 0 M V30 8 C -0.907274 -0.679555 1.127324 0 M V30 9 N 0.579799 -0.514787 0.933720 0 M V30 10 N 1.185991 -0.404666 2.156331 0 VAL=2 M V30 11 N 2.552659 -0.278070 2.032321 0 M V30 12 C 3.218400 -0.249549 0.839475 0 VAL=3 M V30 13 C 4.638380 -0.122820 0.823418 0 VAL=3 M V30 14 C 5.314003 -0.010761 -0.332411 0 VAL=3 M V30 15 N 6.837003 -0.228173 -0.479695 0 M V30 16 O 7.106505 -0.685915 -1.543738 0 VAL=1 M V30 17 O 7.560020 0.206701 0.397896 0 VAL=1 M V30 18 C 4.594947 0.221171 -1.547185 0 VAL=3 M V30 19 Cl 5.205604 0.912274 -2.926210 0 M V30 20 C 3.199161 0.027908 -1.535430 0 VAL=3 M V30 21 C 2.457772 -0.145033 -0.340736 0 VAL=3 M V30 22 C 1.014463 -0.033481 -0.400020 0 VAL=3 M V30 23 O 0.254065 0.422376 -1.259515 0 VAL=1 M V30 24 C -1.541105 -1.554115 -0.030825 0 M V30 25 H -4.633323 1.323778 -1.031804 0 M V30 26 H -3.802314 0.589899 -2.322987 0 M V30 27 H -3.233988 2.287639 -1.803214 0 M V30 28 H -1.652268 0.847784 -0.984375 0 M V30 29 H -3.050237 -1.242500 -1.501556 0 M V30 30 H -4.917720 -1.253464 -0.060764 0 M V30 31 H -3.800473 -1.843223 1.133949 0 M V30 32 H -3.844544 0.158684 2.344642 0 M V30 33 H -4.795359 0.975786 1.126317 0 M V30 34 H -2.953235 2.208016 0.528517 0 M V30 35 H -1.544973 0.747253 2.547991 0 M V30 36 H -0.707713 1.472944 1.341120 0 M V30 37 H -1.005041 -1.049570 2.123139 0 M V30 38 H 3.074812 -0.092622 2.874987 0 M V30 39 H 5.100506 -0.288604 1.791077 0 M V30 40 H 2.569897 -0.012039 -2.438387 0 M V30 41 H -2.034038 -2.361487 0.449083 0 M V30 42 H -0.777232 -1.946785 -0.721074 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

aa1390cc2e33770daf1b9f6d338a27b82cf4ee79990a5ce4053c6baf849171fd

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -3.593 0.701 -1.892 N -2.649 0.384 -0.776 C -2.833 -1.023 -0.246 C -3.951 -0.891 0.765 C -3.929 0.584 1.267 C -2.790 1.230 0.464 C -1.410 1.145 1.140 C -0.873 -0.306 1.322 N 0.576 -0.339 1.091 N 1.316 -0.654 2.129 N 2.578 -0.628 1.964 C 3.222 -0.388 0.761 C 4.624 -0.504 0.679 C 5.222 -0.168 -0.505 N 6.695 -0.317 -0.513 O 7.249 -0.257 -1.584 O 7.232 -0.433 0.576 C 4.522 0.389 -1.628 Cl 5.297 1.070 -2.938 C 3.102 0.476 -1.514 C 2.478 0.062 -0.348 C 1.056 0.093 -0.222 O 0.264 0.410 -1.073 C -1.455 -1.400 0.332 H -3.493 -0.012 -2.697 H -3.344 1.682 -2.230 H -4.645 0.690 -1.557 H -1.699 0.460 -1.133 H -3.030 -1.633 -1.097 H -4.879 -1.021 0.200 H -3.896 -1.600 1.584 H -3.720 0.556 2.359 H -4.883 1.067 1.103 H -3.007 2.250 0.177 H -1.520 1.565 2.142 H -0.671 1.716 0.586 H -1.084 -0.649 2.361 H 3.104 -0.988 2.747 H 5.208 -0.792 1.562 H 2.527 0.785 -2.405 H -1.580 -2.284 0.917 H -0.756 -1.699 -0.471[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -3.5933 0.7009 -1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 0.3842 -0.7757 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8333 -1.0231 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -0.8913 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 0.5837 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 1.2304 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 1.1451 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 -0.3064 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 -0.3387 1.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 -0.6538 2.1295 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5781 -0.6277 1.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 -0.3876 0.7614 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6244 -0.5044 0.6793 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2219 -0.1684 -0.5048 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6949 -0.3166 -0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2494 -0.2569 -1.5839 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2324 -0.4335 0.5764 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5216 0.3887 -1.6281 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2966 1.0698 -2.9378 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 0.4759 -1.5145 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4785 0.0618 -0.3481 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0556 0.0930 -0.2223 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2645 0.4103 -1.0726 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4548 -1.3998 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 -0.0120 -2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 1.6822 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6452 0.6899 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 0.4603 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -1.6335 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8788 -1.0206 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 -1.6005 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 0.5561 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 1.0670 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 2.2499 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 1.5651 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 1.7157 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -0.6490 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 -0.9880 2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2080 -0.7920 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 0.7848 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 -2.2840 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 -1.6985 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.593310 0.700904 -1.891874 0 M V30 2 N -2.648584 0.384152 -0.775687 0 VAL=4 M V30 3 C -2.833313 -1.023084 -0.245998 0 M V30 4 C -3.951402 -0.891273 0.765266 0 M V30 5 C -3.929143 0.583750 1.267440 0 M V30 6 C -2.790452 1.230430 0.464465 0 M V30 7 C -1.410360 1.145058 1.140023 0 M V30 8 C -0.873305 -0.306439 1.321644 0 M V30 9 N 0.576174 -0.338710 1.090705 0 M V30 10 N 1.316096 -0.653785 2.129460 0 VAL=2 M V30 11 N 2.578130 -0.627658 1.963976 0 M V30 12 C 3.222429 -0.387647 0.761385 0 VAL=3 M V30 13 C 4.624402 -0.504354 0.679312 0 VAL=3 M V30 14 C 5.221926 -0.168372 -0.504840 0 VAL=3 M V30 15 N 6.694870 -0.316566 -0.512632 0 M V30 16 O 7.249437 -0.256880 -1.583883 0 VAL=1 M V30 17 O 7.232419 -0.433451 0.576412 0 VAL=1 M V30 18 C 4.521636 0.388737 -1.628086 0 VAL=3 M V30 19 Cl 5.296626 1.069824 -2.937752 0 M V30 20 C 3.102162 0.475920 -1.514470 0 VAL=3 M V30 21 C 2.478485 0.061794 -0.348100 0 VAL=3 M V30 22 C 1.055627 0.093046 -0.222254 0 VAL=3 M V30 23 O 0.264451 0.410345 -1.072559 0 VAL=1 M V30 24 C -1.454827 -1.399789 0.332279 0 M V30 25 H -3.492607 -0.012018 -2.697057 0 M V30 26 H -3.343564 1.682153 -2.229963 0 M V30 27 H -4.645176 0.689947 -1.557141 0 M V30 28 H -1.699285 0.460316 -1.133371 0 M V30 29 H -3.029783 -1.633491 -1.096815 0 M V30 30 H -4.878807 -1.020557 0.199848 0 M V30 31 H -3.895660 -1.600484 1.583976 0 M V30 32 H -3.720374 0.556093 2.358629 0 M V30 33 H -4.883293 1.066975 1.102590 0 M V30 34 H -3.007077 2.249889 0.176673 0 M V30 35 H -1.520273 1.565123 2.141598 0 M V30 36 H -0.670713 1.715664 0.585655 0 M V30 37 H -1.083540 -0.649031 2.360681 0 M V30 38 H 3.103811 -0.988034 2.746826 0 M V30 39 H 5.208041 -0.792023 1.561745 0 M V30 40 H 2.527195 0.784805 -2.405464 0 M V30 41 H -1.579886 -2.283969 0.917223 0 M V30 42 H -0.755539 -1.698515 -0.470759 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

b56cae53a9245591f058e189a42343a7b6c167891ab845d788a08f316480c442

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -3.929 0.894 -1.640 N -2.926 0.434 -0.722 C -2.929 -1.021 -0.333 C -3.902 -1.174 0.901 C -3.941 0.203 1.532 C -2.966 1.093 0.682 C -1.432 1.152 1.131 C -0.917 -0.348 1.097 N 0.585 -0.320 0.938 N 1.202 -0.689 1.963 N 2.519 -0.564 1.856 C 3.219 -0.117 0.777 C 4.644 -0.163 0.780 C 5.245 0.094 -0.398 N 6.699 -0.419 -0.410 O 7.135 -1.075 -1.472 O 7.331 -0.172 0.602 C 4.655 0.593 -1.618 Cl 5.504 0.909 -3.013 C 3.276 0.694 -1.492 C 2.577 0.282 -0.390 C 1.122 0.160 -0.269 O 0.371 0.508 -1.148 C -1.430 -1.268 0.025 H -4.023 0.267 -2.554 H -3.777 1.868 -1.998 H -4.898 0.779 -1.139 H -2.014 0.609 -1.226 H -3.265 -1.600 -1.167 H -4.915 -1.551 0.733 H -3.490 -2.041 1.523 H -3.658 0.335 2.592 H -4.918 0.682 1.370 H -3.235 2.116 0.495 H -1.165 1.578 2.154 H -0.951 1.769 0.283 H -1.120 -0.842 2.099 H 2.972 -0.689 2.759 H 5.242 -0.563 1.642 H 2.629 1.119 -2.283 H -1.467 -2.325 0.401 H -0.813 -1.255 -0.983[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -3.9292 0.8935 -1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 0.4340 -0.7219 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9289 -1.0211 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 -1.1736 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 0.2032 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 1.0935 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 1.1523 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 -0.3476 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -0.3200 0.9383 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -0.6886 1.9628 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5185 -0.5640 1.8557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 -0.1171 0.7765 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6440 -0.1630 0.7802 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2448 0.0938 -0.3981 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6989 -0.4194 -0.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1354 -1.0749 -1.4723 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3309 -0.1721 0.6017 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6547 0.5933 -1.6185 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5042 0.9094 -3.0126 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 0.6943 -1.4924 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5773 0.2820 -0.3900 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1222 0.1599 -0.2686 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3712 0.5083 -1.1477 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4299 -1.2676 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 0.2670 -2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 1.8676 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 0.7788 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 0.6095 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 -1.5999 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 -1.5506 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 -2.0406 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 0.3347 2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9181 0.6817 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 2.1160 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 1.5781 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.7686 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -0.8419 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -0.6887 2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -0.5626 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 1.1193 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -2.3248 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 -1.2549 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.929164 0.893517 -1.640121 0 M V30 2 N -2.925799 0.434024 -0.721942 0 VAL=4 M V30 3 C -2.928911 -1.021073 -0.333364 0 M V30 4 C -3.901723 -1.173576 0.900693 0 M V30 5 C -3.940916 0.203153 1.532359 0 M V30 6 C -2.965749 1.093483 0.682352 0 M V30 7 C -1.432084 1.152322 1.131204 0 M V30 8 C -0.916917 -0.347647 1.097137 0 M V30 9 N 0.584840 -0.320045 0.938326 0 M V30 10 N 1.202297 -0.688573 1.962799 0 VAL=2 M V30 11 N 2.518518 -0.563972 1.855733 0 M V30 12 C 3.219062 -0.117060 0.776540 0 VAL=3 M V30 13 C 4.643967 -0.163022 0.780243 0 VAL=3 M V30 14 C 5.244783 0.093843 -0.398065 0 VAL=3 M V30 15 N 6.698914 -0.419445 -0.410005 0 M V30 16 O 7.135359 -1.074906 -1.472288 0 VAL=1 M V30 17 O 7.330903 -0.172073 0.601695 0 VAL=1 M V30 18 C 4.654702 0.593260 -1.618462 0 VAL=3 M V30 19 Cl 5.504225 0.909430 -3.012606 0 M V30 20 C 3.276043 0.694267 -1.492437 0 VAL=3 M V30 21 C 2.577332 0.282048 -0.389991 0 VAL=3 M V30 22 C 1.122223 0.159869 -0.268583 0 VAL=3 M V30 23 O 0.371219 0.508253 -1.147745 0 VAL=1 M V30 24 C -1.429879 -1.267616 0.024779 0 M V30 25 H -4.022734 0.266978 -2.554390 0 M V30 26 H -3.776545 1.867637 -1.998336 0 M V30 27 H -4.898318 0.778769 -1.138624 0 M V30 28 H -2.014096 0.609459 -1.226143 0 M V30 29 H -3.264680 -1.599859 -1.166670 0 M V30 30 H -4.914754 -1.550645 0.733261 0 M V30 31 H -3.490306 -2.040572 1.522576 0 M V30 32 H -3.657641 0.334723 2.591901 0 M V30 33 H -4.918115 0.681679 1.370179 0 M V30 34 H -3.235240 2.115977 0.495491 0 M V30 35 H -1.164825 1.578084 2.154212 0 M V30 36 H -0.951122 1.768618 0.282644 0 M V30 37 H -1.119952 -0.841906 2.099463 0 M V30 38 H 2.972343 -0.688654 2.758701 0 M V30 39 H 5.242379 -0.562572 1.641733 0 M V30 40 H 2.629242 1.119280 -2.283471 0 M V30 41 H -1.467465 -2.324797 0.400753 0 M V30 42 H -0.813418 -1.254916 -0.982949 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

32448ca47b417d707d39657181d5b9fb3c0ef62005631899f277732ee8861484

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -3.520 0.849 -1.812 N -2.573 0.469 -0.758 C -2.753 -0.999 -0.418 C -3.918 -1.084 0.610 C -4.169 0.440 1.052 C -2.865 1.145 0.566 C -1.555 1.051 1.349 C -0.903 -0.381 1.357 N 0.540 -0.220 1.148 N 1.283 -0.697 2.126 N 2.555 -0.705 1.955 C 3.263 -0.340 0.830 C 4.665 -0.435 0.681 C 5.322 -0.104 -0.488 N 6.831 -0.266 -0.524 O 7.267 -0.385 -1.621 O 7.360 -0.296 0.525 C 4.579 0.365 -1.606 Cl 5.203 0.840 -3.074 C 3.145 0.510 -1.431 C 2.490 0.209 -0.197 C 1.007 0.284 -0.088 O 0.282 0.721 -0.965 C -1.437 -1.389 0.296 H -3.248 0.321 -2.776 H -3.456 1.915 -1.991 H -4.578 0.527 -1.545 H -1.619 0.674 -1.097 H -2.884 -1.648 -1.259 H -4.869 -1.435 0.153 H -3.620 -1.659 1.479 H -4.294 0.672 2.169 H -5.111 0.803 0.511 H -3.083 2.183 0.386 H -1.833 1.326 2.362 H -0.881 1.855 0.932 H -0.970 -0.867 2.307 H 3.043 -1.065 2.749 H 5.280 -0.872 1.501 H 2.613 0.981 -2.229 H -1.647 -2.313 0.844 H -0.660 -1.605 -0.457[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -3.5197 0.8493 -1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 0.4693 -0.7584 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.7532 -0.9988 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9179 -1.0836 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 0.4398 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 1.1455 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 1.0514 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 -0.3810 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -0.2201 1.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -0.6974 2.1263 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5550 -0.7051 1.9551 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 -0.3400 0.8304 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6647 -0.4349 0.6813 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3216 -0.1039 -0.4876 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8310 -0.2660 -0.5239 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 -0.3852 -1.6210 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3600 -0.2962 0.5251 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5786 0.3645 -1.6056 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2029 0.8397 -3.0737 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 0.5097 -1.4308 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4900 0.2094 -0.1970 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0073 0.2837 -0.0877 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2821 0.7206 -0.9653 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4371 -1.3885 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 0.3206 -2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 1.9152 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 0.5267 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 0.6738 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 -1.6478 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 -1.4347 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6202 -1.6585 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 0.6725 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 0.8032 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 2.1825 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 1.3262 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 1.8555 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -0.8665 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 -1.0649 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 -0.8717 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 0.9810 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 -2.3125 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 -1.6054 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.519659 0.849256 -1.812354 0 M V30 2 N -2.573484 0.469311 -0.758447 0 VAL=4 M V30 3 C -2.753199 -0.998845 -0.418384 0 M V30 4 C -3.917906 -1.083636 0.609719 0 M V30 5 C -4.168999 0.439772 1.051589 0 M V30 6 C -2.865219 1.145489 0.565626 0 M V30 7 C -1.555121 1.051425 1.349043 0 M V30 8 C -0.903198 -0.381019 1.356630 0 M V30 9 N 0.540337 -0.220108 1.148089 0 M V30 10 N 1.282504 -0.697369 2.126250 0 VAL=2 M V30 11 N 2.555011 -0.705116 1.955095 0 M V30 12 C 3.262741 -0.339955 0.830365 0 VAL=3 M V30 13 C 4.664711 -0.434887 0.681340 0 VAL=3 M V30 14 C 5.321577 -0.103894 -0.487620 0 VAL=3 M V30 15 N 6.830991 -0.266003 -0.523892 0 M V30 16 O 7.266987 -0.385197 -1.620972 0 VAL=1 M V30 17 O 7.359973 -0.296203 0.525064 0 VAL=1 M V30 18 C 4.578607 0.364532 -1.605582 0 VAL=3 M V30 19 Cl 5.202888 0.839672 -3.073676 0 M V30 20 C 3.145335 0.509658 -1.430754 0 VAL=3 M V30 21 C 2.489956 0.209409 -0.196955 0 VAL=3 M V30 22 C 1.007279 0.283678 -0.087748 0 VAL=3 M V30 23 O 0.282085 0.720565 -0.965251 0 VAL=1 M V30 24 C -1.437098 -1.388524 0.296315 0 M V30 25 H -3.247972 0.320615 -2.775702 0 M V30 26 H -3.455666 1.915222 -1.990985 0 M V30 27 H -4.578040 0.526678 -1.544943 0 M V30 28 H -1.618797 0.673765 -1.097425 0 M V30 29 H -2.883746 -1.647845 -1.258977 0 M V30 30 H -4.869137 -1.434717 0.152959 0 M V30 31 H -3.620190 -1.658523 1.479189 0 M V30 32 H -4.294043 0.672479 2.169298 0 M V30 33 H -5.111289 0.803157 0.511258 0 M V30 34 H -3.083264 2.182545 0.386302 0 M V30 35 H -1.832957 1.326179 2.362472 0 M V30 36 H -0.881419 1.855453 0.932342 0 M V30 37 H -0.969617 -0.866509 2.307276 0 M V30 38 H 3.043255 -1.064866 2.748979 0 M V30 39 H 5.280216 -0.871673 1.500764 0 M V30 40 H 2.613382 0.980964 -2.229000 0 M V30 41 H -1.646612 -2.312511 0.844100 0 M V30 42 H -0.660337 -1.605357 -0.457302 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

890c108483796be7b64a2e333e8a32a70fdcbb0881f1cabb109e9196a9f26f0e

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -5.030 0.112 0.626 N -3.566 -0.010 0.842 C -2.799 1.235 0.510 C -2.705 1.202 -1.018 C -2.774 -0.285 -1.386 C -2.904 -1.018 -0.048 C -1.559 -1.399 0.582 C -0.870 -0.270 1.386 N 0.583 -0.266 1.101 N 1.328 -0.553 2.132 N 2.596 -0.569 1.961 C 3.258 -0.313 0.789 C 4.653 -0.354 0.702 C 5.257 -0.089 -0.510 N 6.749 -0.172 -0.517 O 7.272 0.007 0.539 O 7.271 -0.425 -1.554 C 4.517 0.237 -1.674 Cl 5.227 0.599 -3.148 C 3.118 0.279 -1.559 C 2.492 0.004 -0.351 C 1.043 0.036 -0.210 O 0.238 0.287 -1.068 C -1.440 1.160 1.216 H -5.232 0.378 -0.408 H -5.492 -0.845 0.862 H -5.412 0.884 1.291 H -3.428 -0.259 1.824 H -3.354 2.104 0.879 H -3.533 1.757 -1.462 H -1.774 1.658 -1.356 H -3.638 -0.494 -2.020 H -1.880 -0.610 -1.918 H -3.540 -1.907 -0.115 H -1.710 -2.245 1.258 H -0.902 -1.745 -0.218 H -0.933 -0.530 2.450 H 3.111 -0.799 2.810 H 5.267 -0.587 1.567 H 2.514 0.527 -2.425 H -0.738 1.779 0.655 H -1.532 1.602 2.212[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -5.0300 0.1118 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 -0.0097 0.8416 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.7994 1.2355 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 1.2024 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -0.2855 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -1.0185 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -1.3992 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 -0.2698 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5829 -0.2665 1.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -0.5525 2.1319 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5962 -0.5692 1.9612 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 -0.3126 0.7890 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6534 -0.3540 0.7019 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2572 -0.0895 -0.5102 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7487 -0.1725 -0.5172 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2716 0.0074 0.5385 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2709 -0.4245 -1.5535 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5168 0.2373 -1.6745 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2272 0.5990 -3.1479 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 0.2787 -1.5589 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4915 0.0043 -0.3513 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0431 0.0364 -0.2095 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2380 0.2868 -1.0682 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4398 1.1596 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 0.3779 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 -0.8452 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4121 0.8842 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4275 -0.2595 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 2.1039 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 1.7575 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 1.6579 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 -0.4945 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -0.6105 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5396 -1.9065 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 -2.2446 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -1.7446 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 -0.5305 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 -0.7985 2.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -0.5868 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.5267 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 1.7791 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 1.6018 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.029980 0.111823 0.625661 0 M V30 2 N -3.565555 -0.009720 0.841610 0 VAL=4 M V30 3 C -2.799402 1.235478 0.510325 0 M V30 4 C -2.704956 1.202354 -1.017508 0 M V30 5 C -2.774272 -0.285497 -1.386280 0 M V30 6 C -2.903995 -1.018481 -0.048330 0 M V30 7 C -1.558554 -1.399165 0.581830 0 M V30 8 C -0.870155 -0.269846 1.386472 0 M V30 9 N 0.582904 -0.266499 1.100678 0 M V30 10 N 1.327717 -0.552524 2.131895 0 VAL=2 M V30 11 N 2.596231 -0.569177 1.961193 0 M V30 12 C 3.257542 -0.312584 0.789049 0 VAL=3 M V30 13 C 4.653409 -0.354006 0.701937 0 VAL=3 M V30 14 C 5.257227 -0.089459 -0.510185 0 VAL=3 M V30 15 N 6.748722 -0.172455 -0.517187 0 M V30 16 O 7.271634 0.007416 0.538542 0 VAL=1 M V30 17 O 7.270884 -0.424511 -1.553536 0 VAL=1 M V30 18 C 4.516823 0.237262 -1.674468 0 VAL=3 M V30 19 Cl 5.227239 0.599025 -3.147868 0 M V30 20 C 3.118135 0.278715 -1.558890 0 VAL=3 M V30 21 C 2.491521 0.004274 -0.351348 0 VAL=3 M V30 22 C 1.043100 0.036443 -0.209549 0 VAL=3 M V30 23 O 0.238027 0.286801 -1.068198 0 VAL=1 M V30 24 C -1.439826 1.159617 1.216080 0 M V30 25 H -5.232240 0.377857 -0.408450 0 M V30 26 H -5.492427 -0.845240 0.862318 0 M V30 27 H -5.412114 0.884237 1.291415 0 M V30 28 H -3.427540 -0.259484 1.823575 0 M V30 29 H -3.353540 2.103860 0.878899 0 M V30 30 H -3.532630 1.757465 -1.462212 0 M V30 31 H -1.774107 1.657928 -1.355721 0 M V30 32 H -3.637796 -0.494466 -2.020018 0 M V30 33 H -1.879999 -0.610456 -1.918345 0 M V30 34 H -3.539591 -1.906504 -0.115028 0 M V30 35 H -1.710130 -2.244628 1.258486 0 M V30 36 H -0.901549 -1.744579 -0.217969 0 M V30 37 H -0.932544 -0.530463 2.449725 0 M V30 38 H 3.110774 -0.798529 2.809561 0 M V30 39 H 5.266996 -0.586761 1.566668 0 M V30 40 H 2.513890 0.526720 -2.424631 0 M V30 41 H -0.738057 1.779130 0.655414 0 M V30 42 H -1.531607 1.601824 2.211901 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

6125886ff72d956dc0ae3c06860a7a94bee0effdef595373cc70fdbd7aa73224

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -5.125 -0.014 0.625 N -3.645 -0.132 0.751 C -2.854 1.119 0.890 C -2.761 1.479 -0.616 C -2.733 0.213 -1.332 C -2.881 -0.909 -0.322 C -1.542 -1.303 0.224 C -0.866 -0.494 1.353 N 0.602 -0.423 0.958 N 1.330 -0.470 2.030 N 2.610 -0.529 1.900 C 3.321 -0.210 0.786 C 4.745 -0.235 0.816 C 5.268 -0.062 -0.486 N 6.760 0.096 -0.421 O 7.306 0.157 0.620 O 7.243 0.112 -1.536 C 4.497 0.065 -1.725 Cl 5.231 0.012 -3.202 C 3.077 0.125 -1.566 C 2.478 0.014 -0.338 C 1.044 0.119 -0.289 O 0.320 0.515 -1.131 C -1.450 0.951 1.463 H -5.190 0.362 -0.423 H -5.624 -1.032 0.506 H -5.628 0.613 1.336 H -3.532 -0.593 1.649 H -3.351 1.875 1.488 H -3.707 2.041 -0.726 H -1.847 2.018 -0.832 H -3.623 0.254 -1.980 H -1.911 0.159 -2.030 H -3.489 -1.763 -0.613 H -1.517 -2.339 0.529 H -0.904 -1.362 -0.617 H -0.958 -0.934 2.360 H 3.071 -0.691 2.817 H 5.341 -0.388 1.757 H 2.402 0.260 -2.460 H -0.817 1.670 1.016 H -1.545 1.284 2.515[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -5.1246 -0.0136 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 -0.1322 0.7506 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8537 1.1188 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 1.4788 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 0.2126 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 -0.9091 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -1.3031 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -0.4939 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 -0.4226 0.9577 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -0.4704 2.0296 N 0 0 0 0 0 2 0 0 0 0 0 0 2.6098 -0.5294 1.8999 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -0.2101 0.7860 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7449 -0.2349 0.8157 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2682 -0.0623 -0.4862 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7603 0.0962 -0.4212 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3063 0.1573 0.6202 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2430 0.1116 -1.5361 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4970 0.0651 -1.7250 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2311 0.0118 -3.2015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 0.1248 -1.5658 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4778 0.0140 -0.3377 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0437 0.1194 -0.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3197 0.5153 -1.1306 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4498 0.9505 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 0.3618 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 -1.0318 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6283 0.6130 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5321 -0.5925 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 1.8750 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 2.0414 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8468 2.0183 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6227 0.2538 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 0.1586 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 -1.7634 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -2.3394 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 -1.3621 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -0.9337 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 -0.6907 2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 -0.3876 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.2604 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 1.6702 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 1.2840 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.124614 -0.013619 0.624544 0 M V30 2 N -3.645498 -0.132153 0.750602 0 VAL=4 M V30 3 C -2.853744 1.118846 0.889769 0 M V30 4 C -2.760637 1.478796 -0.616250 0 M V30 5 C -2.733153 0.212645 -1.332316 0 M V30 6 C -2.881473 -0.909062 -0.322246 0 M V30 7 C -1.541691 -1.303135 0.223994 0 M V30 8 C -0.865520 -0.493948 1.352981 0 M V30 9 N 0.602390 -0.422616 0.957655 0 M V30 10 N 1.329753 -0.470383 2.029646 0 VAL=2 M V30 11 N 2.609763 -0.529371 1.899943 0 M V30 12 C 3.320681 -0.210103 0.786022 0 VAL=3 M V30 13 C 4.744871 -0.234897 0.815712 0 VAL=3 M V30 14 C 5.268160 -0.062301 -0.486248 0 VAL=3 M V30 15 N 6.760305 0.096225 -0.421216 0 M V30 16 O 7.306290 0.157335 0.620155 0 VAL=1 M V30 17 O 7.243016 0.111605 -1.536110 0 VAL=1 M V30 18 C 4.496974 0.065102 -1.725016 0 VAL=3 M V30 19 Cl 5.231116 0.011755 -3.201517 0 M V30 20 C 3.077265 0.124843 -1.565757 0 VAL=3 M V30 21 C 2.477788 0.013985 -0.337698 0 VAL=3 M V30 22 C 1.043655 0.119407 -0.288967 0 VAL=3 M V30 23 O 0.319660 0.515302 -1.130553 0 VAL=1 M V30 24 C -1.449843 0.950516 1.463221 0 M V30 25 H -5.190327 0.361830 -0.422910 0 M V30 26 H -5.624418 -1.031792 0.506268 0 M V30 27 H -5.628331 0.612997 1.335569 0 M V30 28 H -3.532059 -0.592531 1.648620 0 M V30 29 H -3.350804 1.874966 1.488080 0 M V30 30 H -3.707489 2.041414 -0.725599 0 M V30 31 H -1.846800 2.018280 -0.831501 0 M V30 32 H -3.622738 0.253771 -1.980253 0 M V30 33 H -1.911225 0.158646 -2.029563 0 M V30 34 H -3.488676 -1.763416 -0.612568 0 M V30 35 H -1.517261 -2.339419 0.529107 0 M V30 36 H -0.903787 -1.362136 -0.617420 0 M V30 37 H -0.957907 -0.933695 2.359872 0 M V30 38 H 3.071193 -0.690669 2.817125 0 M V30 39 H 5.340848 -0.387575 1.756963 0 M V30 40 H 2.401751 0.260396 -2.459533 0 M V30 41 H -0.817063 1.670172 1.016064 0 M V30 42 H -1.544622 1.284049 2.514993 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

0c2e1e7f07ced7610b40af68d407b5ddbad1412b2ad92e80187c909d371a3058

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -5.064 -0.277 0.484 N -3.550 -0.274 0.898 C -2.969 1.140 0.571 C -2.719 1.075 -0.971 C -2.748 -0.430 -1.316 C -2.766 -1.153 0.059 C -1.436 -1.472 0.761 C -0.841 -0.282 1.365 N 0.602 -0.045 1.020 N 1.305 -0.181 2.099 N 2.579 -0.147 1.919 C 3.257 0.078 0.769 C 4.636 -0.049 0.674 C 5.265 -0.059 -0.582 N 6.662 -0.509 -0.461 O 6.976 -0.943 0.597 O 7.221 -0.782 -1.529 C 4.600 0.382 -1.733 Cl 5.339 0.643 -3.216 C 3.255 0.693 -1.602 C 2.550 0.364 -0.412 C 1.124 0.325 -0.291 O 0.284 0.527 -1.138 C -1.666 1.100 1.422 H -5.182 -0.128 -0.558 H -5.445 -1.265 0.647 H -5.590 0.345 1.167 H -3.450 -0.568 1.872 H -3.634 1.970 0.866 H -3.523 1.596 -1.401 H -1.814 1.658 -1.252 H -3.787 -0.497 -1.670 H -2.033 -0.712 -2.089 H -3.399 -2.064 -0.060 H -1.658 -2.217 1.529 H -0.720 -1.973 0.081 H -0.699 -0.285 2.404 H 3.134 -0.247 2.767 H 5.191 -0.150 1.520 H 2.760 1.089 -2.481 H -0.906 1.831 1.182 H -1.999 1.230 2.476[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -5.0641 -0.2770 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5499 -0.2738 0.8981 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9686 1.1403 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 1.0753 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 -0.4304 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 -1.1533 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -1.4724 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -0.2824 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -0.0449 1.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -0.1809 2.0988 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5786 -0.1473 1.9186 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 0.0777 0.7688 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6358 -0.0486 0.6737 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2652 -0.0592 -0.5820 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6616 -0.5086 -0.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9765 -0.9426 0.5969 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2215 -0.7818 -1.5293 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6004 0.3822 -1.7335 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3392 0.6430 -3.2163 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 0.6927 -1.6024 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5500 0.3639 -0.4115 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1241 0.3253 -0.2907 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2836 0.5269 -1.1385 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6659 1.0996 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1818 -0.1276 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 -1.2650 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 0.3446 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 -0.5680 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 1.9703 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 1.5962 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 1.6584 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 -0.4970 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 -0.7117 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3987 -2.0637 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -2.2173 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -1.9733 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 -0.2847 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 -0.2474 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1911 -0.1504 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 1.0886 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 1.8310 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 1.2302 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.064069 -0.277027 0.483549 0 M V30 2 N -3.549893 -0.273803 0.898141 0 VAL=4 M V30 3 C -2.968630 1.140323 0.570846 0 M V30 4 C -2.719269 1.075260 -0.971296 0 M V30 5 C -2.748238 -0.430411 -1.315643 0 M V30 6 C -2.765590 -1.153288 0.059311 0 M V30 7 C -1.436430 -1.472365 0.761114 0 M V30 8 C -0.841394 -0.282440 1.364915 0 M V30 9 N 0.602156 -0.044851 1.020366 0 M V30 10 N 1.305242 -0.180901 2.098780 0 VAL=2 M V30 11 N 2.578572 -0.147295 1.918584 0 M V30 12 C 3.257165 0.077678 0.768774 0 VAL=3 M V30 13 C 4.635819 -0.048644 0.673685 0 VAL=3 M V30 14 C 5.265162 -0.059247 -0.582020 0 VAL=3 M V30 15 N 6.661632 -0.508640 -0.461017 0 M V30 16 O 6.976475 -0.942566 0.596935 0 VAL=1 M V30 17 O 7.221475 -0.781845 -1.529327 0 VAL=1 M V30 18 C 4.600354 0.382219 -1.733467 0 VAL=3 M V30 19 Cl 5.339211 0.642981 -3.216336 0 M V30 20 C 3.255108 0.692691 -1.602393 0 VAL=3 M V30 21 C 2.549963 0.363897 -0.411513 0 VAL=3 M V30 22 C 1.124084 0.325255 -0.290740 0 VAL=3 M V30 23 O 0.283584 0.526911 -1.138457 0 VAL=1 M V30 24 C -1.665863 1.099580 1.422281 0 M V30 25 H -5.181785 -0.127592 -0.558457 0 M V30 26 H -5.444894 -1.264956 0.646947 0 M V30 27 H -5.589721 0.344608 1.167212 0 M V30 28 H -3.450333 -0.568023 1.872469 0 M V30 29 H -3.634103 1.970343 0.866153 0 M V30 30 H -3.523298 1.596185 -1.400944 0 M V30 31 H -1.813925 1.658353 -1.251828 0 M V30 32 H -3.786998 -0.497021 -1.670040 0 M V30 33 H -2.032634 -0.711687 -2.089373 0 M V30 34 H -3.398707 -2.063730 -0.060237 0 M V30 35 H -1.658321 -2.217270 1.528964 0 M V30 36 H -0.719951 -1.973335 0.081164 0 M V30 37 H -0.699467 -0.284689 2.403840 0 M V30 38 H 3.134478 -0.247450 2.767310 0 M V30 39 H 5.191064 -0.150444 1.519986 0 M V30 40 H 2.759670 1.088620 -2.480752 0 M V30 41 H -0.905550 1.831009 1.182281 0 M V30 42 H -1.999230 1.230178 2.476158 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

ac165b49a2b4b086b3b5ec2bc0b78e212932d72bb41f8690c8459d135c1c3542

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -5.090 0.276 0.386 N -3.680 0.220 0.857 C -2.816 1.197 0.186 C -2.764 0.792 -1.305 C -2.839 -0.806 -1.166 C -2.981 -1.061 0.362 C -1.637 -1.185 1.116 C -0.823 0.040 1.505 N 0.624 -0.220 1.120 N 1.346 -0.635 2.145 N 2.581 -0.911 1.961 C 3.301 -0.500 0.802 C 4.724 -0.546 0.700 C 5.207 -0.171 -0.548 N 6.716 -0.326 -0.624 O 7.215 -0.618 0.455 O 7.274 -0.034 -1.617 C 4.524 0.399 -1.669 Cl 5.197 1.035 -3.083 C 3.171 0.399 -1.472 C 2.586 -0.093 -0.303 C 1.152 -0.061 -0.184 O 0.465 0.234 -1.116 C -1.420 1.361 0.864 H -5.009 0.183 -0.705 H -5.627 -0.614 0.743 H -5.419 1.259 0.537 H -3.708 0.484 1.872 H -3.312 2.154 0.213 H -3.638 1.047 -1.906 H -1.853 0.968 -1.898 H -3.691 -1.214 -1.820 H -1.960 -1.202 -1.523 H -3.648 -1.896 0.451 H -1.928 -1.735 1.976 H -1.009 -1.907 0.598 H -0.740 0.228 2.573 H 3.083 -1.185 2.852 H 5.353 -0.918 1.452 H 2.444 0.663 -2.227 H -0.809 1.594 0.033 H -1.417 2.099 1.643[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -5.0897 0.2758 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 0.2203 0.8575 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8165 1.1974 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 0.7924 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -0.8065 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -1.0614 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 -1.1846 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 0.0399 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -0.2201 1.1205 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -0.6350 2.1452 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5811 -0.9107 1.9615 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -0.5004 0.8021 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7235 -0.5462 0.7002 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2070 -0.1707 -0.5484 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7156 -0.3261 -0.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2152 -0.6184 0.4555 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2740 -0.0339 -1.6165 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5235 0.3987 -1.6686 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1966 1.0350 -3.0829 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 0.3985 -1.4721 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5862 -0.0929 -0.3030 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1519 -0.0613 -0.1839 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4650 0.2344 -1.1163 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4205 1.3609 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0088 0.1828 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6275 -0.6144 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 1.2592 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 0.4844 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 2.1540 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 1.0467 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 0.9677 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 -1.2143 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 -1.2017 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6484 -1.8955 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 -1.7345 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -1.9066 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 0.2278 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 -1.1850 2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3527 -0.9177 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 0.6630 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 1.5938 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 2.0988 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.089707 0.275809 0.386420 0 M V30 2 N -3.679698 0.220320 0.857465 0 VAL=4 M V30 3 C -2.816454 1.197439 0.186126 0 M V30 4 C -2.763897 0.792410 -1.304725 0 M V30 5 C -2.839399 -0.806478 -1.166173 0 M V30 6 C -2.981416 -1.061377 0.362021 0 M V30 7 C -1.636820 -1.184617 1.115554 0 M V30 8 C -0.823472 0.039874 1.504540 0 M V30 9 N 0.624437 -0.220109 1.120452 0 M V30 10 N 1.345816 -0.634967 2.145181 0 VAL=2 M V30 11 N 2.581141 -0.910729 1.961484 0 M V30 12 C 3.300944 -0.500376 0.802120 0 VAL=3 M V30 13 C 4.723521 -0.546185 0.700232 0 VAL=3 M V30 14 C 5.207036 -0.170681 -0.548393 0 VAL=3 M V30 15 N 6.715605 -0.326125 -0.623773 0 M V30 16 O 7.215230 -0.618367 0.455474 0 VAL=1 M V30 17 O 7.273970 -0.033868 -1.616527 0 VAL=1 M V30 18 C 4.523519 0.398713 -1.668600 0 VAL=3 M V30 19 Cl 5.196629 1.035020 -3.082890 0 M V30 20 C 3.171384 0.398506 -1.472142 0 VAL=3 M V30 21 C 2.586181 -0.092937 -0.302992 0 VAL=3 M V30 22 C 1.151910 -0.061266 -0.183900 0 VAL=3 M V30 23 O 0.465006 0.234352 -1.116319 0 VAL=1 M V30 24 C -1.420475 1.360874 0.864185 0 M V30 25 H -5.008787 0.182804 -0.705054 0 M V30 26 H -5.627459 -0.614406 0.742632 0 M V30 27 H -5.418979 1.259150 0.537228 0 M V30 28 H -3.707797 0.484370 1.871637 0 M V30 29 H -3.311923 2.153959 0.213325 0 M V30 30 H -3.638230 1.046668 -1.906017 0 M V30 31 H -1.852573 0.967672 -1.898103 0 M V30 32 H -3.691188 -1.214274 -1.820415 0 M V30 33 H -1.960155 -1.201687 -1.522963 0 M V30 34 H -3.648396 -1.895547 0.451471 0 M V30 35 H -1.927943 -1.734521 1.975690 0 M V30 36 H -1.008867 -1.906606 0.597933 0 M V30 37 H -0.739643 0.227798 2.572697 0 M V30 38 H 3.083153 -1.185048 2.852383 0 M V30 39 H 5.352747 -0.917664 1.452252 0 M V30 40 H 2.443580 0.663028 -2.226597 0 M V30 41 H -0.809466 1.593842 0.033171 0 M V30 42 H -1.416653 2.098793 1.643090 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

c5a05144f06c6cf2b71d6ea1d50b20964d3fcbe5e3d0bbbc9ed1ee44b72ef13b

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -4.956 0.438 0.497 N -3.528 0.206 0.822 C -2.641 1.342 0.435 C -2.483 1.227 -1.105 C -2.816 -0.314 -1.361 C -2.958 -0.924 0.069 C -1.627 -1.380 0.726 C -0.833 -0.252 1.445 N 0.616 -0.245 1.144 N 1.349 -0.694 2.150 N 2.586 -0.849 1.925 C 3.213 -0.554 0.762 C 4.605 -0.554 0.652 C 5.180 -0.129 -0.527 N 6.759 0.118 -0.469 O 7.133 0.275 0.642 O 7.378 0.182 -1.522 C 4.429 0.062 -1.773 Cl 5.191 0.619 -3.175 C 3.057 -0.055 -1.607 C 2.438 -0.329 -0.388 C 1.008 -0.250 -0.239 O 0.218 -0.032 -1.098 C -1.327 1.215 1.338 H -5.012 0.980 -0.494 H -5.585 -0.537 0.491 H -5.469 1.090 1.249 H -3.460 0.109 1.821 H -3.170 2.294 0.686 H -3.237 1.780 -1.630 H -1.540 1.553 -1.427 H -3.696 -0.470 -1.992 H -1.902 -0.749 -1.811 H -3.723 -1.681 0.216 H -1.873 -2.156 1.470 H -0.977 -1.794 -0.058 H -0.790 -0.507 2.543 H 3.148 -1.346 2.706 H 5.204 -0.752 1.497 H 2.454 0.308 -2.476 H -0.527 1.838 0.841 H -1.618 1.602 2.341[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -4.9562 0.4381 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5281 0.2059 0.8222 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.6405 1.3420 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 1.2267 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 -0.3140 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 -0.9245 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -1.3796 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 -0.2519 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 -0.2446 1.1437 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 -0.6939 2.1498 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5859 -0.8494 1.9248 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -0.5539 0.7621 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6055 -0.5544 0.6522 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1798 -0.1287 -0.5268 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7590 0.1176 -0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 0.2748 0.6421 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3781 0.1819 -1.5218 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4291 0.0621 -1.7727 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1905 0.6186 -3.1755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 -0.0553 -1.6074 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4379 -0.3294 -0.3881 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0084 -0.2504 -0.2388 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2178 -0.0323 -1.0977 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3266 1.2147 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 0.9795 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5849 -0.5374 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 1.0901 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 0.1089 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 2.2945 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 1.7803 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 1.5530 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 -0.4702 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -0.7489 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 -1.6811 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 -2.1559 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 -1.7935 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 -0.5067 2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -1.3465 2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 -0.7521 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 0.3081 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 1.8384 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 1.6025 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.956231 0.438094 0.497334 0 M V30 2 N -3.528112 0.205859 0.822242 0 VAL=4 M V30 3 C -2.640507 1.342046 0.435338 0 M V30 4 C -2.482554 1.226684 -1.104932 0 M V30 5 C -2.815749 -0.314004 -1.360890 0 M V30 6 C -2.958453 -0.924492 0.068808 0 M V30 7 C -1.627444 -1.379624 0.726470 0 M V30 8 C -0.833449 -0.251903 1.444997 0 M V30 9 N 0.616229 -0.244569 1.143681 0 M V30 10 N 1.349136 -0.693936 2.149759 0 VAL=2 M V30 11 N 2.585916 -0.849368 1.924775 0 M V30 12 C 3.212545 -0.553946 0.762093 0 VAL=3 M V30 13 C 4.605476 -0.554352 0.652237 0 VAL=3 M V30 14 C 5.179843 -0.128723 -0.526813 0 VAL=3 M V30 15 N 6.759001 0.117560 -0.468802 0 M V30 16 O 7.133280 0.274800 0.642144 0 VAL=1 M V30 17 O 7.378082 0.181944 -1.521802 0 VAL=1 M V30 18 C 4.429054 0.062080 -1.772724 0 VAL=3 M V30 19 Cl 5.190536 0.618620 -3.175498 0 M V30 20 C 3.057416 -0.055323 -1.607373 0 VAL=3 M V30 21 C 2.437887 -0.329386 -0.388122 0 VAL=3 M V30 22 C 1.008399 -0.250409 -0.238839 0 VAL=3 M V30 23 O 0.217796 -0.032263 -1.097697 0 VAL=1 M V30 24 C -1.326576 1.214707 1.338203 0 M V30 25 H -5.012050 0.979528 -0.494407 0 M V30 26 H -5.584920 -0.537440 0.490670 0 M V30 27 H -5.468748 1.090095 1.249489 0 M V30 28 H -3.460058 0.108852 1.820902 0 M V30 29 H -3.169847 2.294455 0.685509 0 M V30 30 H -3.236854 1.780350 -1.629793 0 M V30 31 H -1.540224 1.552993 -1.426685 0 M V30 32 H -3.695537 -0.470178 -1.991877 0 M V30 33 H -1.901823 -0.748914 -1.810887 0 M V30 34 H -3.723325 -1.681135 0.215758 0 M V30 35 H -1.873072 -2.155937 1.470050 0 M V30 36 H -0.977211 -1.793541 -0.058343 0 M V30 37 H -0.789571 -0.506660 2.542665 0 M V30 38 H 3.148460 -1.346456 2.705562 0 M V30 39 H 5.204001 -0.752130 1.497185 0 M V30 40 H 2.453500 0.308052 -2.476170 0 M V30 41 H -0.526856 1.838423 0.841482 0 M V30 42 H -1.617687 1.602460 2.340650 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

bcc712cd10b06ff04956f5236b5f82c52e07d8990e295eeac8ba7196cfcde212

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -5.051 0.147 0.679 N -3.582 0.007 0.871 C -2.812 1.247 0.527 C -2.808 1.162 -1.023 C -2.812 -0.341 -1.350 C -2.933 -1.039 0.009 C -1.568 -1.379 0.608 C -0.885 -0.224 1.366 N 0.586 -0.240 1.076 N 1.318 -0.604 2.095 N 2.578 -0.653 1.931 C 3.255 -0.350 0.775 C 4.656 -0.345 0.688 C 5.279 -0.063 -0.516 N 6.759 -0.151 -0.488 O 7.269 -0.072 0.588 O 7.314 -0.295 -1.542 C 4.536 0.221 -1.685 Cl 5.263 0.589 -3.148 C 3.126 0.264 -1.565 C 2.507 0.008 -0.370 C 1.053 0.049 -0.227 O 0.254 0.319 -1.095 C -1.403 1.192 1.130 H -5.288 0.418 -0.351 H -5.492 -0.801 0.939 H -5.445 0.904 1.362 H -3.450 -0.224 1.850 H -3.340 2.137 0.877 H -3.677 1.659 -1.462 H -1.920 1.664 -1.424 H -3.661 -0.643 -1.991 H -1.894 -0.619 -1.861 H -3.585 -1.907 -0.004 H -1.667 -2.226 1.297 H -0.920 -1.752 -0.181 H -0.917 -0.449 2.435 H 3.066 -0.928 2.776 H 5.266 -0.625 1.532 H 2.512 0.505 -2.439 H -0.708 1.736 0.459 H -1.387 1.717 2.094[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -5.0514 0.1471 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 0.0067 0.8714 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8121 1.2474 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 1.1616 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 -0.3411 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 -1.0388 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -1.3791 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 -0.2241 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 -0.2402 1.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 -0.6042 2.0950 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5777 -0.6535 1.9312 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -0.3504 0.7746 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6557 -0.3446 0.6884 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2785 -0.0627 -0.5156 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7591 -0.1510 -0.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 -0.0721 0.5881 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3136 -0.2951 -1.5420 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5363 0.2213 -1.6849 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2629 0.5888 -3.1483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 0.2637 -1.5653 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5069 0.0079 -0.3704 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0527 0.0495 -0.2267 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2540 0.3189 -1.0951 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4032 1.1925 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2877 0.4184 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 -0.8014 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4452 0.9036 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 -0.2237 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 2.1369 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 1.6593 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 1.6641 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 -0.6430 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 -0.6190 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 -1.9068 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 -2.2264 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 -1.7518 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -0.4494 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 -0.9281 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 -0.6246 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 0.5045 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 1.7356 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 1.7174 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.051428 0.147103 0.679172 0 M V30 2 N -3.581564 0.006664 0.871387 0 VAL=4 M V30 3 C -2.812135 1.247424 0.527304 0 M V30 4 C -2.807966 1.161555 -1.023373 0 M V30 5 C -2.812287 -0.341065 -1.349729 0 M V30 6 C -2.932850 -1.038817 0.008994 0 M V30 7 C -1.567697 -1.379053 0.608160 0 M V30 8 C -0.884637 -0.224068 1.365836 0 M V30 9 N 0.585995 -0.240173 1.076009 0 M V30 10 N 1.317831 -0.604167 2.095027 0 VAL=2 M V30 11 N 2.577727 -0.653470 1.931196 0 M V30 12 C 3.255058 -0.350371 0.774643 0 VAL=3 M V30 13 C 4.655714 -0.344630 0.688352 0 VAL=3 M V30 14 C 5.278525 -0.062732 -0.515603 0 VAL=3 M V30 15 N 6.759059 -0.151050 -0.488359 0 M V30 16 O 7.268737 -0.072079 0.588135 0 VAL=1 M V30 17 O 7.313561 -0.295099 -1.542043 0 VAL=1 M V30 18 C 4.536305 0.221328 -1.684863 0 VAL=3 M V30 19 Cl 5.262894 0.588765 -3.148277 0 M V30 20 C 3.125870 0.263743 -1.565270 0 VAL=3 M V30 21 C 2.506851 0.007890 -0.370390 0 VAL=3 M V30 22 C 1.052693 0.049494 -0.226666 0 VAL=3 M V30 23 O 0.254000 0.318893 -1.095102 0 VAL=1 M V30 24 C -1.403206 1.192486 1.130361 0 M V30 25 H -5.287652 0.418429 -0.351047 0 M V30 26 H -5.491928 -0.801363 0.939336 0 M V30 27 H -5.445214 0.903609 1.361924 0 M V30 28 H -3.450443 -0.223713 1.849589 0 M V30 29 H -3.340495 2.136882 0.877472 0 M V30 30 H -3.677022 1.659280 -1.461557 0 M V30 31 H -1.919902 1.664141 -1.423760 0 M V30 32 H -3.660788 -0.643040 -1.991475 0 M V30 33 H -1.893682 -0.618966 -1.861485 0 M V30 34 H -3.585281 -1.906767 -0.003864 0 M V30 35 H -1.667273 -2.226387 1.297262 0 M V30 36 H -0.920460 -1.751774 -0.180648 0 M V30 37 H -0.917071 -0.449373 2.435057 0 M V30 38 H 3.065740 -0.928111 2.775952 0 M V30 39 H 5.265895 -0.624588 1.531761 0 M V30 40 H 2.511987 0.504544 -2.439270 0 M V30 41 H -0.708492 1.735644 0.459425 0 M V30 42 H -1.387055 1.717427 2.094018 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

411bbd4efcde9320a427ab2c7d42277385907cd5f34018db08cae494caa3b538

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 42 H18 C15 N5 Cl1 O3 C -5.093 0.065 0.716 N -3.566 0.026 0.868 C -2.820 1.257 0.366 C -2.774 1.051 -1.165 C -2.814 -0.501 -1.352 C -2.901 -1.084 0.110 C -1.529 -1.374 0.777 C -0.838 -0.113 1.312 N 0.590 -0.179 1.042 N 1.308 -0.575 2.093 N 2.569 -0.513 2.021 C 3.281 -0.242 0.850 C 4.638 -0.417 0.768 C 5.277 -0.032 -0.389 N 6.796 -0.335 -0.532 O 7.398 -0.750 0.563 O 7.240 -0.056 -1.711 C 4.544 0.384 -1.566 Cl 5.151 0.697 -3.136 C 3.162 0.474 -1.467 C 2.542 0.211 -0.285 C 1.095 0.049 -0.265 O 0.267 0.159 -1.104 C -1.448 1.266 0.874 H -5.382 0.346 -0.311 H -5.426 -1.006 0.868 H -5.404 0.764 1.488 H -3.345 -0.200 1.821 H -3.343 2.163 0.681 H -3.555 1.645 -1.572 H -1.854 1.353 -1.661 H -3.819 -0.782 -1.805 H -2.006 -0.883 -1.904 H -3.519 -1.984 0.052 H -1.692 -2.107 1.557 H -0.938 -1.785 -0.076 H -0.835 -0.107 2.473 H 3.016 -0.838 2.920 H 5.279 -0.813 1.599 H 2.578 0.782 -2.351 H -0.718 1.704 0.129 H -1.411 1.804 1.878[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -5.0927 0.0647 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 0.0256 0.8678 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8204 1.2566 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 1.0512 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -0.5006 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 -1.0839 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -1.3742 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -0.1132 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 -0.1789 1.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 -0.5752 2.0930 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5687 -0.5130 2.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 -0.2425 0.8502 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6384 -0.4169 0.7676 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2772 -0.0316 -0.3885 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7960 -0.3351 -0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 -0.7495 0.5627 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2395 -0.0561 -1.7109 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5437 0.3836 -1.5663 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1508 0.6971 -3.1359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 0.4744 -1.4672 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5419 0.2113 -0.2851 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0953 0.0489 -0.2653 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2673 0.1590 -1.1042 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4477 1.2657 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3820 0.3462 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4263 -1.0059 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 0.7644 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 -0.1996 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3433 2.1631 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 1.6447 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 1.3531 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 -0.7818 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 -0.8828 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 -1.9840 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -2.1066 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -1.7852 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -0.1071 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -0.8382 2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -0.8130 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 0.7824 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 1.7042 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4108 1.8044 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 24 41 1 0 24 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.092749 0.064667 0.715726 0 M V30 2 N -3.565705 0.025573 0.867781 0 VAL=4 M V30 3 C -2.820446 1.256557 0.365858 0 M V30 4 C -2.773937 1.051215 -1.164748 0 M V30 5 C -2.813901 -0.500636 -1.351551 0 M V30 6 C -2.900538 -1.083872 0.110271 0 M V30 7 C -1.528776 -1.374181 0.777021 0 M V30 8 C -0.837693 -0.113167 1.311743 0 M V30 9 N 0.590230 -0.178927 1.041833 0 M V30 10 N 1.307802 -0.575157 2.093038 0 VAL=2 M V30 11 N 2.568694 -0.512981 2.021439 0 M V30 12 C 3.280508 -0.242466 0.850158 0 VAL=3 M V30 13 C 4.638425 -0.416906 0.767559 0 VAL=3 M V30 14 C 5.277221 -0.031601 -0.388549 0 VAL=3 M V30 15 N 6.796033 -0.335052 -0.531586 0 M V30 16 O 7.397837 -0.749536 0.562679 0 VAL=1 M V30 17 O 7.239502 -0.056129 -1.710891 0 VAL=1 M V30 18 C 4.543669 0.383613 -1.566274 0 VAL=3 M V30 19 Cl 5.150804 0.697146 -3.135938 0 M V30 20 C 3.161534 0.474389 -1.467158 0 VAL=3 M V30 21 C 2.541908 0.211330 -0.285098 0 VAL=3 M V30 22 C 1.095341 0.048855 -0.265299 0 VAL=3 M V30 23 O 0.267340 0.159027 -1.104222 0 VAL=1 M V30 24 C -1.447701 1.265687 0.873689 0 M V30 25 H -5.381971 0.346208 -0.310590 0 M V30 26 H -5.426266 -1.005947 0.867703 0 M V30 27 H -5.403735 0.764389 1.487935 0 M V30 28 H -3.345180 -0.199636 1.820847 0 M V30 29 H -3.343312 2.163106 0.680696 0 M V30 30 H -3.555069 1.644677 -1.571572 0 M V30 31 H -1.853542 1.353051 -1.660759 0 M V30 32 H -3.818869 -0.781835 -1.804950 0 M V30 33 H -2.005772 -0.882781 -1.903626 0 M V30 34 H -3.518820 -1.983990 0.052284 0 M V30 35 H -1.692021 -2.106577 1.557171 0 M V30 36 H -0.937709 -1.785246 -0.076276 0 M V30 37 H -0.835284 -0.107139 2.472829 0 M V30 38 H 3.016225 -0.838238 2.919859 0 M V30 39 H 5.278755 -0.813016 1.598537 0 M V30 40 H 2.577950 0.782424 -2.351207 0 M V30 41 H -0.717859 1.704240 0.128844 0 M V30 42 H -1.410841 1.804386 1.878101 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 38 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 41 M V30 45 1 24 42 M V30 END BOND M V30 END CTAB M END [\V3000]

edb31dc4545cd0bcb884d15b27fb30a2d0c3d30b9829e10f316c05ccd33e183b

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.302 -1.442 0.309 N -3.792 -0.057 0.166 C -2.976 0.279 -1.044 C -2.680 1.763 -0.800 C -2.662 1.914 0.730 C -2.947 0.507 1.266 C -1.687 -0.342 1.489 C -1.099 -1.025 0.227 N 0.383 -0.856 0.193 N 1.124 -1.969 0.271 N 2.440 -1.940 0.260 C 3.151 -0.805 0.131 C 4.567 -0.815 0.100 C 5.245 0.367 -0.035 N 6.765 0.256 -0.092 O 7.329 1.166 -0.591 O 7.200 -0.744 0.363 C 4.578 1.630 -0.136 Cl 5.377 3.078 -0.251 C 3.155 1.611 -0.111 C 2.454 0.432 0.019 C 0.982 0.428 0.051 O 0.277 1.389 -0.026 C -1.721 -0.601 -1.129 H -4.903 -1.489 1.216 H -3.483 -2.152 0.369 H -4.925 -1.664 -0.557 H -4.625 0.541 0.118 H -3.586 0.112 -1.938 H -1.732 2.056 -1.251 H -3.466 2.378 -1.242 H -1.705 2.289 1.094 H -3.441 2.604 1.062 H -3.533 0.519 2.191 H -0.938 0.308 1.945 H -1.909 -1.128 2.216 H -1.245 -2.107 0.336 H 0.660 -2.866 0.393 H 2.878 -2.859 0.344 H 5.126 -1.745 0.182 H 2.610 2.547 -0.189 H -1.960 -1.513 -1.682 H -0.985 -0.055 -1.723[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.3018 -1.4417 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 -0.0572 0.1661 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9764 0.2793 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 1.7630 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 1.9141 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 0.5069 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 -0.3419 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 -1.0254 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 -0.8561 0.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 -1.9691 0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 -1.9400 0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 -0.8052 0.1314 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5669 -0.8148 0.0999 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2450 0.3675 -0.0354 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7654 0.2563 -0.0921 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3287 1.1659 -0.5915 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2003 -0.7438 0.3628 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5781 1.6304 -0.1358 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3773 3.0778 -0.2509 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 1.6108 -0.1109 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4539 0.4319 0.0189 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9824 0.4280 0.0515 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2768 1.3888 -0.0258 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7206 -0.6007 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9032 -1.4893 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -2.1524 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 -1.6645 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6249 0.5411 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 0.1124 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 2.0557 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 2.3782 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 2.2889 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 2.6041 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 0.5185 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 0.3084 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 -1.1280 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -2.1069 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -2.8664 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -2.8594 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 -1.7450 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 2.5473 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -1.5133 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -0.0545 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 38 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.301756 -1.441708 0.309001 0 M V30 2 N -3.792214 -0.057238 0.166102 0 VAL=4 M V30 3 C -2.976389 0.279310 -1.043665 0 M V30 4 C -2.679850 1.763010 -0.799945 0 M V30 5 C -2.661924 1.914069 0.730452 0 M V30 6 C -2.947142 0.506873 1.266102 0 M V30 7 C -1.686756 -0.341866 1.489460 0 M V30 8 C -1.098837 -1.025431 0.227084 0 M V30 9 N 0.382731 -0.856134 0.192951 0 M V30 10 N 1.124403 -1.969064 0.270871 0 M V30 11 N 2.440142 -1.939957 0.260451 0 M V30 12 C 3.151375 -0.805215 0.131394 0 VAL=3 M V30 13 C 4.566896 -0.814771 0.099885 0 VAL=3 M V30 14 C 5.245027 0.367482 -0.035355 0 VAL=3 M V30 15 N 6.765408 0.256277 -0.092070 0 M V30 16 O 7.328743 1.165930 -0.591453 0 VAL=1 M V30 17 O 7.200272 -0.743776 0.362793 0 VAL=1 M V30 18 C 4.578104 1.630434 -0.135802 0 VAL=3 M V30 19 Cl 5.377304 3.077798 -0.250888 0 M V30 20 C 3.155300 1.610832 -0.110909 0 VAL=3 M V30 21 C 2.453922 0.431939 0.018919 0 VAL=3 M V30 22 C 0.982383 0.428043 0.051473 0 VAL=3 M V30 23 O 0.276840 1.388796 -0.025766 0 VAL=1 M V30 24 C -1.720567 -0.600691 -1.129228 0 M V30 25 H -4.903164 -1.489308 1.216489 0 M V30 26 H -3.482771 -2.152399 0.369314 0 M V30 27 H -4.924681 -1.664479 -0.556915 0 M V30 28 H -4.624874 0.541133 0.117678 0 M V30 29 H -3.585588 0.112421 -1.937876 0 M V30 30 H -1.731953 2.055716 -1.251210 0 M V30 31 H -3.466269 2.378184 -1.242153 0 M V30 32 H -1.705185 2.288864 1.093715 0 M V30 33 H -3.440590 2.604135 1.062052 0 M V30 34 H -3.532997 0.518523 2.190879 0 M V30 35 H -0.937790 0.308384 1.944883 0 M V30 36 H -1.909370 -1.127963 2.216142 0 M V30 37 H -1.245022 -2.106903 0.335977 0 M V30 38 H 0.659512 -2.866434 0.393071 0 M V30 39 H 2.877528 -2.859352 0.343502 0 M V30 40 H 5.125509 -1.744994 0.182257 0 M V30 41 H 2.609788 2.547345 -0.188895 0 M V30 42 H -1.960392 -1.513269 -1.681741 0 M V30 43 H -0.985104 -0.054547 -1.722522 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 10 38 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 12 13 M V30 32 1 12 21 M V30 33 1 13 14 M V30 34 1 13 40 M V30 35 1 14 15 M V30 36 1 14 18 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 18 19 M V30 40 1 18 20 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 22 23 M V30 45 1 24 42 M V30 46 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

a86dc659cfac89b19ee7875304bba1327e7195b05fbd81572c0217e6740fafc5

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.373 -1.548 -0.106 N -3.828 -0.214 0.316 C -3.194 0.451 -0.870 C -3.064 1.787 -0.322 C -2.804 1.705 1.190 C -2.949 0.114 1.437 C -1.513 -0.603 1.319 C -1.066 -0.989 -0.131 N 0.405 -0.686 -0.217 N 1.151 -1.868 0.016 N 2.445 -1.772 0.333 C 3.130 -0.674 0.477 C 4.511 -0.661 0.662 C 5.254 0.384 0.229 N 6.873 0.166 0.147 O 7.436 1.105 -0.277 O 7.282 -0.792 0.687 C 4.682 1.574 -0.302 Cl 5.486 2.901 -0.869 C 3.221 1.625 -0.241 C 2.434 0.493 0.142 C 0.967 0.625 -0.026 O 0.374 1.666 0.029 C -1.926 -0.342 -1.272 H -4.990 -1.812 0.742 H -3.598 -2.276 -0.112 H -4.991 -1.383 -0.940 H -4.677 0.301 0.535 H -4.017 0.443 -1.580 H -2.269 2.405 -0.666 H -3.977 2.407 -0.432 H -1.772 1.935 1.514 H -3.513 2.417 1.703 H -3.419 0.008 2.379 H -0.825 0.175 1.690 H -1.413 -1.507 1.911 H -1.109 -2.045 -0.308 H 0.771 -2.720 -0.407 H 2.890 -2.617 0.625 H 5.169 -1.539 0.956 H 2.854 2.547 -0.653 H -2.216 -0.974 -2.119 H -1.257 0.467 -1.668[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.3727 -1.5481 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 -0.2136 0.3160 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.1942 0.4515 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 1.7868 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 1.7045 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9494 0.1136 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -0.6026 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 -0.9893 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -0.6856 -0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.8682 0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 -1.7720 0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 -0.6743 0.4768 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5108 -0.6611 0.6619 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2541 0.3837 0.2295 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8729 0.1657 0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4359 1.1049 -0.2773 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2822 -0.7919 0.6869 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6817 1.5740 -0.3023 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4863 2.9005 -0.8694 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 1.6247 -0.2409 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4339 0.4927 0.1417 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9672 0.6245 -0.0256 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3738 1.6664 0.0291 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.9257 -0.3424 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9899 -1.8117 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -2.2765 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9912 -1.3832 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 0.3009 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 0.4429 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 2.4048 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 2.4065 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 1.9347 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 2.4172 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 0.0077 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 0.1751 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 -1.5067 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -2.0452 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 -2.7198 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -2.6171 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 -1.5389 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 2.5473 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 -0.9740 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 0.4671 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 38 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.372742 -1.548063 -0.106098 0 M V30 2 N -3.828244 -0.213594 0.316005 0 VAL=4 M V30 3 C -3.194199 0.451498 -0.870329 0 M V30 4 C -3.063532 1.786809 -0.321845 0 M V30 5 C -2.803663 1.704545 1.189873 0 M V30 6 C -2.949429 0.113632 1.436879 0 M V30 7 C -1.513113 -0.602636 1.319051 0 M V30 8 C -1.065650 -0.989325 -0.131210 0 M V30 9 N 0.405295 -0.685618 -0.217347 0 M V30 10 N 1.151123 -1.868184 0.015666 0 M V30 11 N 2.444887 -1.771986 0.333034 0 M V30 12 C 3.130022 -0.674290 0.476780 0 VAL=3 M V30 13 C 4.510819 -0.661126 0.661948 0 VAL=3 M V30 14 C 5.254127 0.383717 0.229494 0 VAL=3 M V30 15 N 6.872861 0.165744 0.147133 0 M V30 16 O 7.435907 1.104887 -0.277328 0 VAL=1 M V30 17 O 7.282154 -0.791912 0.686922 0 VAL=1 M V30 18 C 4.681681 1.573998 -0.302258 0 VAL=3 M V30 19 Cl 5.486330 2.900541 -0.869434 0 M V30 20 C 3.221332 1.624750 -0.240890 0 VAL=3 M V30 21 C 2.433878 0.492706 0.141724 0 VAL=3 M V30 22 C 0.967186 0.624529 -0.025552 0 VAL=3 M V30 23 O 0.373755 1.666435 0.029146 0 VAL=1 M V30 24 C -1.925734 -0.342369 -1.272210 0 M V30 25 H -4.989875 -1.811688 0.741608 0 M V30 26 H -3.597983 -2.276472 -0.111940 0 M V30 27 H -4.991153 -1.383166 -0.940195 0 M V30 28 H -4.677004 0.300893 0.534731 0 M V30 29 H -4.017124 0.442917 -1.580339 0 M V30 30 H -2.269209 2.404791 -0.666348 0 M V30 31 H -3.977110 2.406528 -0.432487 0 M V30 32 H -1.771999 1.934743 1.513694 0 M V30 33 H -3.512602 2.417215 1.702747 0 M V30 34 H -3.418927 0.007655 2.378506 0 M V30 35 H -0.824822 0.175118 1.689756 0 M V30 36 H -1.413277 -1.506685 1.910622 0 M V30 37 H -1.109281 -2.045229 -0.307932 0 M V30 38 H 0.771084 -2.719786 -0.407065 0 M V30 39 H 2.890127 -2.617139 0.624621 0 M V30 40 H 5.169496 -1.538856 0.956237 0 M V30 41 H 2.854391 2.547347 -0.653432 0 M V30 42 H -2.215763 -0.973965 -2.118814 0 M V30 43 H -1.256972 0.467126 -1.667594 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 10 38 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 12 13 M V30 32 1 12 21 M V30 33 1 13 14 M V30 34 1 13 40 M V30 35 1 14 15 M V30 36 1 14 18 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 18 19 M V30 40 1 18 20 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 22 23 M V30 45 1 24 42 M V30 46 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

cdec331626ef25c9813376e91509ce660a09003cdb6e215fefdff5e0d162a0da

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.117 -1.845 -0.376 N -3.751 -0.426 -0.243 C -2.879 0.178 -1.249 C -3.180 1.628 -0.975 C -3.179 1.711 0.484 C -3.219 0.209 1.000 C -1.898 -0.340 1.529 C -1.011 -0.872 0.360 N 0.346 -0.514 0.546 N 1.005 -1.606 1.030 N 2.341 -1.709 0.797 C 3.069 -0.708 0.257 C 4.488 -0.841 0.040 C 5.354 0.277 0.075 N 6.915 0.056 -0.670 O 7.431 1.117 -0.801 O 7.127 -1.030 -0.879 C 4.790 1.563 0.167 Cl 5.570 2.921 -0.271 C 3.378 1.682 0.374 C 2.458 0.662 0.364 C 1.015 0.748 0.550 O 0.335 1.799 0.538 C -1.467 -0.213 -0.991 H -4.843 -2.183 0.313 H -3.165 -2.377 -0.256 H -4.690 -1.856 -1.250 H -4.674 0.064 -0.296 H -3.158 -0.098 -2.267 H -2.636 2.335 -1.648 H -4.225 1.812 -1.329 H -2.322 2.102 0.921 H -4.015 2.318 0.884 H -3.929 0.155 1.822 H -1.362 0.475 2.025 H -2.129 -1.111 2.250 H -1.042 -1.959 0.244 H 0.630 -2.036 1.882 H 2.708 -2.544 1.291 H 4.830 -1.839 -0.218 H 2.994 2.666 0.571 H -1.056 -0.844 -1.765 H -0.900 0.672 -1.131[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.1174 -1.8453 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 -0.4259 -0.2435 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8789 0.1777 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 1.6276 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 1.7111 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 0.2088 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -0.3395 1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 -0.8719 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 -0.5139 0.5464 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -1.6056 1.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 -1.7086 0.7970 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 -0.7076 0.2571 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4876 -0.8406 0.0397 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3540 0.2769 0.0746 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9152 0.0563 -0.6697 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4311 1.1168 -0.8007 O 0 0 0 0 0 1 0 0 0 0 0 0 7.1270 -1.0303 -0.8785 O 0 0 0 0 0 1 0 0 0 0 0 0 4.7902 1.5630 0.1670 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5702 2.9208 -0.2710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 1.6819 0.3739 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4578 0.6617 0.3636 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0155 0.7480 0.5496 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3353 1.7991 0.5377 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4672 -0.2133 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 -2.1833 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 -2.3773 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -1.8562 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6742 0.0639 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 -0.0984 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 2.3349 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 1.8125 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 2.1023 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 2.3179 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9292 0.1547 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 0.4749 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -1.1109 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 -1.9591 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 -2.0356 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 -2.5437 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8304 -1.8394 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 2.6664 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 -0.8442 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 0.6715 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 38 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.117355 -1.845284 -0.375954 0 M V30 2 N -3.751045 -0.425945 -0.243464 0 VAL=4 M V30 3 C -2.878866 0.177696 -1.248830 0 M V30 4 C -3.180278 1.627641 -0.975303 0 M V30 5 C -3.179028 1.711106 0.484007 0 M V30 6 C -3.219096 0.208816 1.000101 0 M V30 7 C -1.897968 -0.339532 1.529258 0 M V30 8 C -1.011477 -0.871867 0.359884 0 M V30 9 N 0.346324 -0.513942 0.546446 0 M V30 10 N 1.005414 -1.605612 1.030373 0 M V30 11 N 2.341146 -1.708552 0.796967 0 M V30 12 C 3.068723 -0.707596 0.257114 0 VAL=3 M V30 13 C 4.487557 -0.840633 0.039696 0 VAL=3 M V30 14 C 5.353979 0.276889 0.074606 0 VAL=3 M V30 15 N 6.915153 0.056291 -0.669702 0 M V30 16 O 7.431087 1.116818 -0.800744 0 VAL=1 M V30 17 O 7.127038 -1.030267 -0.878518 0 VAL=1 M V30 18 C 4.790233 1.563030 0.167035 0 VAL=3 M V30 19 Cl 5.570249 2.920841 -0.270982 0 M V30 20 C 3.378016 1.681889 0.373903 0 VAL=3 M V30 21 C 2.457787 0.661687 0.363646 0 VAL=3 M V30 22 C 1.015453 0.747990 0.549604 0 VAL=3 M V30 23 O 0.335320 1.799099 0.537696 0 VAL=1 M V30 24 C -1.467178 -0.213265 -0.990643 0 M V30 25 H -4.842875 -2.183317 0.312691 0 M V30 26 H -3.164809 -2.377316 -0.255926 0 M V30 27 H -4.690402 -1.856207 -1.249785 0 M V30 28 H -4.674243 0.063875 -0.295845 0 M V30 29 H -3.158339 -0.098436 -2.266544 0 M V30 30 H -2.636345 2.334885 -1.647882 0 M V30 31 H -4.224881 1.812475 -1.329355 0 M V30 32 H -2.322442 2.102290 0.920894 0 M V30 33 H -4.015147 2.317949 0.884184 0 M V30 34 H -3.929201 0.154675 1.821888 0 M V30 35 H -1.361725 0.474936 2.025266 0 M V30 36 H -2.128556 -1.110917 2.250274 0 M V30 37 H -1.042485 -1.959110 0.243859 0 M V30 38 H 0.629502 -2.035599 1.882452 0 M V30 39 H 2.708245 -2.543687 1.290634 0 M V30 40 H 4.830412 -1.839368 -0.217868 0 M V30 41 H 2.993781 2.666395 0.571041 0 M V30 42 H -1.056355 -0.844233 -1.765332 0 M V30 43 H -0.899529 0.671549 -1.130946 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 10 38 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 12 13 M V30 32 1 12 21 M V30 33 1 13 14 M V30 34 1 13 40 M V30 35 1 14 15 M V30 36 1 14 18 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 18 19 M V30 40 1 18 20 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 22 23 M V30 45 1 24 42 M V30 46 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

7249e56638862ffb9980bcadf02201de99d69f0c274fb0db0b04753a4592273a

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.515 -1.311 -0.333 N -3.703 -0.053 -0.127 C -2.593 0.291 -1.116 C -2.325 1.740 -0.702 C -2.782 1.885 0.830 C -3.088 0.441 1.243 C -1.981 -0.493 1.728 C -1.035 -1.026 0.523 N 0.488 -0.870 0.574 N 1.259 -1.994 0.571 N 2.545 -1.971 0.326 C 3.141 -0.848 0.008 C 4.388 -0.792 -0.555 C 5.136 0.414 -0.686 N 6.650 0.225 -0.112 O 7.335 1.160 -0.080 O 6.717 -0.779 0.469 C 4.571 1.679 -0.448 Cl 5.316 3.155 -0.525 C 3.095 1.572 -0.199 C 2.474 0.398 0.160 C 1.041 0.405 0.451 O 0.431 1.450 0.500 C -1.288 -0.611 -0.920 H -5.339 -1.243 0.384 H -3.846 -2.170 -0.280 H -4.868 -1.387 -1.390 H -4.411 0.708 -0.208 H -2.919 0.234 -2.147 H -1.247 1.875 -0.737 H -2.958 2.342 -1.245 H -1.989 2.302 1.397 H -3.497 2.685 0.994 H -3.963 0.418 1.903 H -1.296 0.170 2.361 H -2.319 -1.356 2.267 H -1.172 -2.114 0.510 H 0.819 -2.898 0.620 H 2.956 -2.839 0.574 H 5.011 -1.665 -0.759 H 2.477 2.417 -0.190 H -1.355 -1.544 -1.498 H -0.522 0.040 -1.310[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.5154 -1.3113 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 -0.0532 -0.1270 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.5933 0.2915 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 1.7399 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 1.8850 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 0.4409 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -0.4930 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 -1.0265 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 -0.8700 0.5735 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -1.9942 0.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -1.9710 0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 -0.8484 0.0077 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3884 -0.7923 -0.5554 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1361 0.4139 -0.6855 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6500 0.2254 -0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 1.1604 -0.0800 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7170 -0.7794 0.4687 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5708 1.6789 -0.4476 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3160 3.1552 -0.5252 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 1.5716 -0.1987 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4745 0.3980 0.1596 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0411 0.4054 0.4513 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4313 1.4505 0.5004 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.2877 -0.6109 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3388 -1.2434 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 -2.1695 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8677 -1.3875 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4105 0.7082 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9188 0.2339 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 1.8748 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 2.3418 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 2.3020 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 2.6850 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 0.4181 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 0.1701 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -1.3563 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 -2.1139 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -2.8984 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -2.8394 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0108 -1.6651 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 2.4175 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -1.5435 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 0.0401 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 38 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.515357 -1.311280 -0.332879 0 M V30 2 N -3.703308 -0.053199 -0.126963 0 VAL=4 M V30 3 C -2.593309 0.291472 -1.115591 0 M V30 4 C -2.325051 1.739880 -0.702222 0 M V30 5 C -2.781730 1.885030 0.830319 0 M V30 6 C -3.088171 0.440903 1.243230 0 M V30 7 C -1.981030 -0.493045 1.728367 0 M V30 8 C -1.034864 -1.026477 0.523330 0 M V30 9 N 0.488086 -0.870017 0.573546 0 M V30 10 N 1.258824 -1.994198 0.571404 0 M V30 11 N 2.544570 -1.970959 0.326375 0 M V30 12 C 3.141156 -0.848416 0.007650 0 VAL=3 M V30 13 C 4.388376 -0.792306 -0.555370 0 VAL=3 M V30 14 C 5.136121 0.413872 -0.685508 0 VAL=3 M V30 15 N 6.650037 0.225355 -0.111629 0 M V30 16 O 7.334752 1.160387 -0.079979 0 VAL=1 M V30 17 O 6.716980 -0.779358 0.468727 0 VAL=1 M V30 18 C 4.570757 1.678923 -0.447642 0 VAL=3 M V30 19 Cl 5.315986 3.155213 -0.525172 0 M V30 20 C 3.094582 1.571643 -0.198651 0 VAL=3 M V30 21 C 2.474495 0.398026 0.159645 0 VAL=3 M V30 22 C 1.041096 0.405363 0.451299 0 VAL=3 M V30 23 O 0.431335 1.450483 0.500390 0 VAL=1 M V30 24 C -1.287740 -0.610914 -0.919988 0 M V30 25 H -5.338760 -1.243369 0.383518 0 M V30 26 H -3.845574 -2.169529 -0.280032 0 M V30 27 H -4.867745 -1.387477 -1.390496 0 M V30 28 H -4.410517 0.708221 -0.207848 0 M V30 29 H -2.918801 0.233934 -2.146519 0 M V30 30 H -1.246593 1.874759 -0.736581 0 M V30 31 H -2.958349 2.341800 -1.245183 0 M V30 32 H -1.989107 2.301957 1.397224 0 M V30 33 H -3.497374 2.685025 0.994389 0 M V30 34 H -3.963452 0.418146 1.903135 0 M V30 35 H -1.296494 0.170099 2.360587 0 M V30 36 H -2.318942 -1.356265 2.267335 0 M V30 37 H -1.172109 -2.113877 0.510192 0 M V30 38 H 0.819067 -2.898423 0.619800 0 M V30 39 H 2.956019 -2.839407 0.573998 0 M V30 40 H 5.010807 -1.665085 -0.759412 0 M V30 41 H 2.476631 2.417453 -0.189655 0 M V30 42 H -1.354638 -1.543517 -1.498155 0 M V30 43 H -0.521822 0.040097 -1.309706 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 10 38 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 12 13 M V30 32 1 12 21 M V30 33 1 13 14 M V30 34 1 13 40 M V30 35 1 14 15 M V30 36 1 14 18 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 18 19 M V30 40 1 18 20 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 22 23 M V30 45 1 24 42 M V30 46 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

663647fe4887e50019c15731b2bc7c746d0ed0bc38befeb46b262b370b4a530b

[H].[H].[H].[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])[H])NN2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.261 -1.599 0.175 N -3.819 -0.149 0.205 C -3.113 0.416 -1.011 C -2.910 1.907 -0.571 C -2.778 1.911 0.959 C -2.991 0.371 1.331 C -1.649 -0.419 1.418 C -1.141 -0.974 0.016 N 0.337 -0.890 -0.247 N 1.158 -1.843 0.973 N 2.426 -1.903 0.172 C 3.176 -0.791 0.123 C 4.596 -0.888 0.111 C 5.279 0.306 -0.024 N 6.810 0.300 -0.032 O 7.299 1.046 -0.872 O 7.350 -0.461 0.816 C 4.614 1.544 -0.168 Cl 5.479 2.975 -0.332 C 3.154 1.606 -0.103 C 2.459 0.414 -0.021 C 0.961 0.410 -0.038 O 0.289 1.388 -0.103 C -1.758 -0.340 -1.238 H -4.532 -1.920 1.280 H -3.390 -2.308 -0.236 H -5.101 -1.669 -0.526 H -4.731 0.335 0.267 H -3.663 0.394 -1.961 H -2.014 2.284 -1.056 H -3.762 2.508 -0.872 H -1.765 2.295 1.234 H -3.537 2.540 1.402 H -3.614 0.278 2.222 H -0.890 0.313 1.725 H -1.724 -1.277 2.105 H -1.370 -2.087 0.040 H 0.576 -2.895 -0.728 H 2.910 -2.767 0.730 H 5.177 -1.822 0.223 H 2.627 2.566 -0.309 H -1.810 -1.174 -2.080 H -1.107 0.444 -1.709[\XYZ]

[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -4.2608 -1.5986 0.1754 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8191 -0.1488 0.2049 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.1127 0.4162 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 1.9069 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 1.9108 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 0.3706 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -0.4187 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 -0.9738 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 -0.8904 -0.2466 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 -1.8430 0.9727 N 0 0 0 0 0 2 0 0 0 0 0 0 2.4261 -1.9034 0.1722 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -0.7910 0.1231 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5956 -0.8881 0.1106 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2793 0.3058 -0.0243 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8099 0.3004 -0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 1.0461 -0.8719 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3504 -0.4610 0.8164 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6144 1.5445 -0.1680 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4792 2.9750 -0.3325 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 1.6055 -0.1034 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4590 0.4141 -0.0210 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9608 0.4098 -0.0380 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2890 1.3875 -0.1026 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7583 -0.3404 -1.2384 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5322 -1.9198 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 -2.3082 -0.2364 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.1014 -1.6686 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 0.3355 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6635 0.3940 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 2.2845 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7622 2.5084 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 2.2952 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 2.5396 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 0.2778 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 0.3134 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -1.2772 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -2.0870 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -2.8947 -0.7277 H 0 0 0 0 0 15 0 0 0 0 0 0 2.9097 -2.7671 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1768 -1.8220 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 2.5659 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 -1.1743 -2.0801 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.1070 0.4442 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.260765 -1.598631 0.175351 0 VAL=3 M V30 2 N -3.819144 -0.148754 0.204896 0 VAL=4 M V30 3 C -3.112729 0.416201 -1.010815 0 M V30 4 C -2.910403 1.906940 -0.571406 0 M V30 5 C -2.777746 1.910761 0.958913 0 M V30 6 C -2.991242 0.370573 1.331213 0 M V30 7 C -1.649013 -0.418718 1.417913 0 M V30 8 C -1.141210 -0.973790 0.016008 0 M V30 9 N 0.336934 -0.890412 -0.246595 0 M V30 10 N 1.158309 -1.842979 0.972749 0 VAL=2 M V30 11 N 2.426116 -1.903395 0.172241 0 M V30 12 C 3.175921 -0.791045 0.123147 0 VAL=3 M V30 13 C 4.595551 -0.888055 0.110622 0 VAL=3 M V30 14 C 5.279338 0.305756 -0.024329 0 VAL=3 M V30 15 N 6.809921 0.300398 -0.031900 0 M V30 16 O 7.299493 1.046119 -0.871917 0 VAL=1 M V30 17 O 7.350440 -0.460968 0.816438 0 VAL=1 M V30 18 C 4.614442 1.544499 -0.167954 0 VAL=3 M V30 19 Cl 5.479250 2.975016 -0.332487 0 M V30 20 C 3.154383 1.605521 -0.103407 0 VAL=3 M V30 21 C 2.458997 0.414149 -0.020999 0 VAL=3 M V30 22 C 0.960789 0.409849 -0.037970 0 VAL=3 M V30 23 O 0.289022 1.387533 -0.102578 0 VAL=1 M V30 24 C -1.758262 -0.340373 -1.238361 0 VAL=3 M V30 25 H -4.532209 -1.919836 1.279699 0 M V30 26 H -3.390444 -2.308183 -0.236442 0 VAL=-1 M V30 27 H -5.101437 -1.668636 -0.525882 0 M V30 28 H -4.730933 0.335454 0.267071 0 M V30 29 H -3.663467 0.394042 -1.961487 0 M V30 30 H -2.013836 2.284484 -1.055516 0 M V30 31 H -3.762221 2.508411 -0.871568 0 M V30 32 H -1.764533 2.295182 1.234274 0 M V30 33 H -3.536540 2.539575 1.401896 0 M V30 34 H -3.613525 0.277782 2.221693 0 M V30 35 H -0.890139 0.313429 1.725441 0 M V30 36 H -1.723913 -1.277178 2.104943 0 M V30 37 H -1.369666 -2.087046 0.040297 0 M V30 38 H 0.575541 -2.894714 -0.727706 0 VAL=-1 M V30 39 H 2.909723 -2.767119 0.730452 0 M V30 40 H 5.176773 -1.821993 0.222802 0 M V30 41 H 2.627184 2.565921 -0.309091 0 M V30 42 H -1.810081 -1.174320 -2.080143 0 VAL=-1 M V30 43 H -1.107011 0.444246 -1.708627 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 27 M V30 4 1 2 3 M V30 5 1 2 6 M V30 6 1 2 28 M V30 7 1 3 4 M V30 8 1 3 24 M V30 9 1 3 29 M V30 10 1 4 5 M V30 11 1 4 30 M V30 12 1 4 31 M V30 13 1 5 6 M V30 14 1 5 32 M V30 15 1 5 33 M V30 16 1 6 7 M V30 17 1 6 34 M V30 18 1 7 8 M V30 19 1 7 35 M V30 20 1 7 36 M V30 21 1 8 9 M V30 22 1 8 24 M V30 23 1 8 37 M V30 24 1 9 10 M V30 25 1 9 22 M V30 26 1 10 11 M V30 27 1 11 12 M V30 28 1 11 39 M V30 29 1 12 13 M V30 30 1 12 21 M V30 31 1 13 14 M V30 32 1 13 40 M V30 33 1 14 15 M V30 34 1 14 18 M V30 35 1 15 16 M V30 36 1 15 17 M V30 37 1 18 19 M V30 38 1 18 20 M V30 39 1 20 21 M V30 40 1 20 41 M V30 41 1 21 22 M V30 42 1 22 23 M V30 43 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

46123673fd79163b3bdd1cc73ac5f4c49a70928373dfa19370cc59da45fa4a29

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.246 -1.477 0.419 N -3.810 -0.075 0.239 C -3.043 0.282 -1.014 C -2.767 1.776 -0.796 C -2.699 1.924 0.745 C -2.913 0.511 1.299 C -1.631 -0.302 1.462 C -1.090 -1.007 0.200 N 0.394 -0.863 0.090 N 1.141 -1.955 0.290 N 2.448 -1.959 0.142 C 3.161 -0.807 0.104 C 4.561 -0.809 0.127 C 5.244 0.368 0.007 N 6.772 0.249 -0.021 O 7.337 1.128 -0.571 O 7.191 -0.727 0.474 C 4.583 1.629 -0.127 Cl 5.397 3.078 -0.241 C 3.159 1.614 -0.131 C 2.462 0.431 -0.041 C 0.987 0.415 -0.049 O 0.267 1.372 -0.137 C -1.770 -0.557 -1.139 H -4.823 -1.567 1.349 H -3.370 -2.140 0.431 H -4.895 -1.750 -0.412 H -4.665 0.480 0.233 H -3.689 0.131 -1.876 H -1.836 2.081 -1.305 H -3.581 2.392 -1.206 H -1.744 2.344 1.064 H -3.490 2.584 1.098 H -3.438 0.517 2.257 H -0.899 0.382 1.882 H -1.824 -1.060 2.230 H -1.229 -2.100 0.294 H 0.666 -2.884 0.200 H 2.867 -2.876 0.276 H 5.108 -1.736 0.196 H 2.615 2.539 -0.237 H -2.010 -1.471 -1.681 H -1.051 -0.033 -1.763[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.2459 -1.4773 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 -0.0748 0.2393 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0432 0.2822 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 1.7760 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 1.9244 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 0.5107 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 -0.3020 1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -1.0073 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 -0.8635 0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -1.9548 0.2899 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -1.9594 0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -0.8073 0.1038 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5610 -0.8094 0.1271 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2443 0.3683 0.0069 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7719 0.2490 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3368 1.1276 -0.5708 O 0 0 0 0 0 1 0 0 0 0 0 0 7.1908 -0.7271 0.4740 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5829 1.6290 -0.1275 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3966 3.0785 -0.2407 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 1.6144 -0.1305 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4618 0.4306 -0.0410 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9874 0.4148 -0.0492 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2671 1.3725 -0.1369 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7695 -0.5575 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8233 -1.5666 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 -2.1401 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 -1.7504 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6650 0.4801 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 0.1305 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 2.0811 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 2.3922 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 2.3436 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 2.5836 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 0.5175 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 0.3822 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 -1.0601 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -2.0996 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -2.8842 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -2.8759 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 -1.7361 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 2.5390 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -1.4713 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0512 -0.0327 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 38 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.245949 -1.477275 0.419465 0 M V30 2 N -3.809801 -0.074767 0.239344 0 VAL=4 M V30 3 C -3.043231 0.282221 -1.014301 0 M V30 4 C -2.767247 1.775984 -0.795748 0 M V30 5 C -2.699070 1.924399 0.745482 0 M V30 6 C -2.913228 0.510683 1.299488 0 M V30 7 C -1.630603 -0.302029 1.461640 0 M V30 8 C -1.089680 -1.007289 0.199678 0 M V30 9 N 0.393872 -0.863493 0.089870 0 M V30 10 N 1.140880 -1.954770 0.289947 0 M V30 11 N 2.448272 -1.959382 0.142033 0 M V30 12 C 3.161324 -0.807300 0.103849 0 VAL=3 M V30 13 C 4.560981 -0.809441 0.127100 0 VAL=3 M V30 14 C 5.244309 0.368266 0.006851 0 VAL=3 M V30 15 N 6.771891 0.248964 -0.020792 0 M V30 16 O 7.336794 1.127628 -0.570830 0 VAL=1 M V30 17 O 7.190829 -0.727127 0.473962 0 VAL=1 M V30 18 C 4.582937 1.628985 -0.127480 0 VAL=3 M V30 19 Cl 5.396597 3.078489 -0.240722 0 M V30 20 C 3.159110 1.614429 -0.130541 0 VAL=3 M V30 21 C 2.461780 0.430598 -0.040978 0 VAL=3 M V30 22 C 0.987388 0.414766 -0.049241 0 VAL=3 M V30 23 O 0.267140 1.372487 -0.136944 0 VAL=1 M V30 24 C -1.769526 -0.557482 -1.138537 0 M V30 25 H -4.823323 -1.566588 1.348890 0 M V30 26 H -3.370160 -2.140131 0.431120 0 M V30 27 H -4.895084 -1.750395 -0.412125 0 M V30 28 H -4.665045 0.480115 0.232739 0 M V30 29 H -3.688703 0.130517 -1.875556 0 M V30 30 H -1.836211 2.081086 -1.304936 0 M V30 31 H -3.580554 2.392201 -1.205550 0 M V30 32 H -1.744132 2.343641 1.063644 0 M V30 33 H -3.490419 2.583629 1.097864 0 M V30 34 H -3.437603 0.517459 2.257233 0 M V30 35 H -0.898537 0.382195 1.881668 0 M V30 36 H -1.824113 -1.060064 2.229537 0 M V30 37 H -1.228787 -2.099552 0.294301 0 M V30 38 H 0.665574 -2.884217 0.200388 0 M V30 39 H 2.867233 -2.875858 0.275925 0 M V30 40 H 5.108423 -1.736091 0.196024 0 M V30 41 H 2.615035 2.539014 -0.237137 0 M V30 42 H -2.010047 -1.471284 -1.681473 0 M V30 43 H -1.051153 -0.032707 -1.762584 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 10 38 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 12 13 M V30 32 1 12 21 M V30 33 1 13 14 M V30 34 1 13 40 M V30 35 1 14 15 M V30 36 1 14 18 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 18 19 M V30 40 1 18 20 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 22 23 M V30 45 1 24 42 M V30 46 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

af165d51b4647b6e271212c620b1c761d0996b216743c3a6ec24fc9e1d614939

[H].[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.378 -1.568 0.300 N -3.864 -0.202 0.151 C -3.087 0.154 -1.071 C -2.859 1.695 -0.889 C -2.760 1.885 0.665 C -3.012 0.464 1.262 C -1.758 -0.354 1.486 C -1.100 -0.977 0.201 N 0.391 -0.752 0.015 N 1.148 -1.764 1.235 N 2.428 -1.863 0.254 C 3.150 -0.690 0.165 C 4.538 -0.802 0.050 C 5.284 0.339 -0.120 N 6.808 0.138 -0.289 O 7.386 1.146 -0.551 O 7.237 -0.950 -0.069 C 4.636 1.618 -0.078 Cl 5.436 3.079 -0.038 C 3.257 1.672 -0.059 C 2.502 0.537 0.101 C 1.062 0.581 -0.006 O 0.330 1.503 -0.331 C -1.709 -0.583 -1.178 H -5.126 -1.452 1.155 H -3.556 -2.307 0.640 H -4.832 -1.855 -0.667 H -4.726 0.406 0.127 H -3.701 -0.089 -1.932 H -1.994 2.070 -1.394 H -3.785 2.309 -1.199 H -1.742 2.226 0.891 H -3.418 2.605 1.159 H -3.655 0.480 2.176 H -0.987 0.138 2.071 H -2.050 -1.271 2.121 H -1.192 -2.105 0.220 H 0.687 -2.933 -0.847 H 2.865 -2.730 0.519 H 5.066 -1.805 -0.066 H 2.830 2.703 -0.141 H -1.673 -1.513 -1.841 H -0.914 0.087 -1.590[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -4.3784 -1.5676 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -0.2017 0.1509 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0872 0.1539 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 1.6952 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 1.8850 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0115 0.4642 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7584 -0.3544 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -0.9773 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 -0.7524 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 -1.7642 1.2350 N 0 0 0 0 0 2 0 0 0 0 0 0 2.4276 -1.8628 0.2541 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.6898 0.1655 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5377 -0.8023 0.0503 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2841 0.3394 -0.1202 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8079 0.1378 -0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3855 1.1459 -0.5507 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2366 -0.9497 -0.0688 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6361 1.6183 -0.0781 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4361 3.0793 -0.0376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 1.6720 -0.0589 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5022 0.5367 0.1011 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0625 0.5806 -0.0059 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3302 1.5034 -0.3311 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7094 -0.5826 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 -1.4515 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 -2.3068 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 -1.8549 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7261 0.4058 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 -0.0887 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 2.0699 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 2.3091 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 2.2257 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4178 2.6053 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 0.4805 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 0.1381 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0503 -1.2710 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -2.1055 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 -2.9329 -0.8474 H 0 0 0 0 0 15 0 0 0 0 0 0 2.8646 -2.7302 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 -1.8052 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 2.7029 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 -1.5134 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 0.0865 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.378415 -1.567626 0.300358 0 M V30 2 N -3.863657 -0.201663 0.150907 0 VAL=4 M V30 3 C -3.087231 0.153901 -1.071347 0 M V30 4 C -2.859291 1.695152 -0.888912 0 M V30 5 C -2.759688 1.884991 0.664947 0 M V30 6 C -3.011548 0.464205 1.261875 0 M V30 7 C -1.758356 -0.354435 1.486126 0 M V30 8 C -1.100268 -0.977343 0.200597 0 M V30 9 N 0.390829 -0.752442 0.014546 0 M V30 10 N 1.147793 -1.764243 1.234966 0 VAL=2 M V30 11 N 2.427567 -1.862840 0.254095 0 M V30 12 C 3.149954 -0.689764 0.165471 0 VAL=3 M V30 13 C 4.537670 -0.802337 0.050283 0 VAL=3 M V30 14 C 5.284078 0.339372 -0.120194 0 VAL=3 M V30 15 N 6.807895 0.137792 -0.288558 0 M V30 16 O 7.385510 1.145902 -0.550720 0 VAL=1 M V30 17 O 7.236649 -0.949713 -0.068838 0 VAL=1 M V30 18 C 4.636052 1.618261 -0.078090 0 VAL=3 M V30 19 Cl 5.436059 3.079324 -0.037638 0 M V30 20 C 3.256827 1.672014 -0.058861 0 VAL=3 M V30 21 C 2.502151 0.536746 0.101078 0 VAL=3 M V30 22 C 1.062488 0.580574 -0.005874 0 VAL=3 M V30 23 O 0.330248 1.503400 -0.331145 0 VAL=1 M V30 24 C -1.709387 -0.582589 -1.177987 0 M V30 25 H -5.126129 -1.451516 1.154961 0 M V30 26 H -3.555804 -2.306762 0.640291 0 M V30 27 H -4.832083 -1.854946 -0.667373 0 M V30 28 H -4.726061 0.405798 0.126557 0 M V30 29 H -3.700511 -0.088680 -1.932381 0 M V30 30 H -1.994426 2.069916 -1.394229 0 M V30 31 H -3.785431 2.309100 -1.199010 0 M V30 32 H -1.741668 2.225663 0.890515 0 M V30 33 H -3.417844 2.605345 1.158712 0 M V30 34 H -3.655000 0.480476 2.176060 0 M V30 35 H -0.987349 0.138112 2.071280 0 M V30 36 H -2.050279 -1.271023 2.121023 0 M V30 37 H -1.192489 -2.105486 0.220452 0 M V30 38 H 0.687406 -2.932947 -0.847389 0 VAL=-1 M V30 39 H 2.864645 -2.730166 0.518921 0 M V30 40 H 5.066043 -1.805191 -0.065916 0 M V30 41 H 2.829507 2.702892 -0.141230 0 M V30 42 H -1.673449 -1.513399 -1.840810 0 M V30 43 H -0.913629 0.086524 -1.590027 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 11 12 M V30 29 1 11 39 M V30 30 1 12 13 M V30 31 1 12 21 M V30 32 1 13 14 M V30 33 1 13 40 M V30 34 1 14 15 M V30 35 1 14 18 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 18 19 M V30 39 1 18 20 M V30 40 1 20 21 M V30 41 1 20 41 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 24 42 M V30 45 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

c86e92f2d31c4397da510514eb9efa6486444eb659a554d6bc8c3edfca4ee3ef

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -5.045 1.010 -0.313 N -3.608 0.616 -0.219 C -3.095 0.529 1.187 C -3.683 -0.798 1.679 C -3.841 -1.653 0.412 C -3.325 -0.765 -0.727 C -1.802 -0.913 -0.961 C -1.012 0.199 -0.256 N 0.446 -0.044 -0.209 N 0.913 -1.227 0.244 N 2.217 -1.477 0.217 C 3.151 -0.521 0.087 C 4.536 -0.815 0.171 C 5.449 0.196 0.039 N 6.915 -0.220 0.115 O 7.687 0.529 -0.370 O 7.101 -1.260 0.645 C 5.064 1.561 -0.172 Cl 6.146 2.808 -0.296 C 3.667 1.828 -0.259 C 2.735 0.822 -0.144 C 1.295 1.111 -0.251 O 0.803 2.183 -0.409 C -1.551 0.528 1.152 H -5.667 0.311 0.238 H -5.328 1.013 -1.365 H -5.150 2.012 0.101 H -3.096 1.321 -0.754 H -3.455 1.393 1.755 H -3.029 -1.269 2.415 H -4.648 -0.629 2.162 H -3.277 -2.585 0.471 H -4.888 -1.915 0.243 H -3.864 -0.920 -1.667 H -1.586 -0.871 -2.032 H -1.498 -1.901 -0.603 H -1.073 1.112 -0.865 H 0.310 -2.036 0.092 H 2.453 -2.442 0.456 H 4.885 -1.831 0.343 H 3.329 2.848 -0.424 H -1.176 -0.204 1.872 H -1.169 1.509 1.445[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.0448 1.0099 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 0.6162 -0.2188 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0949 0.5293 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 -0.7978 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 -1.6531 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 -0.7653 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -0.9125 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 0.1988 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 -0.0445 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 -1.2272 0.2442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 -1.4775 0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 -0.5211 0.0872 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5357 -0.8151 0.1708 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4488 0.1960 0.0386 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9146 -0.2203 0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6872 0.5293 -0.3700 O 0 0 0 0 0 1 0 0 0 0 0 0 7.1014 -1.2597 0.6450 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0637 1.5605 -0.1717 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1461 2.8076 -0.2963 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 1.8282 -0.2593 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7351 0.8220 -0.1436 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2952 1.1109 -0.2512 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8032 2.1827 -0.4091 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5513 0.5276 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6672 0.3113 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3281 1.0126 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1497 2.0117 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0956 1.3205 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 1.3926 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -1.2686 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6483 -0.6295 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 -2.5849 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 -1.9151 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 -0.9200 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 -0.8712 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 -1.9006 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 1.1120 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -2.0359 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -2.4419 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 -1.8312 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 2.8483 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 -0.2036 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 1.5093 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 38 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.044759 1.009941 -0.313494 0 M V30 2 N -3.608440 0.616197 -0.218826 0 VAL=4 M V30 3 C -3.094880 0.529279 1.187268 0 M V30 4 C -3.683199 -0.797845 1.679483 0 M V30 5 C -3.841258 -1.653057 0.411606 0 M V30 6 C -3.324924 -0.765325 -0.727355 0 M V30 7 C -1.801927 -0.912503 -0.960747 0 M V30 8 C -1.011621 0.198800 -0.256142 0 M V30 9 N 0.446271 -0.044485 -0.209042 0 M V30 10 N 0.913406 -1.227211 0.244234 0 M V30 11 N 2.217345 -1.477497 0.217341 0 M V30 12 C 3.150749 -0.521056 0.087246 0 VAL=3 M V30 13 C 4.535664 -0.815094 0.170814 0 VAL=3 M V30 14 C 5.448831 0.196045 0.038578 0 VAL=3 M V30 15 N 6.914580 -0.220307 0.115239 0 M V30 16 O 7.687177 0.529296 -0.369995 0 VAL=1 M V30 17 O 7.101424 -1.259746 0.644966 0 VAL=1 M V30 18 C 5.063721 1.560509 -0.171732 0 VAL=3 M V30 19 Cl 6.146056 2.807645 -0.296329 0 M V30 20 C 3.666997 1.828183 -0.259289 0 VAL=3 M V30 21 C 2.735065 0.821966 -0.143586 0 VAL=3 M V30 22 C 1.295236 1.110868 -0.251217 0 VAL=3 M V30 23 O 0.803158 2.182719 -0.409061 0 VAL=1 M V30 24 C -1.551259 0.527619 1.151893 0 M V30 25 H -5.667163 0.311271 0.238413 0 M V30 26 H -5.328057 1.012553 -1.365273 0 M V30 27 H -5.149703 2.011659 0.101337 0 M V30 28 H -3.095591 1.320533 -0.754121 0 M V30 29 H -3.455117 1.392573 1.754820 0 M V30 30 H -3.029244 -1.268603 2.414655 0 M V30 31 H -4.648304 -0.629496 2.161710 0 M V30 32 H -3.277412 -2.584909 0.470507 0 M V30 33 H -4.887777 -1.915069 0.243475 0 M V30 34 H -3.864237 -0.920001 -1.666528 0 M V30 35 H -1.585927 -0.871178 -2.031823 0 M V30 36 H -1.498000 -1.900594 -0.603048 0 M V30 37 H -1.072828 1.112003 -0.865419 0 M V30 38 H 0.309693 -2.035853 0.092384 0 M V30 39 H 2.453130 -2.441917 0.455519 0 M V30 40 H 4.885160 -1.831235 0.342591 0 M V30 41 H 3.329379 2.848309 -0.424049 0 M V30 42 H -1.175902 -0.203555 1.871644 0 M V30 43 H -1.169243 1.509335 1.444605 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 10 38 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 12 13 M V30 32 1 12 21 M V30 33 1 13 14 M V30 34 1 13 40 M V30 35 1 14 15 M V30 36 1 14 18 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 18 19 M V30 40 1 18 20 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 22 23 M V30 45 1 24 42 M V30 46 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

d70e7db005c9c594c87760469c5b173acaa33d3b72d6db0fb538212b7414a421

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.989 1.060 -0.500 N -3.533 0.475 -0.346 C -3.132 0.726 1.145 C -3.803 -0.442 1.816 C -3.634 -1.636 0.895 C -3.300 -0.986 -0.444 C -1.763 -1.152 -0.771 C -1.142 0.066 -0.091 N 0.401 -0.096 -0.095 N 0.920 -1.287 -0.013 N 2.183 -1.430 -0.146 C 3.101 -0.446 -0.298 C 4.611 -0.778 -0.220 C 5.562 0.192 -0.248 N 7.045 -0.302 0.061 O 7.979 0.355 -0.276 O 6.956 -1.319 0.690 C 5.072 1.564 -0.125 Cl 6.024 2.897 0.106 C 3.708 1.877 -0.255 C 2.708 0.865 -0.201 C 1.307 1.235 -0.334 O 0.707 2.130 -0.803 C -1.616 0.622 1.253 H -5.590 0.451 0.128 H -5.174 1.018 -1.553 H -5.130 2.075 -0.229 H -3.133 0.897 -1.131 H -3.459 1.731 1.331 H -3.556 -0.723 2.871 H -4.814 -0.131 1.873 H -3.013 -2.505 1.158 H -4.425 -2.298 0.747 H -3.935 -1.418 -1.193 H -1.740 -1.152 -1.854 H -1.514 -2.149 -0.313 H -1.215 0.860 -0.845 H 0.298 -2.074 -0.128 H 2.383 -2.387 -0.185 H 4.981 -1.793 -0.203 H 3.369 2.924 -0.224 H -1.201 -0.000 2.026 H -1.144 1.600 1.301[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.9895 1.0604 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 0.4750 -0.3460 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.1321 0.7257 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -0.4418 1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 -1.6360 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -0.9857 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 -1.1518 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 0.0661 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 -0.0957 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9197 -1.2868 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -1.4296 -0.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -0.4461 -0.2980 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6106 -0.7782 -0.2202 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5619 0.1924 -0.2481 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0447 -0.3018 0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9795 0.3552 -0.2756 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9556 -1.3187 0.6898 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0717 1.5642 -0.1248 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0239 2.8968 0.1061 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 1.8771 -0.2547 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7079 0.8649 -0.2009 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3074 1.2345 -0.3337 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7067 2.1302 -0.8029 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6161 0.6219 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 0.4510 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 1.0179 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1296 2.0749 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 0.8968 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 1.7311 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -0.7233 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 -0.1310 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0129 -2.5053 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 -2.2976 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9354 -1.4178 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 -1.1521 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -2.1491 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.8599 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -2.0743 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 -2.3871 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -1.7929 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 2.9244 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 -0.0001 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 1.6003 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 38 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.989462 1.060360 -0.500265 0 M V30 2 N -3.532614 0.475009 -0.346004 0 VAL=4 M V30 3 C -3.132126 0.725683 1.145447 0 M V30 4 C -3.803113 -0.441805 1.815860 0 M V30 5 C -3.634017 -1.636004 0.894870 0 M V30 6 C -3.299975 -0.985698 -0.443522 0 M V30 7 C -1.763333 -1.151799 -0.771060 0 M V30 8 C -1.142182 0.066072 -0.090862 0 M V30 9 N 0.401121 -0.095695 -0.095036 0 M V30 10 N 0.919704 -1.286765 -0.013377 0 M V30 11 N 2.182555 -1.429566 -0.145930 0 M V30 12 C 3.101331 -0.446075 -0.297962 0 VAL=3 M V30 13 C 4.610566 -0.778184 -0.220242 0 VAL=3 M V30 14 C 5.561909 0.192449 -0.248149 0 VAL=3 M V30 15 N 7.044739 -0.301785 0.060624 0 M V30 16 O 7.979494 0.355222 -0.275599 0 VAL=1 M V30 17 O 6.955642 -1.318693 0.689763 0 VAL=1 M V30 18 C 5.071728 1.564152 -0.124809 0 VAL=3 M V30 19 Cl 6.023937 2.896826 0.106091 0 M V30 20 C 3.708365 1.877095 -0.254651 0 VAL=3 M V30 21 C 2.707895 0.864933 -0.200948 0 VAL=3 M V30 22 C 1.307353 1.234548 -0.333715 0 VAL=3 M V30 23 O 0.706736 2.130186 -0.802903 0 VAL=1 M V30 24 C -1.616102 0.621867 1.253421 0 M V30 25 H -5.589662 0.451022 0.128147 0 M V30 26 H -5.174084 1.017877 -1.552985 0 M V30 27 H -5.129555 2.074886 -0.228682 0 M V30 28 H -3.132690 0.896810 -1.130769 0 M V30 29 H -3.459036 1.731131 1.330757 0 M V30 30 H -3.555712 -0.723280 2.870864 0 M V30 31 H -4.813564 -0.130992 1.872768 0 M V30 32 H -3.012944 -2.505286 1.157914 0 M V30 33 H -4.424916 -2.297613 0.747322 0 M V30 34 H -3.935421 -1.417772 -1.193116 0 M V30 35 H -1.740157 -1.152148 -1.854443 0 M V30 36 H -1.513975 -2.149129 -0.313245 0 M V30 37 H -1.214640 0.859877 -0.845235 0 M V30 38 H 0.297528 -2.074332 -0.128016 0 M V30 39 H 2.382804 -2.387112 -0.184847 0 M V30 40 H 4.981453 -1.792933 -0.203141 0 M V30 41 H 3.368699 2.924402 -0.224130 0 M V30 42 H -1.200642 -0.000074 2.025613 0 M V30 43 H -1.144334 1.600337 1.301473 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 10 38 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 12 13 M V30 32 1 12 21 M V30 33 1 13 14 M V30 34 1 13 40 M V30 35 1 14 15 M V30 36 1 14 18 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 18 19 M V30 40 1 18 20 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 22 23 M V30 45 1 24 42 M V30 46 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

bf2d1947d1022b63b3f8ad94c55dd1cf5efaa9bb1f7796fbf32c7e8b955ef23d

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -5.051 0.918 -0.783 N -3.669 0.483 -0.436 C -3.243 0.712 1.069 C -3.711 -0.588 1.745 C -4.047 -1.626 0.620 C -3.264 -0.923 -0.585 C -1.671 -1.244 -0.431 C -1.031 0.020 0.042 N 0.544 -0.067 0.089 N 1.020 -1.278 -0.399 N 2.318 -1.430 -0.557 C 3.162 -0.458 -0.163 C 4.604 -0.774 -0.169 C 5.466 0.263 0.078 N 6.886 -0.200 0.271 O 7.640 0.278 -0.526 O 7.032 -1.224 0.867 C 5.064 1.652 -0.024 Cl 6.262 2.824 -0.424 C 3.666 1.969 0.045 C 2.753 0.900 0.017 C 1.308 1.073 0.062 O 0.692 2.092 0.164 C -1.742 0.923 1.165 H -5.713 0.936 0.091 H -5.414 0.188 -1.500 H -5.042 1.926 -1.305 H -3.053 1.139 -0.943 H -3.723 1.528 1.593 H -3.020 -1.012 2.474 H -4.558 -0.410 2.348 H -3.496 -2.531 0.833 H -5.068 -1.667 0.528 H -3.594 -1.215 -1.615 H -1.105 -1.427 -1.354 H -1.563 -2.098 0.204 H -1.053 0.639 -0.796 H 0.475 -2.083 -0.417 H 2.503 -2.395 -0.794 H 4.917 -1.794 -0.163 H 3.232 2.931 -0.014 H -1.322 0.589 2.107 H -1.462 1.940 0.894[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.0510 0.9175 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 0.4833 -0.4364 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.2426 0.7117 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 -0.5880 1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0473 -1.6265 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -0.9231 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -1.2444 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 0.0197 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 -0.0673 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -1.2785 -0.3985 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -1.4303 -0.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 -0.4585 -0.1633 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6042 -0.7738 -0.1688 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4665 0.2633 0.0778 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8862 -0.2004 0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6405 0.2785 -0.5257 O 0 0 0 0 0 1 0 0 0 0 0 0 7.0317 -1.2239 0.8675 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0640 1.6523 -0.0237 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2616 2.8244 -0.4238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 1.9693 0.0447 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7527 0.9002 0.0165 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3079 1.0734 0.0618 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6924 2.0921 0.1641 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7418 0.9233 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 0.9360 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4138 0.1883 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 1.9257 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 1.1394 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7228 1.5277 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 -1.0122 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 -0.4104 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 -2.5306 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 -1.6666 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 -1.2153 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -1.4267 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -2.0980 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 0.6391 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -2.0828 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -2.3953 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9171 -1.7940 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.9306 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 0.5886 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 1.9396 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 38 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.050970 0.917547 -0.782522 0 M V30 2 N -3.668849 0.483317 -0.436442 0 VAL=4 M V30 3 C -3.242606 0.711681 1.069044 0 M V30 4 C -3.710861 -0.587992 1.744828 0 M V30 5 C -4.047277 -1.626475 0.620467 0 M V30 6 C -3.263688 -0.923101 -0.584931 0 M V30 7 C -1.670827 -1.244377 -0.430733 0 M V30 8 C -1.031236 0.019719 0.042116 0 M V30 9 N 0.543699 -0.067263 0.089126 0 M V30 10 N 1.020322 -1.278498 -0.398520 0 M V30 11 N 2.317618 -1.430338 -0.557253 0 M V30 12 C 3.161866 -0.458469 -0.163343 0 VAL=3 M V30 13 C 4.604193 -0.773799 -0.168762 0 VAL=3 M V30 14 C 5.466486 0.263317 0.077847 0 VAL=3 M V30 15 N 6.886213 -0.200363 0.270567 0 M V30 16 O 7.640477 0.278494 -0.525669 0 VAL=1 M V30 17 O 7.031650 -1.223930 0.867487 0 VAL=1 M V30 18 C 5.064036 1.652341 -0.023682 0 VAL=3 M V30 19 Cl 6.261615 2.824417 -0.423785 0 M V30 20 C 3.665531 1.969258 0.044669 0 VAL=3 M V30 21 C 2.752659 0.900234 0.016547 0 VAL=3 M V30 22 C 1.307930 1.073413 0.061795 0 VAL=3 M V30 23 O 0.692372 2.092081 0.164109 0 VAL=1 M V30 24 C -1.741788 0.923304 1.164880 0 M V30 25 H -5.713191 0.936028 0.091356 0 M V30 26 H -5.413794 0.188287 -1.499663 0 M V30 27 H -5.042281 1.925684 -1.305379 0 M V30 28 H -3.053372 1.139392 -0.943182 0 M V30 29 H -3.722791 1.527727 1.592776 0 M V30 30 H -3.019815 -1.012171 2.474238 0 M V30 31 H -4.557781 -0.410419 2.348422 0 M V30 32 H -3.495859 -2.530646 0.833023 0 M V30 33 H -5.068278 -1.666625 0.528348 0 M V30 34 H -3.594231 -1.215286 -1.614936 0 M V30 35 H -1.104968 -1.426700 -1.353811 0 M V30 36 H -1.563330 -2.097971 0.204337 0 M V30 37 H -1.052820 0.639081 -0.796361 0 M V30 38 H 0.474959 -2.082795 -0.417179 0 M V30 39 H 2.503182 -2.395339 -0.793866 0 M V30 40 H 4.917119 -1.793959 -0.162912 0 M V30 41 H 3.232061 2.930595 -0.014086 0 M V30 42 H -1.322047 0.588626 2.106724 0 M V30 43 H -1.462057 1.939566 0.894448 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 10 38 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 12 13 M V30 32 1 12 21 M V30 33 1 13 14 M V30 34 1 13 40 M V30 35 1 14 15 M V30 36 1 14 18 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 18 19 M V30 40 1 18 20 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 22 23 M V30 45 1 24 42 M V30 46 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

34fff80db2ba40ec9a94baac9d294778a77ad9548ed3499a3905796b0195d9db

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -5.103 0.924 -0.127 N -3.600 0.708 -0.153 C -2.977 0.613 1.265 C -3.481 -0.740 1.819 C -3.791 -1.558 0.536 C -3.347 -0.683 -0.737 C -1.876 -0.863 -1.180 C -0.959 0.197 -0.399 N 0.434 -0.080 -0.369 N 0.889 -1.297 0.130 N 2.200 -1.566 0.340 C 3.140 -0.626 0.155 C 4.543 -0.886 0.344 C 5.390 0.152 0.053 N 6.858 -0.159 0.035 O 7.456 0.569 -0.656 O 7.161 -1.121 0.741 C 5.012 1.537 -0.084 Cl 6.085 2.832 -0.022 C 3.663 1.734 -0.190 C 2.714 0.678 -0.327 C 1.278 1.023 -0.562 O 0.939 2.171 -0.748 C -1.356 0.559 1.086 H -5.717 0.101 0.284 H -5.366 0.874 -1.205 H -5.302 1.914 0.250 H -3.169 1.478 -0.658 H -3.212 1.553 1.793 H -2.662 -1.248 2.350 H -4.354 -0.658 2.502 H -3.182 -2.410 0.526 H -4.866 -1.862 0.559 H -4.058 -0.784 -1.571 H -1.792 -0.500 -2.220 H -1.643 -1.900 -1.052 H -1.122 1.157 -0.874 H 0.145 -1.949 0.431 H 2.500 -2.521 0.198 H 4.869 -1.892 0.690 H 3.241 2.653 -0.378 H -0.968 -0.330 1.674 H -0.799 1.353 1.520[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.1033 0.9242 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 0.7077 -0.1534 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9767 0.6135 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -0.7403 1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 -1.5584 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -0.6826 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -0.8627 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 0.1973 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -0.0802 -0.3685 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 -1.2966 0.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 -1.5659 0.3395 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -0.6262 0.1551 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5427 -0.8858 0.3445 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3897 0.1516 0.0527 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8584 -0.1592 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 0.5691 -0.6561 O 0 0 0 0 0 1 0 0 0 0 0 0 7.1615 -1.1211 0.7408 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0118 1.5370 -0.0839 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0853 2.8323 -0.0224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 1.7345 -0.1904 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7137 0.6777 -0.3265 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2782 1.0228 -0.5620 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9386 2.1707 -0.7476 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3561 0.5594 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7170 0.1009 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 0.8745 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3017 1.9139 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 1.4779 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 1.5527 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 -1.2478 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -0.6578 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -2.4104 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8663 -1.8615 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 -0.7839 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 -0.5001 -2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -1.9000 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 1.1572 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 -1.9490 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -2.5205 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 -1.8922 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 2.6528 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -0.3302 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 1.3526 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 38 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.103346 0.924204 -0.126781 0 M V30 2 N -3.599673 0.707661 -0.153360 0 VAL=4 M V30 3 C -2.976696 0.613490 1.265365 0 M V30 4 C -3.481340 -0.740276 1.819324 0 M V30 5 C -3.790860 -1.558405 0.536122 0 M V30 6 C -3.347182 -0.682586 -0.736658 0 M V30 7 C -1.875775 -0.862744 -1.179766 0 M V30 8 C -0.959427 0.197322 -0.399217 0 M V30 9 N 0.433796 -0.080189 -0.368515 0 M V30 10 N 0.889148 -1.296578 0.130064 0 M V30 11 N 2.199848 -1.565924 0.339502 0 M V30 12 C 3.140076 -0.626226 0.155097 0 VAL=3 M V30 13 C 4.542661 -0.885784 0.344486 0 VAL=3 M V30 14 C 5.389692 0.151596 0.052684 0 VAL=3 M V30 15 N 6.858407 -0.159179 0.035276 0 M V30 16 O 7.456218 0.569091 -0.656136 0 VAL=1 M V30 17 O 7.161461 -1.121146 0.740849 0 VAL=1 M V30 18 C 5.011778 1.536980 -0.083946 0 VAL=3 M V30 19 Cl 6.085274 2.832336 -0.022356 0 M V30 20 C 3.662767 1.734454 -0.190413 0 VAL=3 M V30 21 C 2.713725 0.677729 -0.326523 0 VAL=3 M V30 22 C 1.278170 1.022838 -0.561961 0 VAL=3 M V30 23 O 0.938581 2.170687 -0.747626 0 VAL=1 M V30 24 C -1.356071 0.559449 1.086129 0 M V30 25 H -5.716984 0.100928 0.284129 0 M V30 26 H -5.365965 0.874460 -1.204634 0 M V30 27 H -5.301703 1.913915 0.249961 0 M V30 28 H -3.169105 1.477930 -0.657878 0 M V30 29 H -3.212277 1.552703 1.793370 0 M V30 30 H -2.661743 -1.247842 2.350370 0 M V30 31 H -4.353846 -0.657761 2.501769 0 M V30 32 H -3.181962 -2.410381 0.526132 0 M V30 33 H -4.866342 -1.861522 0.558710 0 M V30 34 H -4.057718 -0.783918 -1.570648 0 M V30 35 H -1.792183 -0.500127 -2.220006 0 M V30 36 H -1.643361 -1.899969 -1.052395 0 M V30 37 H -1.121581 1.157200 -0.873714 0 M V30 38 H 0.145351 -1.948979 0.431212 0 M V30 39 H 2.499777 -2.520528 0.198106 0 M V30 40 H 4.868995 -1.892243 0.689788 0 M V30 41 H 3.240758 2.652756 -0.378431 0 M V30 42 H -0.967988 -0.330237 1.673571 0 M V30 43 H -0.798619 1.352642 1.519604 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 10 38 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 12 13 M V30 32 1 12 21 M V30 33 1 13 14 M V30 34 1 13 40 M V30 35 1 14 15 M V30 36 1 14 18 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 18 19 M V30 40 1 18 20 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 22 23 M V30 45 1 24 42 M V30 46 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

d9693d03f18a7f17938c4df3ce1db9cb077baa68a573d9ab78896e3cbb51c210

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -5.007 1.179 -0.067 N -3.583 0.676 -0.072 C -3.022 0.426 1.319 C -3.578 -0.991 1.644 C -3.869 -1.668 0.281 C -3.356 -0.687 -0.769 C -1.835 -0.885 -1.042 C -1.006 0.177 -0.278 N 0.448 -0.050 -0.310 N 0.907 -1.226 0.235 N 2.218 -1.444 0.275 C 3.117 -0.475 0.124 C 4.504 -0.796 0.233 C 5.430 0.202 0.083 N 6.890 -0.224 0.240 O 7.698 0.583 -0.085 O 7.073 -1.315 0.690 C 5.078 1.553 -0.215 Cl 6.129 2.802 -0.390 C 3.657 1.846 -0.340 C 2.713 0.840 -0.223 C 1.270 1.101 -0.406 O 0.782 2.167 -0.667 C -1.489 0.435 1.181 H -5.667 0.392 0.341 H -5.304 1.408 -1.103 H -5.040 2.078 0.572 H -3.053 1.395 -0.550 H -3.401 1.239 1.960 H -2.872 -1.593 2.272 H -4.524 -0.860 2.186 H -3.366 -2.648 0.217 H -4.924 -1.883 0.184 H -3.934 -0.646 -1.705 H -1.582 -0.838 -2.103 H -1.566 -1.925 -0.734 H -1.147 1.138 -0.824 H 0.329 -2.055 -0.010 H 2.536 -2.398 0.498 H 4.868 -1.802 0.410 H 3.338 2.846 -0.574 H -1.070 -0.323 1.860 H -1.102 1.376 1.532[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.0075 1.1793 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 0.6764 -0.0724 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0217 0.4264 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -0.9915 1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -1.6679 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 -0.6871 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 -0.8852 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 0.1766 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 -0.0497 -0.3098 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 -1.2257 0.2346 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -1.4439 0.2752 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -0.4747 0.1240 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5040 -0.7959 0.2331 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4299 0.2024 0.0827 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8896 -0.2236 0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6985 0.5828 -0.0847 O 0 0 0 0 0 1 0 0 0 0 0 0 7.0732 -1.3147 0.6899 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0782 1.5533 -0.2150 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1294 2.8019 -0.3903 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 1.8460 -0.3403 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7132 0.8401 -0.2229 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2701 1.1007 -0.4061 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7820 2.1671 -0.6672 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4885 0.4354 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 0.3922 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3037 1.4078 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0403 2.0778 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 1.3952 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4014 1.2389 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 -1.5926 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5239 -0.8601 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 -2.6482 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 -1.8834 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 -0.6461 -1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 -0.8376 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 -1.9246 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 1.1377 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 -2.0547 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -2.3976 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -1.8021 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 2.8460 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.3233 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 1.3765 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 38 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.007499 1.179267 -0.067029 0 M V30 2 N -3.582853 0.676371 -0.072403 0 VAL=4 M V30 3 C -3.021667 0.426352 1.319016 0 M V30 4 C -3.577573 -0.991497 1.643618 0 M V30 5 C -3.868911 -1.667896 0.280640 0 M V30 6 C -3.355696 -0.687062 -0.769265 0 M V30 7 C -1.835451 -0.885173 -1.041591 0 M V30 8 C -1.005621 0.176634 -0.277551 0 M V30 9 N 0.447661 -0.049666 -0.309800 0 M V30 10 N 0.907471 -1.225674 0.234582 0 M V30 11 N 2.217733 -1.443915 0.275162 0 M V30 12 C 3.117100 -0.474707 0.123999 0 VAL=3 M V30 13 C 4.504020 -0.795904 0.233124 0 VAL=3 M V30 14 C 5.429910 0.202381 0.082690 0 VAL=3 M V30 15 N 6.889633 -0.223639 0.240011 0 M V30 16 O 7.698494 0.582755 -0.084728 0 VAL=1 M V30 17 O 7.073222 -1.314671 0.689889 0 VAL=1 M V30 18 C 5.078218 1.553331 -0.215039 0 VAL=3 M V30 19 Cl 6.129363 2.801899 -0.390334 0 M V30 20 C 3.657459 1.846044 -0.340333 0 VAL=3 M V30 21 C 2.713234 0.840082 -0.222899 0 VAL=3 M V30 22 C 1.270067 1.100700 -0.406095 0 VAL=3 M V30 23 O 0.782048 2.167112 -0.667186 0 VAL=1 M V30 24 C -1.488503 0.435432 1.180708 0 M V30 25 H -5.666951 0.392194 0.341168 0 M V30 26 H -5.303736 1.407831 -1.102874 0 M V30 27 H -5.040336 2.077800 0.571985 0 M V30 28 H -3.053360 1.395152 -0.549710 0 M V30 29 H -3.401406 1.238940 1.959562 0 M V30 30 H -2.872310 -1.592553 2.271887 0 M V30 31 H -4.523885 -0.860075 2.186099 0 M V30 32 H -3.365824 -2.648154 0.217312 0 M V30 33 H -4.924172 -1.883371 0.183626 0 M V30 34 H -3.934488 -0.646056 -1.705166 0 M V30 35 H -1.581585 -0.837569 -2.102931 0 M V30 36 H -1.566242 -1.924563 -0.733575 0 M V30 37 H -1.147152 1.137739 -0.824443 0 M V30 38 H 0.329060 -2.054706 -0.010121 0 M V30 39 H 2.536410 -2.397566 0.497557 0 M V30 40 H 4.868365 -1.802144 0.409994 0 M V30 41 H 3.337835 2.845952 -0.573562 0 M V30 42 H -1.069975 -0.323254 1.859842 0 M V30 43 H -1.102458 1.376480 1.531552 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 10 38 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 12 13 M V30 32 1 12 21 M V30 33 1 13 14 M V30 34 1 13 40 M V30 35 1 14 15 M V30 36 1 14 18 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 18 19 M V30 40 1 18 20 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 22 23 M V30 45 1 24 42 M V30 46 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

9367f05dd74dafa457aabad606995b89cd96f69cd4099624e86bc8140cce4009

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -5.081 0.879 -0.464 N -3.612 0.551 -0.303 C -3.068 0.662 1.088 C -3.663 -0.600 1.758 C -3.730 -1.652 0.622 C -3.280 -0.897 -0.639 C -1.763 -1.015 -0.874 C -0.988 0.200 -0.317 N 0.450 -0.033 -0.219 N 0.928 -1.216 0.219 N 2.225 -1.498 0.052 C 3.129 -0.514 -0.005 C 4.503 -0.812 0.054 C 5.444 0.156 -0.007 N 6.883 -0.247 0.055 O 7.614 0.487 -0.490 O 7.101 -1.244 0.660 C 5.042 1.556 -0.111 Cl 6.158 2.789 -0.168 C 3.662 1.866 -0.212 C 2.725 0.856 -0.127 C 1.266 1.133 -0.193 O 0.754 2.207 -0.232 C -1.536 0.655 1.066 H -5.725 0.166 0.025 H -5.252 0.902 -1.549 H -5.257 1.899 -0.057 H -3.157 1.234 -0.927 H -3.414 1.622 1.554 H -3.053 -0.972 2.618 H -4.663 -0.332 2.130 H -3.081 -2.513 0.794 H -4.731 -2.039 0.437 H -3.878 -1.190 -1.547 H -1.586 -1.030 -1.969 H -1.429 -1.936 -0.411 H -1.065 1.043 -1.067 H 0.287 -1.981 -0.117 H 2.475 -2.498 0.175 H 4.793 -1.840 0.231 H 3.317 2.885 -0.313 H -1.156 -0.062 1.790 H -1.106 1.640 1.299[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.0809 0.8790 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 0.5508 -0.3031 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0682 0.6617 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 -0.5996 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 -1.6520 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 -0.8973 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 -1.0145 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 0.2003 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -0.0332 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 -1.2162 0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 -1.4977 0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -0.5137 -0.0052 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5035 -0.8117 0.0544 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4439 0.1555 -0.0075 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8834 -0.2471 0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6143 0.4872 -0.4904 O 0 0 0 0 0 1 0 0 0 0 0 0 7.1007 -1.2437 0.6601 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0417 1.5557 -0.1105 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1576 2.7889 -0.1678 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 1.8659 -0.2120 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7253 0.8562 -0.1267 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2660 1.1334 -0.1929 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7543 2.2069 -0.2323 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5361 0.6554 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 0.1657 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 0.9021 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2574 1.8991 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 1.2338 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 1.6222 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 -0.9720 2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6626 -0.3321 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 -2.5135 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 -2.0392 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 -1.1898 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 -1.0299 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 -1.9365 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 1.0425 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -1.9808 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -2.4984 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 -1.8398 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 2.8852 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -0.0616 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 1.6399 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 38 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.080929 0.879011 -0.464292 0 M V30 2 N -3.612457 0.550822 -0.303140 0 VAL=4 M V30 3 C -3.068209 0.661737 1.088189 0 M V30 4 C -3.663064 -0.599594 1.757796 0 M V30 5 C -3.729547 -1.651972 0.621551 0 M V30 6 C -3.280485 -0.897285 -0.639030 0 M V30 7 C -1.762632 -1.014548 -0.874208 0 M V30 8 C -0.988333 0.200296 -0.317227 0 M V30 9 N 0.449818 -0.033186 -0.219369 0 M V30 10 N 0.927720 -1.216157 0.218502 0 M V30 11 N 2.224946 -1.497658 0.051665 0 M V30 12 C 3.128884 -0.513740 -0.005208 0 VAL=3 M V30 13 C 4.503463 -0.811711 0.054359 0 VAL=3 M V30 14 C 5.443895 0.155535 -0.007480 0 VAL=3 M V30 15 N 6.883430 -0.247097 0.055318 0 M V30 16 O 7.614259 0.487205 -0.490426 0 VAL=1 M V30 17 O 7.100730 -1.243741 0.660121 0 VAL=1 M V30 18 C 5.041684 1.555669 -0.110533 0 VAL=3 M V30 19 Cl 6.157564 2.788922 -0.167773 0 M V30 20 C 3.662400 1.865934 -0.212039 0 VAL=3 M V30 21 C 2.725294 0.856189 -0.126729 0 VAL=3 M V30 22 C 1.265979 1.133392 -0.192882 0 VAL=3 M V30 23 O 0.754341 2.206858 -0.232278 0 VAL=1 M V30 24 C -1.536105 0.655402 1.065872 0 M V30 25 H -5.724549 0.165744 0.024894 0 M V30 26 H -5.252227 0.902080 -1.549384 0 M V30 27 H -5.257388 1.899066 -0.057243 0 M V30 28 H -3.157222 1.233800 -0.927365 0 M V30 29 H -3.414074 1.622158 1.553597 0 M V30 30 H -3.053487 -0.971984 2.617780 0 M V30 31 H -4.662610 -0.332051 2.129564 0 M V30 32 H -3.081484 -2.513494 0.794137 0 M V30 33 H -4.731208 -2.039243 0.436529 0 M V30 34 H -3.878303 -1.189810 -1.547061 0 M V30 35 H -1.586350 -1.029900 -1.968969 0 M V30 36 H -1.428683 -1.936454 -0.410868 0 M V30 37 H -1.064747 1.042531 -1.067014 0 M V30 38 H 0.286984 -1.980812 -0.116727 0 M V30 39 H 2.475161 -2.498353 0.175489 0 M V30 40 H 4.793285 -1.839801 0.230659 0 M V30 41 H 3.316629 2.885215 -0.313091 0 M V30 42 H -1.155944 -0.061640 1.789739 0 M V30 43 H -1.105688 1.639861 1.299441 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 10 38 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 12 13 M V30 32 1 12 21 M V30 33 1 13 14 M V30 34 1 13 40 M V30 35 1 14 15 M V30 36 1 14 18 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 18 19 M V30 40 1 18 20 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 22 23 M V30 45 1 24 42 M V30 46 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

b8059a92d484da56ef105a7cfa5f3959a6c64dee5605896b3ff9fc06b31cd673

[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]

[XYZ] 43 H19 C15 N5 Cl1 O3 C -5.057 0.873 -0.250 N -3.619 0.600 -0.150 C -3.117 0.430 1.281 C -3.717 -0.944 1.615 C -3.704 -1.754 0.273 C -3.276 -0.727 -0.743 C -1.773 -0.750 -1.042 C -1.032 0.317 -0.205 N 0.413 0.045 -0.229 N 0.838 -1.163 0.244 N 2.159 -1.380 0.314 C 3.083 -0.449 0.162 C 4.486 -0.763 0.261 C 5.454 0.186 0.036 N 6.914 -0.307 0.186 O 7.716 0.543 -0.099 O 7.030 -1.402 0.619 C 5.102 1.550 -0.286 Cl 6.189 2.773 -0.467 C 3.713 1.860 -0.412 C 2.741 0.877 -0.180 C 1.296 1.193 -0.265 O 0.844 2.281 -0.345 C -1.581 0.418 1.235 H -5.665 0.142 0.261 H -5.307 0.957 -1.302 H -5.203 1.825 0.276 H -3.171 1.370 -0.624 H -3.481 1.300 1.860 H -3.116 -1.358 2.471 H -4.744 -0.807 1.980 H -3.039 -2.619 0.282 H -4.710 -2.128 0.044 H -3.822 -0.801 -1.716 H -1.536 -0.541 -2.130 H -1.385 -1.776 -0.844 H -1.192 1.283 -0.691 H 0.299 -1.977 -0.015 H 2.436 -2.328 0.570 H 4.789 -1.753 0.574 H 3.353 2.841 -0.658 H -1.171 -0.381 1.856 H -1.163 1.341 1.721[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.0571 0.8732 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 0.6003 -0.1500 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.1168 0.4304 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 -0.9436 1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 -1.7542 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 -0.7267 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -0.7500 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 0.3171 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0449 -0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -1.1630 0.2442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 -1.3801 0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 -0.4492 0.1621 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4863 -0.7633 0.2608 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4539 0.1862 0.0361 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9139 -0.3073 0.1856 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7162 0.5432 -0.0994 O 0 0 0 0 0 1 0 0 0 0 0 0 7.0305 -1.4024 0.6194 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1022 1.5498 -0.2863 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1886 2.7728 -0.4666 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 1.8602 -0.4117 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7413 0.8768 -0.1800 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2959 1.1925 -0.2655 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8441 2.2806 -0.3452 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5812 0.4179 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6653 0.1420 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3073 0.9569 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2026 1.8247 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 1.3701 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 1.2996 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 -1.3578 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -0.8071 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 -2.6186 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 -2.1284 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 -0.8010 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 -0.5407 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 -1.7758 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 1.2828 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -1.9769 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 -2.3285 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 -1.7534 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 2.8411 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 -0.3805 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 1.3414 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 6 1 0 2 28 1 0 3 4 1 0 3 24 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 24 1 0 8 37 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 38 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 22 23 1 0 24 42 1 0 24 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.057144 0.873163 -0.250048 0 M V30 2 N -3.619489 0.600266 -0.149971 0 VAL=4 M V30 3 C -3.116815 0.430366 1.281470 0 M V30 4 C -3.716527 -0.943558 1.614591 0 M V30 5 C -3.704074 -1.754181 0.273134 0 M V30 6 C -3.275796 -0.726729 -0.742663 0 M V30 7 C -1.772758 -0.750032 -1.041565 0 M V30 8 C -1.031568 0.317099 -0.205365 0 M V30 9 N 0.412541 0.044938 -0.228927 0 M V30 10 N 0.838034 -1.163003 0.244204 0 M V30 11 N 2.158795 -1.380071 0.313791 0 M V30 12 C 3.082564 -0.449221 0.162082 0 VAL=3 M V30 13 C 4.486255 -0.763277 0.260792 0 VAL=3 M V30 14 C 5.453931 0.186194 0.036073 0 VAL=3 M V30 15 N 6.913875 -0.307317 0.185580 0 M V30 16 O 7.716193 0.543178 -0.099360 0 VAL=1 M V30 17 O 7.030462 -1.402422 0.619436 0 VAL=1 M V30 18 C 5.102187 1.549788 -0.286329 0 VAL=3 M V30 19 Cl 6.188607 2.772789 -0.466648 0 M V30 20 C 3.712742 1.860225 -0.411683 0 VAL=3 M V30 21 C 2.741335 0.876831 -0.179965 0 VAL=3 M V30 22 C 1.295889 1.192513 -0.265459 0 VAL=3 M V30 23 O 0.844132 2.280551 -0.345205 0 VAL=1 M V30 24 C -1.581188 0.417904 1.235223 0 M V30 25 H -5.665255 0.142046 0.261177 0 M V30 26 H -5.307335 0.956919 -1.302166 0 M V30 27 H -5.202553 1.824713 0.275731 0 M V30 28 H -3.170550 1.370132 -0.624466 0 M V30 29 H -3.480538 1.299595 1.859575 0 M V30 30 H -3.115843 -1.357823 2.470705 0 M V30 31 H -4.743731 -0.807134 1.980320 0 M V30 32 H -3.039285 -2.618601 0.281779 0 M V30 33 H -4.710321 -2.128420 0.044251 0 M V30 34 H -3.822050 -0.801012 -1.716163 0 M V30 35 H -1.536196 -0.540739 -2.130318 0 M V30 36 H -1.385366 -1.775828 -0.844486 0 M V30 37 H -1.191836 1.282815 -0.690551 0 M V30 38 H 0.298880 -1.976935 -0.014730 0 M V30 39 H 2.436155 -2.328472 0.569569 0 M V30 40 H 4.788581 -1.753443 0.574023 0 M V30 41 H 3.353459 2.841134 -0.657550 0 M V30 42 H -1.171271 -0.380534 1.855593 0 M V30 43 H -1.162915 1.341439 1.720542 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 24 M V30 10 1 3 29 M V30 11 1 4 5 M V30 12 1 4 30 M V30 13 1 4 31 M V30 14 1 5 6 M V30 15 1 5 32 M V30 16 1 5 33 M V30 17 1 6 7 M V30 18 1 6 34 M V30 19 1 7 8 M V30 20 1 7 35 M V30 21 1 7 36 M V30 22 1 8 9 M V30 23 1 8 24 M V30 24 1 8 37 M V30 25 1 9 10 M V30 26 1 9 22 M V30 27 1 10 11 M V30 28 1 10 38 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 12 13 M V30 32 1 12 21 M V30 33 1 13 14 M V30 34 1 13 40 M V30 35 1 14 15 M V30 36 1 14 18 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 18 19 M V30 40 1 18 20 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 22 23 M V30 45 1 24 42 M V30 46 1 24 43 M V30 END BOND M V30 END CTAB M END [\V3000]

3f35f6cbb58c34e899759e6dafc180dff76ef7453f22ec9f4290f8f4c2d15ceb

[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 5.526 1.992 0.001 C 4.582 0.840 0.053 C 3.224 0.872 0.022 C 2.643 -0.435 0.091 C 1.241 -0.726 0.079 N 0.708 -1.926 0.143 C -0.644 -1.749 0.103 C -1.668 -2.675 0.139 N -2.925 -2.219 0.083 C -3.276 -0.891 -0.007 C -4.631 -0.531 -0.059 C -4.977 0.797 -0.150 C -3.989 1.794 -0.191 C -2.658 1.461 -0.142 C -2.268 0.108 -0.048 C -0.939 -0.361 0.010 N 0.257 0.253 -0.003 C 3.604 -1.418 0.173 S 5.181 -0.781 0.167 H 4.973 2.928 -0.070 H 6.186 1.907 -0.863 H 6.148 2.017 0.897 H 2.642 1.780 -0.047 H -1.522 -3.746 0.209 H -3.684 -2.890 0.109 H -5.389 -1.305 -0.027 H -6.022 1.080 -0.190 H -4.286 2.834 -0.263 H -1.892 2.227 -0.173 H 0.430 1.244 -0.062 H 3.425 -2.479 0.236[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.5256 1.9921 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 0.8397 0.0528 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2240 0.8716 0.0218 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6427 -0.4349 0.0913 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2410 -0.7261 0.0794 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7078 -1.9263 0.1431 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6443 -1.7492 0.1029 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6682 -2.6754 0.1390 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9251 -2.2187 0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 -0.8913 -0.0075 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6313 -0.5306 -0.0593 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9771 0.7973 -0.1499 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9890 1.7943 -0.1912 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6581 1.4614 -0.1417 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2676 0.1084 -0.0485 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9389 -0.3613 0.0096 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2575 0.2526 -0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 -1.4184 0.1732 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1812 -0.7812 0.1670 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 2.9283 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1856 1.9067 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1477 2.0171 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 1.7800 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 -3.7461 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 -2.8903 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3892 -1.3050 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0222 1.0800 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 2.8338 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 2.2269 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 1.2441 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 -2.4794 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.525574 1.992090 0.000888 0 M V30 2 C 4.581756 0.839690 0.052842 0 VAL=3 M V30 3 C 3.224014 0.871560 0.021807 0 VAL=3 M V30 4 C 2.642712 -0.434926 0.091257 0 VAL=3 M V30 5 C 1.241034 -0.726121 0.079366 0 VAL=3 M V30 6 N 0.707775 -1.926253 0.143132 0 VAL=2 M V30 7 C -0.644293 -1.749193 0.102933 0 VAL=3 M V30 8 C -1.668189 -2.675426 0.138973 0 VAL=3 M V30 9 N -2.925083 -2.218704 0.083294 0 M V30 10 C -3.275693 -0.891280 -0.007471 0 VAL=3 M V30 11 C -4.631335 -0.530618 -0.059256 0 VAL=3 M V30 12 C -4.977123 0.797251 -0.149949 0 VAL=3 M V30 13 C -3.988976 1.794295 -0.191195 0 VAL=3 M V30 14 C -2.658106 1.461407 -0.141684 0 VAL=3 M V30 15 C -2.267638 0.108435 -0.048457 0 VAL=3 M V30 16 C -0.938865 -0.361307 0.009593 0 VAL=3 M V30 17 N 0.257453 0.252640 -0.003172 0 M V30 18 C 3.604122 -1.418415 0.173197 0 VAL=3 M V30 19 S 5.181154 -0.781245 0.166986 0 M V30 20 H 4.972854 2.928319 -0.069734 0 M V30 21 H 6.185606 1.906680 -0.863488 0 M V30 22 H 6.147705 2.017069 0.896661 0 M V30 23 H 2.641911 1.780025 -0.047150 0 M V30 24 H -1.521619 -3.746130 0.209251 0 M V30 25 H -3.683928 -2.890260 0.109073 0 M V30 26 H -5.389150 -1.304978 -0.027015 0 M V30 27 H -6.022229 1.079956 -0.190164 0 M V30 28 H -4.285668 2.833821 -0.262755 0 M V30 29 H -1.891561 2.226858 -0.173180 0 M V30 30 H 0.430347 1.244117 -0.061526 0 M V30 31 H 3.425438 -2.479359 0.235838 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 18 M V30 11 1 5 6 M V30 12 1 5 17 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 24 M V30 18 1 9 10 M V30 19 1 9 25 M V30 20 1 10 11 M V30 21 1 10 15 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 16 17 M V30 32 1 17 30 M V30 33 1 18 19 M V30 34 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

72890685eeb0c34f2c31caee299f9ac21ab78a060966442699fb5763f944c196

[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 5.457 1.843 0.910 C 4.538 0.694 0.598 C 3.180 0.623 0.646 C 2.627 -0.437 -0.063 C 1.229 -0.686 -0.089 N 0.660 -1.776 0.189 C -0.677 -1.725 0.191 C -1.700 -2.641 0.401 N -2.916 -2.158 0.578 C -3.175 -0.827 0.381 C -4.526 -0.391 0.492 C -4.938 0.758 -0.230 C -3.887 1.565 -0.812 C -2.580 1.329 -0.648 C -2.224 0.082 -0.079 C -0.898 -0.354 -0.098 N 0.267 0.241 -0.470 C 3.573 -1.313 -0.570 S 5.104 -0.639 -0.294 H 6.434 1.623 0.616 H 5.441 2.128 2.023 H 5.141 2.756 0.480 H 2.549 1.346 1.169 H -1.505 -3.714 0.458 H -3.681 -2.794 0.769 H -5.327 -1.014 0.963 H -5.992 1.033 -0.306 H -4.122 2.597 -1.000 H -1.705 1.910 -1.086 H 0.437 1.206 -0.835 H 3.463 -2.135 -1.269[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.4574 1.8428 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 0.6941 0.5980 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1796 0.6231 0.6463 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6270 -0.4366 -0.0634 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2292 -0.6862 -0.0887 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6599 -1.7756 0.1887 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6774 -1.7246 0.1913 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6995 -2.6407 0.4011 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9162 -2.1582 0.5782 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 -0.8268 0.3806 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5263 -0.3913 0.4920 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9385 0.7575 -0.2296 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8871 1.5647 -0.8118 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5799 1.3291 -0.6479 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2241 0.0815 -0.0794 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8978 -0.3539 -0.0984 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2670 0.2406 -0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -1.3126 -0.5699 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1038 -0.6390 -0.2938 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 1.6235 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4408 2.1283 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 2.7563 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 1.3464 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5047 -3.7144 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 -2.7938 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 -1.0139 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9921 1.0329 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 2.5967 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 1.9101 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 1.2061 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -2.1347 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.457449 1.842791 0.909719 0 M V30 2 C 4.538481 0.694072 0.597975 0 VAL=3 M V30 3 C 3.179614 0.623149 0.646302 0 VAL=3 M V30 4 C 2.627029 -0.436588 -0.063409 0 VAL=3 M V30 5 C 1.229207 -0.686229 -0.088686 0 VAL=3 M V30 6 N 0.659906 -1.775595 0.188725 0 VAL=2 M V30 7 C -0.677371 -1.724649 0.191308 0 VAL=3 M V30 8 C -1.699504 -2.640720 0.401099 0 VAL=3 M V30 9 N -2.916164 -2.158153 0.578195 0 M V30 10 C -3.175140 -0.826785 0.380551 0 VAL=3 M V30 11 C -4.526314 -0.391292 0.492045 0 VAL=3 M V30 12 C -4.938485 0.757508 -0.229633 0 VAL=3 M V30 13 C -3.887054 1.564667 -0.811836 0 VAL=3 M V30 14 C -2.579868 1.329055 -0.647933 0 VAL=3 M V30 15 C -2.224109 0.081543 -0.079364 0 VAL=3 M V30 16 C -0.897797 -0.353874 -0.098424 0 VAL=3 M V30 17 N 0.267021 0.240602 -0.469661 0 M V30 18 C 3.573435 -1.312577 -0.569880 0 VAL=3 M V30 19 S 5.103767 -0.638955 -0.293781 0 M V30 20 H 6.434017 1.623499 0.616235 0 M V30 21 H 5.440809 2.128331 2.022770 0 M V30 22 H 5.140655 2.756256 0.480373 0 M V30 23 H 2.549388 1.346370 1.168689 0 M V30 24 H -1.504669 -3.714436 0.458330 0 M V30 25 H -3.680880 -2.793767 0.768747 0 M V30 26 H -5.327282 -1.013902 0.962708 0 M V30 27 H -5.992109 1.032917 -0.305798 0 M V30 28 H -4.121566 2.596730 -0.999810 0 M V30 29 H -1.705233 1.910121 -1.085679 0 M V30 30 H 0.436580 1.206068 -0.835271 0 M V30 31 H 3.462605 -2.134735 -1.269253 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 18 M V30 11 1 5 6 M V30 12 1 5 17 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 24 M V30 18 1 9 10 M V30 19 1 9 25 M V30 20 1 10 11 M V30 21 1 10 15 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 16 17 M V30 32 1 17 30 M V30 33 1 18 19 M V30 34 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

64c216eae8798feb7e7e0f8dab64c2d94b6eb22150bb7117753a16560d45c9e5

[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 5.956 1.525 0.002 C 4.806 0.593 0.058 C 3.544 1.014 -0.243 C 2.654 -0.093 0.046 C 1.243 -0.228 -0.097 N 0.857 -1.456 -0.190 C -0.441 -1.417 -0.100 C -1.304 -2.475 0.065 N -2.645 -2.263 0.226 C -3.301 -1.077 0.120 C -4.698 -0.770 0.141 C -5.141 0.435 -0.216 C -4.297 1.572 -0.281 C -2.978 1.369 0.029 C -2.388 0.078 0.013 C -1.027 -0.104 -0.013 N 0.099 0.682 -0.179 C 3.283 -1.264 0.578 S 4.981 -1.124 0.309 H 6.173 1.988 0.967 H 5.728 2.468 -0.526 H 6.797 1.001 -0.475 H 3.267 1.857 -0.945 H -1.057 -3.516 0.078 H -3.202 -3.110 0.416 H -5.339 -1.629 0.256 H -6.220 0.535 -0.373 H -4.837 2.491 -0.199 H -2.278 2.182 -0.104 H 0.106 1.619 0.267 H 2.775 -2.222 0.610[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.9555 1.5252 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 0.5928 0.0583 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5437 1.0135 -0.2425 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6542 -0.0932 0.0463 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2427 -0.2283 -0.0966 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8572 -1.4560 -0.1899 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4408 -1.4170 -0.0998 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3042 -2.4752 0.0653 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6452 -2.2629 0.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3012 -1.0770 0.1200 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6976 -0.7701 0.1407 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1414 0.4347 -0.2157 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2973 1.5720 -0.2813 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9779 1.3689 0.0286 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3875 0.0779 0.0134 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0270 -0.1036 -0.0134 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0992 0.6817 -0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 -1.2645 0.5778 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9814 -1.1236 0.3086 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 1.9882 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7284 2.4683 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7969 1.0015 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 1.8568 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 -3.5159 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 -3.1102 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3386 -1.6288 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2196 0.5346 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8367 2.4908 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 2.1822 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1056 1.6186 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 -2.2223 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.955511 1.525219 0.002451 0 M V30 2 C 4.806369 0.592846 0.058314 0 VAL=3 M V30 3 C 3.543736 1.013550 -0.242506 0 VAL=3 M V30 4 C 2.654163 -0.093162 0.046276 0 VAL=3 M V30 5 C 1.242697 -0.228260 -0.096625 0 VAL=3 M V30 6 N 0.857187 -1.455976 -0.189905 0 VAL=2 M V30 7 C -0.440831 -1.416978 -0.099846 0 VAL=3 M V30 8 C -1.304230 -2.475183 0.065284 0 VAL=3 M V30 9 N -2.645237 -2.262940 0.225768 0 M V30 10 C -3.301212 -1.077035 0.119964 0 VAL=3 M V30 11 C -4.697617 -0.770090 0.140719 0 VAL=3 M V30 12 C -5.141368 0.434682 -0.215724 0 VAL=3 M V30 13 C -4.297322 1.572045 -0.281252 0 VAL=3 M V30 14 C -2.977900 1.368867 0.028605 0 VAL=3 M V30 15 C -2.387508 0.077882 0.013438 0 VAL=3 M V30 16 C -1.026973 -0.103610 -0.013398 0 VAL=3 M V30 17 N 0.099155 0.681733 -0.178592 0 M V30 18 C 3.283035 -1.264482 0.577838 0 VAL=3 M V30 19 S 4.981377 -1.123582 0.308559 0 M V30 20 H 6.172984 1.988207 0.967418 0 M V30 21 H 5.728394 2.468328 -0.525962 0 M V30 22 H 6.796856 1.001456 -0.474979 0 M V30 23 H 3.266531 1.856815 -0.945027 0 M V30 24 H -1.057120 -3.515863 0.078113 0 M V30 25 H -3.202289 -3.110214 0.415518 0 M V30 26 H -5.338598 -1.628841 0.255849 0 M V30 27 H -6.219581 0.534568 -0.373096 0 M V30 28 H -4.836735 2.490793 -0.198941 0 M V30 29 H -2.277614 2.182244 -0.104467 0 M V30 30 H 0.105561 1.618626 0.267185 0 M V30 31 H 2.774622 -2.222323 0.610489 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 18 M V30 11 1 5 6 M V30 12 1 5 17 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 24 M V30 18 1 9 10 M V30 19 1 9 25 M V30 20 1 10 11 M V30 21 1 10 15 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 16 17 M V30 32 1 17 30 M V30 33 1 18 19 M V30 34 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

16eb2e449cb30b629dfe93176deee3a06d2f48546825c27f79be9e61f3bcb60c

[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 5.139 2.211 -0.142 C 4.482 0.882 -0.194 C 3.183 0.677 -0.340 C 2.671 -0.632 0.075 C 1.278 -0.993 -0.118 N 0.647 -2.178 -0.077 C -0.710 -1.928 -0.120 C -1.831 -2.762 -0.006 N -2.991 -2.147 -0.079 C -3.259 -0.804 0.078 C -4.569 -0.368 0.151 C -4.842 0.962 0.065 C -3.812 1.954 0.033 C -2.476 1.534 -0.010 C -2.164 0.147 0.024 C -0.888 -0.529 -0.178 N 0.317 0.005 -0.252 C 3.684 -1.372 0.543 S 5.197 -0.583 0.535 H 4.390 3.028 -0.312 H 5.861 2.465 -0.864 H 5.566 2.378 0.869 H 2.479 1.368 -0.779 H -1.867 -3.880 -0.007 H -3.779 -2.791 -0.132 H -5.291 -1.139 0.236 H -5.905 1.236 0.079 H -4.038 2.916 -0.280 H -1.672 2.289 0.053 H 0.593 1.001 -0.350 H 3.725 -2.411 0.827[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.1386 2.2106 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 0.8821 -0.1942 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1833 0.6765 -0.3399 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6710 -0.6325 0.0748 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2785 -0.9930 -0.1179 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6467 -2.1781 -0.0767 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.7098 -1.9280 -0.1198 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8315 -2.7616 -0.0065 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9910 -2.1473 -0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -0.8044 0.0783 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5693 -0.3684 0.1515 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8417 0.9623 0.0654 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8122 1.9537 0.0329 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4759 1.5337 -0.0098 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1637 0.1468 0.0236 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8881 -0.5294 -0.1781 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3171 0.0046 -0.2518 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 -1.3723 0.5435 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1965 -0.5833 0.5347 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 3.0285 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8608 2.4649 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5664 2.3777 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 1.3675 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 -3.8799 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 -2.7913 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2908 -1.1390 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9051 1.2357 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0377 2.9164 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 2.2893 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 1.0008 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 -2.4106 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.138564 2.210605 -0.142246 0 M V30 2 C 4.482242 0.882149 -0.194241 0 VAL=3 M V30 3 C 3.183281 0.676517 -0.339904 0 VAL=3 M V30 4 C 2.670966 -0.632481 0.074752 0 VAL=3 M V30 5 C 1.278477 -0.993030 -0.117934 0 VAL=3 M V30 6 N 0.646663 -2.178145 -0.076741 0 VAL=2 M V30 7 C -0.709847 -1.927999 -0.119822 0 VAL=3 M V30 8 C -1.831486 -2.761627 -0.006458 0 VAL=3 M V30 9 N -2.991026 -2.147284 -0.078720 0 M V30 10 C -3.259404 -0.804403 0.078274 0 VAL=3 M V30 11 C -4.569331 -0.368402 0.151457 0 VAL=3 M V30 12 C -4.841722 0.962326 0.065368 0 VAL=3 M V30 13 C -3.812187 1.953683 0.032927 0 VAL=3 M V30 14 C -2.475888 1.533685 -0.009827 0 VAL=3 M V30 15 C -2.163743 0.146764 0.023562 0 VAL=3 M V30 16 C -0.888070 -0.529376 -0.178139 0 VAL=3 M V30 17 N 0.317057 0.004620 -0.251848 0 M V30 18 C 3.684162 -1.372265 0.543476 0 VAL=3 M V30 19 S 5.196536 -0.583282 0.534720 0 M V30 20 H 4.390310 3.028473 -0.311972 0 M V30 21 H 5.860815 2.464891 -0.863653 0 M V30 22 H 5.566449 2.377690 0.868899 0 M V30 23 H 2.478911 1.367522 -0.778801 0 M V30 24 H -1.866821 -3.879932 -0.007052 0 M V30 25 H -3.779185 -2.791304 -0.132154 0 M V30 26 H -5.290800 -1.139029 0.236257 0 M V30 27 H -5.905079 1.235728 0.079369 0 M V30 28 H -4.037733 2.916388 -0.280221 0 M V30 29 H -1.671662 2.289326 0.053205 0 M V30 30 H 0.593430 1.000846 -0.349894 0 M V30 31 H 3.724616 -2.410569 0.827241 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 18 M V30 11 1 5 6 M V30 12 1 5 17 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 24 M V30 18 1 9 10 M V30 19 1 9 25 M V30 20 1 10 11 M V30 21 1 10 15 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 16 17 M V30 32 1 17 30 M V30 33 1 18 19 M V30 34 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

9d858013efb561eb2196eddefd9a62c2d9454ca7a5ff2ae5fdb58e411c68da30

[H].[H].[H].[H]C1SC(C)C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 5.362 2.047 -0.263 C 4.564 0.802 -0.084 C 3.172 0.845 -0.058 C 2.652 -0.446 0.230 C 1.214 -0.754 0.209 N 0.672 -1.974 0.201 C -0.654 -1.779 0.148 C -1.693 -2.690 0.041 N -2.983 -2.294 -0.025 C -3.248 -0.927 -0.099 C -4.562 -0.500 -0.319 C -4.873 0.863 -0.334 C -3.902 1.860 -0.046 C -2.557 1.466 0.143 C -2.268 0.074 0.050 C -0.924 -0.351 0.159 N 0.263 0.245 0.137 C 3.585 -1.431 0.383 S 5.181 -0.741 0.130 H 4.726 2.851 -0.892 H 6.428 1.805 -0.771 H 5.605 2.573 0.913 H 2.616 1.804 -0.241 H -1.433 -3.790 -0.088 H -3.792 -2.955 -0.009 H -5.329 -1.214 -0.585 H -5.844 1.278 -0.611 H -4.170 2.930 0.096 H -1.728 2.173 0.319 H 0.546 1.179 -0.124 H 3.433 -2.508 0.657[\XYZ]

[V2000] ChemNLP 3D 31 31 0 0 0 0 0 0 0 0999 V2000 5.3623 2.0474 -0.2635 C 0 0 0 0 0 1 0 0 0 0 0 0 4.5637 0.8016 -0.0845 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1718 0.8449 -0.0584 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6520 -0.4463 0.2298 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2141 -0.7540 0.2094 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6723 -1.9739 0.2007 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6539 -1.7789 0.1478 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6930 -2.6903 0.0407 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9833 -2.2942 -0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 -0.9267 -0.0989 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5622 -0.5000 -0.3194 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8731 0.8633 -0.3336 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9021 1.8597 -0.0458 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5572 1.4655 0.1426 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2677 0.0739 0.0502 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9241 -0.3514 0.1586 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2626 0.2453 0.1371 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 -1.4305 0.3834 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1813 -0.7411 0.1301 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7264 2.8506 -0.8920 H 0 0 0 0 0 15 0 0 0 0 0 0 6.4283 1.8052 -0.7705 H 0 0 0 0 0 15 0 0 0 0 0 0 5.6046 2.5733 0.9128 H 0 0 0 0 0 15 0 0 0 0 0 0 2.6162 1.8041 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -3.7901 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 -2.9552 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3286 -1.2140 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8443 1.2780 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 2.9298 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 2.1732 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 1.1785 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 -2.5084 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.362322 2.047437 -0.263493 0 VAL=1 M V30 2 C 4.563682 0.801551 -0.084472 0 VAL=3 M V30 3 C 3.171810 0.844877 -0.058398 0 VAL=3 M V30 4 C 2.652047 -0.446350 0.229822 0 VAL=3 M V30 5 C 1.214090 -0.754026 0.209443 0 VAL=3 M V30 6 N 0.672282 -1.973934 0.200686 0 VAL=2 M V30 7 C -0.653947 -1.778906 0.147768 0 VAL=3 M V30 8 C -1.692977 -2.690324 0.040676 0 VAL=3 M V30 9 N -2.983318 -2.294216 -0.025073 0 M V30 10 C -3.247812 -0.926718 -0.098892 0 VAL=3 M V30 11 C -4.562227 -0.499998 -0.319396 0 VAL=3 M V30 12 C -4.873136 0.863298 -0.333584 0 VAL=3 M V30 13 C -3.902084 1.859717 -0.045811 0 VAL=3 M V30 14 C -2.557245 1.465511 0.142598 0 VAL=3 M V30 15 C -2.267747 0.073944 0.050162 0 VAL=3 M V30 16 C -0.924063 -0.351405 0.158605 0 VAL=3 M V30 17 N 0.262600 0.245265 0.137103 0 M V30 18 C 3.585074 -1.430529 0.383433 0 VAL=3 M V30 19 S 5.181331 -0.741070 0.130134 0 M V30 20 H 4.726442 2.850560 -0.892043 0 VAL=-1 M V30 21 H 6.428298 1.805223 -0.770548 0 VAL=-1 M V30 22 H 5.604588 2.573339 0.912758 0 VAL=-1 M V30 23 H 2.616152 1.804103 -0.240957 0 M V30 24 H -1.433322 -3.790094 -0.087829 0 M V30 25 H -3.792469 -2.955238 -0.009369 0 M V30 26 H -5.328556 -1.214047 -0.584646 0 M V30 27 H -5.844270 1.278002 -0.610558 0 M V30 28 H -4.170095 2.929816 0.095979 0 M V30 29 H -1.728306 2.173160 0.318590 0 M V30 30 H 0.546423 1.178542 -0.123662 0 M V30 31 H 3.432920 -2.508449 0.657004 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 19 M V30 4 1 3 4 M V30 5 1 3 23 M V30 6 1 4 5 M V30 7 1 4 18 M V30 8 1 5 6 M V30 9 1 5 17 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 16 M V30 13 1 8 9 M V30 14 1 8 24 M V30 15 1 9 10 M V30 16 1 9 25 M V30 17 1 10 11 M V30 18 1 10 15 M V30 19 1 11 12 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 17 30 M V30 30 1 18 19 M V30 31 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

9fa45bf05bc2986a9cfd44b27595b06d8776fd790ccb73c9fc4d67d5e5953d18

[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 5.679 1.940 0.375 C 4.684 0.853 0.222 C 3.313 0.952 0.203 C 2.654 -0.368 -0.023 C 1.238 -0.634 0.020 N 0.732 -1.844 0.264 C -0.625 -1.710 0.187 C -1.655 -2.647 0.339 N -2.916 -2.212 0.174 C -3.316 -0.904 0.044 C -4.655 -0.606 0.091 C -5.010 0.717 -0.110 C -4.070 1.737 -0.343 C -2.732 1.468 -0.327 C -2.316 0.124 -0.125 C -0.995 -0.353 -0.057 N 0.201 0.278 -0.191 C 3.573 -1.419 -0.022 S 5.189 -0.856 -0.017 H 5.259 2.904 0.053 H 6.626 1.712 -0.270 H 5.931 2.053 1.505 H 2.783 1.926 0.284 H -1.494 -3.729 0.449 H -3.706 -2.870 0.132 H -5.404 -1.398 0.163 H -6.031 1.079 -0.161 H -4.390 2.796 -0.418 H -2.006 2.274 -0.516 H 0.268 1.253 -0.553 H 3.270 -2.458 -0.188[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.6790 1.9397 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 0.8531 0.2219 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3133 0.9525 0.2033 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6539 -0.3680 -0.0228 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2375 -0.6342 0.0200 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7317 -1.8442 0.2638 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6250 -1.7103 0.1871 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6548 -2.6472 0.3393 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9165 -2.2118 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3158 -0.9036 0.0439 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6554 -0.6063 0.0910 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0097 0.7169 -0.1102 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0699 1.7368 -0.3428 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7322 1.4677 -0.3271 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3159 0.1241 -0.1248 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9952 -0.3526 -0.0569 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2008 0.2779 -0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -1.4193 -0.0223 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1894 -0.8563 -0.0167 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 2.9040 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6265 1.7122 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 2.0530 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 1.9257 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -3.7286 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7063 -2.8703 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -1.3976 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 1.0791 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 2.7962 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0064 2.2744 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 1.2526 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 -2.4584 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.679007 1.939733 0.375078 0 M V30 2 C 4.684230 0.853108 0.221897 0 VAL=3 M V30 3 C 3.313293 0.952450 0.203306 0 VAL=3 M V30 4 C 2.653868 -0.368017 -0.022764 0 VAL=3 M V30 5 C 1.237502 -0.634151 0.019976 0 VAL=3 M V30 6 N 0.731731 -1.844249 0.263778 0 VAL=2 M V30 7 C -0.625024 -1.710282 0.187076 0 VAL=3 M V30 8 C -1.654770 -2.647162 0.339300 0 VAL=3 M V30 9 N -2.916499 -2.211845 0.174006 0 M V30 10 C -3.315809 -0.903646 0.043899 0 VAL=3 M V30 11 C -4.655378 -0.606320 0.090960 0 VAL=3 M V30 12 C -5.009737 0.716883 -0.110204 0 VAL=3 M V30 13 C -4.069905 1.736775 -0.342760 0 VAL=3 M V30 14 C -2.732235 1.467668 -0.327108 0 VAL=3 M V30 15 C -2.315909 0.124143 -0.124800 0 VAL=3 M V30 16 C -0.995167 -0.352559 -0.056925 0 VAL=3 M V30 17 N 0.200783 0.277857 -0.190518 0 M V30 18 C 3.572933 -1.419303 -0.022314 0 VAL=3 M V30 19 S 5.189445 -0.856308 -0.016746 0 M V30 20 H 5.259010 2.904009 0.052754 0 M V30 21 H 6.626470 1.712233 -0.270377 0 M V30 22 H 5.931431 2.052955 1.505043 0 M V30 23 H 2.783143 1.925657 0.284452 0 M V30 24 H -1.493983 -3.728561 0.448797 0 M V30 25 H -3.706302 -2.870257 0.132247 0 M V30 26 H -5.404072 -1.397626 0.163108 0 M V30 27 H -6.030733 1.079052 -0.160942 0 M V30 28 H -4.389686 2.796203 -0.418090 0 M V30 29 H -2.006403 2.274372 -0.516093 0 M V30 30 H 0.267805 1.252580 -0.553116 0 M V30 31 H 3.269557 -2.458370 -0.188215 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 18 M V30 11 1 5 6 M V30 12 1 5 17 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 24 M V30 18 1 9 10 M V30 19 1 9 25 M V30 20 1 10 11 M V30 21 1 10 15 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 16 17 M V30 32 1 17 30 M V30 33 1 18 19 M V30 34 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

41eb0c4a544348c20a21332a3b16b2b998d5e34aafcda37b7ce6b4316195d896

[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 5.453 2.056 -0.093 C 4.519 0.912 0.171 C 3.163 0.882 0.330 C 2.571 -0.440 0.275 C 1.204 -0.711 0.259 N 0.736 -1.951 0.421 C -0.627 -1.830 0.263 C -1.702 -2.695 0.211 N -2.932 -2.208 -0.040 C -3.208 -0.883 -0.097 C -4.566 -0.521 -0.228 C -4.860 0.827 -0.299 C -3.891 1.812 -0.234 C -2.572 1.512 -0.066 C -2.215 0.106 -0.063 C -0.945 -0.466 0.014 N 0.262 0.206 0.049 C 3.587 -1.409 0.134 S 5.125 -0.790 -0.122 H 4.875 2.943 -0.610 H 6.300 1.665 -0.817 H 5.889 2.255 0.923 H 2.595 1.865 0.622 H -1.572 -3.750 0.295 H -3.817 -2.773 0.068 H -5.354 -1.205 -0.233 H -5.935 1.012 -0.217 H -4.269 2.861 -0.315 H -1.776 2.255 0.045 H 0.341 1.212 0.173 H 3.461 -2.503 0.118[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.4534 2.0562 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 0.9119 0.1713 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1632 0.8815 0.3297 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5709 -0.4398 0.2751 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2043 -0.7112 0.2590 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7355 -1.9512 0.4215 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6269 -1.8303 0.2625 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7019 -2.6950 0.2114 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9320 -2.2080 -0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -0.8827 -0.0971 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5663 -0.5215 -0.2280 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8603 0.8275 -0.2989 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8912 1.8118 -0.2341 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5717 1.5118 -0.0656 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2153 0.1064 -0.0630 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9449 -0.4659 0.0144 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2618 0.2064 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 -1.4089 0.1344 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1253 -0.7903 -0.1221 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 2.9429 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 1.6649 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 2.2546 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 1.8654 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 -3.7501 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 -2.7730 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3535 -1.2050 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 1.0115 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 2.8613 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 2.2554 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3406 1.2120 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -2.5027 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.453369 2.056185 -0.092941 0 M V30 2 C 4.519403 0.911894 0.171329 0 VAL=3 M V30 3 C 3.163192 0.881520 0.329672 0 VAL=3 M V30 4 C 2.570893 -0.439764 0.275082 0 VAL=3 M V30 5 C 1.204310 -0.711250 0.259022 0 VAL=3 M V30 6 N 0.735526 -1.951190 0.421455 0 VAL=2 M V30 7 C -0.626915 -1.830260 0.262547 0 VAL=3 M V30 8 C -1.701950 -2.695048 0.211387 0 VAL=3 M V30 9 N -2.931957 -2.207999 -0.040426 0 M V30 10 C -3.208052 -0.882678 -0.097118 0 VAL=3 M V30 11 C -4.566276 -0.521480 -0.228025 0 VAL=3 M V30 12 C -4.860265 0.827457 -0.298879 0 VAL=3 M V30 13 C -3.891210 1.811839 -0.234108 0 VAL=3 M V30 14 C -2.571748 1.511779 -0.065621 0 VAL=3 M V30 15 C -2.215332 0.106350 -0.062966 0 VAL=3 M V30 16 C -0.944897 -0.465919 0.014373 0 VAL=3 M V30 17 N 0.261823 0.206429 0.049439 0 M V30 18 C 3.587053 -1.408881 0.134379 0 VAL=3 M V30 19 S 5.125260 -0.790255 -0.122142 0 M V30 20 H 4.874636 2.942876 -0.610005 0 M V30 21 H 6.299706 1.664924 -0.816502 0 M V30 22 H 5.889444 2.254586 0.923346 0 M V30 23 H 2.594620 1.865436 0.621744 0 M V30 24 H -1.571693 -3.750129 0.295285 0 M V30 25 H -3.816609 -2.772961 0.067578 0 M V30 26 H -5.353531 -1.204959 -0.232743 0 M V30 27 H -5.935104 1.011526 -0.216673 0 M V30 28 H -4.269094 2.861335 -0.314534 0 M V30 29 H -1.775762 2.255383 0.044971 0 M V30 30 H 0.340557 1.211981 0.172784 0 M V30 31 H 3.460814 -2.502661 0.117870 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 18 M V30 11 1 5 6 M V30 12 1 5 17 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 24 M V30 18 1 9 10 M V30 19 1 9 25 M V30 20 1 10 11 M V30 21 1 10 15 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 16 17 M V30 32 1 17 30 M V30 33 1 18 19 M V30 34 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

6072db716a5e6a71b768b5e997a60dbd9024642a233d581de53aff4bb182fcae

[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 6.229 -0.910 0.199 C 4.883 -0.273 0.129 C 3.670 -0.881 0.141 C 2.586 0.050 0.059 C 1.219 -0.376 0.057 N 0.810 -1.623 0.126 C -0.554 -1.584 0.095 C -1.478 -2.610 0.139 N -2.775 -2.284 0.091 C -3.259 -0.999 -0.000 C -4.645 -0.778 -0.044 C -5.125 0.507 -0.135 C -4.243 1.599 -0.185 C -2.885 1.404 -0.143 C -2.358 0.098 -0.050 C -0.988 -0.234 0.000 N 0.139 0.499 -0.021 C 3.032 1.351 -0.013 S 4.733 1.449 0.017 H 6.127 -1.993 0.265 H 6.815 -0.665 -0.688 H 6.777 -0.554 1.072 H 3.512 -1.947 0.205 H -1.222 -3.660 0.211 H -3.461 -3.029 0.123 H -5.320 -1.626 -0.005 H -6.193 0.682 -0.169 H -4.645 2.603 -0.256 H -2.201 2.243 -0.181 H 0.205 1.503 -0.084 H 2.433 2.245 -0.083[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 6.2289 -0.9104 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -0.2732 0.1295 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6702 -0.8809 0.1413 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5857 0.0499 0.0590 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2187 -0.3761 0.0565 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8097 -1.6228 0.1261 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5538 -1.5845 0.0945 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4776 -2.6101 0.1393 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7748 -2.2838 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 -0.9991 -0.0002 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6448 -0.7784 -0.0436 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1245 0.5072 -0.1347 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2434 1.5995 -0.1846 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8852 1.4039 -0.1433 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3584 0.0979 -0.0499 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9883 -0.2342 0.0002 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1391 0.4986 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 1.3510 -0.0132 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7330 1.4493 0.0175 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1273 -1.9930 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8148 -0.6651 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -0.5539 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -1.9475 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 -3.6600 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -3.0289 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3196 -1.6258 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1932 0.6819 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 2.6032 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 2.2433 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 1.5026 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 2.2451 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.228942 -0.910432 0.198942 0 M V30 2 C 4.883457 -0.273170 0.129500 0 VAL=3 M V30 3 C 3.670233 -0.880853 0.141270 0 VAL=3 M V30 4 C 2.585660 0.049927 0.058966 0 VAL=3 M V30 5 C 1.218680 -0.376125 0.056525 0 VAL=3 M V30 6 N 0.809651 -1.622804 0.126146 0 VAL=2 M V30 7 C -0.553765 -1.584469 0.094522 0 VAL=3 M V30 8 C -1.477644 -2.610054 0.139321 0 VAL=3 M V30 9 N -2.774757 -2.283789 0.091027 0 M V30 10 C -3.259203 -0.999063 -0.000177 0 VAL=3 M V30 11 C -4.644785 -0.778427 -0.043635 0 VAL=3 M V30 12 C -5.124538 0.507160 -0.134704 0 VAL=3 M V30 13 C -4.243353 1.599463 -0.184554 0 VAL=3 M V30 14 C -2.885172 1.403862 -0.143273 0 VAL=3 M V30 15 C -2.358430 0.097940 -0.049904 0 VAL=3 M V30 16 C -0.988335 -0.234197 0.000200 0 VAL=3 M V30 17 N 0.139086 0.498648 -0.021422 0 M V30 18 C 3.031584 1.350958 -0.013163 0 VAL=3 M V30 19 S 4.732982 1.449306 0.017499 0 M V30 20 H 6.127266 -1.993044 0.265146 0 M V30 21 H 6.814820 -0.665118 -0.687963 0 M V30 22 H 6.776647 -0.553910 1.072418 0 M V30 23 H 3.512148 -1.947454 0.205425 0 M V30 24 H -1.222274 -3.660039 0.210973 0 M V30 25 H -3.461302 -3.028861 0.123314 0 M V30 26 H -5.319627 -1.625800 -0.004773 0 M V30 27 H -6.193244 0.681904 -0.168514 0 M V30 28 H -4.644721 2.603222 -0.256242 0 M V30 29 H -2.200735 2.243281 -0.181433 0 M V30 30 H 0.205483 1.502588 -0.084302 0 M V30 31 H 2.433303 2.245077 -0.082933 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 18 M V30 11 1 5 6 M V30 12 1 5 17 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 24 M V30 18 1 9 10 M V30 19 1 9 25 M V30 20 1 10 11 M V30 21 1 10 15 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 16 17 M V30 32 1 17 30 M V30 33 1 18 19 M V30 34 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

5805a875ad4dca10b4f21c7b3850c54ddec24e3033abe52a4a1f1c0cebdbf060

[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 5.825 -0.353 1.218 C 4.746 -0.047 0.267 C 3.697 -0.884 0.090 C 2.573 -0.240 -0.465 C 1.265 -0.805 -0.304 N 0.746 -2.025 -0.417 C -0.551 -1.843 -0.061 C -1.585 -2.735 0.114 N -2.823 -2.205 0.039 C -3.093 -0.822 0.149 C -4.442 -0.530 -0.273 C -4.819 0.767 -0.214 C -3.862 1.756 0.156 C -2.580 1.510 0.537 C -2.118 0.140 0.394 C -0.818 -0.377 0.139 N 0.333 0.181 0.080 C 2.809 1.132 -0.730 S 4.338 1.553 -0.151 H 6.534 -0.992 0.694 H 6.329 0.522 1.535 H 5.439 -0.845 2.161 H 3.599 -1.955 0.308 H -1.435 -3.834 0.244 H -3.679 -2.841 -0.139 H -5.070 -1.385 -0.542 H -5.833 1.088 -0.455 H -4.101 2.786 0.031 H -1.910 2.314 0.859 H 0.562 1.147 0.294 H 2.342 1.770 -1.471[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.8246 -0.3528 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7457 -0.0467 0.2671 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6965 -0.8842 0.0897 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5733 -0.2401 -0.4653 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2652 -0.8049 -0.3037 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7463 -2.0252 -0.4174 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5515 -1.8429 -0.0608 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5851 -2.7346 0.1137 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8233 -2.2052 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 -0.8223 0.1492 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4418 -0.5298 -0.2730 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8192 0.7669 -0.2144 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8623 1.7563 0.1557 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5803 1.5098 0.5369 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1177 0.1395 0.3936 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8180 -0.3774 0.1385 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3333 0.1806 0.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 1.1317 -0.7300 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3383 1.5530 -0.1512 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5343 -0.9917 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 0.5218 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 -0.8445 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -1.9545 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -3.8341 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 -2.8415 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 -1.3846 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 1.0875 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 2.7861 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 2.3144 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 1.1468 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 1.7705 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.824568 -0.352827 1.218377 0 M V30 2 C 4.745666 -0.046690 0.267120 0 VAL=3 M V30 3 C 3.696547 -0.884189 0.089678 0 VAL=3 M V30 4 C 2.573272 -0.240063 -0.465265 0 VAL=3 M V30 5 C 1.265244 -0.804871 -0.303722 0 VAL=3 M V30 6 N 0.746306 -2.025204 -0.417385 0 VAL=2 M V30 7 C -0.551465 -1.842910 -0.060805 0 VAL=3 M V30 8 C -1.585075 -2.734617 0.113667 0 VAL=3 M V30 9 N -2.823303 -2.205218 0.038508 0 M V30 10 C -3.093345 -0.822263 0.149223 0 VAL=3 M V30 11 C -4.441790 -0.529841 -0.273015 0 VAL=3 M V30 12 C -4.819202 0.766893 -0.214426 0 VAL=3 M V30 13 C -3.862347 1.756335 0.155714 0 VAL=3 M V30 14 C -2.580277 1.509783 0.536902 0 VAL=3 M V30 15 C -2.117688 0.139503 0.393625 0 VAL=3 M V30 16 C -0.817991 -0.377378 0.138504 0 VAL=3 M V30 17 N 0.333284 0.180596 0.080396 0 M V30 18 C 2.809101 1.131695 -0.730038 0 VAL=3 M V30 19 S 4.338291 1.553001 -0.151152 0 M V30 20 H 6.534320 -0.991654 0.694132 0 M V30 21 H 6.329199 0.521826 1.534737 0 M V30 22 H 5.439154 -0.844509 2.160772 0 M V30 23 H 3.599088 -1.954541 0.307949 0 M V30 24 H -1.434961 -3.834083 0.243998 0 M V30 25 H -3.678503 -2.841488 -0.139472 0 M V30 26 H -5.070035 -1.384644 -0.541583 0 M V30 27 H -5.832788 1.087501 -0.454827 0 M V30 28 H -4.100935 2.786113 0.031447 0 M V30 29 H -1.910181 2.314398 0.859255 0 M V30 30 H 0.561674 1.146773 0.294417 0 M V30 31 H 2.342099 1.770484 -1.470562 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 18 M V30 11 1 5 6 M V30 12 1 5 17 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 24 M V30 18 1 9 10 M V30 19 1 9 25 M V30 20 1 10 11 M V30 21 1 10 15 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 16 17 M V30 32 1 17 30 M V30 33 1 18 19 M V30 34 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

7adc00735de3e7ddcf969d044071f0c2638221b5ea0ceeabfb4a4f28787e90a0

[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 6.088 -0.869 -0.687 C 4.782 -0.242 -0.389 C 3.690 -0.862 0.120 C 2.655 0.049 0.577 C 1.221 -0.391 0.539 N 0.754 -1.627 0.579 C -0.596 -1.706 0.349 C -1.620 -2.697 0.347 N -2.855 -2.246 0.137 C -3.183 -0.976 -0.167 C -4.558 -0.716 -0.397 C -5.114 0.526 -0.556 C -4.211 1.604 -0.404 C -2.856 1.417 -0.249 C -2.236 0.070 -0.124 C -0.946 -0.306 0.190 N 0.234 0.433 0.233 C 3.045 1.342 0.556 S 4.735 1.509 -0.007 H 6.620 -0.392 -1.479 H 6.690 -0.710 0.186 H 6.105 -1.936 -0.773 H 3.539 -1.938 0.002 H -1.568 -3.811 0.451 H -3.576 -2.990 0.170 H -5.140 -1.678 -0.641 H -6.195 0.670 -0.554 H -4.605 2.602 -0.679 H -2.198 2.295 -0.203 H 0.327 1.419 0.056 H 2.397 2.225 0.654[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 6.0884 -0.8690 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 -0.2424 -0.3890 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6902 -0.8620 0.1198 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6554 0.0487 0.5766 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2213 -0.3913 0.5391 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7535 -1.6265 0.5791 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5958 -1.7057 0.3492 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6199 -2.6972 0.3469 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8554 -2.2458 0.1373 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 -0.9760 -0.1670 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5576 -0.7159 -0.3968 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1145 0.5262 -0.5563 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2111 1.6041 -0.4036 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8556 1.4171 -0.2492 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2358 0.0699 -0.1239 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9461 -0.3060 0.1903 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2340 0.4335 0.2331 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 1.3418 0.5559 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7348 1.5093 -0.0065 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6198 -0.3916 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 -0.7102 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1049 -1.9363 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -1.9385 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 -3.8113 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 -2.9904 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 -1.6782 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1951 0.6698 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6051 2.6022 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 2.2952 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 1.4194 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 2.2250 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.088355 -0.869016 -0.686804 0 M V30 2 C 4.782152 -0.242449 -0.389024 0 VAL=3 M V30 3 C 3.690240 -0.862049 0.119758 0 VAL=3 M V30 4 C 2.655430 0.048749 0.576644 0 VAL=3 M V30 5 C 1.221290 -0.391329 0.539137 0 VAL=3 M V30 6 N 0.753545 -1.626538 0.579121 0 VAL=2 M V30 7 C -0.595838 -1.705729 0.349246 0 VAL=3 M V30 8 C -1.619909 -2.697206 0.346852 0 VAL=3 M V30 9 N -2.855389 -2.245759 0.137299 0 M V30 10 C -3.183006 -0.975985 -0.166990 0 VAL=3 M V30 11 C -4.557581 -0.715943 -0.396834 0 VAL=3 M V30 12 C -5.114496 0.526249 -0.556280 0 VAL=3 M V30 13 C -4.211141 1.604059 -0.403577 0 VAL=3 M V30 14 C -2.855591 1.417092 -0.249189 0 VAL=3 M V30 15 C -2.235776 0.069932 -0.123865 0 VAL=3 M V30 16 C -0.946062 -0.305979 0.190251 0 VAL=3 M V30 17 N 0.233997 0.433453 0.233085 0 M V30 18 C 3.045249 1.341811 0.555948 0 VAL=3 M V30 19 S 4.734849 1.509338 -0.006540 0 M V30 20 H 6.619797 -0.391587 -1.479237 0 M V30 21 H 6.690117 -0.710232 0.186090 0 M V30 22 H 6.104860 -1.936335 -0.772764 0 M V30 23 H 3.539267 -1.938456 0.001726 0 M V30 24 H -1.568282 -3.811266 0.450965 0 M V30 25 H -3.575601 -2.990395 0.169862 0 M V30 26 H -5.140002 -1.678202 -0.640872 0 M V30 27 H -6.195060 0.669802 -0.553950 0 M V30 28 H -4.605117 2.602210 -0.678845 0 M V30 29 H -2.197951 2.295237 -0.203049 0 M V30 30 H 0.327162 1.419387 0.056344 0 M V30 31 H 2.397298 2.224966 0.654039 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 18 M V30 11 1 5 6 M V30 12 1 5 17 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 24 M V30 18 1 9 10 M V30 19 1 9 25 M V30 20 1 10 11 M V30 21 1 10 15 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 16 17 M V30 32 1 17 30 M V30 33 1 18 19 M V30 34 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

c6c48a57623c0d10f4ea20fb31776075a759bc10a7957d4510465f955f0bb6c1

[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 6.263 -0.714 0.216 C 4.933 -0.140 0.228 C 3.801 -0.887 0.209 C 2.591 -0.088 -0.012 C 1.275 -0.595 0.013 N 0.791 -1.788 0.178 C -0.610 -1.728 -0.054 C -1.607 -2.665 0.157 N -2.840 -2.233 0.095 C -3.204 -0.933 -0.041 C -4.542 -0.618 0.073 C -4.983 0.678 0.278 C -4.135 1.716 -0.138 C -2.754 1.437 -0.276 C -2.271 0.077 -0.187 C -0.922 -0.398 -0.332 N 0.262 0.348 -0.323 C 2.801 1.259 -0.005 S 4.508 1.533 0.158 H 6.845 -0.521 -0.752 H 6.895 -0.444 1.091 H 6.034 -1.727 0.217 H 3.793 -1.963 0.259 H -1.357 -3.748 0.367 H -3.541 -2.979 0.110 H -5.298 -1.413 0.196 H -6.025 0.892 0.507 H -4.772 2.643 -0.224 H -2.099 2.245 -0.651 H 0.312 1.311 -0.215 H 2.113 2.079 -0.115[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 6.2625 -0.7140 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -0.1405 0.2277 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8007 -0.8872 0.2090 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5911 -0.0880 -0.0117 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2747 -0.5953 0.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7910 -1.7885 0.1779 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6105 -1.7276 -0.0541 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6072 -2.6651 0.1569 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8402 -2.2330 0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2042 -0.9327 -0.0408 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5425 -0.6182 0.0729 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9827 0.6784 0.2783 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1349 1.7163 -0.1379 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7540 1.4373 -0.2756 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2707 0.0770 -0.1873 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9224 -0.3981 -0.3316 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2621 0.3476 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 1.2591 -0.0050 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5077 1.5329 0.1579 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8453 -0.5208 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 -0.4444 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -1.7271 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -1.9632 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 -3.7477 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 -2.9789 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2983 -1.4128 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0247 0.8925 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 2.6434 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 2.2446 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 1.3108 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 2.0792 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.262515 -0.713980 0.215935 0 M V30 2 C 4.932831 -0.140468 0.227712 0 VAL=3 M V30 3 C 3.800738 -0.887225 0.209047 0 VAL=3 M V30 4 C 2.591053 -0.088045 -0.011656 0 VAL=3 M V30 5 C 1.274736 -0.595326 0.012990 0 VAL=3 M V30 6 N 0.790964 -1.788471 0.177944 0 VAL=2 M V30 7 C -0.610459 -1.727640 -0.054145 0 VAL=3 M V30 8 C -1.607201 -2.665057 0.156900 0 VAL=3 M V30 9 N -2.840201 -2.232986 0.095125 0 M V30 10 C -3.204219 -0.932709 -0.040763 0 VAL=3 M V30 11 C -4.542475 -0.618250 0.072943 0 VAL=3 M V30 12 C -4.982750 0.678352 0.278337 0 VAL=3 M V30 13 C -4.134936 1.716320 -0.137869 0 VAL=3 M V30 14 C -2.754038 1.437329 -0.275625 0 VAL=3 M V30 15 C -2.270697 0.076972 -0.187314 0 VAL=3 M V30 16 C -0.922395 -0.398081 -0.331627 0 VAL=3 M V30 17 N 0.262146 0.347647 -0.323188 0 M V30 18 C 2.800597 1.259105 -0.005034 0 VAL=3 M V30 19 S 4.507723 1.532882 0.157875 0 M V30 20 H 6.845344 -0.520764 -0.752279 0 M V30 21 H 6.894710 -0.444376 1.091371 0 M V30 22 H 6.033521 -1.727138 0.217234 0 M V30 23 H 3.793375 -1.963155 0.259180 0 M V30 24 H -1.356518 -3.747733 0.367024 0 M V30 25 H -3.540521 -2.978921 0.110309 0 M V30 26 H -5.298318 -1.412838 0.196376 0 M V30 27 H -6.024724 0.892464 0.507084 0 M V30 28 H -4.772280 2.643420 -0.223880 0 M V30 29 H -2.099445 2.244620 -0.650719 0 M V30 30 H 0.311544 1.310845 -0.214737 0 M V30 31 H 2.112674 2.079173 -0.114853 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 18 M V30 11 1 5 6 M V30 12 1 5 17 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 24 M V30 18 1 9 10 M V30 19 1 9 25 M V30 20 1 10 11 M V30 21 1 10 15 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 16 17 M V30 32 1 17 30 M V30 33 1 18 19 M V30 34 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

2d0ba7459dfedaf18e8df52d2842ad89e18cacddc9519e45c039a16302ee48b5

[H].[H].[H].[H]C1SC(C)C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 6.234 -0.894 -0.208 C 4.877 -0.275 0.064 C 3.612 -0.833 0.149 C 2.559 0.075 0.196 C 1.205 -0.366 0.205 N 0.798 -1.615 0.187 C -0.560 -1.645 0.235 C -1.489 -2.664 0.160 N -2.808 -2.305 0.127 C -3.256 -1.026 0.015 C -4.632 -0.770 -0.258 C -5.072 0.514 -0.482 C -4.215 1.639 -0.319 C -2.852 1.415 -0.100 C -2.335 0.090 0.086 C -1.000 -0.269 0.203 N 0.105 0.514 0.254 C 3.063 1.371 0.062 S 4.741 1.442 0.018 H 6.133 -1.930 0.529 H 6.255 -1.136 -1.592 H 7.334 -0.042 0.081 H 3.450 -1.924 0.162 H -1.210 -3.690 0.075 H -3.492 -3.021 0.119 H -5.248 -1.688 -0.305 H -6.086 0.765 -0.865 H -4.588 2.662 -0.395 H -2.153 2.274 0.038 H 0.139 1.512 0.360 H 2.471 2.230 -0.120[\XYZ]

[V2000] ChemNLP 3D 31 31 0 0 0 0 0 0 0 0999 V2000 6.2339 -0.8936 -0.2079 C 0 0 0 0 0 1 0 0 0 0 0 0 4.8770 -0.2748 0.0642 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6123 -0.8331 0.1492 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5592 0.0745 0.1957 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2045 -0.3657 0.2047 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7982 -1.6153 0.1875 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5601 -1.6452 0.2351 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4886 -2.6643 0.1602 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8081 -2.3051 0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 -1.0259 0.0147 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6324 -0.7702 -0.2576 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0723 0.5138 -0.4817 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2149 1.6386 -0.3192 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8521 1.4149 -0.1000 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3353 0.0899 0.0861 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0000 -0.2689 0.2029 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1054 0.5140 0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 1.3714 0.0620 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7412 1.4424 0.0184 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1326 -1.9298 0.5289 H 0 0 0 0 0 15 0 0 0 0 0 0 6.2550 -1.1357 -1.5916 H 0 0 0 0 0 15 0 0 0 0 0 0 7.3342 -0.0419 0.0808 H 0 0 0 0 0 15 0 0 0 0 0 0 3.4502 -1.9243 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 -3.6898 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 -3.0211 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 -1.6883 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0855 0.7655 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 2.6623 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 2.2735 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 1.5118 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 2.2295 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.233915 -0.893552 -0.207877 0 VAL=1 M V30 2 C 4.877003 -0.274807 0.064163 0 VAL=3 M V30 3 C 3.612278 -0.833076 0.149175 0 VAL=3 M V30 4 C 2.559163 0.074550 0.195662 0 VAL=3 M V30 5 C 1.204527 -0.365703 0.204704 0 VAL=3 M V30 6 N 0.798193 -1.615290 0.187484 0 VAL=2 M V30 7 C -0.560084 -1.645184 0.235148 0 VAL=3 M V30 8 C -1.488644 -2.664277 0.160235 0 VAL=3 M V30 9 N -2.808129 -2.305142 0.126880 0 M V30 10 C -3.256196 -1.025903 0.014681 0 VAL=3 M V30 11 C -4.632383 -0.770249 -0.257586 0 VAL=3 M V30 12 C -5.072251 0.513786 -0.481665 0 VAL=3 M V30 13 C -4.214900 1.638642 -0.319192 0 VAL=3 M V30 14 C -2.852098 1.414859 -0.100032 0 VAL=3 M V30 15 C -2.335309 0.089926 0.086110 0 VAL=3 M V30 16 C -1.000021 -0.268892 0.202903 0 VAL=3 M V30 17 N 0.105362 0.513975 0.253526 0 M V30 18 C 3.062971 1.371413 0.061978 0 VAL=3 M V30 19 S 4.741247 1.442423 0.018392 0 M V30 20 H 6.132615 -1.929785 0.528901 0 VAL=-1 M V30 21 H 6.255044 -1.135703 -1.591570 0 VAL=-1 M V30 22 H 7.334166 -0.041855 0.080792 0 VAL=-1 M V30 23 H 3.450222 -1.924280 0.162371 0 M V30 24 H -1.210124 -3.689847 0.075246 0 M V30 25 H -3.491581 -3.021061 0.118836 0 M V30 26 H -5.248038 -1.688255 -0.304711 0 M V30 27 H -6.085508 0.765482 -0.865207 0 M V30 28 H -4.588007 2.662316 -0.394948 0 M V30 29 H -2.153139 2.273537 0.038447 0 M V30 30 H 0.138588 1.511843 0.360114 0 M V30 31 H 2.471154 2.229547 -0.120209 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 19 M V30 4 1 3 4 M V30 5 1 3 23 M V30 6 1 4 5 M V30 7 1 4 18 M V30 8 1 5 6 M V30 9 1 5 17 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 16 M V30 13 1 8 9 M V30 14 1 8 24 M V30 15 1 9 10 M V30 16 1 9 25 M V30 17 1 10 11 M V30 18 1 10 15 M V30 19 1 11 12 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 17 30 M V30 30 1 18 19 M V30 31 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

df0e3161876b8a2ae9ad9574fdf04d7bea06711fef0aa34df5869bd628dc1855

[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 6.157 -1.003 0.383 C 4.868 -0.287 0.247 C 3.627 -0.867 0.140 C 2.559 0.081 -0.043 C 1.182 -0.299 0.002 N 0.804 -1.525 0.001 C -0.546 -1.524 0.018 C -1.428 -2.610 0.043 N -2.692 -2.271 0.076 C -3.233 -0.996 -0.002 C -4.610 -0.840 0.193 C -5.101 0.462 0.056 C -4.269 1.551 -0.225 C -2.891 1.389 -0.220 C -2.380 0.105 -0.098 C -1.001 -0.202 -0.018 N 0.078 0.550 -0.095 C 3.056 1.349 -0.133 S 4.771 1.411 0.048 H 6.042 -2.084 0.280 H 6.851 -0.585 -0.432 H 6.688 -0.845 1.357 H 3.449 -1.912 0.095 H -1.187 -3.649 0.182 H -3.365 -2.994 0.233 H -5.339 -1.615 0.406 H -6.207 0.522 0.028 H -4.804 2.495 -0.359 H -2.201 2.255 -0.279 H 0.111 1.574 -0.087 H 2.461 2.233 -0.125[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 6.1571 -1.0029 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -0.2873 0.2468 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6269 -0.8674 0.1401 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5586 0.0814 -0.0431 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1823 -0.2993 0.0019 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8037 -1.5246 0.0013 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5457 -1.5238 0.0177 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4281 -2.6097 0.0425 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6916 -2.2707 0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 -0.9956 -0.0019 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6099 -0.8405 0.1926 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1014 0.4621 0.0561 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2689 1.5506 -0.2249 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8914 1.3895 -0.2199 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3797 0.1047 -0.0984 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0011 -0.2018 -0.0183 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0780 0.5498 -0.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 1.3494 -0.1328 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7709 1.4110 0.0482 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0423 -2.0835 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8511 -0.5854 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -0.8450 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -1.9118 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 -3.6486 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 -2.9939 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3386 -1.6153 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2074 0.5220 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 2.4954 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 2.2555 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 1.5742 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 2.2328 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.157138 -1.002890 0.382901 0 M V30 2 C 4.868462 -0.287319 0.246840 0 VAL=3 M V30 3 C 3.626930 -0.867436 0.140145 0 VAL=3 M V30 4 C 2.558625 0.081389 -0.043142 0 VAL=3 M V30 5 C 1.182314 -0.299269 0.001933 0 VAL=3 M V30 6 N 0.803664 -1.524635 0.001329 0 VAL=2 M V30 7 C -0.545659 -1.523759 0.017718 0 VAL=3 M V30 8 C -1.428115 -2.609745 0.042506 0 VAL=3 M V30 9 N -2.691581 -2.270685 0.076345 0 M V30 10 C -3.232619 -0.995633 -0.001872 0 VAL=3 M V30 11 C -4.609884 -0.840469 0.192622 0 VAL=3 M V30 12 C -5.101361 0.462124 0.056119 0 VAL=3 M V30 13 C -4.268911 1.550636 -0.224947 0 VAL=3 M V30 14 C -2.891381 1.389474 -0.219922 0 VAL=3 M V30 15 C -2.379731 0.104724 -0.098424 0 VAL=3 M V30 16 C -1.001061 -0.201757 -0.018254 0 VAL=3 M V30 17 N 0.078015 0.549781 -0.094640 0 M V30 18 C 3.056147 1.349362 -0.132795 0 VAL=3 M V30 19 S 4.770875 1.410996 0.048218 0 M V30 20 H 6.042263 -2.083535 0.279551 0 M V30 21 H 6.851060 -0.585419 -0.431577 0 M V30 22 H 6.688059 -0.845030 1.357053 0 M V30 23 H 3.449427 -1.911847 0.095083 0 M V30 24 H -1.186776 -3.648624 0.182316 0 M V30 25 H -3.365449 -2.993865 0.232501 0 M V30 26 H -5.338599 -1.615272 0.406454 0 M V30 27 H -6.207353 0.522023 0.027539 0 M V30 28 H -4.803941 2.495391 -0.359148 0 M V30 29 H -2.201047 2.255483 -0.279231 0 M V30 30 H 0.110954 1.574187 -0.087442 0 M V30 31 H 2.461206 2.232846 -0.124613 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 18 M V30 11 1 5 6 M V30 12 1 5 17 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 24 M V30 18 1 9 10 M V30 19 1 9 25 M V30 20 1 10 11 M V30 21 1 10 15 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 16 17 M V30 32 1 17 30 M V30 33 1 18 19 M V30 34 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

e932ef61dc34e19f86cfc5024f203b7c5fdd589b63722e7ebc70ce1ae4221ba8

[H].[H].[H].[H]C1SC(C)C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]

[XYZ] 31 H12 C15 S1 N3 C 6.269 -0.750 0.535 C 4.824 -0.195 0.293 C 3.657 -0.893 0.092 C 2.566 -0.012 -0.199 C 1.185 -0.492 -0.173 N 0.769 -1.733 -0.038 C -0.577 -1.644 0.120 C -1.517 -2.617 0.108 N -2.794 -2.260 0.080 C -3.242 -0.970 0.082 C -4.597 -0.714 0.089 C -5.013 0.606 0.094 C -4.092 1.651 -0.009 C -2.727 1.440 -0.200 C -2.286 0.082 -0.100 C -0.964 -0.306 -0.105 N 0.178 0.357 -0.298 C 2.927 1.339 -0.215 S 4.605 1.469 0.119 H 6.122 -1.794 1.376 H 6.639 -1.043 -0.649 H 7.005 0.260 0.974 H 3.560 -1.945 0.064 H -1.285 -3.705 0.203 H -3.446 -3.071 0.085 H -5.284 -1.535 0.212 H -6.114 0.817 0.099 H -4.467 2.706 0.105 H -1.935 2.169 -0.159 H 0.249 1.366 -0.283 H 2.210 2.182 -0.485[\XYZ]

[V2000] ChemNLP 3D 31 31 0 0 0 0 0 0 0 0999 V2000 6.2690 -0.7501 0.5350 C 0 0 0 0 0 1 0 0 0 0 0 0 4.8242 -0.1954 0.2927 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6570 -0.8928 0.0921 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5656 -0.0119 -0.1992 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1849 -0.4918 -0.1733 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7690 -1.7329 -0.0379 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5773 -1.6443 0.1201 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5173 -2.6174 0.1076 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7937 -2.2603 0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 -0.9696 0.0819 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5970 -0.7142 0.0893 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0134 0.6059 0.0938 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0918 1.6507 -0.0086 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7266 1.4402 -0.1999 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2859 0.0824 -0.1003 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9643 -0.3059 -0.1048 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1780 0.3573 -0.2977 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 1.3389 -0.2146 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6055 1.4692 0.1187 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1223 -1.7942 1.3757 H 0 0 0 0 0 15 0 0 0 0 0 0 6.6391 -1.0434 -0.6494 H 0 0 0 0 0 15 0 0 0 0 0 0 7.0047 0.2595 0.9739 H 0 0 0 0 0 15 0 0 0 0 0 0 3.5597 -1.9454 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -3.7046 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -3.0705 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2835 -1.5348 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1143 0.8168 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4671 2.7057 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 2.1692 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 1.3660 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 2.1817 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 17 30 1 0 18 19 1 0 18 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.268955 -0.750140 0.534986 0 VAL=1 M V30 2 C 4.824243 -0.195372 0.292699 0 VAL=3 M V30 3 C 3.657021 -0.892835 0.092148 0 VAL=3 M V30 4 C 2.565597 -0.011893 -0.199185 0 VAL=3 M V30 5 C 1.184856 -0.491755 -0.173336 0 VAL=3 M V30 6 N 0.768978 -1.732858 -0.037890 0 VAL=2 M V30 7 C -0.577297 -1.644301 0.120065 0 VAL=3 M V30 8 C -1.517311 -2.617390 0.107566 0 VAL=3 M V30 9 N -2.793701 -2.260328 0.079526 0 M V30 10 C -3.242301 -0.969620 0.081907 0 VAL=3 M V30 11 C -4.597012 -0.714182 0.089289 0 VAL=3 M V30 12 C -5.013387 0.605855 0.093811 0 VAL=3 M V30 13 C -4.091820 1.650685 -0.008555 0 VAL=3 M V30 14 C -2.726633 1.440210 -0.199907 0 VAL=3 M V30 15 C -2.285924 0.082398 -0.100329 0 VAL=3 M V30 16 C -0.964277 -0.305940 -0.104823 0 VAL=3 M V30 17 N 0.178046 0.357284 -0.297739 0 M V30 18 C 2.927392 1.338874 -0.214619 0 VAL=3 M V30 19 S 4.605478 1.469186 0.118723 0 M V30 20 H 6.122300 -1.794162 1.375721 0 VAL=-1 M V30 21 H 6.639070 -1.043435 -0.649395 0 VAL=-1 M V30 22 H 7.004687 0.259517 0.973905 0 VAL=-1 M V30 23 H 3.559748 -1.945429 0.063645 0 M V30 24 H -1.285038 -3.704610 0.202646 0 M V30 25 H -3.446108 -3.070545 0.084780 0 M V30 26 H -5.283513 -1.534805 0.212256 0 M V30 27 H -6.114347 0.816834 0.098807 0 M V30 28 H -4.467094 2.705695 0.104817 0 M V30 29 H -1.935465 2.169166 -0.158878 0 M V30 30 H 0.249020 1.366015 -0.282513 0 M V30 31 H 2.210169 2.181678 -0.484693 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 19 M V30 4 1 3 4 M V30 5 1 3 23 M V30 6 1 4 5 M V30 7 1 4 18 M V30 8 1 5 6 M V30 9 1 5 17 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 16 M V30 13 1 8 9 M V30 14 1 8 24 M V30 15 1 9 10 M V30 16 1 9 25 M V30 17 1 10 11 M V30 18 1 10 15 M V30 19 1 11 12 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 17 30 M V30 30 1 18 19 M V30 31 1 18 31 M V30 END BOND M V30 END CTAB M END [\V3000]

5bba05755588c9f7b6c2f6bf0acce0bbd9104041612676eaa9e0a5d031d5b387

[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN

[XYZ] 44 H19 C18 S1 N3 O3 C -2.989 -2.173 0.060 C -2.055 -1.503 -0.962 C -2.855 -1.130 -2.222 C -0.899 -2.441 -1.325 C -1.529 -0.228 -0.347 N -2.443 0.671 0.027 C -2.012 1.791 0.581 O -2.915 2.712 0.975 C -4.285 2.424 0.728 C -4.875 1.555 1.851 O -5.919 0.989 1.725 O -4.136 1.529 2.954 C -0.648 2.054 0.781 C -0.197 3.252 1.387 N 0.176 4.219 1.888 C 0.234 1.050 0.349 S 1.942 1.253 0.536 C 2.524 -0.326 -0.179 C 4.021 -0.325 -0.107 C 4.774 0.228 -1.141 C 6.159 0.243 -1.068 C 6.804 -0.289 0.040 C 6.059 -0.835 1.076 C 4.674 -0.851 1.005 N -0.222 -0.072 -0.205 H -2.432 -2.445 0.957 H -3.787 -1.486 0.340 H -3.429 -3.073 -0.368 H -2.204 -0.655 -2.956 H -3.654 -0.436 -1.963 H -3.293 -2.024 -2.667 H -0.232 -1.959 -2.039 H -1.285 -3.360 -1.766 H -0.325 -2.692 -0.433 H -4.415 1.916 -0.233 H -4.816 3.381 0.716 H -3.329 2.062 2.844 H 2.170 -0.395 -1.209 H 2.094 -1.149 0.394 H 4.273 0.647 -2.007 H 6.737 0.673 -1.879 H 7.887 -0.277 0.097 H 6.558 -1.250 1.945 H 4.095 -1.277 1.818[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -2.9885 -2.1727 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -1.5026 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 -1.1302 -2.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 -2.4408 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 -0.2276 -0.3469 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4430 0.6713 0.0274 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0116 1.7912 0.5807 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9153 2.7123 0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 2.4243 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 1.5552 1.8507 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9188 0.9889 1.7246 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.1362 1.5286 2.9544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 2.0541 0.7810 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1972 3.2519 1.3873 C 0 0 0 0 0 2 0 0 0 0 0 0 0.1764 4.2191 1.8877 N 0 0 0 0 0 1 0 0 0 0 0 0 0.2338 1.0496 0.3490 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9424 1.2530 0.5357 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 -0.3262 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0213 -0.3248 -0.1074 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7739 0.2284 -1.1410 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1591 0.2432 -1.0678 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8042 -0.2890 0.0404 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0591 -0.8354 1.0765 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6736 -0.8509 1.0052 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2224 -0.0719 -0.2045 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4321 -2.4451 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 -1.4865 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 -3.0732 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 -0.6548 -2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 -0.4361 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 -2.0237 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -1.9590 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -3.3596 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -2.6922 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 1.9165 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8157 3.3812 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 2.0621 2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -0.3949 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 -1.1491 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 0.6471 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7367 0.6730 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8868 -0.2771 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -1.2504 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0945 -1.2771 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 12 37 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 40 1 0 21 22 1 0 21 41 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.988508 -2.172748 0.059998 0 M V30 2 C -2.054827 -1.502582 -0.962325 0 M V30 3 C -2.854910 -1.130204 -2.222140 0 M V30 4 C -0.899441 -2.440800 -1.324521 0 M V30 5 C -1.529500 -0.227550 -0.346944 0 VAL=3 M V30 6 N -2.443012 0.671324 0.027382 0 VAL=2 M V30 7 C -2.011570 1.791197 0.580695 0 VAL=3 M V30 8 O -2.915327 2.712301 0.974949 0 M V30 9 C -4.285273 2.424349 0.728322 0 M V30 10 C -4.875455 1.555209 1.850651 0 VAL=3 M V30 11 O -5.918771 0.988877 1.724641 0 VAL=1 M V30 12 O -4.136224 1.528581 2.954447 0 M V30 13 C -0.648449 2.054090 0.781012 0 VAL=3 M V30 14 C -0.197187 3.251893 1.387267 0 VAL=2 M V30 15 N 0.176357 4.219095 1.887749 0 VAL=1 M V30 16 C 0.233776 1.049554 0.349020 0 VAL=3 M V30 17 S 1.942403 1.252957 0.535744 0 M V30 18 C 2.524344 -0.326156 -0.178807 0 M V30 19 C 4.021292 -0.324815 -0.107409 0 VAL=3 M V30 20 C 4.773882 0.228398 -1.140975 0 VAL=3 M V30 21 C 6.159108 0.243185 -1.067785 0 VAL=3 M V30 22 C 6.804191 -0.289032 0.040409 0 VAL=3 M V30 23 C 6.059055 -0.835432 1.076500 0 VAL=3 M V30 24 C 4.673613 -0.850905 1.005213 0 VAL=3 M V30 25 N -0.222406 -0.071934 -0.204506 0 VAL=2 M V30 26 H -2.432130 -2.445139 0.956979 0 M V30 27 H -3.787353 -1.486453 0.340376 0 M V30 28 H -3.428753 -3.073211 -0.367554 0 M V30 29 H -2.204210 -0.654794 -2.956456 0 M V30 30 H -3.654411 -0.436121 -1.962883 0 M V30 31 H -3.292597 -2.023737 -2.666637 0 M V30 32 H -0.231613 -1.959019 -2.038921 0 M V30 33 H -1.284799 -3.359582 -1.766223 0 M V30 34 H -0.324509 -2.692221 -0.433126 0 M V30 35 H -4.415441 1.916495 -0.233053 0 M V30 36 H -4.815664 3.381194 0.715746 0 M V30 37 H -3.329421 2.062129 2.843944 0 M V30 38 H 2.170316 -0.394882 -1.208636 0 M V30 39 H 2.094272 -1.149066 0.394216 0 M V30 40 H 4.272852 0.647096 -2.007391 0 M V30 41 H 6.736736 0.672990 -1.878628 0 M V30 42 H 7.886764 -0.277055 0.096952 0 M V30 43 H 6.558279 -1.250374 1.945077 0 M V30 44 H 4.094520 -1.277103 1.817629 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 32 M V30 12 1 4 33 M V30 13 1 4 34 M V30 14 1 5 6 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 7 8 M V30 18 1 7 13 M V30 19 1 8 9 M V30 20 1 9 10 M V30 21 1 9 35 M V30 22 1 9 36 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 37 M V30 26 1 13 14 M V30 27 1 13 16 M V30 28 1 14 15 M V30 29 1 16 17 M V30 30 1 16 25 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 38 M V30 34 1 18 39 M V30 35 1 19 20 M V30 36 1 19 24 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 21 41 M V30 41 1 22 23 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

3a61788d8b20c02e5f661495445b530170bf3634642c874ec2e8453f60a1f729

[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN

[XYZ] 44 H19 C18 S1 N3 O3 C -3.007 -2.268 -0.201 C -2.012 -1.548 -1.240 C -2.728 -1.173 -2.526 C -0.822 -2.551 -1.464 C -1.432 -0.206 -0.577 N -2.416 0.712 -0.351 C -2.123 1.793 0.365 O -3.146 2.555 0.752 C -4.473 2.064 0.789 C -4.721 1.633 2.253 O -5.504 0.760 2.492 O -4.057 2.332 3.103 C -0.731 2.023 0.745 C -0.527 3.169 1.558 N -0.401 4.028 2.320 C 0.241 1.049 0.345 S 1.906 1.200 0.806 C 2.830 0.651 -0.686 C 4.178 0.208 -0.312 C 5.108 -0.240 -1.315 C 6.337 -0.875 -1.088 C 6.632 -1.076 0.237 C 5.835 -0.515 1.262 C 4.642 0.098 1.036 N -0.162 -0.064 -0.319 H -2.473 -2.180 0.703 H -3.976 -1.825 0.095 H -3.192 -3.313 -0.421 H -2.152 -0.669 -3.275 H -3.493 -0.408 -2.151 H -3.358 -1.892 -2.972 H -0.049 -2.202 -2.079 H -1.193 -3.530 -1.902 H -0.390 -2.777 -0.456 H -4.783 1.275 0.107 H -5.106 2.904 0.526 H -3.461 2.900 2.636 H 2.839 1.412 -1.471 H 2.157 -0.099 -1.110 H 4.683 -0.142 -2.316 H 6.985 -1.110 -1.922 H 7.525 -1.655 0.472 H 6.106 -0.725 2.319 H 3.925 0.407 1.867[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.0075 -2.2678 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 -1.5482 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -1.1734 -2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 -2.5509 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -0.2062 -0.5766 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4158 0.7123 -0.3512 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.1233 1.7928 0.3649 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1462 2.5552 0.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 2.0640 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7214 1.6328 2.2528 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5041 0.7603 2.4923 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.0569 2.3316 3.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 2.0234 0.7448 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5274 3.1694 1.5580 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.4013 4.0277 2.3205 N 0 0 0 0 0 1 0 0 0 0 0 0 0.2406 1.0492 0.3449 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9059 1.1999 0.8057 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 0.6506 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 0.2082 -0.3118 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1077 -0.2404 -1.3147 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3374 -0.8754 -1.0876 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6317 -1.0760 0.2365 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8352 -0.5148 1.2618 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6418 0.0975 1.0362 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1625 -0.0635 -0.3188 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4727 -2.1802 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9758 -1.8246 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -3.3134 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -0.6686 -3.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 -0.4084 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -1.8923 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 -2.2022 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -3.5304 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -2.7766 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 1.2753 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1058 2.9037 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 2.9004 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 1.4124 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 -0.0993 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 -0.1423 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 -1.1098 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5248 -1.6555 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 -0.7250 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 0.4068 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 12 37 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 40 1 0 21 22 1 0 21 41 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.007496 -2.267766 -0.200720 0 M V30 2 C -2.012122 -1.548172 -1.239957 0 M V30 3 C -2.727641 -1.173357 -2.526144 0 M V30 4 C -0.821966 -2.550950 -1.463678 0 M V30 5 C -1.432184 -0.206228 -0.576609 0 VAL=3 M V30 6 N -2.415839 0.712319 -0.351184 0 VAL=2 M V30 7 C -2.123337 1.792817 0.364926 0 VAL=3 M V30 8 O -3.146232 2.555158 0.751736 0 M V30 9 C -4.473110 2.064035 0.788749 0 M V30 10 C -4.721352 1.632760 2.252751 0 VAL=3 M V30 11 O -5.504092 0.760284 2.492255 0 VAL=1 M V30 12 O -4.056900 2.331597 3.103111 0 M V30 13 C -0.731119 2.023442 0.744805 0 VAL=3 M V30 14 C -0.527440 3.169386 1.558024 0 VAL=2 M V30 15 N -0.401252 4.027717 2.320479 0 VAL=1 M V30 16 C 0.240551 1.049207 0.344896 0 VAL=3 M V30 17 S 1.905897 1.199903 0.805710 0 M V30 18 C 2.829613 0.650586 -0.686276 0 M V30 19 C 4.178421 0.208170 -0.311790 0 VAL=3 M V30 20 C 5.107652 -0.240357 -1.314707 0 VAL=3 M V30 21 C 6.337427 -0.875416 -1.087573 0 VAL=3 M V30 22 C 6.631686 -1.075985 0.236533 0 VAL=3 M V30 23 C 5.835176 -0.514843 1.261788 0 VAL=3 M V30 24 C 4.641828 0.097524 1.036213 0 VAL=3 M V30 25 N -0.162463 -0.063532 -0.318841 0 VAL=2 M V30 26 H -2.472745 -2.180244 0.702797 0 M V30 27 H -3.975759 -1.824601 0.095373 0 M V30 28 H -3.192092 -3.313420 -0.420526 0 M V30 29 H -2.151891 -0.668593 -3.275467 0 M V30 30 H -3.492721 -0.408373 -2.150655 0 M V30 31 H -3.357647 -1.892259 -2.971893 0 M V30 32 H -0.049383 -2.202200 -2.079296 0 M V30 33 H -1.192576 -3.530424 -1.901740 0 M V30 34 H -0.389742 -2.776631 -0.455753 0 M V30 35 H -4.782785 1.275253 0.106792 0 M V30 36 H -5.105783 2.903689 0.525759 0 M V30 37 H -3.460941 2.900365 2.636282 0 M V30 38 H 2.838834 1.412404 -1.471151 0 M V30 39 H 2.157166 -0.099303 -1.109914 0 M V30 40 H 4.682926 -0.142252 -2.315722 0 M V30 41 H 6.985118 -1.109835 -1.922122 0 M V30 42 H 7.524793 -1.655456 0.471957 0 M V30 43 H 6.105620 -0.724975 2.318615 0 M V30 44 H 3.925118 0.406752 1.866683 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 32 M V30 12 1 4 33 M V30 13 1 4 34 M V30 14 1 5 6 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 7 8 M V30 18 1 7 13 M V30 19 1 8 9 M V30 20 1 9 10 M V30 21 1 9 35 M V30 22 1 9 36 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 37 M V30 26 1 13 14 M V30 27 1 13 16 M V30 28 1 14 15 M V30 29 1 16 17 M V30 30 1 16 25 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 38 M V30 34 1 18 39 M V30 35 1 19 20 M V30 36 1 19 24 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 21 41 M V30 41 1 22 23 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

7fda9563b2fb061596408b3b8fb0ec3db6af9466ad0476a87ef26a736ae27638

[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN

[XYZ] 44 H19 C18 S1 N3 O3 C -2.948 -2.320 0.076 C -1.890 -1.653 -0.850 C -2.541 -1.161 -2.179 C -0.637 -2.500 -0.970 C -1.522 -0.231 -0.368 N -2.480 0.632 -0.057 C -2.025 1.723 0.530 O -2.811 2.610 1.091 C -4.244 2.573 1.157 C -4.859 1.690 2.162 O -6.067 1.632 2.171 O -4.050 0.812 2.810 C -0.668 1.996 0.677 C -0.283 3.124 1.437 N 0.109 4.097 1.917 C 0.247 1.149 0.040 S 1.919 1.497 0.095 C 2.618 -0.088 -1.043 C 3.940 -0.277 -0.326 C 5.073 0.140 -1.127 C 6.412 0.100 -0.713 C 6.555 -0.518 0.558 C 5.538 -0.795 1.399 C 4.183 -0.739 0.932 N -0.240 0.004 -0.463 H -2.676 -2.149 1.125 H -4.031 -2.056 -0.009 H -2.919 -3.395 -0.093 H -1.957 -1.534 -2.966 H -2.551 -0.036 -2.453 H -3.561 -1.402 -2.429 H -0.118 -2.282 -1.918 H -0.795 -3.534 -0.967 H 0.014 -2.303 -0.089 H -4.803 2.354 0.168 H -4.672 3.529 1.449 H -3.175 0.683 2.427 H 2.762 0.087 -2.135 H 1.853 -0.854 -0.888 H 4.846 0.509 -2.165 H 7.196 0.747 -1.104 H 7.548 -0.661 0.982 H 5.628 -1.090 2.357 H 3.249 -0.818 1.545[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -2.9482 -2.3200 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 -1.6526 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 -1.1611 -2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -2.4999 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 -0.2305 -0.3675 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4798 0.6319 -0.0571 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0249 1.7231 0.5299 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8110 2.6103 1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 2.5728 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8587 1.6897 2.1615 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.0670 1.6324 2.1708 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.0501 0.8117 2.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 1.9961 0.6769 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2832 3.1236 1.4373 C 0 0 0 0 0 2 0 0 0 0 0 0 0.1095 4.0965 1.9168 N 0 0 0 0 0 1 0 0 0 0 0 0 0.2471 1.1488 0.0399 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9189 1.4974 0.0949 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6178 -0.0879 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 -0.2772 -0.3265 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0730 0.1400 -1.1270 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4121 0.1001 -0.7127 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5545 -0.5180 0.5575 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5380 -0.7949 1.3986 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1833 -0.7393 0.9321 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2396 0.0041 -0.4627 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.6762 -2.1494 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0312 -2.0557 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9188 -3.3948 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 -1.5341 -2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -0.0364 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -1.4018 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 -2.2822 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 -3.5343 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 -2.3030 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8027 2.3542 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6722 3.5293 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 0.6827 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7624 0.0871 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -0.8535 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 0.5086 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 0.7473 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 -0.6610 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 -1.0902 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 -0.8175 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 12 37 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 40 1 0 21 22 1 0 21 41 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.948187 -2.319978 0.075608 0 M V30 2 C -1.890256 -1.652602 -0.850280 0 M V30 3 C -2.541462 -1.161054 -2.178865 0 M V30 4 C -0.636552 -2.499858 -0.970254 0 M V30 5 C -1.521892 -0.230544 -0.367540 0 VAL=3 M V30 6 N -2.479847 0.631887 -0.057081 0 VAL=2 M V30 7 C -2.024857 1.723134 0.529878 0 VAL=3 M V30 8 O -2.810975 2.610346 1.090892 0 M V30 9 C -4.244185 2.572785 1.157117 0 M V30 10 C -4.858722 1.689719 2.161546 0 VAL=3 M V30 11 O -6.067035 1.632368 2.170793 0 VAL=1 M V30 12 O -4.050126 0.811713 2.809728 0 M V30 13 C -0.667871 1.996113 0.676859 0 VAL=3 M V30 14 C -0.283177 3.123629 1.437282 0 VAL=2 M V30 15 N 0.109489 4.096530 1.916766 0 VAL=1 M V30 16 C 0.247146 1.148781 0.039912 0 VAL=3 M V30 17 S 1.918871 1.497425 0.094927 0 M V30 18 C 2.617788 -0.087896 -1.043010 0 M V30 19 C 3.940259 -0.277203 -0.326455 0 VAL=3 M V30 20 C 5.073042 0.140046 -1.127008 0 VAL=3 M V30 21 C 6.412134 0.100083 -0.712693 0 VAL=3 M V30 22 C 6.554507 -0.518023 0.557511 0 VAL=3 M V30 23 C 5.537972 -0.794944 1.398643 0 VAL=3 M V30 24 C 4.183273 -0.739269 0.932070 0 VAL=3 M V30 25 N -0.239625 0.004069 -0.462743 0 VAL=2 M V30 26 H -2.676216 -2.149382 1.124517 0 M V30 27 H -4.031177 -2.055730 -0.009012 0 M V30 28 H -2.918766 -3.394785 -0.092634 0 M V30 29 H -1.957280 -1.534133 -2.965913 0 M V30 30 H -2.550749 -0.036426 -2.452862 0 M V30 31 H -3.561155 -1.401803 -2.428561 0 M V30 32 H -0.118387 -2.282208 -1.917605 0 M V30 33 H -0.794773 -3.534315 -0.967323 0 M V30 34 H 0.014211 -2.302984 -0.089418 0 M V30 35 H -4.802657 2.354222 0.167982 0 M V30 36 H -4.672178 3.529253 1.449462 0 M V30 37 H -3.175327 0.682650 2.427076 0 M V30 38 H 2.762377 0.087122 -2.134909 0 M V30 39 H 1.852825 -0.853525 -0.888007 0 M V30 40 H 4.846056 0.508620 -2.165242 0 M V30 41 H 7.196118 0.747271 -1.103964 0 M V30 42 H 7.548435 -0.661017 0.981830 0 M V30 43 H 5.627661 -1.090224 2.357063 0 M V30 44 H 3.249132 -0.817531 1.544694 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 32 M V30 12 1 4 33 M V30 13 1 4 34 M V30 14 1 5 6 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 7 8 M V30 18 1 7 13 M V30 19 1 8 9 M V30 20 1 9 10 M V30 21 1 9 35 M V30 22 1 9 36 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 37 M V30 26 1 13 14 M V30 27 1 13 16 M V30 28 1 14 15 M V30 29 1 16 17 M V30 30 1 16 25 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 38 M V30 34 1 18 39 M V30 35 1 19 20 M V30 36 1 19 24 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 21 41 M V30 41 1 22 23 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

c5581426bea98698f5833a79f2eb694eb1816632e9ff5cb4682fd9c8b4138c1a

[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN

[XYZ] 44 H19 C18 S1 N3 O3 C -3.406 -1.935 0.080 C -2.163 -1.504 -0.819 C -2.681 -1.140 -2.262 C -1.042 -2.567 -0.895 C -1.605 -0.211 -0.201 N -2.464 0.704 0.162 C -1.936 1.840 0.639 O -2.811 2.804 1.028 C -4.189 2.585 0.732 C -4.808 1.439 1.640 O -5.731 0.710 1.323 O -4.160 1.342 2.838 C -0.570 2.055 0.833 C -0.081 3.267 1.388 N 0.222 4.280 1.833 C 0.259 0.992 0.455 S 1.956 1.177 0.629 C 2.516 -0.345 -0.301 C 4.024 -0.359 -0.248 C 4.769 0.376 -1.188 C 6.147 0.437 -1.072 C 6.794 -0.138 0.017 C 6.022 -0.832 0.969 C 4.627 -0.976 0.830 N -0.287 -0.086 -0.111 H -3.079 -2.153 1.128 H -4.193 -1.123 0.074 H -3.873 -2.833 -0.326 H -1.913 -0.621 -2.854 H -3.533 -0.403 -2.192 H -3.055 -2.042 -2.791 H -0.272 -2.300 -1.656 H -1.419 -3.617 -1.126 H -0.565 -2.590 0.124 H -4.347 2.312 -0.354 H -4.715 3.575 1.039 H -3.435 2.014 2.934 H 2.107 -0.230 -1.309 H 2.106 -1.234 0.176 H 4.260 0.811 -2.046 H 6.777 0.926 -1.812 H 7.847 -0.042 0.146 H 6.485 -1.343 1.825 H 4.027 -1.492 1.568[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.4063 -1.9346 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -1.5037 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -1.1398 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -2.5673 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 -0.2109 -0.2011 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4644 0.7044 0.1625 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.9356 1.8402 0.6387 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8112 2.8037 1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1888 2.5852 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 1.4394 1.6400 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7313 0.7100 1.3233 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.1601 1.3418 2.8382 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 2.0549 0.8330 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0810 3.2673 1.3880 C 0 0 0 0 0 2 0 0 0 0 0 0 0.2220 4.2803 1.8327 N 0 0 0 0 0 1 0 0 0 0 0 0 0.2586 0.9924 0.4549 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9555 1.1771 0.6292 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 -0.3449 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 -0.3592 -0.2482 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7690 0.3757 -1.1880 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1465 0.4374 -1.0716 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7941 -0.1383 0.0170 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0222 -0.8319 0.9692 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6268 -0.9755 0.8299 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2866 -0.0857 -0.1114 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.0788 -2.1525 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 -1.1229 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8731 -2.8326 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 -0.6211 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 -0.4032 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -2.0424 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 -2.3003 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -3.6172 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 -2.5903 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 2.3122 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 3.5745 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 2.0142 2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 -0.2305 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 -1.2336 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2603 0.8108 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7767 0.9260 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8471 -0.0418 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4851 -1.3432 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 -1.4917 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 12 37 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 40 1 0 21 22 1 0 21 41 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.406287 -1.934555 0.079644 0 M V30 2 C -2.162606 -1.503694 -0.819328 0 M V30 3 C -2.681046 -1.139752 -2.261969 0 M V30 4 C -1.041954 -2.567289 -0.895271 0 M V30 5 C -1.605260 -0.210938 -0.201052 0 VAL=3 M V30 6 N -2.464408 0.704389 0.162454 0 VAL=2 M V30 7 C -1.935555 1.840188 0.638664 0 VAL=3 M V30 8 O -2.811207 2.803677 1.027527 0 M V30 9 C -4.188826 2.585223 0.732407 0 M V30 10 C -4.807964 1.439412 1.640037 0 VAL=3 M V30 11 O -5.731317 0.710025 1.323304 0 VAL=1 M V30 12 O -4.160107 1.341794 2.838195 0 M V30 13 C -0.569663 2.054944 0.833038 0 VAL=3 M V30 14 C -0.081045 3.267297 1.388008 0 VAL=2 M V30 15 N 0.221993 4.280300 1.832679 0 VAL=1 M V30 16 C 0.258620 0.992382 0.454900 0 VAL=3 M V30 17 S 1.955521 1.177058 0.629156 0 M V30 18 C 2.515507 -0.344909 -0.301240 0 M V30 19 C 4.024343 -0.359220 -0.248248 0 VAL=3 M V30 20 C 4.769033 0.375651 -1.187969 0 VAL=3 M V30 21 C 6.146506 0.437410 -1.071580 0 VAL=3 M V30 22 C 6.794064 -0.138314 0.016988 0 VAL=3 M V30 23 C 6.022217 -0.831902 0.969155 0 VAL=3 M V30 24 C 4.626809 -0.975524 0.829860 0 VAL=3 M V30 25 N -0.286587 -0.085736 -0.111437 0 VAL=2 M V30 26 H -3.078844 -2.152538 1.128218 0 M V30 27 H -4.193177 -1.122936 0.073791 0 M V30 28 H -3.873096 -2.832624 -0.326434 0 M V30 29 H -1.913162 -0.621113 -2.854072 0 M V30 30 H -3.532614 -0.403218 -2.191516 0 M V30 31 H -3.055378 -2.042393 -2.790963 0 M V30 32 H -0.272459 -2.300349 -1.655616 0 M V30 33 H -1.418738 -3.617212 -1.125998 0 M V30 34 H -0.565418 -2.590252 0.124181 0 M V30 35 H -4.347247 2.312225 -0.354016 0 M V30 36 H -4.715129 3.574512 1.038506 0 M V30 37 H -3.434863 2.014214 2.934084 0 M V30 38 H 2.107274 -0.230499 -1.308666 0 M V30 39 H 2.105663 -1.233587 0.176232 0 M V30 40 H 4.260333 0.810806 -2.045905 0 M V30 41 H 6.776714 0.925975 -1.811656 0 M V30 42 H 7.847113 -0.041830 0.145763 0 M V30 43 H 6.485111 -1.343248 1.824730 0 M V30 44 H 4.027185 -1.491655 1.568394 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 32 M V30 12 1 4 33 M V30 13 1 4 34 M V30 14 1 5 6 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 7 8 M V30 18 1 7 13 M V30 19 1 8 9 M V30 20 1 9 10 M V30 21 1 9 35 M V30 22 1 9 36 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 37 M V30 26 1 13 14 M V30 27 1 13 16 M V30 28 1 14 15 M V30 29 1 16 17 M V30 30 1 16 25 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 38 M V30 34 1 18 39 M V30 35 1 19 20 M V30 36 1 19 24 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 21 41 M V30 41 1 22 23 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

b50a2e9dc06bd1eff312cd998793975ffe214a0c0388b27bbc05165c37cf3154

[H].[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])CC([H])C([H])C2[H])C1CN

[XYZ] 44 H19 C18 S1 N3 O3 C -2.931 -2.301 -0.326 C -1.832 -1.528 -1.173 C -2.545 -0.989 -2.417 C -0.697 -2.454 -1.566 C -1.377 -0.272 -0.359 N -2.374 0.551 -0.047 C -2.072 1.739 0.423 O -3.083 2.621 0.595 C -4.464 2.294 0.556 C -5.010 1.716 1.903 O -6.233 1.422 2.226 O -3.976 1.631 2.826 C -0.734 2.026 0.851 C -0.346 3.243 1.454 N 0.010 4.278 1.877 C 0.222 1.028 0.594 S 1.888 1.207 1.189 C 2.496 -0.343 0.461 C 3.991 -0.304 0.108 C 4.473 -0.036 -1.229 C 5.922 -0.236 -1.663 C 6.860 -0.436 -0.613 C 6.373 -0.551 0.829 C 4.951 -0.463 1.273 N -0.100 -0.005 -0.138 H -2.354 -2.575 0.595 H -3.806 -1.586 -0.228 H -3.270 -3.222 -0.754 H -1.646 -0.711 -3.091 H -3.126 -0.082 -2.257 H -3.088 -1.821 -2.925 H -0.029 -1.911 -2.231 H -1.089 -3.338 -2.067 H -0.219 -2.709 -0.608 H -4.694 1.679 -0.335 H -4.932 3.241 0.344 H -3.052 1.882 2.532 H 1.787 -0.597 -0.392 H 2.345 -1.207 1.213 H 3.832 0.223 -2.091 H 6.336 -0.177 -2.787 H 7.968 -0.633 -0.976 H 7.035 -0.739 1.641 H 4.654 -0.806 2.332[\XYZ]

[V2000] ChemNLP 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -2.9311 -2.3009 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 -1.5276 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 -0.9887 -2.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 -2.4537 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 -0.2725 -0.3588 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3743 0.5509 -0.0474 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0725 1.7390 0.4231 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0827 2.6210 0.5946 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4642 2.2937 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 1.7155 1.9032 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.2329 1.4215 2.2262 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.9757 1.6308 2.8261 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 2.0257 0.8509 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3461 3.2431 1.4541 C 0 0 0 0 0 2 0 0 0 0 0 0 0.0097 4.2783 1.8771 N 0 0 0 0 0 1 0 0 0 0 0 0 0.2216 1.0275 0.5936 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8881 1.2069 1.1886 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 -0.3426 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -0.3039 0.1080 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4727 -0.0359 -1.2287 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9217 -0.2364 -1.6629 C 0 0 0 0 0 2 0 0 0 0 0 0 6.8596 -0.4361 -0.6128 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3728 -0.5513 0.8291 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9507 -0.4633 1.2729 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1003 -0.0054 -0.1382 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3540 -2.5747 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8059 -1.5858 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 -3.2220 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -0.7112 -3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 -0.0818 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 -1.8213 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -1.9106 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -3.3376 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 -2.7090 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6941 1.6788 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 3.2411 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0524 1.8824 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.5974 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 -1.2072 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 0.2228 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3363 -0.1772 -2.7873 H 0 0 0 0 0 15 0 0 0 0 0 0 7.9680 -0.6325 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0355 -0.7389 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -0.8062 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 12 37 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 44 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.931150 -2.300859 -0.326368 0 M V30 2 C -1.831682 -1.527644 -1.173049 0 M V30 3 C -2.544827 -0.988749 -2.416583 0 M V30 4 C -0.697178 -2.453685 -1.566333 0 M V30 5 C -1.377058 -0.272474 -0.358832 0 VAL=3 M V30 6 N -2.374262 0.550927 -0.047377 0 VAL=2 M V30 7 C -2.072465 1.739024 0.423102 0 VAL=3 M V30 8 O -3.082656 2.621042 0.594619 0 M V30 9 C -4.464177 2.293745 0.555756 0 M V30 10 C -5.010459 1.715523 1.903180 0 VAL=3 M V30 11 O -6.232865 1.421549 2.226175 0 VAL=1 M V30 12 O -3.975737 1.630805 2.826149 0 M V30 13 C -0.733706 2.025686 0.850940 0 VAL=3 M V30 14 C -0.346116 3.243063 1.454085 0 VAL=2 M V30 15 N 0.009735 4.278287 1.877059 0 VAL=1 M V30 16 C 0.221580 1.027516 0.593605 0 VAL=3 M V30 17 S 1.888095 1.206933 1.188562 0 M V30 18 C 2.496413 -0.342643 0.460573 0 M V30 19 C 3.990614 -0.303915 0.108030 0 VAL=3 M V30 20 C 4.472675 -0.035928 -1.228677 0 VAL=3 M V30 21 C 5.921690 -0.236408 -1.662942 0 VAL=2 M V30 22 C 6.859633 -0.436114 -0.612808 0 VAL=3 M V30 23 C 6.372777 -0.551327 0.829128 0 VAL=3 M V30 24 C 4.950672 -0.463278 1.272928 0 VAL=3 M V30 25 N -0.100343 -0.005386 -0.138151 0 VAL=2 M V30 26 H -2.353953 -2.574713 0.594682 0 M V30 27 H -3.805853 -1.585836 -0.228086 0 M V30 28 H -3.270193 -3.222041 -0.754142 0 M V30 29 H -1.646148 -0.711198 -3.090925 0 M V30 30 H -3.126497 -0.081781 -2.256905 0 M V30 31 H -3.087645 -1.821264 -2.924912 0 M V30 32 H -0.029276 -1.910582 -2.230733 0 M V30 33 H -1.089011 -3.337623 -2.067421 0 M V30 34 H -0.218654 -2.708963 -0.608336 0 M V30 35 H -4.694066 1.678799 -0.335292 0 M V30 36 H -4.932046 3.241116 0.343799 0 M V30 37 H -3.052381 1.882357 2.532040 0 M V30 38 H 1.787411 -0.597363 -0.392402 0 M V30 39 H 2.345449 -1.207180 1.213284 0 M V30 40 H 3.831765 0.222841 -2.090855 0 M V30 41 H 6.336328 -0.177215 -2.787296 0 VAL=-1 M V30 42 H 7.968020 -0.632519 -0.976493 0 M V30 43 H 7.035452 -0.738898 1.640852 0 M V30 44 H 4.654182 -0.806225 2.332312 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 32 M V30 12 1 4 33 M V30 13 1 4 34 M V30 14 1 5 6 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 7 8 M V30 18 1 7 13 M V30 19 1 8 9 M V30 20 1 9 10 M V30 21 1 9 35 M V30 22 1 9 36 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 37 M V30 26 1 13 14 M V30 27 1 13 16 M V30 28 1 14 15 M V30 29 1 16 17 M V30 30 1 16 25 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 38 M V30 34 1 18 39 M V30 35 1 19 20 M V30 36 1 19 24 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 22 23 M V30 41 1 22 42 M V30 42 1 23 24 M V30 43 1 23 43 M V30 44 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

084f40641c89b4b8da8bb39188da4dcabd3bd310371f2d20d2cbfcaee24cfd41

[H].[H].[H].[H].[H].[H].[H]CC(C1NC(OC([H])([H])C(O)O[H])C(CN)C(SCC2CC([H])C([H])CC2[H])N1)(C([H])([H])[H])C([H])([H])[H]

[XYZ] 44 H19 C18 S1 N3 O3 C -3.563 -1.914 -0.424 C -2.159 -1.419 -1.123 C -2.537 -0.961 -2.622 C -1.219 -2.719 -1.064 C -1.572 -0.272 -0.321 N -2.430 0.641 -0.096 C -1.988 1.773 0.525 O -2.944 2.724 0.718 C -4.289 2.322 0.427 C -4.834 1.693 1.753 O -5.791 0.924 1.762 O -4.242 2.301 2.945 C -0.606 1.968 0.772 C -0.210 3.080 1.606 N 0.009 3.958 2.375 C 0.295 0.819 0.603 S 2.014 0.893 0.867 C 2.570 -0.833 0.633 C 4.140 -0.455 0.141 C 4.379 0.075 -1.241 C 5.783 0.392 -1.613 C 6.935 0.242 -0.601 C 6.668 -0.311 0.809 C 5.259 -0.555 1.205 N -0.259 -0.249 0.003 H -3.397 -2.402 0.637 H -4.147 -0.876 -0.406 H -4.056 -2.715 -1.161 H -1.699 -0.275 -3.036 H -3.505 -0.421 -2.560 H -2.660 -1.844 -3.308 H -0.458 -2.600 -1.920 H -1.764 -3.721 -1.142 H -0.711 -2.708 -0.072 H -4.324 1.605 -0.383 H -4.952 3.204 0.178 H -3.457 2.819 2.786 H 1.917 -1.324 -0.250 H 2.503 -1.463 1.669 H 3.590 0.133 -2.089 H 5.940 0.880 -2.745 H 7.992 0.623 -0.888 H 7.531 -0.478 1.548 H 4.972 -0.777 2.334[\XYZ]

[V2000] ChemNLP 3D 44 39 0 0 0 0 0 0 0 0999 V2000 -3.5628 -1.9143 -0.4241 C 0 0 0 0 0 2 0 0 0 0 0 0 -2.1588 -1.4194 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 -0.9609 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 -2.7189 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -0.2715 -0.3214 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4299 0.6414 -0.0963 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.9880 1.7727 0.5248 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9439 2.7237 0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 2.3224 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 1.6929 1.7534 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7909 0.9239 1.7619 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.2418 2.3007 2.9451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 1.9680 0.7715 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2098 3.0800 1.6064 C 0 0 0 0 0 2 0 0 0 0 0 0 0.0089 3.9581 2.3750 N 0 0 0 0 0 1 0 0 0 0 0 0 0.2953 0.8193 0.6029 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0140 0.8926 0.8670 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 -0.8328 0.6333 C 0 0 0 0 0 2 0 0 0 0 0 0 4.1404 -0.4552 0.1413 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3787 0.0745 -1.2415 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7827 0.3922 -1.6129 C 0 0 0 0 0 2 0 0 0 0 0 0 6.9349 0.2424 -0.6011 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6675 -0.3108 0.8090 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2590 -0.5552 1.2046 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.2591 -0.2486 0.0034 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.3966 -2.4021 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1475 -0.8764 -0.4059 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.0556 -2.7147 -1.1611 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.6989 -0.2746 -3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 -0.4212 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 -1.8442 -3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 -2.6004 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -3.7206 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.7081 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3242 1.6052 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 3.2040 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 2.8185 2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 -1.3236 -0.2505 H 0 0 0 0 0 15 0 0 0 0 0 0 2.5025 -1.4632 1.6688 H 0 0 0 0 0 15 0 0 0 0 0 0 3.5904 0.1332 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9396 0.8796 -2.7452 H 0 0 0 0 0 15 0 0 0 0 0 0 7.9923 0.6227 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5306 -0.4780 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 -0.7767 2.3337 H 0 0 0 0 0 15 0 0 0 0 0 0 1 2 1 0 1 26 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 12 37 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 39 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.562759 -1.914262 -0.424099 0 VAL=2 M V30 2 C -2.158778 -1.419440 -1.123263 0 M V30 3 C -2.536710 -0.960949 -2.622271 0 M V30 4 C -1.218519 -2.718936 -1.063680 0 M V30 5 C -1.571774 -0.271529 -0.321413 0 VAL=3 M V30 6 N -2.429947 0.641385 -0.096346 0 VAL=2 M V30 7 C -1.987994 1.772715 0.524750 0 VAL=3 M V30 8 O -2.943867 2.723724 0.718163 0 M V30 9 C -4.288736 2.322398 0.426667 0 M V30 10 C -4.834439 1.692877 1.753449 0 VAL=3 M V30 11 O -5.790920 0.923926 1.761895 0 VAL=1 M V30 12 O -4.241772 2.300718 2.945062 0 M V30 13 C -0.606007 1.968013 0.771519 0 VAL=3 M V30 14 C -0.209838 3.079984 1.606412 0 VAL=2 M V30 15 N 0.008943 3.958108 2.374977 0 VAL=1 M V30 16 C 0.295262 0.819288 0.602919 0 VAL=3 M V30 17 S 2.014029 0.892647 0.867024 0 M V30 18 C 2.569880 -0.832834 0.633277 0 VAL=2 M V30 19 C 4.140381 -0.455172 0.141339 0 VAL=3 M V30 20 C 4.378737 0.074548 -1.241498 0 VAL=3 M V30 21 C 5.782724 0.392176 -1.612908 0 VAL=2 M V30 22 C 6.934916 0.242419 -0.601121 0 VAL=3 M V30 23 C 6.667528 -0.310831 0.809041 0 VAL=3 M V30 24 C 5.258962 -0.555181 1.204635 0 VAL=2 M V30 25 N -0.259102 -0.248628 0.003370 0 VAL=2 M V30 26 H -3.396642 -2.402097 0.637442 0 M V30 27 H -4.147476 -0.876449 -0.405908 0 VAL=-1 M V30 28 H -4.055562 -2.714668 -1.161140 0 VAL=-1 M V30 29 H -1.698888 -0.274638 -3.036341 0 M V30 30 H -3.504651 -0.421181 -2.560199 0 M V30 31 H -2.659886 -1.844190 -3.307671 0 M V30 32 H -0.457633 -2.600444 -1.919791 0 M V30 33 H -1.763770 -3.720560 -1.141977 0 M V30 34 H -0.710776 -2.708096 -0.071828 0 M V30 35 H -4.324158 1.605204 -0.383366 0 M V30 36 H -4.951797 3.203964 0.177984 0 M V30 37 H -3.456946 2.818516 2.785519 0 M V30 38 H 1.916815 -1.323559 -0.250484 0 VAL=-1 M V30 39 H 2.502535 -1.463249 1.668773 0 VAL=-1 M V30 40 H 3.590370 0.133228 -2.088783 0 M V30 41 H 5.939646 0.879624 -2.745228 0 VAL=-1 M V30 42 H 7.992286 0.622685 -0.887559 0 M V30 43 H 7.530569 -0.478019 1.548499 0 M V30 44 H 4.972085 -0.776705 2.333660 0 VAL=-1 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 5 M V30 6 1 3 29 M V30 7 1 3 30 M V30 8 1 3 31 M V30 9 1 4 32 M V30 10 1 4 33 M V30 11 1 4 34 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 7 8 M V30 16 1 7 13 M V30 17 1 8 9 M V30 18 1 9 10 M V30 19 1 9 35 M V30 20 1 9 36 M V30 21 1 10 11 M V30 22 1 10 12 M V30 23 1 12 37 M V30 24 1 13 14 M V30 25 1 13 16 M V30 26 1 14 15 M V30 27 1 16 17 M V30 28 1 16 25 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 19 20 M V30 32 1 19 24 M V30 33 1 20 21 M V30 34 1 20 40 M V30 35 1 21 22 M V30 36 1 22 23 M V30 37 1 22 42 M V30 38 1 23 24 M V30 39 1 23 43 M V30 END BOND M V30 END CTAB M END [\V3000]

732c64ddd6f19a3817a18cb467e1ab0c1ae13610943d7d6e9bb73c7125d722a6

[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN

[XYZ] 44 H19 C18 S1 N3 O3 C -3.433 -2.567 -1.049 C -1.933 -2.260 -1.025 C -1.412 -2.021 -2.452 C -1.157 -3.423 -0.383 C -1.661 -1.014 -0.217 N -2.682 -0.369 0.323 C -2.450 0.736 1.026 O -3.557 1.285 1.525 C -3.638 2.510 2.232 C -3.592 3.741 1.278 O -4.380 3.853 0.389 O -2.696 4.667 1.583 C -1.132 1.205 1.208 C -0.812 2.367 1.929 N -0.599 3.350 2.501 C -0.110 0.446 0.592 S 1.540 0.945 0.752 C 2.354 -0.366 -0.228 C 3.823 -0.068 -0.243 C 4.355 0.796 -1.198 C 5.711 1.083 -1.202 C 6.548 0.516 -0.250 C 6.022 -0.340 0.708 C 4.665 -0.629 0.715 N -0.385 -0.642 -0.106 H -3.980 -1.734 -1.489 H -3.625 -3.466 -1.634 H -3.802 -2.720 -0.034 H -1.957 -1.201 -2.920 H -0.353 -1.765 -2.424 H -1.543 -2.920 -3.055 H -1.521 -3.607 0.628 H -1.285 -4.331 -0.973 H -0.096 -3.180 -0.333 H -2.900 2.566 3.038 H -4.642 2.515 2.673 H -1.927 4.354 2.128 H 1.932 -0.360 -1.234 H 2.142 -1.331 0.233 H 3.703 1.242 -1.941 H 6.117 1.754 -1.952 H 7.608 0.741 -0.255 H 6.671 -0.784 1.455 H 4.257 -1.297 1.466[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.4329 -2.5670 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 -2.2602 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 -2.0213 -2.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -3.4232 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -1.0136 -0.2169 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6823 -0.3686 0.3229 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4496 0.7360 1.0257 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5567 1.2849 1.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 2.5098 2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 3.7407 1.2784 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3799 3.8525 0.3889 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6963 4.6667 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 1.2051 1.2080 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8121 2.3666 1.9291 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.5993 3.3497 2.5010 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.1105 0.4462 0.5920 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5395 0.9453 0.7522 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 -0.3657 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 -0.0681 -0.2426 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3545 0.7955 -1.1976 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7115 1.0832 -1.2025 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5477 0.5156 -0.2505 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0219 -0.3401 0.7078 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6648 -0.6289 0.7145 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3852 -0.6422 -0.1059 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.9798 -1.7338 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 -3.4659 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -2.7198 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -1.2012 -2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 -1.7651 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 -2.9196 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 -3.6069 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2851 -4.3308 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -3.1801 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 2.5656 3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 2.5153 2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 4.3543 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -0.3601 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -1.3314 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7033 1.2423 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 1.7540 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 0.7410 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 -0.7843 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 -1.2971 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 12 37 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 40 1 0 21 22 1 0 21 41 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.432887 -2.566969 -1.048519 0 M V30 2 C -1.932797 -2.260210 -1.024661 0 M V30 3 C -1.411950 -2.021304 -2.452299 0 M V30 4 C -1.157188 -3.423200 -0.382953 0 M V30 5 C -1.661215 -1.013558 -0.216901 0 VAL=3 M V30 6 N -2.682334 -0.368573 0.322898 0 VAL=2 M V30 7 C -2.449564 0.735954 1.025718 0 VAL=3 M V30 8 O -3.556702 1.284859 1.524707 0 M V30 9 C -3.637587 2.509775 2.232353 0 M V30 10 C -3.592036 3.740674 1.278407 0 VAL=3 M V30 11 O -4.379909 3.852508 0.388881 0 VAL=1 M V30 12 O -2.696281 4.666721 1.583389 0 M V30 13 C -1.131644 1.205061 1.208046 0 VAL=3 M V30 14 C -0.812145 2.366603 1.929145 0 VAL=2 M V30 15 N -0.599294 3.349703 2.501016 0 VAL=1 M V30 16 C -0.110491 0.446205 0.591994 0 VAL=3 M V30 17 S 1.539512 0.945339 0.752240 0 M V30 18 C 2.353860 -0.365731 -0.228209 0 M V30 19 C 3.822550 -0.068125 -0.242574 0 VAL=3 M V30 20 C 4.354548 0.795504 -1.197640 0 VAL=3 M V30 21 C 5.711478 1.083221 -1.202465 0 VAL=3 M V30 22 C 6.547681 0.515619 -0.250459 0 VAL=3 M V30 23 C 6.021915 -0.340142 0.707809 0 VAL=3 M V30 24 C 4.664823 -0.628858 0.714532 0 VAL=3 M V30 25 N -0.385183 -0.642222 -0.105870 0 VAL=2 M V30 26 H -3.979766 -1.733811 -1.489271 0 M V30 27 H -3.624518 -3.465880 -1.634188 0 M V30 28 H -3.801743 -2.719806 -0.034446 0 M V30 29 H -1.956850 -1.201224 -2.919974 0 M V30 30 H -0.352612 -1.765063 -2.424260 0 M V30 31 H -1.543278 -2.919561 -3.055241 0 M V30 32 H -1.520890 -3.606902 0.628212 0 M V30 33 H -1.285128 -4.330796 -0.972502 0 M V30 34 H -0.095554 -3.180110 -0.332769 0 M V30 35 H -2.899853 2.565555 3.038444 0 M V30 36 H -4.641558 2.515291 2.672835 0 M V30 37 H -1.927338 4.354284 2.128104 0 M V30 38 H 1.931649 -0.360082 -1.234417 0 M V30 39 H 2.141954 -1.331397 0.233494 0 M V30 40 H 3.703307 1.242339 -1.941375 0 M V30 41 H 6.117204 1.754011 -1.951607 0 M V30 42 H 7.608084 0.741004 -0.254774 0 M V30 43 H 6.670600 -0.784317 1.454655 0 M V30 44 H 4.257390 -1.297066 1.465917 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 32 M V30 12 1 4 33 M V30 13 1 4 34 M V30 14 1 5 6 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 7 8 M V30 18 1 7 13 M V30 19 1 8 9 M V30 20 1 9 10 M V30 21 1 9 35 M V30 22 1 9 36 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 37 M V30 26 1 13 14 M V30 27 1 13 16 M V30 28 1 14 15 M V30 29 1 16 17 M V30 30 1 16 25 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 38 M V30 34 1 18 39 M V30 35 1 19 20 M V30 36 1 19 24 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 21 41 M V30 41 1 22 23 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

1c4e48c26567e20ef8c70756b9fd0060cdcba76d64b5950391baf9a74df4b8fc

[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN

[XYZ] 44 H19 C18 S1 N3 O3 C -3.803 -2.233 -1.076 C -2.253 -2.155 -1.184 C -1.626 -2.228 -2.637 C -1.463 -3.342 -0.385 C -1.818 -0.969 -0.426 N -2.666 -0.275 0.277 C -2.375 0.740 1.046 O -3.461 1.406 1.421 C -3.516 2.529 2.244 C -3.508 3.756 1.322 O -4.509 3.954 0.683 O -2.476 4.561 1.476 C -1.028 1.089 1.217 C -0.616 2.254 1.990 N -0.336 3.241 2.522 C -0.049 0.148 0.634 S 1.688 0.249 0.858 C 2.535 -0.813 -0.412 C 3.897 -0.049 -0.353 C 4.627 0.263 -1.459 C 6.046 0.735 -1.256 C 6.382 1.247 -0.052 C 5.595 1.077 1.079 C 4.422 0.424 0.884 N -0.498 -0.821 -0.170 H -4.177 -1.305 -1.567 H -4.195 -3.183 -1.408 H -4.145 -2.117 -0.070 H -1.777 -1.345 -3.214 H -0.570 -2.478 -2.469 H -2.125 -3.142 -3.111 H -1.511 -3.053 0.651 H -1.974 -4.302 -0.654 H -0.407 -3.352 -0.645 H -2.692 2.489 2.988 H -4.412 2.497 2.843 H -1.655 4.259 1.991 H 2.190 -0.643 -1.414 H 2.498 -1.840 -0.070 H 4.243 0.047 -2.510 H 6.732 0.784 -2.109 H 7.428 1.612 0.030 H 5.881 1.317 2.103 H 3.796 0.215 1.767[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.8033 -2.2327 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 -2.1553 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -2.2277 -2.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 -3.3424 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 -0.9687 -0.4256 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6657 -0.2752 0.2766 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3752 0.7402 1.0455 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4607 1.4061 1.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 2.5291 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 3.7562 1.3216 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5089 3.9538 0.6828 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4758 4.5611 1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 1.0888 1.2173 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6159 2.2545 1.9897 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.3360 3.2409 2.5221 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.0487 0.1479 0.6336 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6876 0.2488 0.8580 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -0.8130 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.0487 -0.3530 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6265 0.2626 -1.4594 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0457 0.7348 -1.2560 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3824 1.2474 -0.0517 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5947 1.0773 1.0794 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4216 0.4239 0.8837 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4985 -0.8207 -0.1703 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.1768 -1.3048 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 -3.1826 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1449 -2.1169 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -1.3448 -3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -2.4782 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 -3.1423 -3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 -3.0526 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 -4.3019 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 -3.3523 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 2.4888 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 2.4972 2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 4.2590 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -0.6432 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -1.8399 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 0.0465 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 0.7840 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 1.6116 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 1.3170 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7964 0.2152 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 12 37 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 40 1 0 21 22 1 0 21 41 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.803290 -2.232715 -1.075898 0 M V30 2 C -2.253224 -2.155283 -1.184137 0 M V30 3 C -1.625787 -2.227702 -2.637282 0 M V30 4 C -1.463371 -3.342421 -0.385482 0 M V30 5 C -1.817553 -0.968675 -0.425602 0 VAL=3 M V30 6 N -2.665653 -0.275196 0.276597 0 VAL=2 M V30 7 C -2.375247 0.740250 1.045517 0 VAL=3 M V30 8 O -3.460662 1.406079 1.420820 0 M V30 9 C -3.515621 2.529080 2.244051 0 M V30 10 C -3.507971 3.756215 1.321580 0 VAL=3 M V30 11 O -4.508904 3.953797 0.682794 0 VAL=1 M V30 12 O -2.475750 4.561148 1.475892 0 M V30 13 C -1.028409 1.088798 1.217260 0 VAL=3 M V30 14 C -0.615931 2.254481 1.989680 0 VAL=2 M V30 15 N -0.336039 3.240915 2.522054 0 VAL=1 M V30 16 C -0.048723 0.147865 0.633633 0 VAL=3 M V30 17 S 1.687603 0.248759 0.858030 0 M V30 18 C 2.535197 -0.813013 -0.412435 0 M V30 19 C 3.897118 -0.048720 -0.352953 0 VAL=3 M V30 20 C 4.626516 0.262608 -1.459382 0 VAL=3 M V30 21 C 6.045692 0.734805 -1.255993 0 VAL=3 M V30 22 C 6.382389 1.247350 -0.051656 0 VAL=3 M V30 23 C 5.594688 1.077272 1.079422 0 VAL=3 M V30 24 C 4.421644 0.423878 0.883734 0 VAL=3 M V30 25 N -0.498490 -0.820686 -0.170265 0 VAL=2 M V30 26 H -4.176769 -1.304786 -1.567174 0 M V30 27 H -4.194832 -3.182621 -1.407623 0 M V30 28 H -4.144863 -2.116915 -0.070228 0 M V30 29 H -1.777020 -1.344784 -3.213954 0 M V30 30 H -0.569537 -2.478176 -2.468696 0 M V30 31 H -2.125216 -3.142323 -3.110969 0 M V30 32 H -1.511305 -3.052616 0.651449 0 M V30 33 H -1.973869 -4.301949 -0.654430 0 M V30 34 H -0.407301 -3.352301 -0.645430 0 M V30 35 H -2.692261 2.488809 2.988420 0 M V30 36 H -4.412213 2.497210 2.842862 0 M V30 37 H -1.654601 4.259029 1.990875 0 M V30 38 H 2.190276 -0.643197 -1.414357 0 M V30 39 H 2.498074 -1.839852 -0.070119 0 M V30 40 H 4.243449 0.046534 -2.509680 0 M V30 41 H 6.731670 0.783953 -2.109327 0 M V30 42 H 7.428195 1.611597 0.029776 0 M V30 43 H 5.880761 1.316953 2.103413 0 M V30 44 H 3.796397 0.215210 1.767320 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 32 M V30 12 1 4 33 M V30 13 1 4 34 M V30 14 1 5 6 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 7 8 M V30 18 1 7 13 M V30 19 1 8 9 M V30 20 1 9 10 M V30 21 1 9 35 M V30 22 1 9 36 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 37 M V30 26 1 13 14 M V30 27 1 13 16 M V30 28 1 14 15 M V30 29 1 16 17 M V30 30 1 16 25 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 38 M V30 34 1 18 39 M V30 35 1 19 20 M V30 36 1 19 24 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 21 41 M V30 41 1 22 23 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

4f38a0aab61711a2facc6bfc380f6f502629e22ea6d1cf18b73a1072d9f83260

[H].[H].[H].[H].[H].[H]C([H])[H].[H]OC(O)C([H])([H])OC1NC(C(C)C([H])([H])[H])NC(SC([H])([H])C2CC([H])C([H])CC2[H])C1CN

[XYZ] 44 H19 C18 S1 N3 O3 C -3.544 -2.901 -0.364 C -2.074 -2.304 -0.928 C -2.343 -1.849 -2.624 C -0.848 -3.357 -0.724 C -1.638 -1.028 -0.208 N -2.625 -0.387 0.322 C -2.380 0.751 0.963 O -3.437 1.248 1.552 C -3.516 2.531 2.240 C -3.490 3.727 1.189 O -4.224 3.749 0.266 O -2.713 4.683 1.652 C -1.049 1.244 1.049 C -0.746 2.476 1.682 N -0.685 3.526 2.244 C -0.013 0.448 0.476 S 1.635 0.873 0.621 C 2.359 -0.476 -0.271 C 3.818 -0.143 -0.126 C 4.234 1.214 -0.725 C 5.555 1.553 -0.622 C 6.533 0.674 0.034 C 6.048 -0.587 0.626 C 4.737 -1.071 0.501 N -0.307 -0.662 -0.239 H -4.383 -2.197 -0.633 H -3.728 -3.942 -0.737 H -3.536 -2.929 0.802 H -3.106 -0.975 -2.758 H -1.326 -1.433 -3.021 H -2.588 -2.671 -3.394 H -0.443 -3.403 0.563 H -1.387 -4.395 -1.019 H 0.271 -3.161 -1.527 H -2.808 2.549 3.086 H -4.466 2.498 2.692 H -1.763 4.361 1.975 H 2.008 -0.493 -1.310 H 2.013 -1.473 0.170 H 3.594 1.954 -1.275 H 5.927 2.633 -1.018 H 7.555 1.060 0.216 H 6.775 -1.303 1.095 H 4.379 -2.150 0.855[\XYZ]

[V2000] ChemNLP 3D 44 39 0 0 0 0 0 0 0 0999 V2000 -3.5438 -2.9012 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -2.3037 -0.9276 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3433 -1.8489 -2.6241 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8483 -3.3570 -0.7238 C 0 0 0 0 0 1 0 0 0 0 0 0 -1.6382 -1.0279 -0.2084 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6250 -0.3870 0.3215 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3797 0.7514 0.9633 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4366 1.2485 1.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 2.5305 2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4901 3.7269 1.1886 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2237 3.7493 0.2660 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7135 4.6831 1.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 1.2437 1.0486 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7456 2.4761 1.6820 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.6854 3.5258 2.2436 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.0130 0.4483 0.4762 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6349 0.8729 0.6205 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 -0.4765 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -0.1430 -0.1256 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2345 1.2144 -0.7247 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5549 1.5527 -0.6218 C 0 0 0 0 0 2 0 0 0 0 0 0 6.5326 0.6740 0.0343 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0477 -0.5865 0.6264 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7372 -1.0710 0.5013 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.3067 -0.6616 -0.2394 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.3830 -2.1969 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7279 -3.9424 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -2.9286 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 -0.9748 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -1.4334 -3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -2.6710 -3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -3.4026 0.5627 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.3865 -4.3952 -1.0193 H 0 0 0 0 0 15 0 0 0 0 0 0 0.2705 -3.1605 -1.5268 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.8080 2.5488 3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4660 2.4978 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 4.3606 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 -0.4928 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -1.4730 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 1.9542 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 2.6328 -1.0183 H 0 0 0 0 0 15 0 0 0 0 0 0 7.5546 1.0603 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7754 -1.3027 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -2.1501 0.8550 H 0 0 0 0 0 15 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 4 1 0 2 5 1 0 3 29 1 0 3 30 1 0 3 31 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 12 37 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 39 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.543834 -2.901155 -0.364202 0 M V30 2 C -2.074401 -2.303723 -0.927591 0 VAL=3 M V30 3 C -2.343259 -1.848874 -2.624091 0 VAL=3 M V30 4 C -0.848309 -3.356987 -0.723819 0 VAL=1 M V30 5 C -1.638187 -1.027896 -0.208381 0 VAL=3 M V30 6 N -2.625049 -0.387020 0.321537 0 VAL=2 M V30 7 C -2.379736 0.751431 0.963255 0 VAL=3 M V30 8 O -3.436630 1.248480 1.552435 0 M V30 9 C -3.516036 2.530509 2.239952 0 M V30 10 C -3.490055 3.726921 1.188640 0 VAL=3 M V30 11 O -4.223715 3.749290 0.266009 0 VAL=1 M V30 12 O -2.713492 4.683141 1.651935 0 M V30 13 C -1.048861 1.243652 1.048609 0 VAL=3 M V30 14 C -0.745581 2.476117 1.682043 0 VAL=2 M V30 15 N -0.685444 3.525844 2.243644 0 VAL=1 M V30 16 C -0.012967 0.448261 0.476239 0 VAL=3 M V30 17 S 1.634924 0.872861 0.620520 0 M V30 18 C 2.358575 -0.476483 -0.270703 0 M V30 19 C 3.817539 -0.143031 -0.125593 0 VAL=3 M V30 20 C 4.234456 1.214366 -0.724733 0 VAL=3 M V30 21 C 5.554915 1.552744 -0.621826 0 VAL=2 M V30 22 C 6.532569 0.674041 0.034312 0 VAL=3 M V30 23 C 6.047703 -0.586547 0.626352 0 VAL=3 M V30 24 C 4.737202 -1.071029 0.501337 0 VAL=2 M V30 25 N -0.306715 -0.661646 -0.239365 0 VAL=2 M V30 26 H -4.382999 -2.196862 -0.632828 0 M V30 27 H -3.727873 -3.942440 -0.737081 0 M V30 28 H -3.535675 -2.928605 0.801790 0 M V30 29 H -3.105825 -0.974765 -2.758334 0 M V30 30 H -1.325573 -1.433416 -3.020966 0 M V30 31 H -2.587541 -2.670965 -3.394101 0 M V30 32 H -0.443058 -3.402637 0.562697 0 VAL=-1 M V30 33 H -1.386538 -4.395235 -1.019286 0 VAL=-1 M V30 34 H 0.270518 -3.160503 -1.526787 0 VAL=-1 M V30 35 H -2.807975 2.548835 3.085546 0 M V30 36 H -4.465995 2.497823 2.692022 0 M V30 37 H -1.762756 4.360559 1.974656 0 M V30 38 H 2.008143 -0.492840 -1.310335 0 M V30 39 H 2.012651 -1.473005 0.169552 0 M V30 40 H 3.593831 1.954188 -1.275001 0 M V30 41 H 5.926793 2.632759 -1.018296 0 VAL=-1 M V30 42 H 7.554604 1.060341 0.215772 0 M V30 43 H 6.775405 -1.302683 1.095395 0 M V30 44 H 4.379170 -2.150110 0.855023 0 VAL=-1 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 4 M V30 6 1 2 5 M V30 7 1 3 29 M V30 8 1 3 30 M V30 9 1 3 31 M V30 10 1 5 6 M V30 11 1 5 25 M V30 12 1 6 7 M V30 13 1 7 8 M V30 14 1 7 13 M V30 15 1 8 9 M V30 16 1 9 10 M V30 17 1 9 35 M V30 18 1 9 36 M V30 19 1 10 11 M V30 20 1 10 12 M V30 21 1 12 37 M V30 22 1 13 14 M V30 23 1 13 16 M V30 24 1 14 15 M V30 25 1 16 17 M V30 26 1 16 25 M V30 27 1 17 18 M V30 28 1 18 19 M V30 29 1 18 38 M V30 30 1 18 39 M V30 31 1 19 20 M V30 32 1 19 24 M V30 33 1 20 21 M V30 34 1 20 40 M V30 35 1 21 22 M V30 36 1 22 23 M V30 37 1 22 42 M V30 38 1 23 24 M V30 39 1 23 43 M V30 END BOND M V30 END CTAB M END [\V3000]

74e939eefb94c4906199ddcaf8e67ac8d4ffbe26b08d72646ac4985a8005f2a8

[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN

[XYZ] 44 H19 C18 S1 N3 O3 C -3.634 -2.425 -1.203 C -2.070 -2.301 -0.988 C -1.326 -2.046 -2.357 C -1.514 -3.603 -0.387 C -1.717 -1.092 -0.099 N -2.688 -0.502 0.561 C -2.371 0.652 1.189 O -3.433 1.247 1.680 C -3.445 2.531 2.260 C -3.423 3.721 1.243 O -4.138 3.669 0.260 O -2.629 4.717 1.566 C -1.081 1.238 1.177 C -0.764 2.494 1.750 N -0.480 3.491 2.284 C -0.107 0.381 0.547 S 1.588 0.811 0.579 C 2.331 -0.521 -0.414 C 3.759 -0.040 -0.271 C 4.257 1.121 -0.925 C 5.582 1.539 -0.877 C 6.460 0.816 -0.025 C 5.932 -0.344 0.702 C 4.630 -0.786 0.562 N -0.449 -0.731 -0.126 H -4.122 -1.388 -1.423 H -3.962 -3.122 -2.027 H -4.063 -2.826 -0.227 H -1.541 -1.000 -2.697 H -0.173 -2.146 -2.213 H -1.596 -2.814 -3.127 H -2.080 -3.981 0.519 H -1.506 -4.401 -1.200 H -0.457 -3.411 0.043 H -2.669 2.712 2.990 H -4.436 2.595 2.717 H -1.828 4.324 2.009 H 1.932 -0.433 -1.426 H 2.117 -1.558 -0.034 H 3.593 1.667 -1.572 H 5.866 2.413 -1.506 H 7.506 1.136 0.122 H 6.547 -0.787 1.431 H 4.325 -1.797 1.069[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.6344 -2.4252 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 -2.3006 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 -2.0458 -2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 -3.6027 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 -1.0922 -0.0993 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6885 -0.5024 0.5610 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3712 0.6515 1.1888 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4334 1.2468 1.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 2.5307 2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 3.7206 1.2431 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1378 3.6688 0.2600 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6291 4.7172 1.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 1.2382 1.1773 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7637 2.4940 1.7502 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.4797 3.4907 2.2839 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.1066 0.3808 0.5475 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5876 0.8109 0.5792 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 -0.5206 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 -0.0405 -0.2709 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2574 1.1214 -0.9249 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5820 1.5391 -0.8769 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4597 0.8157 -0.0255 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9318 -0.3444 0.7017 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6295 -0.7861 0.5623 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4491 -0.7314 -0.1262 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.1224 -1.3883 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 -3.1216 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 -2.8255 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 -0.9996 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 -2.1461 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -2.8136 -3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -3.9805 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 -4.4009 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 -3.4113 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 2.7122 2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 2.5948 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 4.3240 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -0.4330 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 -1.5584 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 1.6673 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 2.4133 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5056 1.1357 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5466 -0.7871 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -1.7973 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 12 37 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 40 1 0 21 22 1 0 21 41 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.634413 -2.425218 -1.203222 0 M V30 2 C -2.070158 -2.300617 -0.988136 0 M V30 3 C -1.325821 -2.045816 -2.357095 0 M V30 4 C -1.514158 -3.602748 -0.387413 0 M V30 5 C -1.717362 -1.092167 -0.099300 0 VAL=3 M V30 6 N -2.688491 -0.502382 0.561028 0 VAL=2 M V30 7 C -2.371205 0.651525 1.188798 0 VAL=3 M V30 8 O -3.433425 1.246846 1.680320 0 M V30 9 C -3.445136 2.530749 2.260163 0 M V30 10 C -3.422562 3.720586 1.243054 0 VAL=3 M V30 11 O -4.137753 3.668823 0.259970 0 VAL=1 M V30 12 O -2.629065 4.717167 1.566032 0 M V30 13 C -1.081267 1.238186 1.177318 0 VAL=3 M V30 14 C -0.763708 2.494009 1.750236 0 VAL=2 M V30 15 N -0.479696 3.490690 2.283861 0 VAL=1 M V30 16 C -0.106605 0.380845 0.547499 0 VAL=3 M V30 17 S 1.587556 0.810863 0.579226 0 M V30 18 C 2.330648 -0.520620 -0.413684 0 M V30 19 C 3.759371 -0.040496 -0.270891 0 VAL=3 M V30 20 C 4.257434 1.121359 -0.924872 0 VAL=3 M V30 21 C 5.582040 1.539093 -0.876892 0 VAL=3 M V30 22 C 6.459720 0.815715 -0.025471 0 VAL=3 M V30 23 C 5.931782 -0.344356 0.701687 0 VAL=3 M V30 24 C 4.629550 -0.786101 0.562303 0 VAL=3 M V30 25 N -0.449111 -0.731435 -0.126239 0 VAL=2 M V30 26 H -4.122354 -1.388277 -1.422979 0 M V30 27 H -3.961870 -3.121562 -2.026628 0 M V30 28 H -4.062672 -2.825506 -0.227174 0 M V30 29 H -1.540916 -0.999596 -2.696850 0 M V30 30 H -0.173145 -2.146080 -2.212875 0 M V30 31 H -1.595706 -2.813629 -3.127285 0 M V30 32 H -2.079905 -3.980502 0.519120 0 M V30 33 H -1.505992 -4.400884 -1.199773 0 M V30 34 H -0.456534 -3.411286 0.043008 0 M V30 35 H -2.668991 2.712152 2.990475 0 M V30 36 H -4.435648 2.594820 2.716588 0 M V30 37 H -1.828295 4.323952 2.008635 0 M V30 38 H 1.931596 -0.432987 -1.425736 0 M V30 39 H 2.117392 -1.558366 -0.034383 0 M V30 40 H 3.592834 1.667342 -1.571539 0 M V30 41 H 5.865896 2.413286 -1.505965 0 M V30 42 H 7.505608 1.135749 0.122028 0 M V30 43 H 6.546553 -0.787062 1.430977 0 M V30 44 H 4.325096 -1.797320 1.068514 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 32 M V30 12 1 4 33 M V30 13 1 4 34 M V30 14 1 5 6 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 7 8 M V30 18 1 7 13 M V30 19 1 8 9 M V30 20 1 9 10 M V30 21 1 9 35 M V30 22 1 9 36 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 37 M V30 26 1 13 14 M V30 27 1 13 16 M V30 28 1 14 15 M V30 29 1 16 17 M V30 30 1 16 25 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 38 M V30 34 1 18 39 M V30 35 1 19 20 M V30 36 1 19 24 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 21 41 M V30 41 1 22 23 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

82bc7ea24dce00580a71ed265ce30fe5fd86cdd420a8e2b0daef7424eb70e3f7

[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN

[XYZ] 44 H19 C18 S1 N3 O3 C -3.445 -2.541 -1.001 C -1.950 -2.250 -1.009 C -1.471 -2.022 -2.455 C -1.158 -3.404 -0.386 C -1.652 -0.998 -0.215 N -2.665 -0.379 0.370 C -2.433 0.737 1.057 O -3.541 1.262 1.581 C -3.643 2.500 2.249 C -3.587 3.698 1.259 O -4.364 3.761 0.350 O -2.694 4.635 1.524 C -1.123 1.215 1.210 C -0.797 2.361 1.949 N -0.615 3.337 2.543 C -0.109 0.474 0.571 S 1.539 0.985 0.711 C 2.345 -0.300 -0.314 C 3.814 -0.035 -0.280 C 4.412 0.832 -1.197 C 5.770 1.088 -1.151 C 6.557 0.454 -0.193 C 5.979 -0.397 0.737 C 4.609 -0.645 0.699 N -0.379 -0.609 -0.136 H -3.998 -1.690 -1.392 H -3.660 -3.412 -1.627 H -3.803 -2.751 0.015 H -2.061 -1.229 -2.925 H -0.418 -1.712 -2.445 H -1.588 -2.935 -3.043 H -1.500 -3.606 0.632 H -1.296 -4.312 -0.964 H -0.090 -3.171 -0.353 H -2.930 2.586 3.075 H -4.660 2.510 2.675 H -1.927 4.375 2.106 H 1.944 -0.249 -1.330 H 2.105 -1.277 0.102 H 3.806 1.318 -1.946 H 6.204 1.797 -1.848 H 7.625 0.640 -0.160 H 6.601 -0.872 1.484 H 4.156 -1.315 1.429[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.4452 -2.5411 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9504 -2.2497 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 -2.0217 -2.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 -3.4045 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 -0.9980 -0.2154 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6648 -0.3788 0.3699 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4332 0.7373 1.0572 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5405 1.2620 1.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 2.4997 2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 3.6983 1.2594 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3636 3.7615 0.3497 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6941 4.6352 1.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 1.2151 1.2104 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7974 2.3608 1.9491 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.6147 3.3371 2.5431 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.1092 0.4743 0.5712 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5393 0.9851 0.7109 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -0.3002 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8142 -0.0352 -0.2801 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4118 0.8320 -1.1969 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7704 1.0880 -1.1508 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5566 0.4543 -0.1932 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9786 -0.3969 0.7365 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6091 -0.6447 0.6992 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3787 -0.6090 -0.1362 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.9983 -1.6899 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -3.4121 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 -2.7514 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -1.2293 -2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 -1.7120 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 -2.9346 -3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -3.6060 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -4.3124 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 -3.1715 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 2.5857 3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 2.5100 2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 4.3752 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -0.2492 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 -1.2767 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 1.3181 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 1.7966 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6246 0.6402 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6015 -0.8722 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 -1.3147 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 12 37 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 40 1 0 21 22 1 0 21 41 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.445247 -2.541129 -1.001143 0 M V30 2 C -1.950434 -2.249739 -1.008690 0 M V30 3 C -1.471189 -2.021660 -2.455027 0 M V30 4 C -1.157788 -3.404484 -0.385867 0 M V30 5 C -1.651695 -0.998016 -0.215436 0 VAL=3 M V30 6 N -2.664802 -0.378783 0.369881 0 VAL=2 M V30 7 C -2.433223 0.737260 1.057229 0 VAL=3 M V30 8 O -3.540549 1.261958 1.580568 0 M V30 9 C -3.643399 2.499733 2.249287 0 M V30 10 C -3.586908 3.698302 1.259436 0 VAL=3 M V30 11 O -4.363597 3.761476 0.349737 0 VAL=1 M V30 12 O -2.694109 4.635157 1.523909 0 M V30 13 C -1.123142 1.215110 1.210369 0 VAL=3 M V30 14 C -0.797429 2.360819 1.949103 0 VAL=2 M V30 15 N -0.614700 3.337144 2.543104 0 VAL=1 M V30 16 C -0.109155 0.474262 0.571218 0 VAL=3 M V30 17 S 1.539335 0.985091 0.710909 0 M V30 18 C 2.344893 -0.300225 -0.314138 0 M V30 19 C 3.814192 -0.035202 -0.280072 0 VAL=3 M V30 20 C 4.411822 0.831973 -1.196904 0 VAL=3 M V30 21 C 5.770441 1.087995 -1.150782 0 VAL=3 M V30 22 C 6.556629 0.454348 -0.193227 0 VAL=3 M V30 23 C 5.978585 -0.396929 0.736543 0 VAL=3 M V30 24 C 4.609129 -0.644705 0.699211 0 VAL=3 M V30 25 N -0.378692 -0.608955 -0.136219 0 VAL=2 M V30 26 H -3.998308 -1.689863 -1.392073 0 M V30 27 H -3.659579 -3.412119 -1.626623 0 M V30 28 H -3.803344 -2.751394 0.015018 0 M V30 29 H -2.060986 -1.229263 -2.925286 0 M V30 30 H -0.418196 -1.711981 -2.444976 0 M V30 31 H -1.588392 -2.934602 -3.043286 0 M V30 32 H -1.500455 -3.605997 0.632122 0 M V30 33 H -1.295826 -4.312374 -0.964349 0 M V30 34 H -0.089860 -3.171463 -0.352679 0 M V30 35 H -2.929536 2.585749 3.075287 0 M V30 36 H -4.659673 2.510003 2.674731 0 M V30 37 H -1.926721 4.375176 2.106017 0 M V30 38 H 1.943638 -0.249222 -1.330380 0 M V30 39 H 2.104892 -1.276671 0.102166 0 M V30 40 H 3.805910 1.318069 -1.945942 0 M V30 41 H 6.203697 1.796587 -1.848412 0 M V30 42 H 7.624605 0.640214 -0.159975 0 M V30 43 H 6.601464 -0.872190 1.484185 0 M V30 44 H 4.156401 -1.314710 1.429058 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 32 M V30 12 1 4 33 M V30 13 1 4 34 M V30 14 1 5 6 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 7 8 M V30 18 1 7 13 M V30 19 1 8 9 M V30 20 1 9 10 M V30 21 1 9 35 M V30 22 1 9 36 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 37 M V30 26 1 13 14 M V30 27 1 13 16 M V30 28 1 14 15 M V30 29 1 16 17 M V30 30 1 16 25 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 38 M V30 34 1 18 39 M V30 35 1 19 20 M V30 36 1 19 24 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 21 41 M V30 41 1 22 23 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

e62005f8e7871e1b49b1b0a9be47164efc2dbfcf26b5042704fc757d3ac526f4

[H].[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -0.589 -1.263 -2.335 C -0.231 -0.797 -1.345 C 0.300 -0.155 -0.188 C 1.637 -0.264 0.006 N 2.324 0.426 1.075 S 2.686 -1.136 -1.114 C 4.328 -0.819 -0.510 C 5.173 -1.905 -0.312 C 6.463 -1.708 0.167 C 6.929 -0.421 0.416 C 6.110 0.671 0.177 C 4.822 0.466 -0.292 N 3.920 1.572 -0.428 C -0.594 0.669 0.631 C -0.054 1.781 1.305 N 0.461 2.668 1.847 C -1.959 0.433 0.742 N -2.771 1.359 1.260 S -2.591 -1.131 0.280 C -4.173 -0.722 -0.430 C -4.299 -0.799 -1.809 C -5.517 -0.528 -2.408 C -6.614 -0.189 -1.623 C -6.492 -0.111 -0.244 C -5.269 -0.391 0.364 N -5.121 -0.270 1.754 H 2.872 -0.213 1.641 H 1.693 0.992 1.645 H 3.069 1.155 0.474 H 4.813 -2.911 -0.506 H 7.102 -2.563 0.363 H 7.928 -0.270 0.808 H 6.457 1.677 0.359 H 3.412 1.537 -1.308 H 4.356 2.468 -0.280 H -2.408 2.255 1.551 H -3.735 1.130 1.494 H -3.434 -1.069 -2.409 H -5.616 -0.581 -3.485 H -7.569 0.021 -2.085 H -7.345 0.151 0.375 H -6.005 -0.272 2.244 H -4.467 -0.942 2.132[\XYZ]

[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -0.5893 -1.2627 -2.3354 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.2311 -0.7974 -1.3448 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3004 -0.1551 -0.1875 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6370 -0.2637 0.0063 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3240 0.4258 1.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -1.1357 -1.1144 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 -0.8189 -0.5102 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1735 -1.9050 -0.3120 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4626 -1.7076 0.1671 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9289 -0.4214 0.4158 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1098 0.6711 0.1775 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8219 0.4655 -0.2915 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9202 1.5717 -0.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 0.6688 0.6313 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0543 1.7806 1.3054 C 0 0 0 0 0 2 0 0 0 0 0 0 0.4605 2.6683 1.8473 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.9586 0.4328 0.7422 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7713 1.3589 1.2601 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5909 -1.1306 0.2802 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 -0.7219 -0.4297 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2990 -0.7993 -1.8086 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5174 -0.5284 -2.4084 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6138 -0.1892 -1.6233 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.4919 -0.1110 -0.2444 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2685 -0.3908 0.3645 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1211 -0.2702 1.7541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 -0.2129 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 0.9917 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 1.1555 0.4742 H 0 0 0 0 0 15 0 0 0 0 0 0 4.8129 -2.9108 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1019 -2.5635 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9277 -0.2696 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 1.6769 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 1.5367 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3556 2.4678 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 2.2551 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 1.1304 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -1.0689 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6157 -0.5813 -3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5691 0.0209 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 0.1510 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0046 -0.2722 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 -0.9417 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.589294 -1.262690 -2.335385 0 VAL=1 M V30 2 C -0.231117 -0.797359 -1.344801 0 VAL=2 M V30 3 C 0.300398 -0.155076 -0.187548 0 VAL=3 M V30 4 C 1.637000 -0.263728 0.006272 0 VAL=3 M V30 5 N 2.323985 0.425795 1.074613 0 M V30 6 S 2.686002 -1.135731 -1.114369 0 M V30 7 C 4.328367 -0.818901 -0.510222 0 VAL=3 M V30 8 C 5.173492 -1.904959 -0.312005 0 VAL=3 M V30 9 C 6.462628 -1.707578 0.167064 0 VAL=3 M V30 10 C 6.928885 -0.421353 0.415795 0 VAL=3 M V30 11 C 6.109842 0.671125 0.177473 0 VAL=3 M V30 12 C 4.821928 0.465536 -0.291535 0 VAL=3 M V30 13 N 3.920223 1.571726 -0.428178 0 M V30 14 C -0.594140 0.668828 0.631264 0 VAL=3 M V30 15 C -0.054315 1.780601 1.305407 0 VAL=2 M V30 16 N 0.460547 2.668273 1.847286 0 VAL=1 M V30 17 C -1.958578 0.432798 0.742182 0 VAL=3 M V30 18 N -2.771326 1.358930 1.260080 0 M V30 19 S -2.590890 -1.130628 0.280247 0 M V30 20 C -4.173095 -0.721868 -0.429662 0 VAL=3 M V30 21 C -4.298993 -0.799335 -1.808553 0 VAL=3 M V30 22 C -5.517367 -0.528435 -2.408375 0 VAL=3 M V30 23 C -6.613809 -0.189165 -1.623278 0 VAL=3 M V30 24 C -6.491913 -0.111049 -0.244440 0 VAL=3 M V30 25 C -5.268500 -0.390768 0.364482 0 VAL=3 M V30 26 N -5.121097 -0.270162 1.754056 0 M V30 27 H 2.871713 -0.212899 1.641115 0 M V30 28 H 1.692935 0.991699 1.645347 0 M V30 29 H 3.068699 1.155499 0.474194 0 VAL=-1 M V30 30 H 4.812948 -2.910797 -0.506209 0 M V30 31 H 7.101881 -2.563471 0.362692 0 M V30 32 H 7.927737 -0.269646 0.807989 0 M V30 33 H 6.456806 1.676941 0.358746 0 M V30 34 H 3.412085 1.536728 -1.308215 0 M V30 35 H 4.355596 2.467761 -0.280199 0 M V30 36 H -2.407673 2.255125 1.550899 0 M V30 37 H -3.734823 1.130415 1.494365 0 M V30 38 H -3.434450 -1.068920 -2.409172 0 M V30 39 H -5.615717 -0.581327 -3.485079 0 M V30 40 H -7.569098 0.020908 -2.085117 0 M V30 41 H -7.345430 0.151022 0.375096 0 M V30 42 H -6.004589 -0.272192 2.243688 0 M V30 43 H -4.467481 -0.941673 2.131990 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 30 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 10 32 M V30 18 1 11 12 M V30 19 1 11 33 M V30 20 1 12 13 M V30 21 1 13 34 M V30 22 1 13 35 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 36 M V30 29 1 18 37 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 38 M V30 35 1 22 23 M V30 36 1 22 39 M V30 37 1 23 24 M V30 38 1 23 40 M V30 39 1 24 25 M V30 40 1 24 41 M V30 41 1 25 26 M V30 42 1 26 42 M V30 43 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

02eb8203f0bb8c57f86c86fa51521c785e80d7cf998731eb3bbc320cc6c6c5f4

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -0.596 -0.912 -2.075 C -0.127 -0.661 -1.052 C 0.305 -0.303 0.236 C 1.675 -0.434 0.431 N 2.345 0.309 1.442 S 2.607 -0.965 -0.946 C 4.244 -0.687 -0.367 C 5.020 -1.774 -0.048 C 6.397 -1.685 -0.209 C 6.915 -0.386 -0.369 C 6.072 0.711 -0.327 C 4.693 0.609 -0.608 N 3.929 1.688 -1.008 C -0.626 0.492 1.110 C 0.041 1.535 1.749 N 0.875 2.219 2.151 C -2.027 0.316 0.936 N -2.796 1.229 1.489 S -2.681 -1.180 0.380 C -4.260 -0.834 -0.342 C -4.170 -1.200 -1.739 C -5.257 -1.080 -2.560 C -6.242 -0.224 -2.159 C -6.325 0.291 -0.860 C -5.355 -0.066 0.039 N -5.496 0.201 1.488 H 3.372 0.169 1.228 H 2.101 0.149 2.400 H 2.069 1.274 1.521 H 4.547 -2.735 0.025 H 7.007 -2.597 -0.215 H 7.981 -0.240 -0.445 H 6.591 1.685 -0.505 H 3.100 1.284 -1.555 H 4.475 2.562 -1.334 H -2.246 1.952 1.999 H -3.796 1.046 1.706 H -3.262 -1.715 -1.965 H -5.083 -1.346 -3.576 H -6.958 0.219 -2.894 H -7.050 0.989 -0.456 H -6.441 0.455 1.680 H -5.353 -0.778 1.852[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.5963 -0.9119 -2.0745 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.1274 -0.6607 -1.0517 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3051 -0.3035 0.2363 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6745 -0.4336 0.4307 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3450 0.3086 1.4418 N 0 0 0 0 0 4 0 0 0 0 0 0 2.6074 -0.9652 -0.9455 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 -0.6867 -0.3675 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0199 -1.7744 -0.0477 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3973 -1.6850 -0.2087 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9149 -0.3856 -0.3686 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0724 0.7110 -0.3268 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6934 0.6095 -0.6079 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9289 1.6878 -1.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 0.4921 1.1100 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0405 1.5353 1.7491 C 0 0 0 0 0 2 0 0 0 0 0 0 0.8752 2.2190 2.1512 N 0 0 0 0 0 1 0 0 0 0 0 0 -2.0272 0.3156 0.9363 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7955 1.2289 1.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -1.1803 0.3798 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2605 -0.8340 -0.3417 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1702 -1.2000 -1.7386 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2567 -1.0802 -2.5600 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.2419 -0.2236 -2.1588 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.3251 0.2910 -0.8604 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3548 -0.0656 0.0389 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4959 0.2007 1.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 0.1686 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 0.1491 2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 1.2743 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 -2.7350 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0066 -2.5970 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9806 -0.2396 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5911 1.6846 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 1.2842 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 2.5617 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 1.9516 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7957 1.0461 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 -1.7154 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -1.3455 -3.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9581 0.2190 -2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0501 0.9892 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4412 0.4546 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3526 -0.7777 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.596313 -0.911880 -2.074501 0 VAL=1 M V30 2 C -0.127393 -0.660721 -1.051737 0 VAL=2 M V30 3 C 0.305104 -0.303484 0.236285 0 VAL=3 M V30 4 C 1.674521 -0.433555 0.430729 0 VAL=3 M V30 5 N 2.344983 0.308636 1.441763 0 VAL=4 M V30 6 S 2.607367 -0.965222 -0.945511 0 M V30 7 C 4.243597 -0.686723 -0.367452 0 VAL=3 M V30 8 C 5.019908 -1.774352 -0.047664 0 VAL=3 M V30 9 C 6.397336 -1.685026 -0.208658 0 VAL=3 M V30 10 C 6.914867 -0.385580 -0.368645 0 VAL=3 M V30 11 C 6.072361 0.711029 -0.326838 0 VAL=3 M V30 12 C 4.693412 0.609467 -0.607911 0 VAL=3 M V30 13 N 3.928941 1.687807 -1.008355 0 M V30 14 C -0.625515 0.492124 1.109994 0 VAL=3 M V30 15 C 0.040546 1.535258 1.749067 0 VAL=2 M V30 16 N 0.875242 2.219017 2.151160 0 VAL=1 M V30 17 C -2.027194 0.315587 0.936252 0 VAL=3 M V30 18 N -2.795508 1.228869 1.489320 0 M V30 19 S -2.681035 -1.180343 0.379786 0 M V30 20 C -4.260486 -0.834026 -0.341693 0 VAL=3 M V30 21 C -4.170182 -1.200044 -1.738601 0 VAL=3 M V30 22 C -5.256729 -1.080178 -2.560010 0 VAL=3 M V30 23 C -6.241888 -0.223561 -2.158791 0 VAL=3 M V30 24 C -6.325129 0.290972 -0.860405 0 VAL=3 M V30 25 C -5.354826 -0.065579 0.038851 0 VAL=3 M V30 26 N -5.495928 0.200692 1.488419 0 M V30 27 H 3.372479 0.168616 1.227545 0 M V30 28 H 2.100619 0.149115 2.400460 0 M V30 29 H 2.069090 1.274288 1.520887 0 M V30 30 H 4.546508 -2.734993 0.025247 0 M V30 31 H 7.006558 -2.596990 -0.214856 0 M V30 32 H 7.980597 -0.239634 -0.444746 0 M V30 33 H 6.591133 1.684565 -0.504958 0 M V30 34 H 3.100284 1.284216 -1.555073 0 M V30 35 H 4.474602 2.561680 -1.333643 0 M V30 36 H -2.246461 1.951579 1.999231 0 M V30 37 H -3.795717 1.046133 1.706296 0 M V30 38 H -3.262165 -1.715354 -1.965394 0 M V30 39 H -5.083140 -1.345512 -3.575702 0 M V30 40 H -6.958122 0.219049 -2.894473 0 M V30 41 H -7.050056 0.989184 -0.456009 0 M V30 42 H -6.441160 0.454629 1.679851 0 M V30 43 H -5.352632 -0.777747 1.851927 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 5 29 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 12 M V30 13 1 8 9 M V30 14 1 8 30 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 10 32 M V30 19 1 11 12 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 13 34 M V30 23 1 13 35 M V30 24 1 14 15 M V30 25 1 14 17 M V30 26 1 15 16 M V30 27 1 17 18 M V30 28 1 17 19 M V30 29 1 18 36 M V30 30 1 18 37 M V30 31 1 19 20 M V30 32 1 20 21 M V30 33 1 20 25 M V30 34 1 21 22 M V30 35 1 21 38 M V30 36 1 22 23 M V30 37 1 22 39 M V30 38 1 23 24 M V30 39 1 23 40 M V30 40 1 24 25 M V30 41 1 24 41 M V30 42 1 25 26 M V30 43 1 26 42 M V30 44 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

b0365aa06e326ee3ca3387cb27cf13a30e0be501b0ec6114f4739cde7efe13b1

[H].[H]C1CC(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])([H])[H])C(N([H])[H])C([H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -0.269 -2.096 -1.703 C -0.005 -1.244 -0.961 C 0.334 -0.295 0.114 C 1.719 -0.187 0.256 N 2.258 0.413 1.477 S 2.708 -0.959 -0.962 C 4.255 -0.668 -0.396 C 5.003 -1.896 -0.520 C 6.386 -1.830 -0.380 C 6.953 -0.680 0.116 C 6.210 0.516 0.085 C 4.853 0.608 -0.188 N 4.299 1.854 -0.123 C -0.575 0.804 0.589 C 0.101 1.927 1.034 N 0.787 2.721 1.440 C -1.951 0.702 0.624 N -2.691 1.792 0.968 S -2.617 -0.898 0.160 C -4.325 -0.683 -0.510 C -4.450 -0.242 -1.870 C -5.749 -0.024 -2.368 C -6.925 -0.319 -1.572 C -6.791 -0.669 -0.283 C -5.455 -0.793 0.249 N -5.297 -0.985 1.637 H 2.371 -0.379 2.130 H 1.648 0.993 2.092 H 3.166 0.977 1.368 H 4.492 -2.948 -0.806 H 7.044 -2.637 -0.680 H 8.000 -0.504 0.288 H 6.824 1.400 0.293 H 3.541 2.189 -0.690 H 4.938 2.653 0.027 H -2.184 2.716 0.925 H -3.604 1.811 0.653 H -3.466 -0.126 -2.297 H -5.710 0.477 -3.335 H -7.903 -0.263 -2.024 H -7.636 -0.683 0.416 H -6.130 -1.239 2.079 H -4.537 -1.695 1.801[\XYZ]

[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -0.2694 -2.0956 -1.7030 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.0050 -1.2437 -0.9612 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3341 -0.2953 0.1137 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7190 -0.1868 0.2557 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2581 0.4135 1.4768 N 0 0 0 0 0 4 0 0 0 0 0 0 2.7076 -0.9595 -0.9617 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 -0.6678 -0.3962 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0025 -1.8961 -0.5199 C 0 0 0 0 0 2 0 0 0 0 0 0 6.3858 -1.8300 -0.3801 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9526 -0.6804 0.1163 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2099 0.5158 0.0845 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8529 0.6083 -0.1883 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2994 1.8541 -0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 0.8043 0.5887 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1012 1.9265 1.0340 C 0 0 0 0 0 2 0 0 0 0 0 0 0.7868 2.7210 1.4402 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.9506 0.7018 0.6238 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6906 1.7920 0.9682 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 -0.8984 0.1600 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 -0.6826 -0.5105 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4502 -0.2421 -1.8697 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7489 -0.0244 -2.3676 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.9248 -0.3185 -1.5718 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.7911 -0.6689 -0.2831 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4554 -0.7926 0.2487 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2974 -0.9853 1.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 -0.3786 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 0.9933 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 0.9767 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -2.9475 -0.8062 H 0 0 0 0 0 15 0 0 0 0 0 0 7.0443 -2.6372 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0005 -0.5044 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8236 1.4005 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 2.1887 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 2.6526 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 2.7158 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 1.8115 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 -0.1258 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7103 0.4773 -3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9035 -0.2633 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6357 -0.6832 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1297 -1.2392 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5366 -1.6946 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.269400 -2.095560 -1.703040 0 VAL=1 M V30 2 C -0.005034 -1.243675 -0.961214 0 VAL=2 M V30 3 C 0.334124 -0.295264 0.113679 0 VAL=3 M V30 4 C 1.719041 -0.186756 0.255714 0 VAL=3 M V30 5 N 2.258089 0.413499 1.476847 0 VAL=4 M V30 6 S 2.707614 -0.959492 -0.961723 0 M V30 7 C 4.255021 -0.667751 -0.396242 0 VAL=3 M V30 8 C 5.002530 -1.896123 -0.519899 0 VAL=2 M V30 9 C 6.385750 -1.830003 -0.380069 0 VAL=3 M V30 10 C 6.952636 -0.680396 0.116319 0 VAL=3 M V30 11 C 6.209878 0.515836 0.084503 0 VAL=3 M V30 12 C 4.852860 0.608259 -0.188326 0 VAL=3 M V30 13 N 4.299360 1.854117 -0.122599 0 M V30 14 C -0.574945 0.804312 0.588677 0 VAL=3 M V30 15 C 0.101238 1.926529 1.034019 0 VAL=2 M V30 16 N 0.786812 2.721015 1.440164 0 VAL=1 M V30 17 C -1.950631 0.701806 0.623769 0 VAL=3 M V30 18 N -2.690628 1.791992 0.968215 0 M V30 19 S -2.616913 -0.898385 0.160043 0 M V30 20 C -4.324627 -0.682588 -0.510467 0 VAL=3 M V30 21 C -4.450183 -0.242137 -1.869667 0 VAL=3 M V30 22 C -5.748921 -0.024432 -2.367569 0 VAL=3 M V30 23 C -6.924760 -0.318529 -1.571817 0 VAL=3 M V30 24 C -6.791088 -0.668863 -0.283058 0 VAL=3 M V30 25 C -5.455378 -0.792621 0.248683 0 VAL=3 M V30 26 N -5.297413 -0.985269 1.636535 0 M V30 27 H 2.370716 -0.378554 2.130098 0 M V30 28 H 1.648265 0.993287 2.091871 0 M V30 29 H 3.166195 0.976690 1.367646 0 M V30 30 H 4.492246 -2.947529 -0.806193 0 VAL=-1 M V30 31 H 7.044309 -2.637194 -0.680220 0 M V30 32 H 8.000483 -0.504370 0.288382 0 M V30 33 H 6.823558 1.400478 0.292793 0 M V30 34 H 3.540992 2.188716 -0.689931 0 M V30 35 H 4.937977 2.652631 0.027276 0 M V30 36 H -2.184457 2.715846 0.924855 0 M V30 37 H -3.603969 1.811462 0.653060 0 M V30 38 H -3.465756 -0.125838 -2.296999 0 M V30 39 H -5.710273 0.477342 -3.334949 0 M V30 40 H -7.903465 -0.263299 -2.023593 0 M V30 41 H -7.635710 -0.683217 0.415977 0 M V30 42 H -6.129741 -1.239227 2.078537 0 M V30 43 H -4.536624 -1.694554 1.801353 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 5 29 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 12 M V30 13 1 8 9 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 10 32 M V30 18 1 11 12 M V30 19 1 11 33 M V30 20 1 12 13 M V30 21 1 13 34 M V30 22 1 13 35 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 36 M V30 29 1 18 37 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 38 M V30 35 1 22 23 M V30 36 1 22 39 M V30 37 1 23 24 M V30 38 1 23 40 M V30 39 1 24 25 M V30 40 1 24 41 M V30 41 1 25 26 M V30 42 1 26 42 M V30 43 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

f4e5a85f254a5d1721867b85dd3ba76df03b020d5345a0d7fbce289047a1e40a

[H].[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -1.245 -0.706 -2.588 C -0.435 -0.457 -1.800 C 0.312 0.003 -0.646 C 1.613 -0.374 -0.348 N 2.121 0.120 0.950 S 2.989 -1.078 -1.312 C 4.490 -0.849 -0.432 C 5.459 -1.860 -0.512 C 6.643 -1.672 0.072 C 7.091 -0.493 0.761 C 6.155 0.486 0.704 C 4.847 0.412 0.152 N 4.042 1.609 0.169 C -0.515 0.608 0.453 C 0.019 1.850 0.859 N 0.396 2.963 0.944 C -1.765 0.236 0.766 N -2.537 1.073 1.496 S -2.765 -1.167 0.536 C -4.248 -0.664 -0.216 C -4.291 -0.946 -1.603 C -5.557 -0.890 -2.205 C -6.648 -0.481 -1.552 C -6.557 -0.026 -0.230 C -5.407 -0.206 0.445 N -5.399 -0.024 1.871 H 2.466 -0.768 1.372 H 1.412 0.692 1.414 H 3.080 0.833 0.669 H 5.058 -2.736 -0.984 H 7.287 -2.557 0.080 H 8.063 -0.426 1.257 H 6.399 1.461 1.300 H 3.665 1.954 -0.729 H 4.137 2.239 0.951 H -2.316 2.067 1.350 H -3.536 0.893 1.510 H -3.396 -1.057 -2.041 H -5.602 -1.147 -3.264 H -7.490 -0.508 -2.259 H -7.351 0.516 0.296 H -6.256 -0.196 2.456 H -4.547 -0.581 2.191[\XYZ]

[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -1.2449 -0.7060 -2.5883 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.4351 -0.4565 -1.8005 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3116 0.0033 -0.6455 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6133 -0.3743 -0.3483 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1210 0.1202 0.9501 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 -1.0776 -1.3123 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 -0.8490 -0.4318 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4593 -1.8600 -0.5120 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6426 -1.6718 0.0717 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0907 -0.4931 0.7612 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1548 0.4858 0.7044 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8471 0.4123 0.1523 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0424 1.6086 0.1691 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 0.6080 0.4531 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0189 1.8501 0.8589 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3961 2.9630 0.9435 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.7651 0.2356 0.7657 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5368 1.0725 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 -1.1673 0.5359 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2476 -0.6643 -0.2161 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2914 -0.9456 -1.6032 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5571 -0.8898 -2.2050 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6484 -0.4809 -1.5525 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.5566 -0.0264 -0.2302 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4073 -0.2065 0.4446 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3989 -0.0236 1.8712 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 -0.7678 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 0.6925 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 0.8332 0.6689 H 0 0 0 0 0 15 0 0 0 0 0 0 5.0576 -2.7359 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2873 -2.5572 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0634 -0.4257 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3993 1.4606 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 1.9541 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 2.2387 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 2.0671 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 0.8932 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -1.0567 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6015 -1.1467 -3.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4903 -0.5075 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3510 0.5162 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2563 -0.1961 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 -0.5811 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.244913 -0.705997 -2.588323 0 VAL=1 M V30 2 C -0.435080 -0.456526 -1.800484 0 VAL=2 M V30 3 C 0.311632 0.003309 -0.645506 0 VAL=3 M V30 4 C 1.613276 -0.374274 -0.348308 0 VAL=3 M V30 5 N 2.121043 0.120238 0.950081 0 M V30 6 S 2.989181 -1.077620 -1.312292 0 M V30 7 C 4.489954 -0.849044 -0.431819 0 VAL=3 M V30 8 C 5.459310 -1.859954 -0.512037 0 VAL=3 M V30 9 C 6.642624 -1.671789 0.071660 0 VAL=3 M V30 10 C 7.090735 -0.493078 0.761163 0 VAL=3 M V30 11 C 6.154785 0.485755 0.704432 0 VAL=3 M V30 12 C 4.847080 0.412340 0.152344 0 VAL=3 M V30 13 N 4.042374 1.608630 0.169121 0 M V30 14 C -0.515226 0.608030 0.453087 0 VAL=3 M V30 15 C 0.018948 1.850115 0.858911 0 VAL=2 M V30 16 N 0.396122 2.963047 0.943502 0 VAL=1 M V30 17 C -1.765133 0.235557 0.765743 0 VAL=3 M V30 18 N -2.536846 1.072522 1.495957 0 M V30 19 S -2.764947 -1.167300 0.535928 0 M V30 20 C -4.247626 -0.664254 -0.216114 0 VAL=3 M V30 21 C -4.291426 -0.945564 -1.603206 0 VAL=3 M V30 22 C -5.557067 -0.889773 -2.205017 0 VAL=3 M V30 23 C -6.648417 -0.480943 -1.552496 0 VAL=3 M V30 24 C -6.556602 -0.026424 -0.230216 0 VAL=3 M V30 25 C -5.407293 -0.206487 0.444602 0 VAL=3 M V30 26 N -5.398925 -0.023603 1.871208 0 M V30 27 H 2.465970 -0.767825 1.372131 0 M V30 28 H 1.411686 0.692462 1.414117 0 M V30 29 H 3.080247 0.833225 0.668949 0 VAL=-1 M V30 30 H 5.057613 -2.735852 -0.983974 0 M V30 31 H 7.287349 -2.557200 0.079560 0 M V30 32 H 8.063404 -0.425678 1.257111 0 M V30 33 H 6.399291 1.460566 1.299729 0 M V30 34 H 3.664783 1.954123 -0.729247 0 M V30 35 H 4.137308 2.238678 0.950679 0 M V30 36 H -2.315865 2.067137 1.349690 0 M V30 37 H -3.536253 0.893248 1.509521 0 M V30 38 H -3.396176 -1.056715 -2.041432 0 M V30 39 H -5.601547 -1.146686 -3.263642 0 M V30 40 H -7.490258 -0.507519 -2.258796 0 M V30 41 H -7.350981 0.516234 0.296491 0 M V30 42 H -6.256288 -0.196099 2.456215 0 M V30 43 H -4.546875 -0.581119 2.191186 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 30 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 10 32 M V30 18 1 11 12 M V30 19 1 11 33 M V30 20 1 12 13 M V30 21 1 13 34 M V30 22 1 13 35 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 36 M V30 29 1 18 37 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 38 M V30 35 1 22 23 M V30 36 1 22 39 M V30 37 1 23 24 M V30 38 1 23 40 M V30 39 1 24 25 M V30 40 1 24 41 M V30 41 1 25 26 M V30 42 1 26 42 M V30 43 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

c6e8ab94e201046d6d195e8b5fb42321b82b58f001f9832c80b5a2c872f47e1a

[H].[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -0.303 -1.268 -2.440 C -0.086 -0.900 -1.331 C 0.409 -0.293 -0.115 C 1.693 -0.391 0.215 N 2.370 0.573 1.101 S 2.793 -1.596 -0.652 C 4.577 -0.950 -0.393 C 5.616 -1.891 -0.112 C 6.933 -1.416 0.166 C 7.170 0.013 0.226 C 6.125 0.914 -0.058 C 4.844 0.445 -0.445 N 3.839 1.436 -0.665 C -0.663 0.628 0.494 C -0.258 1.705 1.339 N 0.349 2.395 2.101 C -1.993 0.399 0.563 N -2.797 1.331 1.030 S -2.718 -1.090 -0.082 C -4.376 -0.634 -0.567 C -4.669 -0.422 -1.928 C -5.970 -0.118 -2.364 C -6.984 0.047 -1.402 C -6.691 -0.094 0.010 C -5.407 -0.430 0.389 N -4.939 -0.367 1.779 H 3.033 0.035 1.730 H 1.671 1.132 1.618 H 3.086 1.307 0.250 H 5.288 -2.948 -0.125 H 7.711 -2.164 0.603 H 8.113 0.265 0.632 H 6.305 2.024 -0.008 H 3.221 1.223 -1.502 H 4.143 2.460 -0.744 H -2.389 2.098 1.775 H -3.685 1.000 1.474 H -3.842 -0.732 -2.599 H -6.177 -0.016 -3.464 H -7.969 0.345 -1.768 H -7.416 0.123 0.853 H -5.770 -0.393 2.409 H -4.235 -1.106 1.939[\XYZ]

[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -0.3028 -1.2685 -2.4399 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.0865 -0.9004 -1.3307 C 0 0 0 0 0 2 0 0 0 0 0 0 0.4087 -0.2926 -0.1146 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6929 -0.3907 0.2151 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3703 0.5727 1.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -1.5963 -0.6518 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 -0.9501 -0.3930 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6155 -1.8907 -0.1120 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9331 -1.4158 0.1659 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1703 0.0129 0.2257 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1252 0.9143 -0.0580 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8436 0.4449 -0.4451 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8388 1.4359 -0.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 0.6276 0.4944 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2584 1.7055 1.3390 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3491 2.3952 2.1014 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.9927 0.3994 0.5629 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7966 1.3311 1.0301 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 -1.0901 -0.0821 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 -0.6343 -0.5674 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6689 -0.4218 -1.9275 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9698 -0.1178 -2.3643 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.9837 0.0474 -1.4024 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6911 -0.0944 0.0098 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4073 -0.4297 0.3888 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9391 -0.3674 1.7787 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0331 0.0353 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 1.1316 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 1.3068 0.2502 H 0 0 0 0 0 15 0 0 0 0 0 0 5.2882 -2.9480 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7106 -2.1643 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 0.2654 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3052 2.0243 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 1.2232 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 2.4602 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 2.0979 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 0.9998 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 -0.7316 -2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 -0.0162 -3.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9689 0.3448 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4160 0.1226 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 -0.3932 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -1.1058 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.302761 -1.268488 -2.439887 0 VAL=1 M V30 2 C -0.086477 -0.900395 -1.330661 0 VAL=2 M V30 3 C 0.408654 -0.292623 -0.114561 0 VAL=3 M V30 4 C 1.692894 -0.390710 0.215146 0 VAL=3 M V30 5 N 2.370257 0.572695 1.101244 0 M V30 6 S 2.793290 -1.596297 -0.651790 0 M V30 7 C 4.577223 -0.950053 -0.392953 0 VAL=3 M V30 8 C 5.615546 -1.890727 -0.112042 0 VAL=3 M V30 9 C 6.933050 -1.415769 0.165878 0 VAL=3 M V30 10 C 7.170349 0.012945 0.225724 0 VAL=3 M V30 11 C 6.125158 0.914289 -0.058032 0 VAL=3 M V30 12 C 4.843605 0.444906 -0.445089 0 VAL=3 M V30 13 N 3.838783 1.435917 -0.664964 0 M V30 14 C -0.662925 0.627644 0.494410 0 VAL=3 M V30 15 C -0.258443 1.705457 1.339029 0 VAL=2 M V30 16 N 0.349125 2.395220 2.101412 0 VAL=1 M V30 17 C -1.992732 0.399362 0.562920 0 VAL=3 M V30 18 N -2.796556 1.331091 1.030077 0 M V30 19 S -2.717591 -1.090137 -0.082098 0 M V30 20 C -4.375747 -0.634297 -0.567403 0 VAL=3 M V30 21 C -4.668947 -0.421835 -1.927525 0 VAL=3 M V30 22 C -5.969799 -0.117766 -2.364302 0 VAL=3 M V30 23 C -6.983708 0.047395 -1.402382 0 VAL=3 M V30 24 C -6.691102 -0.094414 0.009844 0 VAL=3 M V30 25 C -5.407264 -0.429657 0.388791 0 VAL=3 M V30 26 N -4.939103 -0.367419 1.778708 0 M V30 27 H 3.033116 0.035327 1.729569 0 M V30 28 H 1.671028 1.131620 1.617754 0 M V30 29 H 3.086354 1.306826 0.250159 0 VAL=-1 M V30 30 H 5.288196 -2.948046 -0.124764 0 M V30 31 H 7.710550 -2.164314 0.603196 0 M V30 32 H 8.113124 0.265397 0.632345 0 M V30 33 H 6.305228 2.024268 -0.007880 0 M V30 34 H 3.220927 1.223240 -1.501986 0 M V30 35 H 4.143027 2.460209 -0.743552 0 M V30 36 H -2.388643 2.097887 1.774865 0 M V30 37 H -3.685119 0.999819 1.474251 0 M V30 38 H -3.841923 -0.731645 -2.599163 0 M V30 39 H -6.177400 -0.016201 -3.463894 0 M V30 40 H -7.968939 0.344819 -1.767528 0 M V30 41 H -7.415975 0.122571 0.852618 0 M V30 42 H -5.770455 -0.393238 2.409220 0 M V30 43 H -4.235462 -1.105806 1.938891 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 30 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 10 32 M V30 18 1 11 12 M V30 19 1 11 33 M V30 20 1 12 13 M V30 21 1 13 34 M V30 22 1 13 35 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 36 M V30 29 1 18 37 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 38 M V30 35 1 22 23 M V30 36 1 22 39 M V30 37 1 23 24 M V30 38 1 23 40 M V30 39 1 24 25 M V30 40 1 24 41 M V30 41 1 25 26 M V30 42 1 26 42 M V30 43 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

d89fd710a75d2d07b9ef60e91bc24e2cae093af7fe945651cfd476fa79012f52

[H].[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -0.676 -1.157 -2.318 C -0.315 -0.635 -1.364 C 0.233 0.044 -0.226 C 1.553 -0.110 -0.034 N 2.271 0.539 1.010 S 2.558 -0.980 -1.197 C 4.209 -0.869 -0.572 C 5.008 -2.018 -0.475 C 6.278 -1.916 0.046 C 6.801 -0.683 0.444 C 6.042 0.450 0.300 C 4.774 0.375 -0.223 N 3.973 1.543 -0.385 C -0.611 0.885 0.596 C -0.049 2.003 1.243 N 0.442 2.897 1.811 C -1.927 0.543 0.832 N -2.812 1.365 1.431 S -2.451 -1.109 0.503 C -4.036 -0.854 -0.346 C -4.040 -0.913 -1.740 C -5.210 -0.653 -2.483 C -6.351 -0.299 -1.793 C -6.379 -0.282 -0.398 C -5.226 -0.562 0.353 N -5.197 -0.396 1.754 H 2.855 -0.089 1.526 H 1.696 1.115 1.654 H 3.009 1.247 0.370 H 4.623 -3.006 -0.714 H 6.907 -2.819 0.100 H 7.826 -0.631 0.823 H 6.422 1.415 0.530 H 3.559 1.594 -1.312 H 4.482 2.378 -0.120 H -2.480 2.260 1.702 H -3.771 1.080 1.613 H -3.077 -1.073 -2.268 H -5.168 -0.697 -3.556 H -7.278 -0.060 -2.273 H -7.285 -0.050 0.132 H -6.156 -0.407 2.115 H -4.674 -1.117 2.254[\XYZ]

[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -0.6757 -1.1566 -2.3176 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.3155 -0.6346 -1.3641 C 0 0 0 0 0 2 0 0 0 0 0 0 0.2329 0.0440 -0.2264 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5535 -0.1098 -0.0342 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2711 0.5388 1.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -0.9804 -1.1968 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 -0.8687 -0.5716 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0085 -2.0177 -0.4754 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2784 -1.9163 0.0456 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8008 -0.6825 0.4438 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0419 0.4497 0.2997 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7744 0.3750 -0.2227 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9734 1.5433 -0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 0.8846 0.5962 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0489 2.0027 1.2432 C 0 0 0 0 0 2 0 0 0 0 0 0 0.4421 2.8971 1.8113 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.9275 0.5432 0.8316 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8119 1.3646 1.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 -1.1088 0.5028 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0363 -0.8538 -0.3458 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0398 -0.9125 -1.7396 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2104 -0.6533 -2.4833 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.3512 -0.2992 -1.7928 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.3788 -0.2818 -0.3976 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2262 -0.5620 0.3528 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1965 -0.3959 1.7539 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.0889 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 1.1153 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 1.2467 0.3700 H 0 0 0 0 0 15 0 0 0 0 0 0 4.6228 -3.0065 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 -2.8190 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8262 -0.6305 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 1.4146 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 1.5944 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 2.3777 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 2.2602 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 1.0798 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -1.0733 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 -0.6972 -3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2782 -0.0604 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2848 -0.0496 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1564 -0.4066 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 -1.1167 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.675707 -1.156566 -2.317626 0 VAL=1 M V30 2 C -0.315458 -0.634635 -1.364072 0 VAL=2 M V30 3 C 0.232869 0.043959 -0.226424 0 VAL=3 M V30 4 C 1.553463 -0.109846 -0.034154 0 VAL=3 M V30 5 N 2.271094 0.538755 1.009675 0 M V30 6 S 2.558329 -0.980391 -1.196831 0 M V30 7 C 4.209122 -0.868653 -0.571583 0 VAL=3 M V30 8 C 5.008498 -2.017715 -0.475417 0 VAL=3 M V30 9 C 6.278449 -1.916256 0.045625 0 VAL=3 M V30 10 C 6.800846 -0.682546 0.443831 0 VAL=3 M V30 11 C 6.041942 0.449666 0.299730 0 VAL=3 M V30 12 C 4.774375 0.374994 -0.222693 0 VAL=3 M V30 13 N 3.973449 1.543321 -0.385277 0 M V30 14 C -0.611202 0.884599 0.596207 0 VAL=3 M V30 15 C -0.048873 2.002684 1.243151 0 VAL=2 M V30 16 N 0.442115 2.897116 1.811294 0 VAL=1 M V30 17 C -1.927462 0.543180 0.831622 0 VAL=3 M V30 18 N -2.811876 1.364578 1.431289 0 M V30 19 S -2.450871 -1.108804 0.502836 0 M V30 20 C -4.036334 -0.853826 -0.345813 0 VAL=3 M V30 21 C -4.039759 -0.912535 -1.739638 0 VAL=3 M V30 22 C -5.210444 -0.653296 -2.483330 0 VAL=3 M V30 23 C -6.351187 -0.299188 -1.792779 0 VAL=3 M V30 24 C -6.378766 -0.281753 -0.397572 0 VAL=3 M V30 25 C -5.226154 -0.562042 0.352807 0 VAL=3 M V30 26 N -5.196541 -0.395933 1.753934 0 M V30 27 H 2.855379 -0.088908 1.525704 0 M V30 28 H 1.696016 1.115323 1.654477 0 M V30 29 H 3.008523 1.246651 0.369964 0 VAL=-1 M V30 30 H 4.622765 -3.006481 -0.713534 0 M V30 31 H 6.906676 -2.819050 0.099812 0 M V30 32 H 7.826179 -0.630511 0.823206 0 M V30 33 H 6.422224 1.414611 0.530296 0 M V30 34 H 3.559384 1.594413 -1.312239 0 M V30 35 H 4.481665 2.377703 -0.120273 0 M V30 36 H -2.479941 2.260225 1.701551 0 M V30 37 H -3.770890 1.079804 1.613435 0 M V30 38 H -3.076983 -1.073336 -2.268241 0 M V30 39 H -5.167562 -0.697244 -3.556155 0 M V30 40 H -7.278249 -0.060382 -2.273352 0 M V30 41 H -7.284756 -0.049607 0.132103 0 M V30 42 H -6.156436 -0.406629 2.114861 0 M V30 43 H -4.673780 -1.116680 2.254005 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 30 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 10 32 M V30 18 1 11 12 M V30 19 1 11 33 M V30 20 1 12 13 M V30 21 1 13 34 M V30 22 1 13 35 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 36 M V30 29 1 18 37 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 38 M V30 35 1 22 23 M V30 36 1 22 39 M V30 37 1 23 24 M V30 38 1 23 40 M V30 39 1 24 25 M V30 40 1 24 41 M V30 41 1 25 26 M V30 42 1 26 42 M V30 43 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0431fb71b87e6a7ec29efee4f1576c70cfefe5dd0bfe60cbcf275cf96c6ed0fc

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -0.363 -1.445 -2.324 C -0.263 -0.960 -1.243 C 0.245 -0.145 -0.144 C 1.609 -0.157 -0.052 N 2.299 0.892 0.811 S 2.656 -1.051 -1.139 C 4.286 -0.867 -0.431 C 5.050 -1.987 0.022 C 6.294 -1.797 0.582 C 6.870 -0.458 0.455 C 6.204 0.665 -0.084 C 4.873 0.456 -0.503 N 4.047 1.578 -0.966 C -0.699 0.662 0.671 C -0.154 1.808 1.238 N 0.314 2.763 1.724 C -2.006 0.230 0.989 N -2.889 1.001 1.721 S -2.590 -1.325 0.339 C -4.107 -0.755 -0.391 C -4.169 -0.507 -1.807 C -5.298 -0.057 -2.460 C -6.421 0.221 -1.716 C -6.443 -0.061 -0.298 C -5.287 -0.523 0.356 N -5.169 -0.618 1.752 H 2.997 0.431 1.471 H 1.666 1.522 1.290 H 3.046 1.365 0.080 H 4.505 -2.969 -0.021 H 6.847 -2.640 1.116 H 7.902 -0.298 0.701 H 6.646 1.726 -0.276 H 3.535 1.446 -1.872 H 4.474 2.491 -0.951 H -2.570 1.947 2.009 H -3.830 0.614 1.973 H -3.228 -0.651 -2.313 H -5.216 0.155 -3.572 H -7.253 0.740 -2.242 H -7.347 0.133 0.230 H -6.091 -0.798 2.204 H -4.549 -1.376 2.062[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.3635 -1.4452 -2.3244 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.2631 -0.9597 -1.2435 C 0 0 0 0 0 2 0 0 0 0 0 0 0.2449 -0.1451 -0.1441 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6092 -0.1565 -0.0523 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2987 0.8922 0.8105 N 0 0 0 0 0 4 0 0 0 0 0 0 2.6564 -1.0513 -1.1393 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 -0.8669 -0.4313 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0504 -1.9871 0.0219 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2942 -1.7967 0.5825 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8699 -0.4576 0.4545 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2037 0.6652 -0.0843 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8727 0.4561 -0.5029 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0465 1.5779 -0.9664 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 0.6624 0.6714 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1538 1.8079 1.2383 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3142 2.7627 1.7236 N 0 0 0 0 0 1 0 0 0 0 0 0 -2.0058 0.2302 0.9885 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8890 1.0014 1.7214 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 -1.3246 0.3394 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1070 -0.7546 -0.3912 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1688 -0.5070 -1.8066 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2979 -0.0568 -2.4598 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.4206 0.2205 -1.7156 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.4429 -0.0611 -0.2977 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2870 -0.5232 0.3563 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1694 -0.6182 1.7522 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 0.4305 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 1.5221 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 1.3646 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -2.9692 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8469 -2.6405 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9022 -0.2984 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 1.7261 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 1.4463 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 2.4909 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 1.9473 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 0.6142 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2282 -0.6511 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2161 0.1548 -3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2535 0.7402 -2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3472 0.1333 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0905 -0.7975 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -1.3763 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.363475 -1.445200 -2.324381 0 VAL=1 M V30 2 C -0.263126 -0.959735 -1.243499 0 VAL=2 M V30 3 C 0.244861 -0.145080 -0.144127 0 VAL=3 M V30 4 C 1.609203 -0.156506 -0.052330 0 VAL=3 M V30 5 N 2.298683 0.892181 0.810520 0 VAL=4 M V30 6 S 2.656410 -1.051325 -1.139349 0 M V30 7 C 4.286311 -0.866920 -0.431319 0 VAL=3 M V30 8 C 5.050425 -1.987112 0.021921 0 VAL=3 M V30 9 C 6.294173 -1.796723 0.582491 0 VAL=3 M V30 10 C 6.869947 -0.457635 0.454512 0 VAL=3 M V30 11 C 6.203747 0.665225 -0.084336 0 VAL=3 M V30 12 C 4.872701 0.456075 -0.502898 0 VAL=3 M V30 13 N 4.046533 1.577852 -0.966425 0 M V30 14 C -0.698846 0.662360 0.671363 0 VAL=3 M V30 15 C -0.153826 1.807853 1.238281 0 VAL=2 M V30 16 N 0.314221 2.762699 1.723584 0 VAL=1 M V30 17 C -2.005754 0.230167 0.988549 0 VAL=3 M V30 18 N -2.889021 1.001394 1.721405 0 M V30 19 S -2.589935 -1.324621 0.339362 0 M V30 20 C -4.106990 -0.754639 -0.391170 0 VAL=3 M V30 21 C -4.168828 -0.507042 -1.806642 0 VAL=3 M V30 22 C -5.297892 -0.056793 -2.459831 0 VAL=3 M V30 23 C -6.420554 0.220509 -1.715561 0 VAL=3 M V30 24 C -6.442949 -0.061123 -0.297728 0 VAL=3 M V30 25 C -5.287002 -0.523201 0.356334 0 VAL=3 M V30 26 N -5.169447 -0.618231 1.752190 0 M V30 27 H 2.997432 0.430544 1.471063 0 M V30 28 H 1.666209 1.522089 1.289787 0 M V30 29 H 3.046461 1.364624 0.080456 0 M V30 30 H 4.505473 -2.969245 -0.021355 0 M V30 31 H 6.846943 -2.640453 1.116384 0 M V30 32 H 7.902179 -0.298406 0.700514 0 M V30 33 H 6.646353 1.726117 -0.276076 0 M V30 34 H 3.534676 1.446314 -1.871911 0 M V30 35 H 4.474065 2.490911 -0.951195 0 M V30 36 H -2.570145 1.947262 2.008523 0 M V30 37 H -3.830499 0.614159 1.972797 0 M V30 38 H -3.228197 -0.651140 -2.312986 0 M V30 39 H -5.216054 0.154830 -3.571924 0 M V30 40 H -7.253500 0.740232 -2.241777 0 M V30 41 H -7.347183 0.133259 0.229843 0 M V30 42 H -6.090541 -0.797536 2.203980 0 M V30 43 H -4.549024 -1.376277 2.061875 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 5 29 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 12 M V30 13 1 8 9 M V30 14 1 8 30 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 10 32 M V30 19 1 11 12 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 13 34 M V30 23 1 13 35 M V30 24 1 14 15 M V30 25 1 14 17 M V30 26 1 15 16 M V30 27 1 17 18 M V30 28 1 17 19 M V30 29 1 18 36 M V30 30 1 18 37 M V30 31 1 19 20 M V30 32 1 20 21 M V30 33 1 20 25 M V30 34 1 21 22 M V30 35 1 21 38 M V30 36 1 22 23 M V30 37 1 22 39 M V30 38 1 23 24 M V30 39 1 23 40 M V30 40 1 24 25 M V30 41 1 24 41 M V30 42 1 25 26 M V30 43 1 26 42 M V30 44 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

66ca117f8a7afbb2b1767e88291d09aa5fc3bfc96887d6b12a6f4892cc4ae077

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -0.841 -1.640 0.075 C -0.935 -0.557 0.454 C -0.993 0.746 1.037 C -2.218 1.268 1.315 N -2.365 2.561 2.017 S -3.816 0.660 0.953 C -3.573 -0.193 -0.592 C -3.032 0.478 -1.684 C -2.871 -0.177 -2.893 C -3.265 -1.508 -3.012 C -3.812 -2.177 -1.935 C -3.979 -1.530 -0.703 N -4.467 -2.217 0.376 C 0.298 1.322 1.417 C 0.286 2.142 2.553 N 0.073 2.840 3.454 C 1.493 1.036 0.759 N 2.665 1.381 1.304 S 1.474 0.350 -0.832 C 3.127 -0.292 -0.990 C 4.152 0.509 -1.485 C 5.425 -0.015 -1.650 C 5.668 -1.345 -1.318 C 4.655 -2.147 -0.830 C 3.360 -1.637 -0.664 N 2.369 -2.423 -0.135 H -3.264 2.570 2.492 H -1.598 2.703 2.705 H -2.341 3.328 1.350 H -2.730 1.514 -1.578 H -2.446 0.348 -3.740 H -3.141 -2.024 -3.957 H -4.112 -3.215 -2.025 H -4.982 -3.059 0.182 H -4.801 -1.672 1.153 H 3.524 1.174 0.821 H 2.712 1.740 2.243 H 3.941 1.538 -1.753 H 6.221 0.609 -2.037 H 6.663 -1.757 -1.446 H 4.848 -3.182 -0.573 H 2.518 -3.417 -0.183 H 1.417 -2.129 -0.298[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.8408 -1.6398 0.0753 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.9345 -0.5567 0.4538 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.9935 0.7460 1.0365 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2178 1.2676 1.3148 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3649 2.5613 2.0173 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.8163 0.6603 0.9529 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -0.1925 -0.5916 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0315 0.4777 -1.6843 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8715 -0.1771 -2.8934 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2651 -1.5082 -3.0122 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8117 -2.1774 -1.9353 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9794 -1.5297 -0.7034 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4672 -2.2175 0.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 1.3220 1.4166 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2864 2.1418 2.5527 C 0 0 0 0 0 2 0 0 0 0 0 0 0.0726 2.8396 3.4540 N 0 0 0 0 0 1 0 0 0 0 0 0 1.4934 1.0359 0.7586 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6650 1.3812 1.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 0.3505 -0.8315 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -0.2921 -0.9902 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1521 0.5088 -1.4853 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4247 -0.0145 -1.6501 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6685 -1.3448 -1.3179 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6553 -2.1473 -0.8300 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3602 -1.6374 -0.6643 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3694 -2.4227 -0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 2.5700 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 2.7026 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 3.3280 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 1.5142 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 0.3476 -3.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 -2.0237 -3.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 -3.2150 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 -3.0594 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 -1.6725 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 1.1739 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 1.7401 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 1.5376 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2206 0.6090 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -1.7573 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8483 -3.1825 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -3.4173 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -2.1293 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.840782 -1.639769 0.075279 0 VAL=1 M V30 2 C -0.934522 -0.556736 0.453823 0 VAL=2 M V30 3 C -0.993466 0.746027 1.036505 0 VAL=3 M V30 4 C -2.217835 1.267636 1.314770 0 VAL=3 M V30 5 N -2.364931 2.561324 2.017331 0 VAL=4 M V30 6 S -3.816311 0.660261 0.952923 0 M V30 7 C -3.573357 -0.192527 -0.591587 0 VAL=3 M V30 8 C -3.031504 0.477689 -1.684278 0 VAL=3 M V30 9 C -2.871457 -0.177149 -2.893439 0 VAL=3 M V30 10 C -3.265074 -1.508219 -3.012159 0 VAL=3 M V30 11 C -3.811668 -2.177446 -1.935333 0 VAL=3 M V30 12 C -3.979436 -1.529708 -0.703435 0 VAL=3 M V30 13 N -4.467171 -2.217453 0.375563 0 M V30 14 C 0.298281 1.321988 1.416629 0 VAL=3 M V30 15 C 0.286357 2.141845 2.552656 0 VAL=2 M V30 16 N 0.072599 2.839562 3.454049 0 VAL=1 M V30 17 C 1.493400 1.035851 0.758617 0 VAL=3 M V30 18 N 2.664977 1.381166 1.304169 0 M V30 19 S 1.473793 0.350473 -0.831503 0 M V30 20 C 3.126782 -0.292115 -0.990245 0 VAL=3 M V30 21 C 4.152116 0.508796 -1.485268 0 VAL=3 M V30 22 C 5.424692 -0.014507 -1.650126 0 VAL=3 M V30 23 C 5.668499 -1.344751 -1.317909 0 VAL=3 M V30 24 C 4.655266 -2.147283 -0.829975 0 VAL=3 M V30 25 C 3.360250 -1.637390 -0.664272 0 VAL=3 M V30 26 N 2.369364 -2.422737 -0.134913 0 M V30 27 H -3.263847 2.569964 2.491771 0 M V30 28 H -1.598315 2.702575 2.704763 0 M V30 29 H -2.340701 3.328006 1.349850 0 M V30 30 H -2.729835 1.514188 -1.578261 0 M V30 31 H -2.445992 0.347563 -3.739717 0 M V30 32 H -3.141106 -2.023692 -3.957299 0 M V30 33 H -4.111819 -3.214972 -2.025410 0 M V30 34 H -4.982383 -3.059422 0.182096 0 M V30 35 H -4.800743 -1.672482 1.153265 0 M V30 36 H 3.524033 1.173894 0.821216 0 M V30 37 H 2.711534 1.740148 2.242557 0 M V30 38 H 3.940561 1.537586 -1.753032 0 M V30 39 H 6.220605 0.609017 -2.037482 0 M V30 40 H 6.662522 -1.757277 -1.445971 0 M V30 41 H 4.848348 -3.182468 -0.573003 0 M V30 42 H 2.517652 -3.417343 -0.183469 0 M V30 43 H 1.416612 -2.129348 -0.297507 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 5 29 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 12 M V30 13 1 8 9 M V30 14 1 8 30 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 10 32 M V30 19 1 11 12 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 13 34 M V30 23 1 13 35 M V30 24 1 14 15 M V30 25 1 14 17 M V30 26 1 15 16 M V30 27 1 17 18 M V30 28 1 17 19 M V30 29 1 18 36 M V30 30 1 18 37 M V30 31 1 19 20 M V30 32 1 20 21 M V30 33 1 20 25 M V30 34 1 21 22 M V30 35 1 21 38 M V30 36 1 22 23 M V30 37 1 22 39 M V30 38 1 23 24 M V30 39 1 23 40 M V30 40 1 24 25 M V30 41 1 24 41 M V30 42 1 25 26 M V30 43 1 26 42 M V30 44 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

53c4d11d9a7abd3bb1d76d460ef1136f4ce99d0c50439c23fd5a4dbc98ee7cff

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -0.892 -1.539 0.401 C -0.803 -0.399 0.563 C -0.805 0.886 1.166 C -2.133 1.381 1.384 N -2.475 2.389 2.389 S -3.542 0.963 0.468 C -3.283 -0.278 -0.786 C -2.834 0.132 -2.110 C -2.980 -0.758 -3.152 C -3.612 -1.959 -3.075 C -3.951 -2.394 -1.759 C -3.810 -1.573 -0.672 N -4.302 -1.970 0.563 C 0.497 1.422 1.607 C 0.339 2.159 2.842 N 0.285 2.804 3.855 C 1.569 1.036 0.806 N 2.855 1.045 1.264 S 1.357 0.391 -0.756 C 2.906 -0.280 -1.193 C 3.919 0.637 -1.371 C 5.274 0.185 -1.336 C 5.469 -1.123 -0.943 C 4.500 -2.057 -0.839 C 3.181 -1.647 -1.003 N 2.035 -2.415 -0.841 H -3.138 1.826 3.025 H -1.702 2.843 2.853 H -3.127 3.118 2.018 H -2.409 1.095 -2.330 H -2.859 -0.377 -4.156 H -3.780 -2.597 -3.870 H -4.535 -3.320 -1.708 H -4.874 -2.764 0.656 H -4.255 -1.335 1.382 H 3.618 0.597 0.777 H 3.300 1.414 2.087 H 3.847 1.673 -1.650 H 6.076 0.945 -1.420 H 6.486 -1.327 -0.661 H 4.726 -3.084 -0.595 H 2.032 -3.384 -0.877 H 1.086 -1.999 -0.875[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.8916 -1.5389 0.4007 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.8031 -0.3991 0.5634 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.8055 0.8861 1.1656 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1331 1.3805 1.3844 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4751 2.3886 2.3894 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.5415 0.9625 0.4681 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 -0.2775 -0.7859 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8345 0.1318 -2.1104 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9799 -0.7578 -3.1523 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6123 -1.9587 -3.0750 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9509 -2.3937 -1.7588 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8103 -1.5727 -0.6716 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3021 -1.9695 0.5632 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 1.4220 1.6067 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3395 2.1592 2.8419 C 0 0 0 0 0 2 0 0 0 0 0 0 0.2849 2.8043 3.8552 N 0 0 0 0 0 1 0 0 0 0 0 0 1.5686 1.0361 0.8059 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8554 1.0454 1.2639 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 0.3910 -0.7561 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 -0.2799 -1.1933 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9191 0.6371 -1.3714 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2744 0.1848 -1.3355 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4691 -1.1229 -0.9427 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4999 -2.0570 -0.8390 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1812 -1.6472 -1.0031 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0350 -2.4150 -0.8409 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 1.8262 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 2.8431 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 3.1180 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 1.0951 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 -0.3766 -4.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 -2.5965 -3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 -3.3197 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8736 -2.7639 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2553 -1.3350 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 0.5971 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 1.4138 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 1.6725 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0761 0.9450 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4856 -1.3265 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7264 -3.0837 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -3.3843 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -1.9992 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.891604 -1.538893 0.400739 0 VAL=1 M V30 2 C -0.803110 -0.399092 0.563388 0 VAL=2 M V30 3 C -0.805457 0.886109 1.165630 0 VAL=3 M V30 4 C -2.133122 1.380503 1.384369 0 VAL=3 M V30 5 N -2.475091 2.388640 2.389404 0 VAL=4 M V30 6 S -3.541531 0.962506 0.468115 0 M V30 7 C -3.282750 -0.277522 -0.785911 0 VAL=3 M V30 8 C -2.834480 0.131770 -2.110395 0 VAL=3 M V30 9 C -2.979924 -0.757816 -3.152271 0 VAL=3 M V30 10 C -3.612292 -1.958713 -3.074964 0 VAL=3 M V30 11 C -3.950871 -2.393722 -1.758786 0 VAL=3 M V30 12 C -3.810257 -1.572676 -0.671621 0 VAL=3 M V30 13 N -4.302132 -1.969512 0.563167 0 M V30 14 C 0.496971 1.421965 1.606700 0 VAL=3 M V30 15 C 0.339495 2.159210 2.841922 0 VAL=2 M V30 16 N 0.284941 2.804256 3.855194 0 VAL=1 M V30 17 C 1.568641 1.036068 0.805877 0 VAL=3 M V30 18 N 2.855352 1.045447 1.263864 0 M V30 19 S 1.357423 0.391038 -0.756115 0 M V30 20 C 2.905768 -0.279856 -1.193287 0 VAL=3 M V30 21 C 3.919121 0.637143 -1.371410 0 VAL=3 M V30 22 C 5.274412 0.184784 -1.335506 0 VAL=3 M V30 23 C 5.469074 -1.122853 -0.942673 0 VAL=3 M V30 24 C 4.499942 -2.056961 -0.838984 0 VAL=3 M V30 25 C 3.181185 -1.647198 -1.003112 0 VAL=3 M V30 26 N 2.034997 -2.415031 -0.840870 0 M V30 27 H -3.138246 1.826233 3.025230 0 M V30 28 H -1.701838 2.843134 2.852553 0 M V30 29 H -3.127160 3.118018 2.017800 0 M V30 30 H -2.409175 1.095071 -2.329682 0 M V30 31 H -2.858836 -0.376613 -4.155881 0 M V30 32 H -3.779510 -2.596533 -3.869535 0 M V30 33 H -4.535456 -3.319702 -1.707709 0 M V30 34 H -4.873649 -2.763889 0.655856 0 M V30 35 H -4.255324 -1.335003 1.382407 0 M V30 36 H 3.618050 0.597126 0.777484 0 M V30 37 H 3.300205 1.413773 2.086511 0 M V30 38 H 3.846893 1.672547 -1.649813 0 M V30 39 H 6.076103 0.944995 -1.419830 0 M V30 40 H 6.485638 -1.326511 -0.661233 0 M V30 41 H 4.726362 -3.083680 -0.595173 0 M V30 42 H 2.031961 -3.384270 -0.877117 0 M V30 43 H 1.086171 -1.999172 -0.875356 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 5 29 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 12 M V30 13 1 8 9 M V30 14 1 8 30 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 10 32 M V30 19 1 11 12 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 13 34 M V30 23 1 13 35 M V30 24 1 14 15 M V30 25 1 14 17 M V30 26 1 15 16 M V30 27 1 17 18 M V30 28 1 17 19 M V30 29 1 18 36 M V30 30 1 18 37 M V30 31 1 19 20 M V30 32 1 20 21 M V30 33 1 20 25 M V30 34 1 21 22 M V30 35 1 21 38 M V30 36 1 22 23 M V30 37 1 22 39 M V30 38 1 23 24 M V30 39 1 23 40 M V30 40 1 24 25 M V30 41 1 24 41 M V30 42 1 25 26 M V30 43 1 26 42 M V30 44 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

e116a90f418cbe91fc3c270afb19d89fdee6603a8cfab6e67fe59090ceef082f

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -1.381 -1.626 -0.127 C -1.166 -0.532 0.176 C -1.018 0.756 0.831 C -2.281 1.079 1.251 N -2.408 2.413 2.083 S -3.968 0.818 0.907 C -3.944 -0.021 -0.604 C -3.560 0.790 -1.796 C -3.176 0.106 -2.948 C -3.373 -1.267 -3.036 C -3.954 -1.903 -1.992 C -4.142 -1.402 -0.678 N -4.522 -2.175 0.327 C 0.248 1.156 1.364 C 0.171 2.056 2.433 N 0.252 2.533 3.544 C 1.493 0.822 0.770 N 2.677 1.084 1.402 S 1.532 -0.139 -0.660 C 3.275 -0.581 -1.024 C 4.007 0.170 -1.966 C 5.343 -0.100 -2.328 C 5.975 -1.017 -1.568 C 5.337 -1.671 -0.528 C 3.971 -1.552 -0.270 N 3.382 -1.929 0.904 H -3.217 2.475 2.715 H -1.503 2.456 2.578 H -2.493 3.187 1.432 H -3.523 1.947 -1.716 H -2.992 0.711 -3.791 H -3.252 -1.898 -3.922 H -4.153 -2.964 -2.021 H -4.511 -3.192 0.111 H -4.736 -1.810 1.268 H 3.598 1.269 0.832 H 2.766 1.427 2.351 H 3.475 0.907 -2.574 H 5.944 0.468 -3.037 H 7.028 -1.211 -1.765 H 5.980 -2.301 0.089 H 3.745 -2.707 1.458 H 2.343 -1.836 0.948[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -1.3814 -1.6260 -0.1269 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.1658 -0.5322 0.1760 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.0184 0.7557 0.8310 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2811 1.0792 1.2511 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4081 2.4126 2.0832 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.9683 0.8177 0.9075 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 -0.0213 -0.6036 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5602 0.7897 -1.7962 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1762 0.1060 -2.9478 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3733 -1.2671 -3.0355 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9540 -1.9033 -1.9923 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1422 -1.4015 -0.6785 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5224 -2.1749 0.3273 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 1.1556 1.3645 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1711 2.0557 2.4333 C 0 0 0 0 0 2 0 0 0 0 0 0 0.2522 2.5331 3.5438 N 0 0 0 0 0 1 0 0 0 0 0 0 1.4932 0.8220 0.7697 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6771 1.0842 1.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -0.1388 -0.6600 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 -0.5812 -1.0237 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0069 0.1700 -1.9656 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3425 -0.1000 -2.3277 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9753 -1.0170 -1.5681 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3369 -1.6706 -0.5280 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9706 -1.5522 -0.2698 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3823 -1.9290 0.9039 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 2.4753 2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 2.4562 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 3.1869 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 1.9467 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9923 0.7107 -3.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2516 -1.8981 -3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -2.9645 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5106 -3.1919 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 -1.8105 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 1.2694 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 1.4270 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 0.9071 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 0.4678 -3.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0280 -1.2114 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 -2.3015 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 -2.7072 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 -1.8355 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.381379 -1.625976 -0.126903 0 VAL=1 M V30 2 C -1.165784 -0.532227 0.176041 0 VAL=2 M V30 3 C -1.018402 0.755668 0.830991 0 VAL=3 M V30 4 C -2.281105 1.079168 1.251142 0 VAL=3 M V30 5 N -2.408089 2.412586 2.083223 0 VAL=4 M V30 6 S -3.968279 0.817694 0.907490 0 M V30 7 C -3.944121 -0.021348 -0.603568 0 VAL=3 M V30 8 C -3.560248 0.789732 -1.796178 0 VAL=3 M V30 9 C -3.176231 0.106049 -2.947757 0 VAL=3 M V30 10 C -3.373293 -1.267130 -3.035539 0 VAL=3 M V30 11 C -3.953987 -1.903281 -1.992316 0 VAL=3 M V30 12 C -4.142154 -1.401528 -0.678500 0 VAL=3 M V30 13 N -4.522415 -2.174942 0.327323 0 M V30 14 C 0.247517 1.155623 1.364489 0 VAL=3 M V30 15 C 0.171074 2.055699 2.433337 0 VAL=2 M V30 16 N 0.252243 2.533123 3.543774 0 VAL=1 M V30 17 C 1.493227 0.822001 0.769721 0 VAL=3 M V30 18 N 2.677137 1.084225 1.402136 0 M V30 19 S 1.532008 -0.138766 -0.660018 0 M V30 20 C 3.275284 -0.581231 -1.023699 0 VAL=3 M V30 21 C 4.006922 0.170020 -1.965648 0 VAL=3 M V30 22 C 5.342548 -0.100018 -2.327686 0 VAL=3 M V30 23 C 5.975274 -1.016973 -1.568107 0 VAL=3 M V30 24 C 5.336909 -1.670625 -0.527965 0 VAL=3 M V30 25 C 3.970584 -1.552221 -0.269774 0 VAL=3 M V30 26 N 3.382287 -1.929044 0.903876 0 M V30 27 H -3.217464 2.475340 2.714806 0 M V30 28 H -1.503499 2.456243 2.578423 0 M V30 29 H -2.492899 3.186878 1.432466 0 M V30 30 H -3.523500 1.946738 -1.716473 0 M V30 31 H -2.992322 0.710739 -3.790568 0 M V30 32 H -3.251609 -1.898139 -3.921691 0 M V30 33 H -4.153033 -2.964485 -2.021465 0 M V30 34 H -4.510605 -3.191854 0.111036 0 M V30 35 H -4.736336 -1.810474 1.267938 0 M V30 36 H 3.598196 1.269406 0.832148 0 M V30 37 H 2.766291 1.427003 2.351353 0 M V30 38 H 3.475353 0.907112 -2.574216 0 M V30 39 H 5.944141 0.467832 -3.037413 0 M V30 40 H 7.027975 -1.211399 -1.764859 0 M V30 41 H 5.980463 -2.301468 0.088808 0 M V30 42 H 3.744978 -2.707158 1.457648 0 M V30 43 H 2.342809 -1.835505 0.947544 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 5 29 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 12 M V30 13 1 8 9 M V30 14 1 8 30 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 10 32 M V30 19 1 11 12 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 13 34 M V30 23 1 13 35 M V30 24 1 14 15 M V30 25 1 14 17 M V30 26 1 15 16 M V30 27 1 17 18 M V30 28 1 17 19 M V30 29 1 18 36 M V30 30 1 18 37 M V30 31 1 19 20 M V30 32 1 20 21 M V30 33 1 20 25 M V30 34 1 21 22 M V30 35 1 21 38 M V30 36 1 22 23 M V30 37 1 22 39 M V30 38 1 23 24 M V30 39 1 23 40 M V30 40 1 24 25 M V30 41 1 24 41 M V30 42 1 25 26 M V30 43 1 26 42 M V30 44 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

c8bd076be6d18669e35d08419826d625dfe3cdb68df371216995666c1aedc900

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -1.210 -1.299 -0.565 C -1.136 -0.448 0.192 C -1.048 0.667 1.126 C -2.303 1.106 1.397 N -2.508 1.768 2.717 S -3.702 1.191 0.438 C -3.597 -0.089 -0.833 C -2.781 0.196 -1.925 C -2.425 -0.750 -2.853 C -2.697 -2.082 -2.617 C -3.486 -2.453 -1.490 C -4.040 -1.425 -0.661 N -4.844 -1.703 0.391 C 0.215 1.319 1.547 C 0.321 1.908 2.839 N 0.743 2.183 3.859 C 1.401 1.306 0.740 N 2.599 1.861 1.077 S 1.422 0.391 -0.756 C 3.057 -0.229 -0.888 C 4.008 0.547 -1.570 C 5.116 -0.102 -2.052 C 5.419 -1.380 -1.641 C 4.583 -2.053 -0.751 C 3.384 -1.549 -0.449 N 2.348 -2.224 0.118 H -3.364 1.459 3.048 H -1.867 1.497 3.443 H -2.563 2.761 2.557 H -2.294 1.192 -2.009 H -1.818 -0.459 -3.661 H -2.202 -2.861 -3.227 H -3.801 -3.398 -1.107 H -5.239 -2.671 0.343 H -5.505 -0.937 0.575 H 3.325 1.608 0.454 H 2.798 2.472 1.960 H 3.934 1.623 -1.896 H 5.779 0.415 -2.783 H 6.383 -1.818 -1.874 H 4.627 -3.031 -0.371 H 2.619 -3.111 0.469 H 1.456 -1.892 0.357[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -1.2103 -1.2992 -0.5655 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.1356 -0.4477 0.1924 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.0477 0.6669 1.1263 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3033 1.1057 1.3972 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5083 1.7678 2.7166 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7019 1.1912 0.4383 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5975 -0.0892 -0.8334 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7807 0.1961 -1.9248 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4245 -0.7497 -2.8526 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6972 -2.0825 -2.6171 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4863 -2.4534 -1.4899 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0400 -1.4251 -0.6607 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8440 -1.7030 0.3908 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 1.3190 1.5471 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3212 1.9081 2.8391 C 0 0 0 0 0 2 0 0 0 0 0 0 0.7426 2.1826 3.8590 N 0 0 0 0 0 1 0 0 0 0 0 0 1.4007 1.3061 0.7404 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5993 1.8605 1.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 0.3907 -0.7560 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -0.2291 -0.8876 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0083 0.5469 -1.5704 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1165 -0.1023 -2.0523 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4192 -1.3803 -1.6407 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5834 -2.0533 -0.7506 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3836 -1.5493 -0.4489 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3477 -2.2242 0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 1.4587 3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 1.4975 3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 2.7611 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 1.1923 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -0.4594 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -2.8609 -3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -3.3976 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2392 -2.6712 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5054 -0.9366 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 1.6084 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 2.4715 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 1.6225 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 0.4154 -2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 -1.8185 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 -3.0314 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -3.1115 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 -1.8921 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.210336 -1.299169 -0.565459 0 VAL=1 M V30 2 C -1.135647 -0.447652 0.192418 0 VAL=2 M V30 3 C -1.047681 0.666907 1.126279 0 VAL=3 M V30 4 C -2.303300 1.105715 1.397241 0 VAL=3 M V30 5 N -2.508271 1.767819 2.716582 0 VAL=4 M V30 6 S -3.701903 1.191181 0.438275 0 M V30 7 C -3.597466 -0.089210 -0.833378 0 VAL=3 M V30 8 C -2.780703 0.196143 -1.924751 0 VAL=3 M V30 9 C -2.424538 -0.749668 -2.852601 0 VAL=3 M V30 10 C -2.697191 -2.082452 -2.617103 0 VAL=3 M V30 11 C -3.486327 -2.453355 -1.489891 0 VAL=3 M V30 12 C -4.040038 -1.425109 -0.660748 0 VAL=3 M V30 13 N -4.844041 -1.702979 0.390784 0 M V30 14 C 0.214554 1.319010 1.547135 0 VAL=3 M V30 15 C 0.321230 1.908100 2.839087 0 VAL=2 M V30 16 N 0.742580 2.182649 3.858993 0 VAL=1 M V30 17 C 1.400684 1.306050 0.740400 0 VAL=3 M V30 18 N 2.599348 1.860524 1.077318 0 M V30 19 S 1.422092 0.390654 -0.756019 0 M V30 20 C 3.056899 -0.229074 -0.887560 0 VAL=3 M V30 21 C 4.008311 0.546879 -1.570422 0 VAL=3 M V30 22 C 5.116460 -0.102269 -2.052277 0 VAL=3 M V30 23 C 5.419180 -1.380272 -1.640652 0 VAL=3 M V30 24 C 4.583407 -2.053254 -0.750641 0 VAL=3 M V30 25 C 3.383572 -1.549285 -0.448869 0 VAL=3 M V30 26 N 2.347743 -2.224249 0.117704 0 M V30 27 H -3.364428 1.458734 3.048477 0 M V30 28 H -1.867486 1.497479 3.443169 0 M V30 29 H -2.563050 2.761062 2.556874 0 M V30 30 H -2.293707 1.192343 -2.009011 0 M V30 31 H -1.817540 -0.459381 -3.661394 0 M V30 32 H -2.201955 -2.860941 -3.226530 0 M V30 33 H -3.801499 -3.397581 -1.106579 0 M V30 34 H -5.239200 -2.671188 0.342983 0 M V30 35 H -5.505388 -0.936573 0.575304 0 M V30 36 H 3.325292 1.608438 0.454400 0 M V30 37 H 2.797715 2.471538 1.959982 0 M V30 38 H 3.933904 1.622536 -1.896493 0 M V30 39 H 5.779183 0.415375 -2.782914 0 M V30 40 H 6.382595 -1.818496 -1.873713 0 M V30 41 H 4.627415 -3.031386 -0.370542 0 M V30 42 H 2.619251 -3.111476 0.468568 0 M V30 43 H 1.455931 -1.892050 0.356944 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 5 29 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 12 M V30 13 1 8 9 M V30 14 1 8 30 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 10 32 M V30 19 1 11 12 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 13 34 M V30 23 1 13 35 M V30 24 1 14 15 M V30 25 1 14 17 M V30 26 1 15 16 M V30 27 1 17 18 M V30 28 1 17 19 M V30 29 1 18 36 M V30 30 1 18 37 M V30 31 1 19 20 M V30 32 1 20 21 M V30 33 1 20 25 M V30 34 1 21 22 M V30 35 1 21 38 M V30 36 1 22 23 M V30 37 1 22 39 M V30 38 1 23 24 M V30 39 1 23 40 M V30 40 1 24 25 M V30 41 1 24 41 M V30 42 1 25 26 M V30 43 1 26 42 M V30 44 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

c8ae83b935ed3327eb54a12885d37b6658b0a8bd37562291cacc6b741d15302d

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -0.845 -1.598 -0.228 C -0.966 -0.568 0.269 C -1.028 0.715 0.895 C -2.221 1.189 1.344 N -2.302 2.503 2.059 S -3.827 0.537 1.108 C -3.678 -0.205 -0.512 C -3.206 0.554 -1.603 C -3.038 -0.038 -2.860 C -3.389 -1.359 -3.021 C -3.911 -2.122 -1.967 C -4.033 -1.558 -0.678 N -4.465 -2.296 0.416 C 0.270 1.318 1.263 C 0.258 2.096 2.427 N 0.236 2.751 3.406 C 1.471 1.052 0.587 N 2.608 1.367 1.204 S 1.560 0.459 -1.016 C 3.198 -0.292 -1.022 C 4.259 0.451 -1.560 C 5.540 -0.097 -1.576 C 5.747 -1.366 -1.036 C 4.715 -2.129 -0.495 C 3.423 -1.601 -0.481 N 2.360 -2.290 0.049 H -3.183 2.504 2.521 H -1.485 2.638 2.710 H -2.255 3.261 1.384 H -2.960 1.600 -1.493 H -2.604 0.561 -3.681 H -3.333 -1.837 -3.986 H -4.215 -3.147 -2.173 H -5.061 -3.107 0.227 H -4.734 -1.818 1.275 H 3.482 1.121 0.776 H 2.638 1.645 2.158 H 4.026 1.412 -2.017 H 6.378 0.493 -1.970 H 6.730 -1.864 -1.055 H 4.928 -3.129 -0.051 H 2.527 -3.296 0.048 H 1.428 -2.013 -0.198[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.8454 -1.5979 -0.2275 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.9664 -0.5681 0.2694 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.0278 0.7148 0.8945 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2210 1.1889 1.3443 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3015 2.5028 2.0588 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.8268 0.5374 1.1085 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -0.2045 -0.5116 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2060 0.5544 -1.6029 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0383 -0.0379 -2.8605 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3890 -1.3590 -3.0208 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9107 -2.1219 -1.9671 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0332 -1.5585 -0.6779 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4653 -2.2956 0.4158 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 1.3181 1.2633 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2585 2.0959 2.4271 C 0 0 0 0 0 2 0 0 0 0 0 0 0.2357 2.7507 3.4059 N 0 0 0 0 0 1 0 0 0 0 0 0 1.4714 1.0524 0.5868 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6080 1.3668 1.2036 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 0.4589 -1.0155 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 -0.2924 -1.0223 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2591 0.4508 -1.5596 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5402 -0.0968 -1.5764 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7472 -1.3661 -1.0361 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7152 -2.1293 -0.4954 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4232 -1.6006 -0.4810 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3602 -2.2899 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 2.5036 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 2.6383 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2547 3.2609 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 1.6001 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 0.5613 -3.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 -1.8369 -3.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2146 -3.1469 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0611 -3.1073 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7336 -1.8184 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 1.1206 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 1.6448 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 1.4121 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3780 0.4930 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7297 -1.8642 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 -3.1293 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -3.2957 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -2.0135 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.845385 -1.597896 -0.227507 0 VAL=1 M V30 2 C -0.966415 -0.568124 0.269402 0 VAL=2 M V30 3 C -1.027781 0.714766 0.894539 0 VAL=3 M V30 4 C -2.220979 1.188906 1.344282 0 VAL=3 M V30 5 N -2.301538 2.502804 2.058753 0 VAL=4 M V30 6 S -3.826827 0.537370 1.108469 0 M V30 7 C -3.677945 -0.204503 -0.511621 0 VAL=3 M V30 8 C -3.205994 0.554396 -1.602887 0 VAL=3 M V30 9 C -3.038343 -0.037930 -2.860462 0 VAL=3 M V30 10 C -3.389030 -1.358980 -3.020843 0 VAL=3 M V30 11 C -3.910748 -2.121862 -1.967101 0 VAL=3 M V30 12 C -4.033215 -1.558472 -0.677863 0 VAL=3 M V30 13 N -4.465309 -2.295598 0.415798 0 M V30 14 C 0.270100 1.318096 1.263306 0 VAL=3 M V30 15 C 0.258498 2.095939 2.427051 0 VAL=2 M V30 16 N 0.235674 2.750731 3.405881 0 VAL=1 M V30 17 C 1.471422 1.052363 0.586824 0 VAL=3 M V30 18 N 2.608043 1.366806 1.203638 0 M V30 19 S 1.559524 0.458913 -1.015524 0 M V30 20 C 3.198353 -0.292418 -1.022276 0 VAL=3 M V30 21 C 4.259114 0.450844 -1.559645 0 VAL=3 M V30 22 C 5.540206 -0.096791 -1.576447 0 VAL=3 M V30 23 C 5.747189 -1.366093 -1.036075 0 VAL=3 M V30 24 C 4.715164 -2.129318 -0.495380 0 VAL=3 M V30 25 C 3.423169 -1.600592 -0.481009 0 VAL=3 M V30 26 N 2.360188 -2.289922 0.048883 0 M V30 27 H -3.183274 2.503631 2.520583 0 M V30 28 H -1.485115 2.638276 2.710097 0 M V30 29 H -2.254671 3.260875 1.384416 0 M V30 30 H -2.959986 1.600149 -1.493141 0 M V30 31 H -2.604475 0.561344 -3.680818 0 M V30 32 H -3.332879 -1.836940 -3.986240 0 M V30 33 H -4.214572 -3.146853 -2.172536 0 M V30 34 H -5.061101 -3.107305 0.226660 0 M V30 35 H -4.733594 -1.818382 1.275093 0 M V30 36 H 3.482349 1.120555 0.775984 0 M V30 37 H 2.638049 1.644847 2.158073 0 M V30 38 H 4.025917 1.412055 -2.016507 0 M V30 39 H 6.378050 0.492976 -1.970033 0 M V30 40 H 6.729748 -1.864240 -1.054757 0 M V30 41 H 4.928003 -3.129298 -0.050681 0 M V30 42 H 2.527176 -3.295745 0.048498 0 M V30 43 H 1.427639 -2.013493 -0.198434 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 5 29 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 12 M V30 13 1 8 9 M V30 14 1 8 30 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 10 32 M V30 19 1 11 12 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 13 34 M V30 23 1 13 35 M V30 24 1 14 15 M V30 25 1 14 17 M V30 26 1 15 16 M V30 27 1 17 18 M V30 28 1 17 19 M V30 29 1 18 36 M V30 30 1 18 37 M V30 31 1 19 20 M V30 32 1 20 21 M V30 33 1 20 25 M V30 34 1 21 22 M V30 35 1 21 38 M V30 36 1 22 23 M V30 37 1 22 39 M V30 38 1 23 24 M V30 39 1 23 40 M V30 40 1 24 25 M V30 41 1 24 41 M V30 42 1 25 26 M V30 43 1 26 42 M V30 44 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

81263535febea1b9e8e15e19efd3ef22833c2f4aaa8f56c20c0252dc17f588e1

[H].[H].[H].[H]C1C([H])C([H])C(N([H])[H])C(SC(N)C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -1.043 -1.701 0.658 C -0.981 -0.500 0.769 C -1.005 0.872 1.145 C -2.259 1.280 1.397 N -2.524 2.654 1.940 S -3.796 0.475 1.088 C -3.577 -0.253 -0.587 C -3.124 0.625 -1.589 C -3.069 0.255 -2.996 C -3.342 -1.078 -3.244 C -3.853 -1.947 -2.241 C -3.990 -1.570 -0.834 N -4.475 -2.504 0.038 C 0.261 1.490 1.386 C 0.283 2.618 2.289 N -0.057 3.457 3.076 C 1.460 0.945 0.915 N 2.696 1.385 1.325 S 1.481 -0.083 -0.533 C 3.141 -0.515 -0.765 C 4.014 0.426 -1.456 C 5.356 0.156 -1.844 C 5.793 -1.205 -1.716 C 5.001 -2.138 -1.111 C 3.633 -1.890 -0.626 N 2.801 -2.799 -0.034 H -3.117 2.462 2.956 H -1.371 3.159 2.197 H -3.058 3.428 1.213 H -2.934 1.679 -1.147 H -2.718 0.963 -3.782 H -3.041 -1.555 -4.192 H -4.035 -2.982 -2.452 H -4.800 -3.413 -0.339 H -5.015 -2.131 0.901 H 3.497 0.717 0.908 H 2.820 1.478 2.340 H 3.626 1.486 -1.488 H 5.982 0.963 -2.146 H 6.793 -1.607 -2.118 H 5.309 -3.180 -1.009 H 2.849 -3.812 -0.426 H 1.835 -2.424 -0.093[\XYZ]

[V2000] ChemNLP 3D 43 41 0 0 0 0 0 0 0 0999 V2000 -1.0431 -1.7012 0.6579 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.9812 -0.5000 0.7690 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.0053 0.8717 1.1447 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2594 1.2801 1.3967 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5236 2.6536 1.9402 N 0 0 0 0 0 1 0 0 0 0 0 0 -3.7961 0.4748 1.0884 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 -0.2526 -0.5869 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1240 0.6253 -1.5892 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0689 0.2546 -2.9958 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3416 -1.0776 -3.2442 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8531 -1.9466 -2.2415 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9902 -1.5695 -0.8338 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4752 -2.5044 0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 1.4901 1.3860 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2825 2.6179 2.2894 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.0567 3.4567 3.0760 N 0 0 0 0 0 1 0 0 0 0 0 0 1.4603 0.9448 0.9147 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6961 1.3854 1.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -0.0826 -0.5334 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 -0.5146 -0.7645 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0139 0.4256 -1.4564 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3558 0.1558 -1.8442 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7927 -1.2052 -1.7158 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0007 -2.1381 -1.1107 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6334 -1.8899 -0.6258 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8008 -2.7987 -0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 2.4623 2.9556 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.3706 3.1590 2.1971 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.0576 3.4279 1.2134 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.9335 1.6795 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7175 0.9632 -3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -1.5549 -4.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 -2.9824 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8001 -3.4134 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0148 -2.1307 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 0.7174 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 1.4775 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 1.4859 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 0.9629 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -1.6068 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3087 -3.1803 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 -3.8121 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 -2.4240 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 41 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.043079 -1.701170 0.657935 0 VAL=1 M V30 2 C -0.981235 -0.499991 0.769011 0 VAL=2 M V30 3 C -1.005329 0.871711 1.144657 0 VAL=3 M V30 4 C -2.259366 1.280145 1.396663 0 VAL=3 M V30 5 N -2.523560 2.653625 1.940227 0 VAL=1 M V30 6 S -3.796147 0.474751 1.088441 0 M V30 7 C -3.576512 -0.252599 -0.586910 0 VAL=3 M V30 8 C -3.123951 0.625264 -1.589192 0 VAL=3 M V30 9 C -3.068887 0.254554 -2.995834 0 VAL=3 M V30 10 C -3.341605 -1.077619 -3.244240 0 VAL=3 M V30 11 C -3.853083 -1.946559 -2.241460 0 VAL=3 M V30 12 C -3.990225 -1.569532 -0.833824 0 VAL=3 M V30 13 N -4.475217 -2.504360 0.037677 0 M V30 14 C 0.261049 1.490145 1.385986 0 VAL=3 M V30 15 C 0.282520 2.617924 2.289369 0 VAL=2 M V30 16 N -0.056691 3.456724 3.076031 0 VAL=1 M V30 17 C 1.460299 0.944780 0.914676 0 VAL=3 M V30 18 N 2.696070 1.385413 1.324702 0 M V30 19 S 1.480597 -0.082589 -0.533419 0 M V30 20 C 3.140510 -0.514555 -0.764543 0 VAL=3 M V30 21 C 4.013851 0.425563 -1.456392 0 VAL=3 M V30 22 C 5.355776 0.155770 -1.844249 0 VAL=3 M V30 23 C 5.792679 -1.205171 -1.715841 0 VAL=3 M V30 24 C 5.000731 -2.138145 -1.110742 0 VAL=3 M V30 25 C 3.633412 -1.889869 -0.625849 0 VAL=3 M V30 26 N 2.800761 -2.798661 -0.033751 0 M V30 27 H -3.117301 2.462329 2.955617 0 VAL=-1 M V30 28 H -1.370560 3.158951 2.197116 0 VAL=-1 M V30 29 H -3.057637 3.427886 1.213415 0 VAL=-1 M V30 30 H -2.933524 1.679453 -1.147209 0 M V30 31 H -2.717528 0.963215 -3.782078 0 M V30 32 H -3.040604 -1.554862 -4.192489 0 M V30 33 H -4.034745 -2.982405 -2.452267 0 M V30 34 H -4.800067 -3.413408 -0.338801 0 M V30 35 H -5.014811 -2.130680 0.901284 0 M V30 36 H 3.496573 0.717431 0.907779 0 M V30 37 H 2.819984 1.477517 2.340471 0 M V30 38 H 3.625722 1.485922 -1.488205 0 M V30 39 H 5.981923 0.962938 -2.146222 0 M V30 40 H 6.792634 -1.606801 -2.118243 0 M V30 41 H 5.308667 -3.180297 -1.008701 0 M V30 42 H 2.848753 -3.812107 -0.426218 0 M V30 43 H 1.835186 -2.424019 -0.092772 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 6 7 M V30 8 1 7 8 M V30 9 1 7 12 M V30 10 1 8 9 M V30 11 1 8 30 M V30 12 1 9 10 M V30 13 1 9 31 M V30 14 1 10 11 M V30 15 1 10 32 M V30 16 1 11 12 M V30 17 1 11 33 M V30 18 1 12 13 M V30 19 1 13 34 M V30 20 1 13 35 M V30 21 1 14 15 M V30 22 1 14 17 M V30 23 1 15 16 M V30 24 1 17 18 M V30 25 1 17 19 M V30 26 1 18 36 M V30 27 1 18 37 M V30 28 1 19 20 M V30 29 1 20 21 M V30 30 1 20 25 M V30 31 1 21 22 M V30 32 1 21 38 M V30 33 1 22 23 M V30 34 1 22 39 M V30 35 1 23 24 M V30 36 1 23 40 M V30 37 1 24 25 M V30 38 1 24 41 M V30 39 1 25 26 M V30 40 1 26 42 M V30 41 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

3be2591dd53a57c0a410fe8bd433eda995170190766b52d8d388889ad1b881aa

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]

[XYZ] 43 H17 C18 S2 N6 N -0.807 -1.699 0.200 C -0.911 -0.605 0.546 C -0.974 0.708 1.083 C -2.207 1.202 1.376 N -2.394 2.513 2.013 S -3.776 0.516 1.029 C -3.551 -0.212 -0.577 C -2.865 0.445 -1.604 C -2.646 -0.161 -2.826 C -3.263 -1.412 -3.092 C -4.032 -2.051 -2.099 C -4.159 -1.482 -0.806 N -4.780 -2.179 0.188 C 0.301 1.355 1.444 C 0.281 2.309 2.483 N 0.060 3.093 3.320 C 1.501 1.074 0.786 N 2.683 1.541 1.257 S 1.480 0.240 -0.720 C 3.130 -0.345 -0.908 C 4.092 0.502 -1.494 C 5.369 0.027 -1.785 C 5.672 -1.297 -1.493 C 4.728 -2.146 -0.923 C 3.426 -1.688 -0.643 N 2.491 -2.475 -0.001 H -3.300 2.498 2.477 H -1.637 2.684 2.717 H -2.362 3.271 1.317 H -2.369 1.425 -1.430 H -2.036 0.353 -3.584 H -3.114 -1.874 -4.080 H -4.544 -3.014 -2.293 H -5.366 -2.964 -0.072 H -5.000 -1.719 1.052 H 3.526 1.212 0.776 H 2.754 2.024 2.141 H 3.779 1.509 -1.685 H 6.132 0.689 -2.150 H 6.662 -1.695 -1.710 H 4.937 -3.189 -0.675 H 2.632 -3.464 -0.119 H 1.526 -2.198 -0.051[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.8070 -1.6986 0.1999 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.9109 -0.6046 0.5457 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.9740 0.7075 1.0830 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2074 1.2017 1.3761 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3944 2.5130 2.0133 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7764 0.5163 1.0288 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 -0.2118 -0.5769 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8651 0.4451 -1.6041 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6458 -0.1614 -2.8257 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2633 -1.4120 -3.0916 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0319 -2.0507 -2.0989 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1588 -1.4824 -0.8058 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7804 -2.1792 0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 1.3545 1.4439 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2814 2.3089 2.4833 C 0 0 0 0 0 2 0 0 0 0 0 0 0.0601 3.0926 3.3202 N 0 0 0 0 0 1 0 0 0 0 0 0 1.5012 1.0740 0.7862 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6834 1.5406 1.2573 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 0.2396 -0.7205 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 -0.3450 -0.9077 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0921 0.5023 -1.4941 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3692 0.0267 -1.7850 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6718 -1.2969 -1.4935 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7285 -2.1463 -0.9229 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4258 -1.6879 -0.6428 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4914 -2.4749 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 2.4975 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 2.6840 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 3.2709 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 1.4254 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 0.3535 -3.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -1.8741 -4.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 -3.0144 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3659 -2.9644 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -1.7186 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 1.2121 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 2.0239 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 1.5094 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1322 0.6892 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6623 -1.6954 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 -3.1888 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 -3.4645 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 -2.1977 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 38 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.806977 -1.698561 0.199880 0 VAL=1 M V30 2 C -0.910898 -0.604550 0.545721 0 VAL=2 M V30 3 C -0.974025 0.707550 1.083003 0 VAL=3 M V30 4 C -2.207377 1.201655 1.376126 0 VAL=3 M V30 5 N -2.394420 2.513006 2.013306 0 VAL=4 M V30 6 S -3.776425 0.516309 1.028817 0 M V30 7 C -3.551120 -0.211809 -0.576887 0 VAL=3 M V30 8 C -2.865112 0.445129 -1.604051 0 VAL=3 M V30 9 C -2.645824 -0.161378 -2.825673 0 VAL=3 M V30 10 C -3.263264 -1.411977 -3.091597 0 VAL=3 M V30 11 C -4.031873 -2.050719 -2.098943 0 VAL=3 M V30 12 C -4.158815 -1.482363 -0.805790 0 VAL=3 M V30 13 N -4.780386 -2.179186 0.187639 0 M V30 14 C 0.301421 1.354545 1.443893 0 VAL=3 M V30 15 C 0.281373 2.308883 2.483330 0 VAL=2 M V30 16 N 0.060073 3.092634 3.320206 0 VAL=1 M V30 17 C 1.501227 1.073986 0.786172 0 VAL=3 M V30 18 N 2.683388 1.540609 1.257325 0 M V30 19 S 1.479698 0.239588 -0.720481 0 M V30 20 C 3.130385 -0.344956 -0.907745 0 VAL=3 M V30 21 C 4.092128 0.502302 -1.494108 0 VAL=3 M V30 22 C 5.369174 0.026742 -1.785020 0 VAL=3 M V30 23 C 5.671803 -1.296930 -1.493455 0 VAL=3 M V30 24 C 4.728460 -2.146327 -0.922869 0 VAL=3 M V30 25 C 3.425778 -1.687861 -0.642791 0 VAL=3 M V30 26 N 2.491437 -2.474890 -0.000638 0 M V30 27 H -3.300253 2.497535 2.477109 0 M V30 28 H -1.636810 2.683960 2.717236 0 M V30 29 H -2.361730 3.270933 1.316754 0 M V30 30 H -2.369002 1.425425 -1.430281 0 M V30 31 H -2.036210 0.353473 -3.584281 0 M V30 32 H -3.114478 -1.874073 -4.080325 0 M V30 33 H -4.543862 -3.014380 -2.292674 0 M V30 34 H -5.365902 -2.964446 -0.071544 0 M V30 35 H -4.999983 -1.718645 1.051540 0 M V30 36 H 3.526110 1.212139 0.776265 0 M V30 37 H 2.753699 2.023872 2.140669 0 M V30 38 H 3.778682 1.509414 -1.685254 0 M V30 39 H 6.132192 0.689232 -2.149954 0 M V30 40 H 6.662343 -1.695390 -1.709796 0 M V30 41 H 4.937082 -3.188831 -0.674630 0 M V30 42 H 2.632227 -3.464481 -0.118601 0 M V30 43 H 1.526208 -2.197718 -0.051041 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 5 29 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 12 M V30 13 1 8 9 M V30 14 1 8 30 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 10 32 M V30 19 1 11 12 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 13 34 M V30 23 1 13 35 M V30 24 1 14 15 M V30 25 1 14 17 M V30 26 1 15 16 M V30 27 1 17 18 M V30 28 1 17 19 M V30 29 1 18 36 M V30 30 1 18 37 M V30 31 1 19 20 M V30 32 1 20 21 M V30 33 1 20 25 M V30 34 1 21 22 M V30 35 1 21 38 M V30 36 1 22 23 M V30 37 1 22 39 M V30 38 1 23 24 M V30 39 1 23 40 M V30 40 1 24 25 M V30 41 1 24 41 M V30 42 1 25 26 M V30 43 1 26 42 M V30 44 1 26 43 M V30 END BOND M V30 END CTAB M END [\V3000]

43706ab0904d63f61223f5f17d795126cc9fc02bd8463662c4235bf1e3d4c525

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 0.377 1.888 0.420 C 0.895 0.973 0.902 C 1.378 -0.170 1.571 C 2.700 -0.413 1.793 N 3.138 -1.489 2.527 S 4.057 0.515 1.183 C 3.406 1.331 -0.253 C 3.464 2.717 -0.321 C 3.012 3.385 -1.449 C 2.493 2.660 -2.516 C 2.444 1.277 -2.466 C 2.916 0.595 -1.342 N 2.845 -0.784 -1.283 C 0.294 -1.043 2.099 C 0.386 -1.503 3.426 N 0.485 -1.913 4.504 C -0.804 -1.372 1.351 N -1.889 -1.980 1.915 S -0.851 -1.054 -0.370 C -2.603 -0.919 -0.656 C -3.308 -1.996 -1.173 C -4.665 -1.886 -1.446 C -5.317 -0.683 -1.194 C -4.624 0.399 -0.682 C -3.252 0.304 -0.411 N -2.582 1.364 0.133 H 4.101 -1.438 2.819 H 2.506 -1.822 3.242 H 3.856 3.271 0.524 H 3.055 4.466 -1.492 H 2.126 3.177 -3.395 H 2.045 0.710 -3.299 H 2.788 -1.245 -2.177 H 3.498 -1.208 -0.641 H -1.765 -2.364 2.838 H -2.520 -2.470 1.304 H -2.784 -2.925 -1.370 H -5.209 -2.731 -1.850 H -6.377 -0.590 -1.402 H -5.135 1.336 -0.488 H -3.013 2.268 0.043 H -1.571 1.363 0.068[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 0.3771 1.8884 0.4203 N 0 0 0 0 0 1 0 0 0 0 0 0 0.8949 0.9733 0.9019 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3780 -0.1701 1.5706 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6999 -0.4134 1.7931 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1381 -1.4891 2.5274 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 0.5153 1.1835 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 1.3308 -0.2531 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4643 2.7166 -0.3205 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0121 3.3847 -1.4494 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4932 2.6600 -2.5159 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4440 1.2771 -2.4655 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9164 0.5954 -1.3416 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8449 -0.7840 -1.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -1.0432 2.0985 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3864 -1.5031 3.4263 C 0 0 0 0 0 2 0 0 0 0 0 0 0.4847 -1.9135 4.5036 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.8042 -1.3716 1.3510 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8892 -1.9800 1.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -1.0536 -0.3696 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -0.9185 -0.6557 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3078 -1.9964 -1.1732 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6649 -1.8863 -1.4459 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3166 -0.6832 -1.1937 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6241 0.3989 -0.6818 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2517 0.3037 -0.4107 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5821 1.3635 0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 -1.4381 2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 -1.8221 3.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 3.2713 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 4.4665 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 3.1775 -3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 0.7096 -3.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -1.2447 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 -1.2076 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 -2.3637 2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -2.4697 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 -2.9252 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2090 -2.7313 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3770 -0.5903 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 1.3356 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 2.2679 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 1.3626 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.377126 1.888409 0.420282 0 VAL=1 M V30 2 C 0.894855 0.973321 0.901861 0 VAL=2 M V30 3 C 1.378008 -0.170118 1.570623 0 VAL=3 M V30 4 C 2.699914 -0.413421 1.793076 0 VAL=3 M V30 5 N 3.138052 -1.489072 2.527373 0 M V30 6 S 4.057425 0.515316 1.183468 0 M V30 7 C 3.406375 1.330828 -0.253052 0 VAL=3 M V30 8 C 3.464293 2.716637 -0.320519 0 VAL=3 M V30 9 C 3.012126 3.384707 -1.449375 0 VAL=3 M V30 10 C 2.493189 2.660014 -2.515854 0 VAL=3 M V30 11 C 2.444044 1.277052 -2.465526 0 VAL=3 M V30 12 C 2.916413 0.595371 -1.341615 0 VAL=3 M V30 13 N 2.844889 -0.784021 -1.283487 0 M V30 14 C 0.293942 -1.043156 2.098516 0 VAL=3 M V30 15 C 0.386383 -1.503059 3.426297 0 VAL=2 M V30 16 N 0.484715 -1.913466 4.503560 0 VAL=1 M V30 17 C -0.804213 -1.371632 1.351050 0 VAL=3 M V30 18 N -1.889162 -1.979992 1.914970 0 M V30 19 S -0.851197 -1.053562 -0.369640 0 M V30 20 C -2.602533 -0.918542 -0.655675 0 VAL=3 M V30 21 C -3.307849 -1.996422 -1.173205 0 VAL=3 M V30 22 C -4.664937 -1.886276 -1.445912 0 VAL=3 M V30 23 C -5.316593 -0.683237 -1.193697 0 VAL=3 M V30 24 C -4.624145 0.398857 -0.681775 0 VAL=3 M V30 25 C -3.251698 0.303656 -0.410674 0 VAL=3 M V30 26 N -2.582103 1.363519 0.132869 0 M V30 27 H 4.100973 -1.438107 2.819055 0 M V30 28 H 2.505823 -1.822069 3.242452 0 M V30 29 H 3.856414 3.271283 0.524123 0 M V30 30 H 3.055444 4.466456 -1.492144 0 M V30 31 H 2.126173 3.177457 -3.395301 0 M V30 32 H 2.045231 0.709641 -3.299429 0 M V30 33 H 2.787858 -1.244705 -2.177473 0 M V30 34 H 3.498400 -1.207583 -0.641141 0 M V30 35 H -1.764905 -2.363728 2.838201 0 M V30 36 H -2.520031 -2.469682 1.303507 0 M V30 37 H -2.783633 -2.925184 -1.369738 0 M V30 38 H -5.208989 -2.731321 -1.850435 0 M V30 39 H -6.376968 -0.590316 -1.401766 0 M V30 40 H -5.135405 1.335602 -0.488231 0 M V30 41 H -3.012831 2.267926 0.042547 0 M V30 42 H -1.570873 1.362617 0.068175 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 9 30 M V30 16 1 10 11 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 12 13 M V30 21 1 13 33 M V30 22 1 13 34 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 35 M V30 29 1 18 36 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 37 M V30 35 1 22 23 M V30 36 1 22 38 M V30 37 1 23 24 M V30 38 1 23 39 M V30 39 1 24 25 M V30 40 1 24 40 M V30 41 1 25 26 M V30 42 1 26 41 M V30 43 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

43f1c095299f047690d06c32f45763468344096caf8d31c0da7666f297958f5b

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 0.518 1.801 0.383 C 1.036 0.925 1.019 C 1.509 -0.114 1.770 C 2.807 -0.434 1.884 N 3.340 -1.318 2.813 S 4.035 0.201 0.758 C 3.235 1.213 -0.378 C 3.608 2.578 -0.601 C 2.945 3.474 -1.431 C 1.837 3.046 -2.163 C 1.518 1.644 -2.084 C 2.250 0.767 -1.275 N 1.796 -0.622 -1.253 C 0.371 -0.989 2.358 C 0.473 -1.231 3.750 N 0.533 -1.594 4.845 C -0.574 -1.673 1.647 N -1.312 -2.710 2.151 S -0.918 -1.431 -0.104 C -2.633 -1.004 -0.486 C -3.393 -1.973 -1.042 C -4.422 -1.629 -1.903 C -4.723 -0.233 -2.148 C -3.973 0.738 -1.543 C -2.967 0.374 -0.606 N -2.374 1.398 0.103 H 4.295 -1.195 2.881 H 2.812 -1.480 3.652 H 4.418 2.955 0.123 H 3.454 4.413 -1.604 H 1.195 3.752 -2.660 H 0.757 1.350 -2.792 H 1.262 -0.934 -2.071 H 2.686 -1.159 -1.287 H -1.238 -2.878 3.176 H -2.302 -2.610 1.867 H -3.111 -2.971 -0.815 H -4.924 -2.487 -2.346 H -5.651 -0.079 -2.740 H -4.245 1.769 -1.701 H -2.358 2.324 -0.271 H -1.452 1.140 0.444[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 0.5185 1.8010 0.3829 N 0 0 0 0 0 1 0 0 0 0 0 0 1.0364 0.9252 1.0194 C 0 0 0 0 0 2 0 0 0 0 0 0 1.5095 -0.1140 1.7697 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8070 -0.4341 1.8845 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3400 -1.3180 2.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 0.2009 0.7579 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 1.2135 -0.3782 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6085 2.5777 -0.6005 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9452 3.4739 -1.4315 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8370 3.0462 -2.1630 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5181 1.6445 -2.0836 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2501 0.7666 -1.2750 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7958 -0.6221 -1.2527 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -0.9886 2.3584 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4734 -1.2313 3.7497 C 0 0 0 0 0 2 0 0 0 0 0 0 0.5333 -1.5943 4.8452 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.5741 -1.6734 1.6466 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3119 -2.7095 2.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -1.4315 -0.1035 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 -1.0041 -0.4860 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3934 -1.9727 -1.0416 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4225 -1.6295 -1.9029 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7233 -0.2335 -2.1475 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9727 0.7378 -1.5430 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9671 0.3740 -0.6064 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3739 1.3976 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 -1.1953 2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 -1.4803 3.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 2.9555 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 4.4126 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 3.7525 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 1.3500 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 -0.9341 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 -1.1590 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 -2.8781 3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3021 -2.6103 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 -2.9713 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 -2.4867 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6505 -0.0789 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 1.7689 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 2.3244 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 1.1399 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.518500 1.801016 0.382927 0 VAL=1 M V30 2 C 1.036383 0.925197 1.019421 0 VAL=2 M V30 3 C 1.509491 -0.114019 1.769682 0 VAL=3 M V30 4 C 2.807044 -0.434131 1.884494 0 VAL=3 M V30 5 N 3.339961 -1.318015 2.813016 0 M V30 6 S 4.035284 0.200924 0.757923 0 M V30 7 C 3.235488 1.213457 -0.378184 0 VAL=3 M V30 8 C 3.608497 2.577719 -0.600550 0 VAL=3 M V30 9 C 2.945246 3.473890 -1.431492 0 VAL=3 M V30 10 C 1.836967 3.046180 -2.163017 0 VAL=3 M V30 11 C 1.518092 1.644452 -2.083646 0 VAL=3 M V30 12 C 2.250054 0.766614 -1.275027 0 VAL=3 M V30 13 N 1.795809 -0.622086 -1.252699 0 M V30 14 C 0.370821 -0.988554 2.358358 0 VAL=3 M V30 15 C 0.473388 -1.231350 3.749741 0 VAL=2 M V30 16 N 0.533292 -1.594343 4.845183 0 VAL=1 M V30 17 C -0.574094 -1.673443 1.646632 0 VAL=3 M V30 18 N -1.311934 -2.709505 2.150708 0 M V30 19 S -0.917966 -1.431454 -0.103545 0 M V30 20 C -2.632585 -1.004125 -0.485999 0 VAL=3 M V30 21 C -3.393381 -1.972741 -1.041631 0 VAL=3 M V30 22 C -4.422491 -1.629453 -1.902869 0 VAL=3 M V30 23 C -4.723285 -0.233471 -2.147505 0 VAL=3 M V30 24 C -3.972685 0.737815 -1.543005 0 VAL=3 M V30 25 C -2.967114 0.373964 -0.606358 0 VAL=3 M V30 26 N -2.373879 1.397612 0.103011 0 M V30 27 H 4.294526 -1.195346 2.881198 0 M V30 28 H 2.812287 -1.480295 3.651817 0 M V30 29 H 4.418218 2.955460 0.122586 0 M V30 30 H 3.454468 4.412630 -1.604236 0 M V30 31 H 1.195202 3.752492 -2.659634 0 M V30 32 H 0.756711 1.350012 -2.791998 0 M V30 33 H 1.261718 -0.934134 -2.071136 0 M V30 34 H 2.685625 -1.158985 -1.286930 0 M V30 35 H -1.238122 -2.878069 3.175992 0 M V30 36 H -2.302128 -2.610303 1.866726 0 M V30 37 H -3.110542 -2.971295 -0.815314 0 M V30 38 H -4.924217 -2.486701 -2.346027 0 M V30 39 H -5.650549 -0.078900 -2.739995 0 M V30 40 H -4.245391 1.768853 -1.701388 0 M V30 41 H -2.358026 2.324415 -0.270788 0 M V30 42 H -1.452382 1.139932 0.444428 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 9 30 M V30 16 1 10 11 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 12 13 M V30 21 1 13 33 M V30 22 1 13 34 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 35 M V30 29 1 18 36 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 37 M V30 35 1 22 23 M V30 36 1 22 38 M V30 37 1 23 24 M V30 38 1 23 39 M V30 39 1 24 25 M V30 40 1 24 40 M V30 41 1 25 26 M V30 42 1 26 41 M V30 43 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

bd8e1af244c3b1dbca3b1b2881e2545766754383a5afffc9fadca76da4db9700

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 0.426 1.878 1.579 C 0.934 0.844 1.425 C 1.432 -0.438 1.738 C 2.747 -0.550 1.508 N 3.484 -1.678 1.809 S 3.895 0.701 1.106 C 3.315 1.366 -0.379 C 3.168 2.822 -0.375 C 2.625 3.443 -1.496 C 2.362 2.694 -2.661 C 2.545 1.332 -2.658 C 2.959 0.652 -1.535 N 3.049 -0.742 -1.587 C 0.241 -1.147 2.370 C 0.277 -1.514 3.708 N 0.081 -1.759 4.855 C -0.880 -1.212 1.595 N -2.097 -1.568 2.130 S -0.868 -1.510 -0.175 C -2.495 -1.081 -0.721 C -3.393 -2.008 -1.207 C -4.743 -1.761 -1.561 C -5.180 -0.433 -1.377 C -4.255 0.565 -1.043 C -2.923 0.295 -0.710 N -2.177 1.302 -0.074 H 4.279 -1.415 2.338 H 2.822 -2.319 2.310 H 3.336 3.454 0.500 H 2.567 4.536 -1.590 H 2.032 3.249 -3.598 H 2.407 0.860 -3.613 H 3.399 -1.236 -2.458 H 3.359 -1.248 -0.809 H -2.070 -1.902 3.071 H -2.655 -2.211 1.577 H -3.061 -3.102 -1.432 H -5.408 -2.603 -1.661 H -6.166 -0.098 -1.748 H -4.505 1.666 -0.947 H -2.430 2.289 -0.308 H -1.111 1.124 -0.226[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 0.4264 1.8785 1.5792 N 0 0 0 0 0 1 0 0 0 0 0 0 0.9337 0.8435 1.4250 C 0 0 0 0 0 2 0 0 0 0 0 0 1.4325 -0.4384 1.7380 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7475 -0.5495 1.5082 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4841 -1.6784 1.8087 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 0.7010 1.1063 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 1.3658 -0.3785 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1682 2.8221 -0.3753 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6255 3.4426 -1.4958 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3619 2.6942 -2.6613 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5454 1.3318 -2.6577 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9586 0.6516 -1.5354 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0486 -0.7418 -1.5871 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 -1.1466 2.3699 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2773 -1.5140 3.7080 C 0 0 0 0 0 2 0 0 0 0 0 0 0.0811 -1.7588 4.8545 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.8797 -1.2117 1.5950 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0973 -1.5684 2.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 -1.5104 -0.1751 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 -1.0808 -0.7211 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3926 -2.0084 -1.2068 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7428 -1.7609 -1.5610 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1797 -0.4335 -1.3769 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2555 0.5654 -1.0431 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9226 0.2949 -0.7104 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1772 1.3022 -0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -1.4155 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 -2.3187 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 3.4543 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 4.5362 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 3.2493 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 0.8598 -3.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -1.2359 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -1.2479 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -1.9024 3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 -2.2115 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 -3.1016 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 -2.6035 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1657 -0.0976 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5045 1.6665 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 2.2887 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 1.1239 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.426440 1.878451 1.579229 0 VAL=1 M V30 2 C 0.933713 0.843531 1.424954 0 VAL=2 M V30 3 C 1.432474 -0.438361 1.738010 0 VAL=3 M V30 4 C 2.747497 -0.549511 1.508243 0 VAL=3 M V30 5 N 3.484061 -1.678391 1.808720 0 M V30 6 S 3.894768 0.701009 1.106280 0 M V30 7 C 3.315440 1.365765 -0.378532 0 VAL=3 M V30 8 C 3.168216 2.822135 -0.375337 0 VAL=3 M V30 9 C 2.625455 3.442635 -1.495763 0 VAL=3 M V30 10 C 2.361915 2.694180 -2.661293 0 VAL=3 M V30 11 C 2.545389 1.331759 -2.657677 0 VAL=3 M V30 12 C 2.958583 0.651584 -1.535398 0 VAL=3 M V30 13 N 3.048632 -0.741782 -1.587099 0 M V30 14 C 0.241382 -1.146560 2.369873 0 VAL=3 M V30 15 C 0.277281 -1.513993 3.708036 0 VAL=2 M V30 16 N 0.081134 -1.758813 4.854543 0 VAL=1 M V30 17 C -0.879712 -1.211661 1.594969 0 VAL=3 M V30 18 N -2.097332 -1.568448 2.130112 0 M V30 19 S -0.868262 -1.510394 -0.175082 0 M V30 20 C -2.494800 -1.080802 -0.721068 0 VAL=3 M V30 21 C -3.392635 -2.008383 -1.206808 0 VAL=3 M V30 22 C -4.742774 -1.760906 -1.560969 0 VAL=3 M V30 23 C -5.179667 -0.433460 -1.376920 0 VAL=3 M V30 24 C -4.255476 0.565439 -1.043096 0 VAL=3 M V30 25 C -2.922629 0.294870 -0.710362 0 VAL=3 M V30 26 N -2.177187 1.302180 -0.073774 0 M V30 27 H 4.279295 -1.415493 2.337784 0 M V30 28 H 2.822489 -2.318673 2.309702 0 M V30 29 H 3.336413 3.454275 0.499642 0 M V30 30 H 2.566678 4.536225 -1.590347 0 M V30 31 H 2.032345 3.249262 -3.597608 0 M V30 32 H 2.406752 0.859793 -3.612654 0 M V30 33 H 3.399493 -1.235910 -2.458420 0 M V30 34 H 3.358764 -1.247893 -0.808644 0 M V30 35 H -2.069842 -1.902420 3.070972 0 M V30 36 H -2.654779 -2.211483 1.577399 0 M V30 37 H -3.060702 -3.101555 -1.431892 0 M V30 38 H -5.408038 -2.603453 -1.660845 0 M V30 39 H -6.165666 -0.097558 -1.747764 0 M V30 40 H -4.504506 1.666484 -0.946523 0 M V30 41 H -2.429768 2.288719 -0.308447 0 M V30 42 H -1.110834 1.123904 -0.226101 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 9 30 M V30 16 1 10 11 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 12 13 M V30 21 1 13 33 M V30 22 1 13 34 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 35 M V30 29 1 18 36 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 37 M V30 35 1 22 23 M V30 36 1 22 38 M V30 37 1 23 24 M V30 38 1 23 39 M V30 39 1 24 25 M V30 40 1 24 40 M V30 41 1 25 26 M V30 42 1 26 41 M V30 43 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

c1b4655ad972ba3c1b34a5577bf8649cb1def40b03310f03f51e564dbacd8f46

[H].[H]C1CC(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C([H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 0.413 1.925 0.848 C 0.816 0.903 1.219 C 1.333 -0.148 1.963 C 2.646 0.035 2.254 N 3.184 -0.857 3.100 S 3.840 0.736 1.273 C 3.246 1.262 -0.407 C 3.335 2.582 -0.699 C 3.064 3.122 -2.074 C 2.331 2.329 -2.880 C 1.936 1.056 -2.446 C 2.447 0.449 -1.327 N 2.266 -0.904 -0.954 C 0.501 -1.303 2.118 C 0.591 -2.125 3.278 N 0.394 -2.690 4.296 C -0.642 -1.502 1.289 N -1.558 -2.480 1.495 S -0.633 -0.907 -0.461 C -2.415 -0.717 -0.664 C -3.190 -1.806 -1.057 C -4.503 -1.629 -1.365 C -5.163 -0.438 -1.159 C -4.430 0.597 -0.649 C -3.025 0.544 -0.493 N -2.343 1.657 -0.236 H 4.120 -1.127 3.240 H 2.476 -1.356 3.651 H 3.813 3.275 -0.017 H 3.478 4.113 -2.307 H 1.941 2.863 -3.739 H 1.184 0.359 -3.070 H 1.887 -1.673 -1.561 H 2.657 -1.164 -0.065 H -1.289 -2.961 2.355 H -2.056 -2.996 0.772 H -2.777 -2.798 -1.190 H -5.008 -2.441 -1.896 H -6.249 -0.469 -1.264 H -4.899 1.551 -0.338 H -2.846 2.520 -0.224 H -1.319 1.737 -0.228[\XYZ]

[V2000] ChemNLP 3D 42 42 0 0 0 0 0 0 0 0999 V2000 0.4131 1.9245 0.8480 N 0 0 0 0 0 1 0 0 0 0 0 0 0.8162 0.9028 1.2190 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3328 -0.1482 1.9627 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6458 0.0348 2.2536 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1836 -0.8572 3.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 0.7363 1.2726 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 1.2618 -0.4070 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3349 2.5817 -0.6988 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0637 3.1222 -2.0735 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3308 2.3293 -2.8799 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9364 1.0562 -2.4457 C 0 0 0 0 0 2 0 0 0 0 0 0 2.4468 0.4485 -1.3269 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2655 -0.9037 -0.9536 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 -1.3029 2.1180 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5908 -2.1250 3.2780 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3942 -2.6900 4.2959 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.6418 -1.5021 1.2894 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5578 -2.4799 1.4953 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -0.9065 -0.4610 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -0.7172 -0.6635 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1899 -1.8064 -1.0565 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5034 -1.6295 -1.3652 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1626 -0.4377 -1.1593 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4302 0.5975 -0.6493 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0247 0.5445 -0.4930 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3434 1.6565 -0.2364 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -1.1270 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -1.3558 3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 3.2749 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 4.1132 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 2.8629 -3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 0.3590 -3.0700 H 0 0 0 0 0 15 0 0 0 0 0 0 1.8867 -1.6728 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 -1.1640 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -2.9614 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -2.9961 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 -2.7984 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 -2.4405 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2490 -0.4686 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 1.5507 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 2.5196 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 1.7368 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 42 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.413084 1.924514 0.848048 0 VAL=1 M V30 2 C 0.816208 0.902837 1.219029 0 VAL=2 M V30 3 C 1.332820 -0.148237 1.962672 0 VAL=3 M V30 4 C 2.645812 0.034849 2.253586 0 VAL=3 M V30 5 N 3.183621 -0.857209 3.099875 0 M V30 6 S 3.839547 0.736311 1.272647 0 M V30 7 C 3.246348 1.261805 -0.406951 0 VAL=3 M V30 8 C 3.334905 2.581728 -0.698755 0 VAL=3 M V30 9 C 3.063715 3.122176 -2.073545 0 VAL=3 M V30 10 C 2.330823 2.329286 -2.879867 0 VAL=3 M V30 11 C 1.936380 1.056158 -2.445692 0 VAL=2 M V30 12 C 2.446790 0.448515 -1.326941 0 VAL=3 M V30 13 N 2.265532 -0.903691 -0.953566 0 M V30 14 C 0.501215 -1.302853 2.118032 0 VAL=3 M V30 15 C 0.590759 -2.124964 3.277973 0 VAL=2 M V30 16 N 0.394193 -2.690013 4.295884 0 VAL=1 M V30 17 C -0.641829 -1.502137 1.289387 0 VAL=3 M V30 18 N -1.557833 -2.479949 1.495289 0 M V30 19 S -0.632622 -0.906546 -0.460966 0 M V30 20 C -2.414974 -0.717215 -0.663540 0 VAL=3 M V30 21 C -3.189882 -1.806405 -1.056549 0 VAL=3 M V30 22 C -4.503420 -1.629476 -1.365184 0 VAL=3 M V30 23 C -5.162578 -0.437729 -1.159338 0 VAL=3 M V30 24 C -4.430196 0.597488 -0.649349 0 VAL=3 M V30 25 C -3.024744 0.544478 -0.493007 0 VAL=3 M V30 26 N -2.343436 1.656534 -0.236430 0 M V30 27 H 4.120120 -1.126957 3.240375 0 M V30 28 H 2.475928 -1.355765 3.650773 0 M V30 29 H 3.813301 3.274855 -0.017323 0 M V30 30 H 3.478423 4.113206 -2.307497 0 M V30 31 H 1.941020 2.862897 -3.739413 0 M V30 32 H 1.183762 0.359049 -3.069958 0 VAL=-1 M V30 33 H 1.886651 -1.672764 -1.560579 0 M V30 34 H 2.656616 -1.164049 -0.064567 0 M V30 35 H -1.289061 -2.961389 2.355412 0 M V30 36 H -2.055873 -2.996101 0.772274 0 M V30 37 H -2.776593 -2.798357 -1.190347 0 M V30 38 H -5.007777 -2.440535 -1.895660 0 M V30 39 H -6.248984 -0.468618 -1.264151 0 M V30 40 H -4.899029 1.550743 -0.338317 0 M V30 41 H -2.845542 2.519557 -0.224142 0 M V30 42 H -1.319251 1.736810 -0.228002 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 9 30 M V30 16 1 10 11 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 12 13 M V30 20 1 13 33 M V30 21 1 13 34 M V30 22 1 14 15 M V30 23 1 14 17 M V30 24 1 15 16 M V30 25 1 17 18 M V30 26 1 17 19 M V30 27 1 18 35 M V30 28 1 18 36 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 20 25 M V30 32 1 21 22 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 38 M V30 36 1 23 24 M V30 37 1 23 39 M V30 38 1 24 25 M V30 39 1 24 40 M V30 40 1 25 26 M V30 41 1 26 41 M V30 42 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

aa8d44ca075fe3ee2f981e0a23ec92088e20ef6ee4c818bc758bba6ba90f796e

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 0.303 1.639 0.209 C 0.898 0.849 0.829 C 1.444 -0.273 1.512 C 2.767 -0.268 1.948 N 3.312 -1.345 2.692 S 4.005 0.855 1.393 C 3.326 1.433 -0.122 C 3.534 2.822 -0.393 C 3.193 3.381 -1.638 C 2.828 2.514 -2.691 C 2.593 1.124 -2.425 C 2.891 0.574 -1.176 N 2.787 -0.844 -0.841 C 0.387 -1.284 1.917 C 0.498 -1.782 3.207 N 0.597 -2.166 4.313 C -0.751 -1.517 1.145 N -1.696 -2.343 1.767 S -0.989 -0.945 -0.536 C -2.750 -0.854 -0.689 C -3.525 -1.976 -1.009 C -4.922 -1.865 -1.148 C -5.507 -0.581 -0.906 C -4.692 0.531 -0.605 C -3.315 0.402 -0.497 N -2.630 1.513 -0.124 H 4.263 -1.313 3.109 H 2.612 -1.902 3.240 H 3.814 3.483 0.442 H 3.376 4.480 -1.959 H 2.753 2.919 -3.737 H 2.398 0.477 -3.291 H 2.889 -1.412 -1.732 H 3.542 -1.160 -0.235 H -1.510 -2.621 2.731 H -2.356 -2.914 1.304 H -3.049 -2.991 -1.109 H -5.613 -2.748 -1.341 H -6.553 -0.361 -1.047 H -5.206 1.499 -0.461 H -3.244 2.368 0.009 H -1.598 1.603 -0.110[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 0.3031 1.6388 0.2091 N 0 0 0 0 0 1 0 0 0 0 0 0 0.8980 0.8493 0.8294 C 0 0 0 0 0 2 0 0 0 0 0 0 1.4435 -0.2727 1.5125 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7674 -0.2682 1.9484 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3121 -1.3450 2.6916 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 0.8552 1.3932 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 1.4335 -0.1224 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5342 2.8222 -0.3926 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1933 3.3805 -1.6375 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8281 2.5138 -2.6907 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5932 1.1236 -2.4251 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8910 0.5738 -1.1757 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7875 -0.8444 -0.8415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -1.2844 1.9165 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4978 -1.7819 3.2071 C 0 0 0 0 0 2 0 0 0 0 0 0 0.5965 -2.1661 4.3132 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.7510 -1.5168 1.1449 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6958 -2.3426 1.7672 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 -0.9454 -0.5359 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 -0.8537 -0.6895 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5249 -1.9762 -1.0085 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9216 -1.8653 -1.1481 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5071 -0.5813 -0.9061 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6915 0.5305 -0.6050 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3145 0.4018 -0.4969 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6303 1.5127 -0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 -1.3128 3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -1.9019 3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 3.4834 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 4.4802 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 2.9194 -3.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 0.4765 -3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -1.4116 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 -1.1603 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -2.6210 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -2.9145 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 -2.9914 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6131 -2.7482 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5534 -0.3608 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 1.4986 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 2.3678 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 1.6030 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.303129 1.638848 0.209117 0 VAL=1 M V30 2 C 0.897964 0.849252 0.829422 0 VAL=2 M V30 3 C 1.443535 -0.272662 1.512479 0 VAL=3 M V30 4 C 2.767418 -0.268201 1.948421 0 VAL=3 M V30 5 N 3.312133 -1.344977 2.691577 0 M V30 6 S 4.004811 0.855189 1.393180 0 M V30 7 C 3.325623 1.433462 -0.122368 0 VAL=3 M V30 8 C 3.534241 2.822177 -0.392649 0 VAL=3 M V30 9 C 3.193318 3.380509 -1.637513 0 VAL=3 M V30 10 C 2.828055 2.513781 -2.690668 0 VAL=3 M V30 11 C 2.593234 1.123556 -2.425128 0 VAL=3 M V30 12 C 2.891029 0.573819 -1.175690 0 VAL=3 M V30 13 N 2.787450 -0.844445 -0.841480 0 M V30 14 C 0.387414 -1.284449 1.916525 0 VAL=3 M V30 15 C 0.497814 -1.781870 3.207141 0 VAL=2 M V30 16 N 0.596515 -2.166080 4.313198 0 VAL=1 M V30 17 C -0.751028 -1.516828 1.144914 0 VAL=3 M V30 18 N -1.695842 -2.342597 1.767211 0 M V30 19 S -0.988567 -0.945416 -0.535858 0 M V30 20 C -2.750236 -0.853666 -0.689466 0 VAL=3 M V30 21 C -3.524853 -1.976205 -1.008501 0 VAL=3 M V30 22 C -4.921636 -1.865338 -1.148104 0 VAL=3 M V30 23 C -5.507125 -0.581330 -0.906057 0 VAL=3 M V30 24 C -4.691510 0.530525 -0.605009 0 VAL=3 M V30 25 C -3.314513 0.401838 -0.496926 0 VAL=3 M V30 26 N -2.630280 1.512667 -0.124497 0 M V30 27 H 4.262707 -1.312760 3.108623 0 M V30 28 H 2.612383 -1.901874 3.239882 0 M V30 29 H 3.813617 3.483412 0.441942 0 M V30 30 H 3.375541 4.480218 -1.958743 0 M V30 31 H 2.752667 2.919354 -3.737352 0 M V30 32 H 2.397922 0.476538 -3.291378 0 M V30 33 H 2.888954 -1.411576 -1.732116 0 M V30 34 H 3.542354 -1.160344 -0.234764 0 M V30 35 H -1.510202 -2.621042 2.730794 0 M V30 36 H -2.356387 -2.914489 1.303949 0 M V30 37 H -3.049116 -2.991362 -1.109363 0 M V30 38 H -5.613107 -2.748227 -1.341356 0 M V30 39 H -6.553350 -0.360787 -1.046873 0 M V30 40 H -5.205689 1.498589 -0.460885 0 M V30 41 H -3.244137 2.367765 0.008763 0 M V30 42 H -1.597967 1.603020 -0.110041 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 9 30 M V30 16 1 10 11 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 12 13 M V30 21 1 13 33 M V30 22 1 13 34 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 35 M V30 29 1 18 36 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 37 M V30 35 1 22 23 M V30 36 1 22 38 M V30 37 1 23 24 M V30 38 1 23 39 M V30 39 1 24 25 M V30 40 1 24 40 M V30 41 1 25 26 M V30 42 1 26 41 M V30 43 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

b1ff999e3ded07ff227313061240d963c4cf646fc59fdf20b2b65a514bbda3b7

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 0.490 2.087 0.473 C 0.864 1.106 0.959 C 1.331 -0.110 1.521 C 2.664 -0.402 1.718 N 3.084 -1.608 2.330 S 4.086 0.519 1.251 C 3.507 1.348 -0.243 C 3.589 2.734 -0.250 C 3.254 3.443 -1.396 C 2.748 2.791 -2.493 C 2.583 1.395 -2.506 C 2.917 0.684 -1.334 N 2.688 -0.714 -1.274 C 0.269 -0.998 2.086 C 0.401 -1.543 3.391 N 0.365 -1.978 4.462 C -0.827 -1.434 1.331 N -1.853 -2.188 1.901 S -0.883 -1.066 -0.365 C -2.646 -0.970 -0.661 C -3.423 -2.149 -0.833 C -4.814 -2.036 -1.072 C -5.447 -0.804 -0.964 C -4.651 0.368 -0.808 C -3.237 0.305 -0.646 N -2.604 1.500 -0.327 H 4.041 -1.573 2.687 H 2.419 -2.040 2.988 H 3.922 3.307 0.625 H 3.283 4.500 -1.371 H 2.461 3.404 -3.330 H 2.066 0.873 -3.312 H 2.529 -1.175 -2.136 H 3.318 -1.265 -0.694 H -1.587 -2.514 2.837 H -2.375 -2.885 1.297 H -2.930 -3.093 -0.929 H -5.433 -2.943 -1.220 H -6.546 -0.806 -1.088 H -5.150 1.327 -0.755 H -3.080 2.377 -0.671 H -1.576 1.485 -0.188[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 0.4900 2.0874 0.4726 N 0 0 0 0 0 1 0 0 0 0 0 0 0.8640 1.1058 0.9593 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3307 -0.1101 1.5209 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6636 -0.4018 1.7177 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0844 -1.6083 2.3298 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 0.5195 1.2515 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 1.3485 -0.2434 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5887 2.7345 -0.2499 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2540 3.4427 -1.3964 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7481 2.7910 -2.4935 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5832 1.3953 -2.5057 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9167 0.6843 -1.3341 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6877 -0.7142 -1.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -0.9979 2.0859 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4013 -1.5431 3.3911 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3647 -1.9778 4.4618 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.8272 -1.4344 1.3311 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8527 -2.1884 1.9008 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 -1.0655 -0.3651 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 -0.9702 -0.6612 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4227 -2.1489 -0.8327 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8140 -2.0356 -1.0723 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4474 -0.8037 -0.9637 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6505 0.3680 -0.8083 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2370 0.3051 -0.6460 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6035 1.4996 -0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 -1.5733 2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 -2.0401 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 3.3065 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 4.5002 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 3.4039 -3.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 0.8730 -3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -1.1753 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 -1.2654 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5871 -2.5141 2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 -2.8847 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9298 -3.0928 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4333 -2.9430 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5464 -0.8055 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 1.3265 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 2.3766 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 1.4849 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.489984 2.087441 0.472611 0 VAL=1 M V30 2 C 0.863987 1.105814 0.959285 0 VAL=2 M V30 3 C 1.330712 -0.110146 1.520928 0 VAL=3 M V30 4 C 2.663558 -0.401788 1.717743 0 VAL=3 M V30 5 N 3.084390 -1.608342 2.329822 0 M V30 6 S 4.086283 0.519455 1.251485 0 M V30 7 C 3.506937 1.348455 -0.243407 0 VAL=3 M V30 8 C 3.588704 2.734487 -0.249912 0 VAL=3 M V30 9 C 3.253982 3.442663 -1.396445 0 VAL=3 M V30 10 C 2.748116 2.791006 -2.493488 0 VAL=3 M V30 11 C 2.583193 1.395260 -2.505663 0 VAL=3 M V30 12 C 2.916651 0.684292 -1.334135 0 VAL=3 M V30 13 N 2.687696 -0.714208 -1.273695 0 M V30 14 C 0.268958 -0.997926 2.085852 0 VAL=3 M V30 15 C 0.401291 -1.543086 3.391143 0 VAL=2 M V30 16 N 0.364749 -1.977780 4.461764 0 VAL=1 M V30 17 C -0.827211 -1.434417 1.331067 0 VAL=3 M V30 18 N -1.852685 -2.188441 1.900835 0 M V30 19 S -0.882630 -1.065542 -0.365052 0 M V30 20 C -2.645921 -0.970190 -0.661211 0 VAL=3 M V30 21 C -3.422698 -2.148876 -0.832677 0 VAL=3 M V30 22 C -4.814039 -2.035559 -1.072275 0 VAL=3 M V30 23 C -5.447429 -0.803733 -0.963676 0 VAL=3 M V30 24 C -4.650520 0.367966 -0.808258 0 VAL=3 M V30 25 C -3.237038 0.305122 -0.645960 0 VAL=3 M V30 26 N -2.603506 1.499613 -0.327383 0 M V30 27 H 4.040813 -1.573292 2.687009 0 M V30 28 H 2.419470 -2.040068 2.988430 0 M V30 29 H 3.921790 3.306541 0.625395 0 M V30 30 H 3.283102 4.500192 -1.371271 0 M V30 31 H 2.461459 3.403893 -3.329754 0 M V30 32 H 2.065978 0.872978 -3.312179 0 M V30 33 H 2.529217 -1.175335 -2.135521 0 M V30 34 H 3.318142 -1.265362 -0.693597 0 M V30 35 H -1.587060 -2.514111 2.837276 0 M V30 36 H -2.375301 -2.884729 1.297498 0 M V30 37 H -2.929791 -3.092825 -0.929053 0 M V30 38 H -5.433340 -2.942976 -1.219692 0 M V30 39 H -6.546402 -0.805502 -1.087525 0 M V30 40 H -5.150112 1.326528 -0.755213 0 M V30 41 H -3.079794 2.376631 -0.671260 0 M V30 42 H -1.575967 1.484893 -0.187873 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 9 30 M V30 16 1 10 11 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 12 13 M V30 21 1 13 33 M V30 22 1 13 34 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 35 M V30 29 1 18 36 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 37 M V30 35 1 22 23 M V30 36 1 22 38 M V30 37 1 23 24 M V30 38 1 23 39 M V30 39 1 24 25 M V30 40 1 24 40 M V30 41 1 25 26 M V30 42 1 26 41 M V30 43 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

5dbfd9f429a7d67d82ae57f71b1b09b569cf3b758de76b807b58b0d54da16e90

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 0.398 1.960 0.539 C 0.878 1.006 1.004 C 1.364 -0.161 1.643 C 2.693 -0.425 1.798 N 3.133 -1.529 2.492 S 4.017 0.530 1.173 C 3.350 1.321 -0.281 C 3.430 2.710 -0.399 C 2.987 3.349 -1.543 C 2.415 2.592 -2.563 C 2.336 1.209 -2.458 C 2.835 0.553 -1.322 N 2.735 -0.810 -1.221 C 0.290 -1.056 2.146 C 0.386 -1.572 3.458 N 0.520 -2.016 4.522 C -0.786 -1.367 1.369 N -1.875 -2.032 1.868 S -0.787 -0.943 -0.338 C -2.539 -0.872 -0.684 C -3.213 -1.969 -1.184 C -4.575 -1.898 -1.464 C -5.245 -0.697 -1.240 C -4.592 0.398 -0.692 C -3.213 0.344 -0.442 N -2.564 1.419 0.074 H 4.072 -1.463 2.826 H 2.495 -1.868 3.196 H 3.844 3.294 0.423 H 3.074 4.436 -1.614 H 2.012 3.070 -3.447 H 1.930 0.616 -3.270 H 2.659 -1.314 -2.100 H 3.322 -1.259 -0.526 H -1.769 -2.445 2.782 H -2.492 -2.515 1.228 H -2.668 -2.891 -1.365 H -5.071 -2.746 -1.901 H -6.301 -0.601 -1.452 H -5.118 1.336 -0.482 H -3.011 2.303 -0.049 H -1.553 1.436 0.074[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 0.3981 1.9597 0.5394 N 0 0 0 0 0 1 0 0 0 0 0 0 0.8784 1.0058 1.0043 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3639 -0.1607 1.6432 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6930 -0.4253 1.7976 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1329 -1.5290 2.4916 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 0.5303 1.1732 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 1.3212 -0.2815 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4304 2.7102 -0.3994 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9875 3.3486 -1.5429 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4152 2.5919 -2.5629 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3360 1.2085 -2.4575 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8349 0.5528 -1.3224 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7350 -0.8101 -1.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 -1.0565 2.1457 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3860 -1.5720 3.4584 C 0 0 0 0 0 2 0 0 0 0 0 0 0.5201 -2.0160 4.5219 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.7862 -1.3671 1.3690 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8750 -2.0323 1.8682 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -0.9432 -0.3385 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.8717 -0.6843 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2128 -1.9686 -1.1842 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5753 -1.8979 -1.4643 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2449 -0.6969 -1.2403 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5918 0.3978 -0.6917 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2134 0.3441 -0.4425 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5644 1.4192 0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 -1.4625 2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -1.8682 3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 3.2938 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 4.4360 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 3.0699 -3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 0.6164 -3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 -1.3141 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 -1.2592 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -2.4452 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 -2.5155 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 -2.8914 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 -2.7456 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3007 -0.6008 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1179 1.3358 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 2.3033 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 1.4356 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.398076 1.959733 0.539405 0 VAL=1 M V30 2 C 0.878380 1.005753 1.004254 0 VAL=2 M V30 3 C 1.363865 -0.160740 1.643231 0 VAL=3 M V30 4 C 2.693024 -0.425315 1.797588 0 VAL=3 M V30 5 N 3.132879 -1.528990 2.491630 0 M V30 6 S 4.016931 0.530267 1.173168 0 M V30 7 C 3.349890 1.321184 -0.281452 0 VAL=3 M V30 8 C 3.430432 2.710201 -0.399407 0 VAL=3 M V30 9 C 2.987459 3.348611 -1.542924 0 VAL=3 M V30 10 C 2.415243 2.591924 -2.562932 0 VAL=3 M V30 11 C 2.335982 1.208527 -2.457538 0 VAL=3 M V30 12 C 2.834942 0.552794 -1.322374 0 VAL=3 M V30 13 N 2.735018 -0.810145 -1.220983 0 M V30 14 C 0.289989 -1.056464 2.145733 0 VAL=3 M V30 15 C 0.386003 -1.572049 3.458420 0 VAL=2 M V30 16 N 0.520064 -2.015957 4.521948 0 VAL=1 M V30 17 C -0.786163 -1.367124 1.369008 0 VAL=3 M V30 18 N -1.875008 -2.032326 1.868242 0 M V30 19 S -0.787497 -0.943241 -0.338457 0 M V30 20 C -2.538757 -0.871705 -0.684284 0 VAL=3 M V30 21 C -3.212826 -1.968633 -1.184164 0 VAL=3 M V30 22 C -4.575276 -1.897928 -1.464326 0 VAL=3 M V30 23 C -5.244874 -0.696936 -1.240338 0 VAL=3 M V30 24 C -4.591843 0.397792 -0.691723 0 VAL=3 M V30 25 C -3.213444 0.344083 -0.442491 0 VAL=3 M V30 26 N -2.564384 1.419235 0.073702 0 M V30 27 H 4.072185 -1.462531 2.826272 0 M V30 28 H 2.494750 -1.868226 3.196405 0 M V30 29 H 3.843642 3.293816 0.423295 0 M V30 30 H 3.073863 4.436012 -1.614021 0 M V30 31 H 2.012275 3.069900 -3.447234 0 M V30 32 H 1.930132 0.616369 -3.270435 0 M V30 33 H 2.659347 -1.314123 -2.100225 0 M V30 34 H 3.321530 -1.259247 -0.525563 0 M V30 35 H -1.769246 -2.445248 2.781567 0 M V30 36 H -2.492464 -2.515492 1.228065 0 M V30 37 H -2.668202 -2.891442 -1.365377 0 M V30 38 H -5.071314 -2.745605 -1.901326 0 M V30 39 H -6.300732 -0.600755 -1.451628 0 M V30 40 H -5.117926 1.335794 -0.482015 0 M V30 41 H -3.011416 2.303321 -0.049148 0 M V30 42 H -1.553282 1.435633 0.073797 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 9 30 M V30 16 1 10 11 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 12 13 M V30 21 1 13 33 M V30 22 1 13 34 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 35 M V30 29 1 18 36 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 37 M V30 35 1 22 23 M V30 36 1 22 38 M V30 37 1 23 24 M V30 38 1 23 39 M V30 39 1 24 25 M V30 40 1 24 40 M V30 41 1 25 26 M V30 42 1 26 41 M V30 43 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

6c5fa62d457f6f7e4416e6984843b807420d8d00f46de93064bfd624ad6391c5

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 2.965 1.352 2.070 C 2.217 0.527 1.771 C 1.295 -0.492 1.449 C 1.520 -1.408 0.474 N 0.638 -2.455 0.255 S 2.868 -1.421 -0.648 C 3.063 0.312 -0.998 C 1.997 1.061 -1.481 C 2.164 2.404 -1.782 C 3.410 2.999 -1.612 C 4.480 2.260 -1.137 C 4.316 0.910 -0.815 N 5.384 0.162 -0.360 C 0.032 -0.549 2.249 C 0.097 -0.993 3.586 N 0.122 -1.371 4.677 C -1.162 -0.191 1.700 N -2.344 -0.358 2.368 S -1.217 0.493 0.085 C -2.892 0.131 -0.392 C -3.826 1.155 -0.470 C -5.121 0.892 -0.899 C -5.479 -0.406 -1.245 C -4.554 -1.434 -1.174 C -3.245 -1.177 -0.756 N -2.331 -2.202 -0.651 H 0.162 -2.771 1.089 H 1.029 -3.205 -0.293 H 1.028 0.590 -1.606 H 1.326 2.984 -2.151 H 3.546 4.048 -1.850 H 5.450 2.724 -0.996 H 6.101 0.694 0.108 H 5.103 -0.671 0.141 H -3.116 0.216 2.073 H -2.264 -0.503 3.363 H -3.532 2.162 -0.198 H -5.846 1.695 -0.959 H -6.490 -0.617 -1.576 H -4.834 -2.445 -1.448 H -1.361 -1.912 -0.638 H -2.519 -3.013 -1.218[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 2.9654 1.3523 2.0699 N 0 0 0 0 0 1 0 0 0 0 0 0 2.2166 0.5269 1.7707 C 0 0 0 0 0 2 0 0 0 0 0 0 1.2950 -0.4922 1.4490 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5196 -1.4079 0.4735 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6379 -2.4550 0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 -1.4210 -0.6476 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 0.3123 -0.9985 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9972 1.0607 -1.4808 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1642 2.4044 -1.7821 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4100 2.9987 -1.6123 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4795 2.2601 -1.1369 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3164 0.9099 -0.8148 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3843 0.1615 -0.3604 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -0.5491 2.2493 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0965 -0.9927 3.5864 C 0 0 0 0 0 2 0 0 0 0 0 0 0.1223 -1.3707 4.6772 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.1616 -0.1909 1.6998 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3442 -0.3584 2.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 0.4929 0.0852 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 0.1313 -0.3916 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8264 1.1545 -0.4704 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1210 0.8921 -0.8986 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4791 -0.4058 -1.2453 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5542 -1.4335 -1.1742 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2447 -1.1770 -0.7557 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3313 -2.2019 -0.6512 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 -2.7706 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 -3.2047 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 0.5904 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 2.9837 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 4.0480 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4496 2.7240 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1006 0.6943 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 -0.6705 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1162 0.2162 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -0.5028 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 2.1617 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8458 1.6951 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4898 -0.6174 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 -2.4448 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 -1.9120 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -3.0127 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.965390 1.352323 2.069858 0 VAL=1 M V30 2 C 2.216564 0.526912 1.770656 0 VAL=2 M V30 3 C 1.294970 -0.492175 1.448981 0 VAL=3 M V30 4 C 1.519559 -1.407939 0.473546 0 VAL=3 M V30 5 N 0.637854 -2.454980 0.255344 0 M V30 6 S 2.868237 -1.420982 -0.647556 0 M V30 7 C 3.063176 0.312347 -0.998468 0 VAL=3 M V30 8 C 1.997214 1.060713 -1.480769 0 VAL=3 M V30 9 C 2.164161 2.404448 -1.782139 0 VAL=3 M V30 10 C 3.409957 2.998733 -1.612267 0 VAL=3 M V30 11 C 4.479536 2.260126 -1.136851 0 VAL=3 M V30 12 C 4.316356 0.909854 -0.814831 0 VAL=3 M V30 13 N 5.384284 0.161514 -0.360422 0 M V30 14 C 0.031975 -0.549061 2.249299 0 VAL=3 M V30 15 C 0.096511 -0.992672 3.586406 0 VAL=2 M V30 16 N 0.122337 -1.370703 4.677220 0 VAL=1 M V30 17 C -1.161583 -0.190942 1.699795 0 VAL=3 M V30 18 N -2.344177 -0.358433 2.367975 0 M V30 19 S -1.216801 0.492850 0.085161 0 M V30 20 C -2.891557 0.131340 -0.391558 0 VAL=3 M V30 21 C -3.826441 1.154507 -0.470450 0 VAL=3 M V30 22 C -5.120956 0.892150 -0.898642 0 VAL=3 M V30 23 C -5.479100 -0.405778 -1.245330 0 VAL=3 M V30 24 C -4.554236 -1.433549 -1.174160 0 VAL=3 M V30 25 C -3.244660 -1.176999 -0.755703 0 VAL=3 M V30 26 N -2.331251 -2.201893 -0.651154 0 M V30 27 H 0.162216 -2.770574 1.089334 0 M V30 28 H 1.029476 -3.204722 -0.293160 0 M V30 29 H 1.027747 0.590380 -1.605902 0 M V30 30 H 1.325811 2.983716 -2.150664 0 M V30 31 H 3.545687 4.047972 -1.849989 0 M V30 32 H 5.449615 2.723968 -0.996387 0 M V30 33 H 6.100588 0.694306 0.107644 0 M V30 34 H 5.103011 -0.670512 0.141108 0 M V30 35 H -3.116224 0.216199 2.072754 0 M V30 36 H -2.264077 -0.502808 3.363148 0 M V30 37 H -3.532190 2.161677 -0.198251 0 M V30 38 H -5.845768 1.695071 -0.958918 0 M V30 39 H -6.489812 -0.617367 -1.576365 0 M V30 40 H -4.834239 -2.444797 -1.448312 0 M V30 41 H -1.360562 -1.911998 -0.638194 0 M V30 42 H -2.518612 -3.012683 -1.217915 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 9 30 M V30 16 1 10 11 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 12 13 M V30 21 1 13 33 M V30 22 1 13 34 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 35 M V30 29 1 18 36 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 37 M V30 35 1 22 23 M V30 36 1 22 38 M V30 37 1 23 24 M V30 38 1 23 39 M V30 39 1 24 25 M V30 40 1 24 40 M V30 41 1 25 26 M V30 42 1 26 41 M V30 43 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

c082fe5b44da56ccc8ef9716c0bdab2f8e4c8b89b9bed329e7faa5e604997ff7

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 2.612 1.706 2.076 C 2.046 0.721 1.888 C 1.259 -0.407 1.735 C 1.530 -1.309 0.769 N 0.653 -2.333 0.494 S 2.903 -1.541 -0.319 C 3.074 0.116 -1.020 C 1.904 0.808 -1.354 C 2.037 2.111 -1.916 C 3.202 2.851 -1.635 C 4.329 2.181 -1.228 C 4.320 0.810 -0.986 N 5.419 0.057 -0.788 C -0.076 -0.397 2.262 C -0.177 -1.094 3.496 N -0.331 -1.546 4.535 C -1.153 -0.320 1.450 N -2.483 -0.538 1.890 S -1.017 0.725 0.018 C -2.718 0.360 -0.526 C -3.802 1.145 -0.257 C -5.025 0.626 -0.168 C -5.326 -0.657 -0.594 C -4.275 -1.402 -1.032 C -2.930 -0.916 -0.968 N -1.936 -1.745 -1.539 H 0.001 -2.713 1.178 H 0.915 -2.921 -0.291 H 0.920 0.373 -1.030 H 1.125 2.602 -2.287 H 3.221 3.939 -1.846 H 5.396 2.531 -0.962 H 6.175 0.544 -1.249 H 5.337 -0.939 -0.905 H -2.834 0.419 1.928 H -2.367 -0.887 2.858 H -3.544 2.131 0.154 H -5.834 1.214 0.218 H -6.369 -1.153 -0.565 H -4.350 -2.443 -1.306 H -1.107 -1.286 -1.780 H -2.288 -2.325 -2.365[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 2.6118 1.7055 2.0756 N 0 0 0 0 0 1 0 0 0 0 0 0 2.0459 0.7209 1.8882 C 0 0 0 0 0 2 0 0 0 0 0 0 1.2595 -0.4067 1.7354 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5301 -1.3091 0.7685 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6528 -2.3331 0.4938 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 -1.5410 -0.3191 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 0.1159 -1.0200 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9037 0.8077 -1.3538 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0369 2.1115 -1.9155 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2018 2.8513 -1.6350 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3285 2.1806 -1.2283 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3203 0.8095 -0.9865 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4190 0.0572 -0.7879 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 -0.3973 2.2623 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1770 -1.0944 3.4964 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.3311 -1.5460 4.5355 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.1527 -0.3202 1.4497 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4829 -0.5385 1.8896 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 0.7255 0.0185 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7175 0.3600 -0.5263 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8017 1.1446 -0.2568 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0255 0.6259 -0.1675 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3261 -0.6566 -0.5936 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2752 -1.4017 -1.0325 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9302 -0.9160 -0.9684 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9356 -1.7454 -1.5393 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -2.7132 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -2.9206 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 0.3734 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 2.6018 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 3.9385 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3963 2.5306 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 0.5437 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3369 -0.9385 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 0.4192 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -0.8873 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 2.1314 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8336 1.2144 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 -1.1526 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 -2.4428 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 -1.2857 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 -2.3255 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.611842 1.705529 2.075630 0 VAL=1 M V30 2 C 2.045913 0.720896 1.888231 0 VAL=2 M V30 3 C 1.259484 -0.406673 1.735429 0 VAL=3 M V30 4 C 1.530089 -1.309058 0.768533 0 VAL=3 M V30 5 N 0.652806 -2.333073 0.493784 0 M V30 6 S 2.902701 -1.541048 -0.319056 0 M V30 7 C 3.074086 0.115932 -1.020042 0 VAL=3 M V30 8 C 1.903673 0.807663 -1.353791 0 VAL=3 M V30 9 C 2.036929 2.111453 -1.915535 0 VAL=3 M V30 10 C 3.201826 2.851292 -1.634994 0 VAL=3 M V30 11 C 4.328549 2.180610 -1.228259 0 VAL=3 M V30 12 C 4.320291 0.809503 -0.986459 0 VAL=3 M V30 13 N 5.418988 0.057248 -0.787882 0 M V30 14 C -0.075836 -0.397315 2.262292 0 VAL=3 M V30 15 C -0.176976 -1.094429 3.496426 0 VAL=2 M V30 16 N -0.331074 -1.546044 4.535492 0 VAL=1 M V30 17 C -1.152702 -0.320162 1.449682 0 VAL=3 M V30 18 N -2.482924 -0.538478 1.889570 0 M V30 19 S -1.017401 0.725456 0.018476 0 M V30 20 C -2.717540 0.359963 -0.526317 0 VAL=3 M V30 21 C -3.801696 1.144577 -0.256811 0 VAL=3 M V30 22 C -5.025470 0.625937 -0.167513 0 VAL=3 M V30 23 C -5.326137 -0.656561 -0.593595 0 VAL=3 M V30 24 C -4.275206 -1.401681 -1.032494 0 VAL=3 M V30 25 C -2.930217 -0.916007 -0.968419 0 VAL=3 M V30 26 N -1.935601 -1.745399 -1.539252 0 M V30 27 H 0.000773 -2.713157 1.178139 0 M V30 28 H 0.915347 -2.920618 -0.290761 0 M V30 29 H 0.920306 0.373392 -1.029848 0 M V30 30 H 1.124733 2.601841 -2.287448 0 M V30 31 H 3.220879 3.938517 -1.846180 0 M V30 32 H 5.396261 2.530650 -0.961787 0 M V30 33 H 6.175311 0.543656 -1.249122 0 M V30 34 H 5.336928 -0.938507 -0.904976 0 M V30 35 H -2.834267 0.419212 1.928287 0 M V30 36 H -2.367180 -0.887269 2.858260 0 M V30 37 H -3.543896 2.131363 0.154173 0 M V30 38 H -5.833641 1.214406 0.218461 0 M V30 39 H -6.368968 -1.152593 -0.564611 0 M V30 40 H -4.350027 -2.442761 -1.306171 0 M V30 41 H -1.107236 -1.285701 -1.779967 0 M V30 42 H -2.287793 -2.325479 -2.364744 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 9 30 M V30 16 1 10 11 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 12 13 M V30 21 1 13 33 M V30 22 1 13 34 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 35 M V30 29 1 18 36 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 37 M V30 35 1 22 23 M V30 36 1 22 38 M V30 37 1 23 24 M V30 38 1 23 39 M V30 39 1 24 25 M V30 40 1 24 40 M V30 41 1 25 26 M V30 42 1 26 41 M V30 43 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

e7147b8f3c657a0b4bdfcac3094a23bc72401132271d8a8b0b6af0b47b2becd9

[H].[H]C1CC([H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C(N([H])[H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 3.082 1.120 2.694 C 2.373 0.490 1.941 C 1.308 -0.280 1.450 C 1.590 -1.285 0.565 N 0.782 -2.456 0.579 S 2.629 -1.325 -0.849 C 3.055 0.400 -1.249 C 2.330 0.909 -2.338 C 2.654 2.184 -2.802 C 3.568 3.010 -2.158 C 4.166 2.549 -0.989 C 3.956 1.216 -0.593 N 4.887 0.607 0.316 C 0.143 -0.536 2.273 C 0.107 -0.975 3.666 N -0.154 -1.423 4.736 C -1.077 -0.602 1.644 N -2.056 -1.216 2.219 S -1.180 0.279 0.143 C -2.832 0.097 -0.344 C -3.544 1.282 -0.503 C -4.850 1.193 -0.920 C -5.367 0.012 -1.148 C -4.706 -1.179 -1.028 C -3.403 -1.205 -0.581 N -2.656 -2.346 -0.448 H 0.515 -2.809 1.436 H 1.284 -3.167 -0.047 H 1.446 0.441 -2.732 H 2.004 2.718 -3.634 H 3.490 4.089 -2.212 H 4.832 3.114 -0.357 H 5.515 1.229 0.892 H 4.480 -0.185 0.934 H -2.975 -0.838 1.941 H -1.821 -1.395 3.183 H -3.045 2.245 -0.555 H -5.400 2.139 -1.178 H -6.362 0.048 -1.572 H -5.170 -2.089 -1.387 H -1.662 -2.242 -0.581 H -3.093 -3.093 -1.002[\XYZ]

[V2000] ChemNLP 3D 42 42 0 0 0 0 0 0 0 0999 V2000 3.0822 1.1202 2.6937 N 0 0 0 0 0 1 0 0 0 0 0 0 2.3727 0.4905 1.9411 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3079 -0.2804 1.4497 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5905 -1.2852 0.5646 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7824 -2.4558 0.5791 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 -1.3252 -0.8488 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 0.3999 -1.2486 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3299 0.9085 -2.3382 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6542 2.1836 -2.8018 C 0 0 0 0 0 2 0 0 0 0 0 0 3.5681 3.0104 -2.1576 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1662 2.5486 -0.9892 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9558 1.2160 -0.5927 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8869 0.6068 0.3165 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 -0.5361 2.2734 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1071 -0.9754 3.6664 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.1540 -1.4229 4.7361 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.0767 -0.6018 1.6435 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0561 -1.2159 2.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 0.2793 0.1426 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 0.0974 -0.3443 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5443 1.2824 -0.5035 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8497 1.1931 -0.9203 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3669 0.0117 -1.1477 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7062 -1.1787 -1.0284 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4028 -1.2055 -0.5810 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6563 -2.3461 -0.4484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -2.8095 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 -3.1669 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 0.4406 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 2.7176 -3.6343 H 0 0 0 0 0 15 0 0 0 0 0 0 3.4902 4.0890 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 3.1139 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5149 1.2292 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -0.1847 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -0.8380 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 -1.3953 3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 2.2451 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3995 2.1392 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3624 0.0479 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 -2.0886 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -2.2424 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 -3.0932 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 42 0 0 0 M V30 BEGIN ATOM M V30 1 N 3.082170 1.120212 2.693727 0 VAL=1 M V30 2 C 2.372693 0.490466 1.941060 0 VAL=2 M V30 3 C 1.307913 -0.280447 1.449748 0 VAL=3 M V30 4 C 1.590464 -1.285220 0.564601 0 VAL=3 M V30 5 N 0.782350 -2.455760 0.579145 0 M V30 6 S 2.628726 -1.325227 -0.848828 0 M V30 7 C 3.055436 0.399892 -1.248564 0 VAL=3 M V30 8 C 2.329868 0.908521 -2.338209 0 VAL=3 M V30 9 C 2.654165 2.183564 -2.801807 0 VAL=2 M V30 10 C 3.568146 3.010418 -2.157553 0 VAL=3 M V30 11 C 4.166243 2.548604 -0.989241 0 VAL=3 M V30 12 C 3.955764 1.215999 -0.592670 0 VAL=3 M V30 13 N 4.886926 0.606846 0.316492 0 M V30 14 C 0.143179 -0.536084 2.273360 0 VAL=3 M V30 15 C 0.107056 -0.975401 3.666419 0 VAL=2 M V30 16 N -0.153991 -1.422943 4.736084 0 VAL=1 M V30 17 C -1.076733 -0.601802 1.643532 0 VAL=3 M V30 18 N -2.056139 -1.215939 2.218597 0 M V30 19 S -1.180138 0.279320 0.142624 0 M V30 20 C -2.831830 0.097401 -0.344259 0 VAL=3 M V30 21 C -3.544349 1.282373 -0.503498 0 VAL=3 M V30 22 C -4.849750 1.193082 -0.920252 0 VAL=3 M V30 23 C -5.366866 0.011667 -1.147666 0 VAL=3 M V30 24 C -4.706219 -1.178690 -1.028408 0 VAL=3 M V30 25 C -3.402810 -1.205474 -0.580979 0 VAL=3 M V30 26 N -2.656318 -2.346137 -0.448361 0 M V30 27 H 0.515007 -2.809463 1.436163 0 M V30 28 H 1.284450 -3.166869 -0.046545 0 M V30 29 H 1.445773 0.440566 -2.732347 0 M V30 30 H 2.003720 2.717603 -3.634348 0 VAL=-1 M V30 31 H 3.490231 4.088981 -2.212312 0 M V30 32 H 4.832306 3.113866 -0.357306 0 M V30 33 H 5.514908 1.229221 0.891888 0 M V30 34 H 4.479666 -0.184728 0.934021 0 M V30 35 H -2.975350 -0.838041 1.940686 0 M V30 36 H -1.821352 -1.395276 3.183012 0 M V30 37 H -3.044888 2.245088 -0.555029 0 M V30 38 H -5.399518 2.139221 -1.177919 0 M V30 39 H -6.362377 0.047878 -1.571596 0 M V30 40 H -5.169660 -2.088562 -1.386913 0 M V30 41 H -1.662457 -2.242391 -0.581139 0 M V30 42 H -3.093167 -3.093205 -1.001541 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 10 11 M V30 16 1 10 31 M V30 17 1 11 12 M V30 18 1 11 32 M V30 19 1 12 13 M V30 20 1 13 33 M V30 21 1 13 34 M V30 22 1 14 15 M V30 23 1 14 17 M V30 24 1 15 16 M V30 25 1 17 18 M V30 26 1 17 19 M V30 27 1 18 35 M V30 28 1 18 36 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 20 25 M V30 32 1 21 22 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 38 M V30 36 1 23 24 M V30 37 1 23 39 M V30 38 1 24 25 M V30 39 1 24 40 M V30 40 1 25 26 M V30 41 1 26 41 M V30 42 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

a9cfcffc2bf0ae156a8b912a4b86d3c46b8a5b12a88f277ff56d45f8fa1455f8

[H].[H]C1CC([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 2.842 1.189 2.262 C 2.084 0.344 2.026 C 1.172 -0.647 1.587 C 1.306 -1.160 0.400 N 0.469 -2.119 -0.102 S 2.732 -1.283 -0.655 C 3.153 0.448 -1.055 C 2.181 1.424 -1.418 C 2.604 2.630 -1.887 C 3.957 2.999 -1.962 C 4.853 2.141 -1.391 C 4.489 0.839 -1.013 N 5.513 0.007 -0.749 C -0.123 -0.650 2.442 C 0.111 -1.285 3.713 N 0.098 -1.673 4.814 C -1.262 0.014 2.092 N -2.221 0.441 3.003 S -1.530 0.477 0.341 C -3.073 0.022 -0.195 C -4.073 0.985 -0.476 C -5.176 0.592 -1.239 C -5.316 -0.713 -1.614 C -4.343 -1.674 -1.389 C -3.230 -1.268 -0.758 N -2.206 -2.233 -0.709 H -0.268 -2.228 0.565 H 0.915 -2.921 -0.578 H 1.156 1.133 -1.125 H 1.879 3.415 -1.928 H 4.221 3.960 -2.206 H 5.819 2.452 -1.128 H 6.381 0.487 -0.884 H 5.335 -0.975 -0.784 H -3.039 -0.140 3.332 H -2.170 1.392 3.302 H -4.104 2.059 -0.289 H -6.111 1.063 -1.329 H -6.337 -1.010 -2.136 H -4.500 -2.721 -1.696 H -1.394 -2.019 -1.185 H -2.491 -3.150 -1.021[\XYZ]

[V2000] ChemNLP 3D 42 42 0 0 0 0 0 0 0 0999 V2000 2.8419 1.1886 2.2617 N 0 0 0 0 0 1 0 0 0 0 0 0 2.0841 0.3444 2.0257 C 0 0 0 0 0 2 0 0 0 0 0 0 1.1723 -0.6469 1.5874 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3059 -1.1604 0.3999 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4690 -2.1186 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -1.2831 -0.6550 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 0.4481 -1.0546 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1810 1.4239 -1.4183 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6042 2.6295 -1.8872 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9566 2.9993 -1.9619 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8525 2.1407 -1.3906 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4894 0.8391 -1.0127 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5129 0.0070 -0.7485 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -0.6497 2.4417 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1108 -1.2846 3.7128 C 0 0 0 0 0 2 0 0 0 0 0 0 0.0983 -1.6731 4.8138 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.2615 0.0143 2.0916 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2210 0.4412 3.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 0.4774 0.3414 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 0.0223 -0.1954 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0729 0.9848 -0.4762 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1759 0.5917 -1.2393 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3164 -0.7131 -1.6138 C 0 0 0 0 0 2 0 0 0 0 0 0 -4.3430 -1.6744 -1.3889 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2297 -1.2676 -0.7581 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2060 -2.2327 -0.7088 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -2.2276 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -2.9212 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 1.1334 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 3.4150 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 3.9600 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8186 2.4520 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3814 0.4865 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 -0.9753 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 -0.1399 3.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 1.3917 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 2.0591 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 1.0629 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 -1.0099 -2.1358 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.5003 -2.7213 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -2.0193 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 -3.1504 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 42 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.841941 1.188628 2.261662 0 VAL=1 M V30 2 C 2.084126 0.344379 2.025698 0 VAL=2 M V30 3 C 1.172328 -0.646872 1.587353 0 VAL=3 M V30 4 C 1.305906 -1.160442 0.399895 0 VAL=3 M V30 5 N 0.468982 -2.118637 -0.102226 0 M V30 6 S 2.731742 -1.283126 -0.654962 0 M V30 7 C 3.152693 0.448115 -1.054649 0 VAL=3 M V30 8 C 2.180987 1.423915 -1.418338 0 VAL=3 M V30 9 C 2.604240 2.629507 -1.887186 0 VAL=3 M V30 10 C 3.956589 2.999304 -1.961859 0 VAL=3 M V30 11 C 4.852504 2.140710 -1.390638 0 VAL=3 M V30 12 C 4.489418 0.839060 -1.012705 0 VAL=3 M V30 13 N 5.512910 0.006980 -0.748520 0 M V30 14 C -0.122911 -0.649668 2.441706 0 VAL=3 M V30 15 C 0.110792 -1.284617 3.712817 0 VAL=2 M V30 16 N 0.098343 -1.673059 4.813814 0 VAL=1 M V30 17 C -1.261531 0.014267 2.091634 0 VAL=3 M V30 18 N -2.220967 0.441222 3.003381 0 M V30 19 S -1.530089 0.477439 0.341386 0 M V30 20 C -3.072639 0.022333 -0.195422 0 VAL=3 M V30 21 C -4.072918 0.984753 -0.476185 0 VAL=3 M V30 22 C -5.175919 0.591706 -1.239296 0 VAL=3 M V30 23 C -5.316359 -0.713119 -1.613842 0 VAL=2 M V30 24 C -4.343004 -1.674380 -1.388889 0 VAL=3 M V30 25 C -3.229655 -1.267566 -0.758108 0 VAL=3 M V30 26 N -2.205976 -2.232730 -0.708790 0 M V30 27 H -0.267915 -2.227621 0.565130 0 M V30 28 H 0.914847 -2.921230 -0.577987 0 M V30 29 H 1.155947 1.133418 -1.125082 0 M V30 30 H 1.878982 3.415033 -1.928312 0 M V30 31 H 4.221252 3.959960 -2.205837 0 M V30 32 H 5.818573 2.452003 -1.127696 0 M V30 33 H 6.381367 0.486526 -0.884222 0 M V30 34 H 5.334774 -0.975271 -0.783810 0 M V30 35 H -3.038593 -0.139869 3.331718 0 M V30 36 H -2.169604 1.391678 3.302030 0 M V30 37 H -4.104360 2.059064 -0.289473 0 M V30 38 H -6.111370 1.062948 -1.328943 0 M V30 39 H -6.336800 -1.009862 -2.135792 0 VAL=-1 M V30 40 H -4.500309 -2.721304 -1.695922 0 M V30 41 H -1.393724 -2.019314 -1.185360 0 M V30 42 H -2.490778 -3.150418 -1.020948 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 9 30 M V30 16 1 10 11 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 12 13 M V30 21 1 13 33 M V30 22 1 13 34 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 35 M V30 29 1 18 36 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 37 M V30 35 1 22 23 M V30 36 1 22 38 M V30 37 1 23 24 M V30 38 1 24 25 M V30 39 1 24 40 M V30 40 1 25 26 M V30 41 1 26 41 M V30 42 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

d61d9be93327d73c520095ff4481e90fe57bcdc145a41bd1713d963ad46ca978

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 2.520 1.754 2.153 C 2.054 0.685 1.761 C 1.315 -0.481 1.383 C 1.614 -1.398 0.405 N 0.804 -2.489 0.171 S 2.990 -1.368 -0.644 C 3.120 0.367 -0.941 C 1.973 1.174 -1.078 C 2.157 2.542 -1.286 C 3.483 3.044 -1.388 C 4.675 2.234 -1.244 C 4.471 0.851 -1.020 N 5.601 -0.081 -0.966 C 0.054 -0.632 2.210 C 0.158 -1.040 3.550 N 0.149 -1.341 4.680 C -1.189 -0.420 1.679 N -2.383 -0.565 2.330 S -1.229 0.360 0.105 C -2.964 0.135 -0.433 C -3.708 1.279 -0.910 C -5.019 1.045 -1.370 C -5.518 -0.293 -1.354 C -4.762 -1.431 -0.935 C -3.481 -1.227 -0.459 N -2.651 -2.299 -0.136 H 0.404 -2.858 1.058 H 1.407 -3.247 -0.208 H 0.912 0.853 -0.911 H 1.207 3.176 -1.341 H 3.561 4.139 -1.489 H 5.725 2.683 -1.381 H 6.551 0.347 -0.700 H 5.282 -0.855 -0.353 H -3.167 0.028 2.100 H -2.248 -0.887 3.281 H -3.308 2.334 -1.011 H -5.680 1.891 -1.668 H -6.499 -0.558 -1.781 H -5.105 -2.437 -1.054 H -1.682 -2.031 -0.333 H -3.000 -3.141 -0.559[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 2.5196 1.7538 2.1531 N 0 0 0 0 0 1 0 0 0 0 0 0 2.0542 0.6851 1.7613 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3150 -0.4812 1.3828 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6144 -1.3981 0.4052 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8040 -2.4891 0.1709 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -1.3683 -0.6441 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 0.3670 -0.9413 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9730 1.1741 -1.0781 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1572 2.5424 -1.2856 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4833 3.0444 -1.3876 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6749 2.2336 -1.2444 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4707 0.8507 -1.0201 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6008 -0.0808 -0.9664 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 -0.6320 2.2104 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1579 -1.0398 3.5502 C 0 0 0 0 0 2 0 0 0 0 0 0 0.1485 -1.3408 4.6796 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.1892 -0.4200 1.6792 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3828 -0.5648 2.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 0.3600 0.1046 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 0.1348 -0.4327 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7079 1.2786 -0.9100 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0192 1.0454 -1.3703 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5183 -0.2931 -1.3543 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7616 -1.4308 -0.9346 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4807 -1.2267 -0.4591 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6510 -2.2989 -0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 -2.8576 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -3.2465 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 0.8527 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 3.1756 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 4.1386 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 2.6835 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5508 0.3467 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 -0.8546 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 0.0279 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 -0.8870 3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3081 2.3343 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6804 1.8911 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4987 -0.5580 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1049 -2.4366 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 -2.0312 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -3.1414 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.519634 1.753777 2.153144 0 VAL=1 M V30 2 C 2.054189 0.685136 1.761294 0 VAL=2 M V30 3 C 1.314972 -0.481156 1.382797 0 VAL=3 M V30 4 C 1.614381 -1.398134 0.405168 0 VAL=3 M V30 5 N 0.804030 -2.489135 0.170924 0 M V30 6 S 2.989542 -1.368348 -0.644112 0 M V30 7 C 3.119844 0.367019 -0.941268 0 VAL=3 M V30 8 C 1.973026 1.174105 -1.078143 0 VAL=3 M V30 9 C 2.157195 2.542356 -1.285617 0 VAL=3 M V30 10 C 3.483327 3.044367 -1.387607 0 VAL=3 M V30 11 C 4.674856 2.233627 -1.244378 0 VAL=3 M V30 12 C 4.470704 0.850747 -1.020105 0 VAL=3 M V30 13 N 5.600798 -0.080789 -0.966368 0 M V30 14 C 0.054055 -0.631999 2.210387 0 VAL=3 M V30 15 C 0.157862 -1.039811 3.550163 0 VAL=2 M V30 16 N 0.148545 -1.340781 4.679605 0 VAL=1 M V30 17 C -1.189239 -0.420015 1.679199 0 VAL=3 M V30 18 N -2.382822 -0.564764 2.330356 0 M V30 19 S -1.229315 0.360019 0.104560 0 M V30 20 C -2.963903 0.134819 -0.432680 0 VAL=3 M V30 21 C -3.707913 1.278620 -0.909989 0 VAL=3 M V30 22 C -5.019157 1.045378 -1.370279 0 VAL=3 M V30 23 C -5.518328 -0.293069 -1.354281 0 VAL=3 M V30 24 C -4.761647 -1.430769 -0.934610 0 VAL=3 M V30 25 C -3.480745 -1.226678 -0.459089 0 VAL=3 M V30 26 N -2.650953 -2.298903 -0.136103 0 M V30 27 H 0.404110 -2.857602 1.058380 0 M V30 28 H 1.406574 -3.246535 -0.208318 0 M V30 29 H 0.912003 0.852664 -0.911202 0 M V30 30 H 1.206864 3.175578 -1.341238 0 M V30 31 H 3.560999 4.138599 -1.488722 0 M V30 32 H 5.724554 2.683471 -1.381288 0 M V30 33 H 6.550797 0.346712 -0.699851 0 M V30 34 H 5.282066 -0.854577 -0.353430 0 M V30 35 H -3.166785 0.027950 2.099656 0 M V30 36 H -2.248091 -0.887044 3.281351 0 M V30 37 H -3.308076 2.334306 -1.011496 0 M V30 38 H -5.680414 1.891139 -1.667942 0 M V30 39 H -6.498693 -0.557998 -1.781229 0 M V30 40 H -5.104891 -2.436599 -1.053715 0 M V30 41 H -1.681559 -2.031163 -0.333416 0 M V30 42 H -2.999921 -3.141353 -0.558509 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 9 30 M V30 16 1 10 11 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 12 13 M V30 21 1 13 33 M V30 22 1 13 34 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 35 M V30 29 1 18 36 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 37 M V30 35 1 22 23 M V30 36 1 22 38 M V30 37 1 23 24 M V30 38 1 23 39 M V30 39 1 24 25 M V30 40 1 24 40 M V30 41 1 25 26 M V30 42 1 26 41 M V30 43 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

fd03a8cac1c49724dc1e6f6122bc8b92e62603d3fc176f57b7d0fc0e568acae6

[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 3.055 1.283 2.081 C 2.269 0.490 1.777 C 1.313 -0.479 1.420 C 1.520 -1.388 0.430 N 0.615 -2.415 0.206 S 2.900 -1.401 -0.648 C 3.099 0.335 -0.989 C 2.031 1.091 -1.437 C 2.188 2.452 -1.656 C 3.438 3.037 -1.488 C 4.527 2.283 -1.085 C 4.360 0.913 -0.801 N 5.434 0.154 -0.363 C 0.048 -0.529 2.213 C 0.123 -0.882 3.570 N 0.157 -1.219 4.675 C -1.155 -0.202 1.652 N -2.325 -0.327 2.349 S -1.232 0.381 -0.007 C -2.933 0.060 -0.426 C -3.822 1.126 -0.485 C -5.137 0.911 -0.878 C -5.562 -0.376 -1.213 C -4.695 -1.461 -1.105 C -3.357 -1.232 -0.743 N -2.465 -2.280 -0.645 H 0.132 -2.727 1.045 H 0.955 -3.172 -0.363 H 1.057 0.632 -1.555 H 1.331 3.066 -1.961 H 3.550 4.091 -1.709 H 5.501 2.744 -0.954 H 6.156 0.659 0.110 H 5.167 -0.726 0.062 H -3.101 0.250 2.041 H -2.240 -0.384 3.357 H -3.473 2.142 -0.266 H -5.814 1.753 -0.964 H -6.588 -0.554 -1.533 H -5.006 -2.472 -1.329 H -1.493 -2.014 -0.660 H -2.672 -3.098 -1.199[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 3.0549 1.2828 2.0810 N 0 0 0 0 0 1 0 0 0 0 0 0 2.2691 0.4901 1.7768 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3128 -0.4792 1.4204 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5205 -1.3884 0.4305 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6151 -2.4151 0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 -1.4007 -0.6477 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 0.3354 -0.9887 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0313 1.0909 -1.4373 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1875 2.4515 -1.6557 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4381 3.0370 -1.4880 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5267 2.2834 -1.0848 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3597 0.9126 -0.8014 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4335 0.1540 -0.3632 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 -0.5295 2.2126 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1231 -0.8820 3.5698 C 0 0 0 0 0 2 0 0 0 0 0 0 0.1572 -1.2189 4.6748 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.1552 -0.2021 1.6521 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3252 -0.3267 2.3493 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 0.3814 -0.0073 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 0.0597 -0.4257 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8218 1.1263 -0.4848 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1372 0.9113 -0.8779 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5620 -0.3755 -1.2132 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6950 -1.4612 -1.1052 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3574 -1.2324 -0.7433 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4650 -2.2800 -0.6447 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 -2.7266 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 -3.1724 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 0.6323 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 3.0661 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 4.0908 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5005 2.7443 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1562 0.6588 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 -0.7258 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 0.2500 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 -0.3836 3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 2.1422 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 1.7535 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5877 -0.5544 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0057 -2.4719 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 -2.0144 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -3.0979 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 3.054868 1.282837 2.081014 0 VAL=1 M V30 2 C 2.269063 0.490050 1.776813 0 VAL=2 M V30 3 C 1.312770 -0.479217 1.420369 0 VAL=3 M V30 4 C 1.520494 -1.388389 0.430470 0 VAL=3 M V30 5 N 0.615078 -2.415144 0.205886 0 M V30 6 S 2.899660 -1.400712 -0.647739 0 M V30 7 C 3.098856 0.335448 -0.988717 0 VAL=3 M V30 8 C 2.031303 1.090926 -1.437266 0 VAL=3 M V30 9 C 2.187538 2.451508 -1.655680 0 VAL=3 M V30 10 C 3.438079 3.037017 -1.487997 0 VAL=3 M V30 11 C 4.526727 2.283432 -1.084766 0 VAL=3 M V30 12 C 4.359712 0.912628 -0.801439 0 VAL=3 M V30 13 N 5.433500 0.154044 -0.363186 0 M V30 14 C 0.048185 -0.529475 2.212635 0 VAL=3 M V30 15 C 0.123051 -0.881967 3.569844 0 VAL=2 M V30 16 N 0.157156 -1.218880 4.674779 0 VAL=1 M V30 17 C -1.155151 -0.202083 1.652056 0 VAL=3 M V30 18 N -2.325183 -0.326692 2.349349 0 M V30 19 S -1.232408 0.381373 -0.007342 0 M V30 20 C -2.933262 0.059652 -0.425701 0 VAL=3 M V30 21 C -3.821794 1.126279 -0.484792 0 VAL=3 M V30 22 C -5.137179 0.911344 -0.877907 0 VAL=3 M V30 23 C -5.561951 -0.375518 -1.213175 0 VAL=3 M V30 24 C -4.695041 -1.461245 -1.105226 0 VAL=3 M V30 25 C -3.357352 -1.232421 -0.743329 0 VAL=3 M V30 26 N -2.464982 -2.280037 -0.644680 0 M V30 27 H 0.132201 -2.726566 1.045362 0 M V30 28 H 0.954624 -3.172364 -0.362871 0 M V30 29 H 1.057431 0.632281 -1.554806 0 M V30 30 H 1.331116 3.066103 -1.961111 0 M V30 31 H 3.549842 4.090762 -1.708551 0 M V30 32 H 5.500504 2.744336 -0.953758 0 M V30 33 H 6.156165 0.658813 0.110389 0 M V30 34 H 5.167002 -0.725825 0.061542 0 M V30 35 H -3.101374 0.250022 2.041100 0 M V30 36 H -2.239791 -0.383565 3.356658 0 M V30 37 H -3.472843 2.142184 -0.266065 0 M V30 38 H -5.813698 1.753485 -0.964297 0 M V30 39 H -6.587686 -0.554438 -1.533278 0 M V30 40 H -5.005729 -2.471887 -1.329221 0 M V30 41 H -1.492507 -2.014429 -0.659981 0 M V30 42 H -2.672035 -3.097934 -1.199063 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 29 M V30 14 1 9 10 M V30 15 1 9 30 M V30 16 1 10 11 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 12 13 M V30 21 1 13 33 M V30 22 1 13 34 M V30 23 1 14 15 M V30 24 1 14 17 M V30 25 1 15 16 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 18 35 M V30 29 1 18 36 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 20 25 M V30 33 1 21 22 M V30 34 1 21 37 M V30 35 1 22 23 M V30 36 1 22 38 M V30 37 1 23 24 M V30 38 1 23 39 M V30 39 1 24 25 M V30 40 1 24 40 M V30 41 1 25 26 M V30 42 1 26 41 M V30 43 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

6a99f94ddd1ac11a8d5d38197a5dcec2b86c5f1dafe2acb2bb2273bad944bcea

[H].[H]C1CC(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C(N([H])[H])C([H])C1[H]

[XYZ] 42 H16 C18 S2 N6 N 3.469 0.929 2.127 C 2.465 0.323 1.816 C 1.345 -0.513 1.418 C 1.512 -1.403 0.423 N 0.494 -2.318 0.131 S 2.740 -1.430 -0.837 C 2.994 0.332 -1.002 C 2.030 0.873 -1.956 C 2.160 2.258 -2.259 C 3.323 2.999 -1.741 C 4.266 2.379 -0.793 C 4.130 1.070 -0.351 N 5.049 0.436 0.585 C 0.078 -0.497 2.194 C 0.212 -0.910 3.541 N 0.281 -1.311 4.614 C -1.077 -0.117 1.549 N -2.292 -0.346 2.169 S -1.130 0.540 -0.079 C -2.813 0.127 -0.425 C -3.753 1.135 -0.475 C -5.111 0.891 -0.773 C -5.523 -0.431 -1.031 C -4.631 -1.457 -0.962 C -3.255 -1.182 -0.590 N -2.404 -2.240 -0.589 H 0.033 -2.605 1.018 H 0.857 -3.131 -0.326 H 1.220 0.192 -2.495 H 1.457 2.732 -3.002 H 3.358 4.051 -1.981 H 5.148 3.008 -0.386 H 5.712 0.981 1.105 H 4.652 -0.384 0.987 H -3.221 0.048 1.850 H -2.237 -0.748 3.127 H -3.311 2.156 -0.295 H -5.751 1.713 -1.071 H -6.538 -0.610 -1.374 H -4.851 -2.463 -1.197 H -1.451 -1.992 -0.499 H -2.723 -3.009 -1.180[\XYZ]

[V2000] ChemNLP 3D 42 42 0 0 0 0 0 0 0 0999 V2000 3.4691 0.9293 2.1275 N 0 0 0 0 0 1 0 0 0 0 0 0 2.4651 0.3228 1.8158 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3449 -0.5129 1.4176 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5121 -1.4030 0.4230 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4942 -2.3184 0.1314 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 -1.4297 -0.8372 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 0.3321 -1.0024 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0301 0.8727 -1.9556 C 0 0 0 0 0 2 0 0 0 0 0 0 2.1601 2.2582 -2.2588 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3225 2.9992 -1.7412 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2657 2.3790 -0.7927 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1301 1.0696 -0.3509 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0493 0.4358 0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 -0.4971 2.1943 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2125 -0.9101 3.5405 C 0 0 0 0 0 2 0 0 0 0 0 0 0.2810 -1.3111 4.6142 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.0772 -0.1168 1.5487 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2918 -0.3457 2.1686 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 0.5399 -0.0790 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 0.1271 -0.4250 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7529 1.1348 -0.4752 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1111 0.8906 -0.7729 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5229 -0.4309 -1.0306 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6310 -1.4567 -0.9620 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2551 -1.1821 -0.5896 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4042 -2.2396 -0.5889 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -2.6050 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 -3.1307 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 0.1917 -2.4953 H 0 0 0 0 0 15 0 0 0 0 0 0 1.4570 2.7319 -3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 4.0511 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 3.0081 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 0.9811 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 -0.3843 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 0.0480 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 -0.7483 3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 2.1563 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7515 1.7125 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5377 -0.6101 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8506 -2.4633 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 -1.9918 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7233 -3.0087 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 35 1 0 18 36 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 26 41 1 0 26 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 42 0 0 0 M V30 BEGIN ATOM M V30 1 N 3.469091 0.929330 2.127455 0 VAL=1 M V30 2 C 2.465095 0.322786 1.815796 0 VAL=2 M V30 3 C 1.344941 -0.512891 1.417625 0 VAL=3 M V30 4 C 1.512144 -1.402966 0.422994 0 VAL=3 M V30 5 N 0.494156 -2.318388 0.131413 0 M V30 6 S 2.739999 -1.429653 -0.837185 0 M V30 7 C 2.994189 0.332134 -1.002353 0 VAL=3 M V30 8 C 2.030079 0.872693 -1.955558 0 VAL=2 M V30 9 C 2.160127 2.258211 -2.258751 0 VAL=3 M V30 10 C 3.322501 2.999191 -1.741172 0 VAL=3 M V30 11 C 4.265714 2.379037 -0.792701 0 VAL=3 M V30 12 C 4.130060 1.069580 -0.350882 0 VAL=3 M V30 13 N 5.049268 0.435751 0.585205 0 M V30 14 C 0.078417 -0.497092 2.194346 0 VAL=3 M V30 15 C 0.212467 -0.910062 3.540545 0 VAL=2 M V30 16 N 0.281003 -1.311093 4.614183 0 VAL=1 M V30 17 C -1.077170 -0.116778 1.548697 0 VAL=3 M V30 18 N -2.291783 -0.345689 2.168626 0 M V30 19 S -1.130365 0.539900 -0.079039 0 M V30 20 C -2.812771 0.127146 -0.425042 0 VAL=3 M V30 21 C -3.752908 1.134812 -0.475219 0 VAL=3 M V30 22 C -5.111096 0.890565 -0.772932 0 VAL=3 M V30 23 C -5.522911 -0.430877 -1.030571 0 VAL=3 M V30 24 C -4.631028 -1.456724 -0.962005 0 VAL=3 M V30 25 C -3.255091 -1.182101 -0.589624 0 VAL=3 M V30 26 N -2.404189 -2.239609 -0.588938 0 M V30 27 H 0.032776 -2.605034 1.017600 0 M V30 28 H 0.856931 -3.130735 -0.325805 0 M V30 29 H 1.219884 0.191688 -2.495296 0 VAL=-1 M V30 30 H 1.456966 2.731919 -3.002463 0 M V30 31 H 3.357879 4.051056 -1.981343 0 M V30 32 H 5.147891 3.008056 -0.385981 0 M V30 33 H 5.712209 0.981071 1.105473 0 M V30 34 H 4.652401 -0.384295 0.986854 0 M V30 35 H -3.220853 0.047951 1.850261 0 M V30 36 H -2.237419 -0.748347 3.126644 0 M V30 37 H -3.310965 2.156275 -0.294995 0 M V30 38 H -5.751490 1.712512 -1.070736 0 M V30 39 H -6.537736 -0.610089 -1.373888 0 M V30 40 H -4.850569 -2.463258 -1.196884 0 M V30 41 H -1.451088 -1.991804 -0.499076 0 M V30 42 H -2.723282 -3.008684 -1.180016 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 14 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 27 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 9 10 M V30 14 1 9 30 M V30 15 1 10 11 M V30 16 1 10 31 M V30 17 1 11 12 M V30 18 1 11 32 M V30 19 1 12 13 M V30 20 1 13 33 M V30 21 1 13 34 M V30 22 1 14 15 M V30 23 1 14 17 M V30 24 1 15 16 M V30 25 1 17 18 M V30 26 1 17 19 M V30 27 1 18 35 M V30 28 1 18 36 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 20 25 M V30 32 1 21 22 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 38 M V30 36 1 23 24 M V30 37 1 23 39 M V30 38 1 24 25 M V30 39 1 24 40 M V30 40 1 25 26 M V30 41 1 26 41 M V30 42 1 26 42 M V30 END BOND M V30 END CTAB M END [\V3000]

6b1b3c0b68fe9ae5fa64080b747b2831afe04f1b43a097a55b4b8958e21636be

[H]C1C([H])C([H])C(C([H])([H])C2([H])NC(O)C3SC4C([H])C([H])C(OC([H])([H])[H])C([H])C4C3N([H])([H])C2([H])[H])C([H])C1[H]

[XYZ] 42 H18 C19 S1 N2 O2 C 6.498 -1.214 -1.555 O 5.222 -0.615 -1.680 C 4.410 -0.486 -0.597 C 4.759 -0.920 0.693 C 3.882 -0.757 1.751 C 2.648 -0.157 1.530 S 1.390 0.170 2.681 C 0.370 0.868 1.473 C 0.985 0.859 0.258 C 2.292 0.280 0.236 C 3.179 0.114 -0.832 N 0.417 1.395 -0.982 C -0.765 2.277 -0.780 C -1.957 1.539 -0.121 C -2.058 0.061 -0.584 C -3.455 -0.476 -0.375 C -4.035 -0.458 0.891 C -5.317 -0.952 1.078 C -6.031 -1.469 0.006 C -5.460 -1.485 -1.259 C -4.177 -0.988 -1.449 N -1.974 1.674 1.301 C -0.965 1.368 2.076 O -0.943 1.424 3.305 H 7.140 -0.652 -0.866 H 6.941 -1.197 -2.552 H 6.421 -2.253 -1.213 H 5.719 -1.387 0.872 H 4.159 -1.093 2.743 H 2.925 0.440 -1.835 H 1.145 1.921 -1.463 H 0.141 0.617 -1.581 H -0.451 3.109 -0.147 H -1.032 2.653 -1.772 H -2.851 2.061 -0.493 H -1.799 -0.011 -1.648 H -1.345 -0.543 -0.015 H -3.484 -0.038 1.725 H -5.762 -0.931 2.067 H -7.033 -1.857 0.153 H -6.013 -1.885 -2.102 H -3.736 -1.004 -2.441[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 6.4980 -1.2143 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -0.6149 -1.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 -0.4859 -0.5968 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7589 -0.9201 0.6929 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8825 -0.7566 1.7512 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6477 -0.1567 1.5298 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3903 0.1700 2.6809 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 0.8684 1.4731 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9845 0.8593 0.2578 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2921 0.2796 0.2361 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1789 0.1136 -0.8317 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4172 1.3951 -0.9817 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7651 2.2772 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 1.5389 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 0.0613 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 -0.4762 -0.3750 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0350 -0.4583 0.8914 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3169 -0.9516 1.0781 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.0314 -1.4694 0.0055 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4596 -1.4854 -1.2589 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1770 -0.9884 -1.4489 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9743 1.6738 1.3006 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.9654 1.3683 2.0759 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9434 1.4236 3.3054 O 0 0 0 0 0 1 0 0 0 0 0 0 7.1397 -0.6517 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9414 -1.1974 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4215 -2.2532 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7185 -1.3874 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 -1.0933 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 0.4396 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 1.9206 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 0.6167 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4513 3.1094 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 2.6534 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 2.0612 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 -0.0111 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -0.5432 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -0.0379 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7620 -0.9314 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0333 -1.8572 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0127 -1.8845 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 -1.0039 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 30 1 0 12 13 1 0 12 31 1 0 12 32 1 0 13 14 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 22 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 38 1 0 18 19 1 0 18 39 1 0 19 20 1 0 19 40 1 0 20 21 1 0 20 41 1 0 21 42 1 0 22 23 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.498010 -1.214270 -1.554939 0 M V30 2 O 5.222064 -0.614944 -1.680408 0 M V30 3 C 4.410305 -0.485864 -0.596812 0 VAL=3 M V30 4 C 4.758868 -0.920148 0.692880 0 VAL=3 M V30 5 C 3.882455 -0.756597 1.751208 0 VAL=3 M V30 6 C 2.647711 -0.156707 1.529785 0 VAL=3 M V30 7 S 1.390294 0.170028 2.680901 0 M V30 8 C 0.369905 0.868398 1.473077 0 VAL=3 M V30 9 C 0.984534 0.859322 0.257815 0 VAL=3 M V30 10 C 2.292052 0.279577 0.236117 0 VAL=3 M V30 11 C 3.178931 0.113615 -0.831708 0 VAL=3 M V30 12 N 0.417161 1.395075 -0.981739 0 VAL=4 M V30 13 C -0.765074 2.277203 -0.780427 0 M V30 14 C -1.957109 1.538854 -0.120724 0 M V30 15 C -2.058020 0.061343 -0.583867 0 M V30 16 C -3.454573 -0.476158 -0.375034 0 VAL=3 M V30 17 C -4.034985 -0.458336 0.891438 0 VAL=3 M V30 18 C -5.316945 -0.951591 1.078062 0 VAL=3 M V30 19 C -6.031439 -1.469408 0.005506 0 VAL=3 M V30 20 C -5.459631 -1.485377 -1.258859 0 VAL=3 M V30 21 C -4.177007 -0.988379 -1.448903 0 VAL=3 M V30 22 N -1.974335 1.673831 1.300620 0 VAL=2 M V30 23 C -0.965351 1.368262 2.075904 0 VAL=3 M V30 24 O -0.943399 1.423550 3.305391 0 VAL=1 M V30 25 H 7.139684 -0.651721 -0.866432 0 M V30 26 H 6.941420 -1.197360 -2.552175 0 M V30 27 H 6.421467 -2.253214 -1.212893 0 M V30 28 H 5.718541 -1.387367 0.871513 0 M V30 29 H 4.158914 -1.093279 2.743326 0 M V30 30 H 2.925126 0.439574 -1.834531 0 M V30 31 H 1.145388 1.920573 -1.462671 0 M V30 32 H 0.140813 0.616690 -1.581240 0 M V30 33 H -0.451267 3.109362 -0.146828 0 M V30 34 H -1.032427 2.653410 -1.771658 0 M V30 35 H -2.850692 2.061243 -0.493220 0 M V30 36 H -1.798556 -0.011125 -1.648188 0 M V30 37 H -1.345027 -0.543205 -0.014737 0 M V30 38 H -3.483663 -0.037881 1.724785 0 M V30 39 H -5.762006 -0.931373 2.066634 0 M V30 40 H -7.033295 -1.857210 0.153369 0 M V30 41 H -6.012742 -1.884534 -2.102375 0 M V30 42 H -3.736102 -1.003865 -2.441260 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 30 M V30 21 1 12 13 M V30 22 1 12 31 M V30 23 1 12 32 M V30 24 1 13 14 M V30 25 1 13 33 M V30 26 1 13 34 M V30 27 1 14 15 M V30 28 1 14 22 M V30 29 1 14 35 M V30 30 1 15 16 M V30 31 1 15 36 M V30 32 1 15 37 M V30 33 1 16 17 M V30 34 1 16 21 M V30 35 1 17 18 M V30 36 1 17 38 M V30 37 1 18 19 M V30 38 1 18 39 M V30 39 1 19 20 M V30 40 1 19 40 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 42 M V30 44 1 22 23 M V30 45 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

58086a530c8a86b8f4625d197fe73a4974bddc2c1255546ee1f0f0ca23c3ee7e

[H]C1C([H])C([H])C(C([H])([H])C2([H])NC(O)C3SC4C([H])C([H])C(OC([H])([H])[H])C([H])C4C3N([H])([H])C2([H])[H])C([H])C1[H]

[XYZ] 42 H18 C19 S1 N2 O2 C 6.439 -1.639 -1.431 O 5.656 -0.495 -1.371 C 4.595 -0.547 -0.447 C 4.647 -1.243 0.719 C 3.718 -1.103 1.681 C 2.588 -0.286 1.425 S 1.258 0.114 2.505 C 0.496 1.197 1.330 C 1.067 1.086 0.140 C 2.447 0.378 0.181 C 3.516 0.250 -0.759 N 0.456 1.901 -1.042 C -0.915 2.569 -0.810 C -2.068 1.918 -0.118 C -2.326 0.450 -0.668 C -3.605 -0.432 -0.436 C -4.024 -0.800 0.917 C -5.173 -1.513 1.173 C -6.099 -1.861 0.209 C -5.619 -1.753 -1.120 C -4.410 -0.999 -1.334 N -2.012 1.956 1.367 C -0.881 1.569 1.949 O -0.736 1.408 3.177 H 7.087 -1.823 -0.612 H 6.879 -1.600 -2.417 H 5.848 -2.551 -1.498 H 5.470 -1.939 0.876 H 3.877 -1.522 2.687 H 3.571 1.035 -1.533 H 1.056 2.624 -1.328 H 0.440 1.057 -1.619 H -0.674 3.408 -0.207 H -1.111 2.735 -1.845 H -2.903 2.590 -0.383 H -2.044 0.492 -1.760 H -1.487 -0.114 -0.208 H -3.348 -0.611 1.752 H -5.243 -1.968 2.168 H -6.993 -2.409 0.464 H -6.229 -2.277 -1.987 H -4.226 -0.898 -2.384[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 6.4387 -1.6388 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 -0.4948 -1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 -0.5469 -0.4474 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6475 -1.2433 0.7190 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7176 -1.1035 1.6807 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5883 -0.2855 1.4252 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2584 0.1138 2.5048 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 1.1972 1.3304 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0665 1.0856 0.1402 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4474 0.3782 0.1811 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5162 0.2502 -0.7587 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4557 1.9005 -1.0424 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.9149 2.5689 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 1.9176 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 0.4500 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 -0.4321 -0.4359 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0244 -0.8002 0.9171 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1727 -1.5132 1.1728 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.0990 -1.8606 0.2093 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6191 -1.7534 -1.1202 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4104 -0.9988 -1.3342 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0123 1.9561 1.3674 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.8812 1.5692 1.9488 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7360 1.4077 3.1771 O 0 0 0 0 0 1 0 0 0 0 0 0 7.0868 -1.8231 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8789 -1.6001 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 -2.5511 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 -1.9386 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 -1.5223 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 1.0348 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 2.6243 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 1.0570 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 3.4078 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 2.7353 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 2.5904 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 0.4919 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 -0.1141 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.6107 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2435 -1.9685 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9925 -2.4092 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2294 -2.2773 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 -0.8975 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 30 1 0 12 13 1 0 12 31 1 0 12 32 1 0 13 14 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 22 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 38 1 0 18 19 1 0 18 39 1 0 19 20 1 0 19 40 1 0 20 21 1 0 20 41 1 0 21 42 1 0 22 23 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.438744 -1.638836 -1.430609 0 M V30 2 O 5.656478 -0.494771 -1.371196 0 M V30 3 C 4.594710 -0.546869 -0.447382 0 VAL=3 M V30 4 C 4.647457 -1.243254 0.718962 0 VAL=3 M V30 5 C 3.717590 -1.103466 1.680736 0 VAL=3 M V30 6 C 2.588314 -0.285506 1.425151 0 VAL=3 M V30 7 S 1.258382 0.113771 2.504817 0 M V30 8 C 0.496115 1.197189 1.330371 0 VAL=3 M V30 9 C 1.066507 1.085645 0.140175 0 VAL=3 M V30 10 C 2.447352 0.378197 0.181134 0 VAL=3 M V30 11 C 3.516190 0.250220 -0.758717 0 VAL=3 M V30 12 N 0.455677 1.900505 -1.042445 0 VAL=4 M V30 13 C -0.914935 2.568884 -0.810210 0 M V30 14 C -2.067773 1.917611 -0.118352 0 M V30 15 C -2.325637 0.450032 -0.668033 0 M V30 16 C -3.604917 -0.432146 -0.435946 0 VAL=3 M V30 17 C -4.024356 -0.800161 0.917082 0 VAL=3 M V30 18 C -5.172653 -1.513170 1.172806 0 VAL=3 M V30 19 C -6.099038 -1.860560 0.209329 0 VAL=3 M V30 20 C -5.619132 -1.753436 -1.120218 0 VAL=3 M V30 21 C -4.410409 -0.998818 -1.334218 0 VAL=3 M V30 22 N -2.012289 1.956083 1.367400 0 VAL=2 M V30 23 C -0.881215 1.569154 1.948772 0 VAL=3 M V30 24 O -0.736035 1.407701 3.177131 0 VAL=1 M V30 25 H 7.086844 -1.823138 -0.611788 0 M V30 26 H 6.878874 -1.600091 -2.416658 0 M V30 27 H 5.848388 -2.551077 -1.497734 0 M V30 28 H 5.469800 -1.938628 0.875507 0 M V30 29 H 3.876850 -1.522343 2.686867 0 M V30 30 H 3.571122 1.034794 -1.533401 0 M V30 31 H 1.055539 2.624316 -1.327514 0 M V30 32 H 0.440274 1.056955 -1.619007 0 M V30 33 H -0.674277 3.407785 -0.206982 0 M V30 34 H -1.110861 2.735254 -1.845037 0 M V30 35 H -2.902913 2.590368 -0.383290 0 M V30 36 H -2.043698 0.491941 -1.759794 0 M V30 37 H -1.487389 -0.114133 -0.208207 0 M V30 38 H -3.348095 -0.610744 1.752406 0 M V30 39 H -5.243497 -1.968499 2.167503 0 M V30 40 H -6.992503 -2.409171 0.464163 0 M V30 41 H -6.229429 -2.277264 -1.987198 0 M V30 42 H -4.225728 -0.897532 -2.383720 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 30 M V30 21 1 12 13 M V30 22 1 12 31 M V30 23 1 12 32 M V30 24 1 13 14 M V30 25 1 13 33 M V30 26 1 13 34 M V30 27 1 14 15 M V30 28 1 14 22 M V30 29 1 14 35 M V30 30 1 15 16 M V30 31 1 15 36 M V30 32 1 15 37 M V30 33 1 16 17 M V30 34 1 16 21 M V30 35 1 17 18 M V30 36 1 17 38 M V30 37 1 18 19 M V30 38 1 18 39 M V30 39 1 19 20 M V30 40 1 19 40 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 42 M V30 44 1 22 23 M V30 45 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

d9e32aa76579db46a4c1df92c17290c473edfeecd0eeb971e8f51687fe74eb1e

[H]C1C([H])C([H])C(C([H])([H])C([H])(NCO)C([H])([H])N([H])([H])C2CSC3C([H])C([H])C(OC([H])([H])[H])C([H])C32)C([H])C1[H]

[XYZ] 42 H18 C19 S1 N2 O2 C 6.135 -1.694 -1.622 O 4.862 -1.171 -1.776 C 4.338 -0.674 -0.644 C 4.852 -0.738 0.668 C 4.034 -0.262 1.643 C 2.672 0.053 1.545 S 1.493 0.556 2.676 C 0.439 1.209 1.475 C 0.997 1.016 0.266 C 2.189 0.269 0.249 C 2.972 -0.134 -0.804 N 0.416 1.498 -0.980 C -0.754 2.301 -0.626 C -1.939 1.442 -0.026 C -1.867 -0.100 -0.095 C -3.328 -0.502 -0.193 C -3.965 -1.259 0.800 C -5.192 -1.822 0.697 C -5.871 -1.651 -0.499 C -5.331 -0.848 -1.460 C -4.063 -0.247 -1.371 N -2.128 1.504 1.413 C -1.132 1.494 2.250 O -0.951 1.481 3.427 H 6.816 -0.869 -1.504 H 6.354 -2.141 -2.606 H 6.141 -2.473 -0.888 H 5.848 -1.070 0.859 H 4.520 -0.299 2.668 H 2.674 0.068 -1.853 H 1.120 2.062 -1.486 H 0.144 0.669 -1.587 H -0.425 3.137 0.005 H -1.054 2.894 -1.459 H -2.859 1.827 -0.480 H -1.330 -0.572 -0.955 H -1.522 -0.579 0.796 H -3.346 -1.543 1.644 H -5.459 -2.348 1.621 H -6.828 -2.244 -0.478 H -5.959 -0.666 -2.306 H -3.616 0.458 -2.192[\XYZ]

[V2000] ChemNLP 3D 42 44 0 0 0 0 0 0 0 0999 V2000 6.1354 -1.6935 -1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 -1.1711 -1.7763 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3384 -0.6743 -0.6440 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8516 -0.7381 0.6684 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0340 -0.2624 1.6435 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6724 0.0531 1.5455 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4932 0.5564 2.6760 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 1.2091 1.4749 C 0 0 0 0 0 2 0 0 0 0 0 0 0.9970 1.0163 0.2665 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1895 0.2685 0.2488 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9718 -0.1344 -0.8043 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4158 1.4983 -0.9798 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7537 2.3014 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 1.4423 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 -0.1004 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 -0.5018 -0.1928 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9652 -1.2594 0.8002 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1919 -1.8221 0.6972 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8708 -1.6511 -0.4988 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3310 -0.8476 -1.4595 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0634 -0.2473 -1.3710 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1279 1.5040 1.4131 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1324 1.4935 2.2497 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.9510 1.4808 3.4270 O 0 0 0 0 0 1 0 0 0 0 0 0 6.8163 -0.8692 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 -2.1407 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1412 -2.4731 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 -1.0703 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -0.2987 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 0.0685 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 2.0622 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1442 0.6691 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 3.1367 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 2.8939 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 1.8271 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 -0.5715 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 -0.5789 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -1.5428 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 -2.3479 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8281 -2.2439 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9594 -0.6659 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 0.4581 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 30 1 0 12 13 1 0 12 31 1 0 12 32 1 0 13 14 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 22 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 38 1 0 18 19 1 0 18 39 1 0 19 20 1 0 19 40 1 0 20 21 1 0 20 41 1 0 21 42 1 0 22 23 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 44 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.135448 -1.693517 -1.621872 0 M V30 2 O 4.861901 -1.171056 -1.776262 0 M V30 3 C 4.338368 -0.674323 -0.643977 0 VAL=3 M V30 4 C 4.851629 -0.738129 0.668432 0 VAL=3 M V30 5 C 4.033961 -0.262390 1.643466 0 VAL=3 M V30 6 C 2.672431 0.053053 1.545453 0 VAL=3 M V30 7 S 1.493239 0.556353 2.676049 0 M V30 8 C 0.439296 1.209092 1.474876 0 VAL=2 M V30 9 C 0.996993 1.016343 0.266459 0 VAL=3 M V30 10 C 2.189479 0.268501 0.248844 0 VAL=3 M V30 11 C 2.971840 -0.134389 -0.804262 0 VAL=3 M V30 12 N 0.415821 1.498334 -0.979802 0 VAL=4 M V30 13 C -0.753671 2.301392 -0.626111 0 M V30 14 C -1.938859 1.442333 -0.026110 0 M V30 15 C -1.867307 -0.100413 -0.095346 0 M V30 16 C -3.327851 -0.501832 -0.192831 0 VAL=3 M V30 17 C -3.965172 -1.259355 0.800199 0 VAL=3 M V30 18 C -5.191901 -1.822104 0.697233 0 VAL=3 M V30 19 C -5.870840 -1.651131 -0.498841 0 VAL=3 M V30 20 C -5.330979 -0.847582 -1.459508 0 VAL=3 M V30 21 C -4.063401 -0.247263 -1.371028 0 VAL=3 M V30 22 N -2.127872 1.503985 1.413076 0 VAL=2 M V30 23 C -1.132414 1.493505 2.249687 0 VAL=2 M V30 24 O -0.950972 1.480832 3.426992 0 VAL=1 M V30 25 H 6.816317 -0.869242 -1.503838 0 M V30 26 H 6.354252 -2.140686 -2.606141 0 M V30 27 H 6.141157 -2.473130 -0.887918 0 M V30 28 H 5.847884 -1.070265 0.858780 0 M V30 29 H 4.520293 -0.298724 2.667935 0 M V30 30 H 2.673769 0.068471 -1.852773 0 M V30 31 H 1.119620 2.062246 -1.485821 0 M V30 32 H 0.144181 0.669117 -1.586924 0 M V30 33 H -0.425144 3.136720 0.004900 0 M V30 34 H -1.053710 2.893887 -1.458542 0 M V30 35 H -2.859344 1.827148 -0.479528 0 M V30 36 H -1.330356 -0.571526 -0.954543 0 M V30 37 H -1.521523 -0.578888 0.796235 0 M V30 38 H -3.345762 -1.542780 1.644426 0 M V30 39 H -5.458656 -2.347910 1.621379 0 M V30 40 H -6.828095 -2.243931 -0.478394 0 M V30 41 H -5.959395 -0.665851 -2.306210 0 M V30 42 H -3.616035 0.458145 -2.192060 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 9 10 M V30 17 1 9 12 M V30 18 1 10 11 M V30 19 1 11 30 M V30 20 1 12 13 M V30 21 1 12 31 M V30 22 1 12 32 M V30 23 1 13 14 M V30 24 1 13 33 M V30 25 1 13 34 M V30 26 1 14 15 M V30 27 1 14 22 M V30 28 1 14 35 M V30 29 1 15 16 M V30 30 1 15 36 M V30 31 1 15 37 M V30 32 1 16 17 M V30 33 1 16 21 M V30 34 1 17 18 M V30 35 1 17 38 M V30 36 1 18 19 M V30 37 1 18 39 M V30 38 1 19 20 M V30 39 1 19 40 M V30 40 1 20 21 M V30 41 1 20 41 M V30 42 1 21 42 M V30 43 1 22 23 M V30 44 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

c35d149f34a067e174d757093854bd1ed2036911411686900e38b064e6504abe

[H]C1C([H])C([H])C(C([H])([H])C2([H])NC(O)C3SC4C([H])C([H])C(OC([H])([H])[H])C([H])C4C3N([H])([H])C2([H])[H])C([H])C1[H]

[XYZ] 42 H18 C19 S1 N2 O2 C 6.089 -1.829 -1.668 O 5.044 -0.881 -1.716 C 4.342 -0.637 -0.540 C 4.652 -1.062 0.821 C 3.868 -0.716 1.873 C 2.660 0.020 1.600 S 1.369 0.445 2.656 C 0.352 1.175 1.465 C 1.142 1.219 0.266 C 2.380 0.503 0.317 C 3.193 0.172 -0.748 N 0.554 1.727 -1.045 C -0.866 2.492 -0.924 C -2.130 1.666 -0.133 C -1.943 0.187 -0.479 C -3.254 -0.484 -0.275 C -3.642 -1.086 0.899 C -4.894 -1.668 1.054 C -5.808 -1.608 0.061 C -5.308 -1.157 -1.161 C -4.095 -0.512 -1.341 N -2.100 1.737 1.185 C -1.120 1.302 1.954 O -1.340 0.944 3.096 H 6.956 -1.460 -1.124 H 6.360 -2.016 -2.658 H 5.684 -2.692 -1.307 H 5.619 -1.514 0.932 H 4.164 -0.982 2.898 H 3.130 0.554 -1.779 H 1.207 2.281 -1.530 H 0.419 0.891 -1.577 H -0.696 3.395 -0.247 H -1.280 2.767 -1.872 H -3.053 1.979 -0.590 H -1.714 -0.125 -1.464 H -1.158 -0.316 0.160 H -3.020 -1.034 1.802 H -5.066 -2.260 2.018 H -6.737 -2.192 0.114 H -6.042 -1.089 -2.000 H -3.784 -0.343 -2.346[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 6.0893 -1.8285 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 -0.8814 -1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -0.6367 -0.5401 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6525 -1.0619 0.8206 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8684 -0.7161 1.8725 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6598 0.0199 1.5998 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3689 0.4453 2.6559 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 1.1746 1.4653 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1418 1.2188 0.2662 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3798 0.5030 0.3171 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1934 0.1720 -0.7475 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5544 1.7270 -1.0452 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.8662 2.4924 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 1.6658 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 0.1874 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -0.4837 -0.2749 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6415 -1.0859 0.8988 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8938 -1.6678 1.0544 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8082 -1.6076 0.0613 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3081 -1.1571 -1.1611 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0946 -0.5124 -1.3406 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1004 1.7374 1.1852 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1198 1.3015 1.9539 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3400 0.9441 3.0957 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9557 -1.4599 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 -2.0163 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -2.6922 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 -1.5138 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 -0.9821 2.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 0.5544 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 2.2806 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 0.8910 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 3.3947 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 2.7669 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 1.9793 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -0.1248 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -0.3160 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -1.0345 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0656 -2.2600 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 -2.1923 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0416 -1.0886 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7840 -0.3426 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 30 1 0 12 13 1 0 12 31 1 0 12 32 1 0 13 14 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 22 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 38 1 0 18 19 1 0 18 39 1 0 19 20 1 0 19 40 1 0 20 21 1 0 20 41 1 0 21 42 1 0 22 23 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.089331 -1.828506 -1.668177 0 M V30 2 O 5.044345 -0.881367 -1.715755 0 M V30 3 C 4.342096 -0.636740 -0.540132 0 VAL=3 M V30 4 C 4.652456 -1.061924 0.820625 0 VAL=3 M V30 5 C 3.868362 -0.716116 1.872534 0 VAL=3 M V30 6 C 2.659790 0.019877 1.599825 0 VAL=3 M V30 7 S 1.368902 0.445320 2.655943 0 M V30 8 C 0.351913 1.174643 1.465313 0 VAL=3 M V30 9 C 1.141780 1.218828 0.266241 0 VAL=3 M V30 10 C 2.379795 0.503021 0.317094 0 VAL=3 M V30 11 C 3.193400 0.171997 -0.747537 0 VAL=3 M V30 12 N 0.554386 1.727012 -1.045186 0 VAL=4 M V30 13 C -0.866183 2.492365 -0.923526 0 M V30 14 C -2.129775 1.665836 -0.133151 0 M V30 15 C -1.943032 0.187368 -0.478769 0 M V30 16 C -3.254005 -0.483713 -0.274871 0 VAL=3 M V30 17 C -3.641505 -1.085860 0.898756 0 VAL=3 M V30 18 C -4.893806 -1.667809 1.054386 0 VAL=3 M V30 19 C -5.808242 -1.607613 0.061252 0 VAL=3 M V30 20 C -5.308104 -1.157115 -1.161109 0 VAL=3 M V30 21 C -4.094574 -0.512373 -1.340588 0 VAL=3 M V30 22 N -2.100404 1.737423 1.185217 0 VAL=2 M V30 23 C -1.119833 1.301544 1.953878 0 VAL=3 M V30 24 O -1.340047 0.944129 3.095723 0 VAL=1 M V30 25 H 6.955717 -1.459858 -1.123864 0 M V30 26 H 6.360044 -2.016314 -2.658307 0 M V30 27 H 5.684426 -2.692230 -1.306739 0 M V30 28 H 5.618539 -1.513830 0.932430 0 M V30 29 H 4.164196 -0.982075 2.897838 0 M V30 30 H 3.129959 0.554360 -1.778983 0 M V30 31 H 1.207462 2.280638 -1.530258 0 M V30 32 H 0.418699 0.891045 -1.576650 0 M V30 33 H -0.695787 3.394689 -0.246624 0 M V30 34 H -1.279888 2.766875 -1.871709 0 M V30 35 H -3.052963 1.979266 -0.590069 0 M V30 36 H -1.714039 -0.124803 -1.463679 0 M V30 37 H -1.158011 -0.316009 0.159968 0 M V30 38 H -3.020020 -1.034459 1.802355 0 M V30 39 H -5.065608 -2.259977 2.018258 0 M V30 40 H -6.736917 -2.192297 0.113540 0 M V30 41 H -6.041627 -1.088592 -1.999680 0 M V30 42 H -3.784039 -0.342645 -2.345682 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 30 M V30 21 1 12 13 M V30 22 1 12 31 M V30 23 1 12 32 M V30 24 1 13 14 M V30 25 1 13 33 M V30 26 1 13 34 M V30 27 1 14 15 M V30 28 1 14 22 M V30 29 1 14 35 M V30 30 1 15 16 M V30 31 1 15 36 M V30 32 1 15 37 M V30 33 1 16 17 M V30 34 1 16 21 M V30 35 1 17 18 M V30 36 1 17 38 M V30 37 1 18 19 M V30 38 1 18 39 M V30 39 1 19 20 M V30 40 1 19 40 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 42 M V30 44 1 22 23 M V30 45 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

285a4b90965b92ee230721d69925fe95b345d686a2a790c205559f3124c31431

[H]C1C([H])C([H])C(C([H])([H])C2([H])NC(O)C3SC4C([H])C([H])C(OC([H])([H])[H])C([H])C4C3N([H])([H])C2([H])[H])C([H])C1[H]

[XYZ] 42 H18 C19 S1 N2 O2 C 6.560 -1.008 -1.635 O 5.135 -0.757 -1.752 C 4.462 -0.410 -0.622 C 4.934 -0.764 0.670 C 4.076 -0.695 1.750 C 2.816 -0.105 1.632 S 1.563 0.221 2.772 C 0.448 0.853 1.539 C 1.043 0.743 0.324 C 2.371 0.221 0.312 C 3.171 0.084 -0.785 N 0.376 1.209 -0.944 C -0.746 2.167 -0.707 C -1.952 1.439 -0.017 C -2.206 0.000 -0.619 C -3.650 -0.500 -0.430 C -4.350 -0.281 0.821 C -5.684 -0.718 0.869 C -6.228 -1.438 -0.181 C -5.577 -1.583 -1.374 C -4.293 -1.048 -1.512 N -1.945 1.460 1.372 C -0.855 1.319 2.139 O -0.766 1.550 3.351 H 7.125 -0.084 -1.194 H 6.824 -1.194 -2.735 H 6.716 -1.901 -0.922 H 5.955 -1.088 0.800 H 4.352 -0.909 2.799 H 2.814 0.285 -1.823 H 1.045 1.664 -1.574 H -0.042 0.380 -1.368 H -0.373 3.032 -0.147 H -1.069 2.460 -1.752 H -2.787 2.199 -0.291 H -1.933 -0.104 -1.664 H -1.493 -0.662 -0.126 H -3.862 0.265 1.611 H -6.265 -0.600 1.792 H -7.245 -1.771 -0.030 H -6.103 -2.092 -2.221 H -3.838 -0.985 -2.537[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 6.5598 -1.0079 -1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 -0.7572 -1.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 -0.4098 -0.6224 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9337 -0.7644 0.6700 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0756 -0.6951 1.7504 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8157 -0.1054 1.6318 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5634 0.2211 2.7717 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 0.8533 1.5395 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0428 0.7435 0.3238 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3712 0.2214 0.3125 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1708 0.0841 -0.7851 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3757 1.2085 -0.9440 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7461 2.1672 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 1.4385 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 0.0001 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6496 -0.4998 -0.4298 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3498 -0.2811 0.8209 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6838 -0.7184 0.8691 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.2276 -1.4379 -0.1813 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5772 -1.5827 -1.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2929 -1.0483 -1.5121 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9446 1.4602 1.3721 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.8551 1.3189 2.1391 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7660 1.5498 3.3509 O 0 0 0 0 0 1 0 0 0 0 0 0 7.1247 -0.0838 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 -1.1939 -2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 -1.9012 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 -1.0880 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -0.9085 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 0.2848 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 1.6642 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 0.3796 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 3.0321 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 2.4601 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7867 2.1986 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 -0.1039 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -0.6617 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 0.2653 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2649 -0.5999 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2445 -1.7708 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1030 -2.0920 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8383 -0.9853 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 30 1 0 12 13 1 0 12 31 1 0 12 32 1 0 13 14 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 22 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 38 1 0 18 19 1 0 18 39 1 0 19 20 1 0 19 40 1 0 20 21 1 0 20 41 1 0 21 42 1 0 22 23 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.559787 -1.007900 -1.635318 0 M V30 2 O 5.135358 -0.757217 -1.752314 0 M V30 3 C 4.462123 -0.409786 -0.622364 0 VAL=3 M V30 4 C 4.933668 -0.764352 0.670038 0 VAL=3 M V30 5 C 4.075583 -0.695123 1.750353 0 VAL=3 M V30 6 C 2.815665 -0.105447 1.631774 0 VAL=3 M V30 7 S 1.563363 0.221064 2.771675 0 M V30 8 C 0.448230 0.853342 1.539451 0 VAL=3 M V30 9 C 1.042826 0.743486 0.323819 0 VAL=3 M V30 10 C 2.371228 0.221354 0.312460 0 VAL=3 M V30 11 C 3.170839 0.084055 -0.785086 0 VAL=3 M V30 12 N 0.375731 1.208520 -0.943973 0 VAL=4 M V30 13 C -0.746103 2.167150 -0.706773 0 M V30 14 C -1.951667 1.438531 -0.017226 0 M V30 15 C -2.206463 0.000084 -0.618984 0 M V30 16 C -3.649649 -0.499755 -0.429775 0 VAL=3 M V30 17 C -4.349838 -0.281081 0.820881 0 VAL=3 M V30 18 C -5.683806 -0.718397 0.869084 0 VAL=3 M V30 19 C -6.227597 -1.437877 -0.181268 0 VAL=3 M V30 20 C -5.577212 -1.582732 -1.374000 0 VAL=3 M V30 21 C -4.292855 -1.048324 -1.512070 0 VAL=3 M V30 22 N -1.944604 1.460177 1.372145 0 VAL=2 M V30 23 C -0.855092 1.318914 2.139083 0 VAL=3 M V30 24 O -0.766013 1.549759 3.350888 0 VAL=1 M V30 25 H 7.124712 -0.083794 -1.193951 0 M V30 26 H 6.823693 -1.193885 -2.735134 0 M V30 27 H 6.715573 -1.901174 -0.922094 0 M V30 28 H 5.955430 -1.088019 0.800374 0 M V30 29 H 4.352124 -0.908505 2.798962 0 M V30 30 H 2.813539 0.284789 -1.822942 0 M V30 31 H 1.045047 1.664233 -1.573502 0 M V30 32 H -0.042374 0.379628 -1.368042 0 M V30 33 H -0.373258 3.032057 -0.146767 0 M V30 34 H -1.069250 2.460123 -1.752407 0 M V30 35 H -2.786664 2.198627 -0.291000 0 M V30 36 H -1.932610 -0.103923 -1.664346 0 M V30 37 H -1.493306 -0.661713 -0.125865 0 M V30 38 H -3.862130 0.265296 1.611367 0 M V30 39 H -6.264925 -0.599880 1.792182 0 M V30 40 H -7.244528 -1.770817 -0.030214 0 M V30 41 H -6.102992 -2.092030 -2.220915 0 M V30 42 H -3.838292 -0.985320 -2.536653 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 30 M V30 21 1 12 13 M V30 22 1 12 31 M V30 23 1 12 32 M V30 24 1 13 14 M V30 25 1 13 33 M V30 26 1 13 34 M V30 27 1 14 15 M V30 28 1 14 22 M V30 29 1 14 35 M V30 30 1 15 16 M V30 31 1 15 36 M V30 32 1 15 37 M V30 33 1 16 17 M V30 34 1 16 21 M V30 35 1 17 18 M V30 36 1 17 38 M V30 37 1 18 19 M V30 38 1 18 39 M V30 39 1 19 20 M V30 40 1 19 40 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 42 M V30 44 1 22 23 M V30 45 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]