kjappelbaum/chemnlp-orbnet-denali · Datasets at Hugging Face

id stringlengths 64 64	smiles stringlengths 1 171	xyz stringlengths 36 1.1k	mol2000 stringlengths 160 4.08k	mol3000 stringlengths 222 3.06k	charge int64 -8 6	dft_energy float64 -21,127.45 0	xtb1_energy float64 -147.55 0.24 ⌀
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]	1	-1,175.708425	-60.664158
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]	1	-1,175.568215	-60.53905
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]	1	-1,175.598378	-60.567965
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]	1	-1,175.610295	-60.58038
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]	1	-1,175.65962	-60.622829
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]	1	-1,175.640517	-60.603279
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]	1	-1,175.699772	-60.655561
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]	1	-1,175.707121	-60.66391
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]	1	-1,175.603397	-60.570158
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]	1	-1,175.612816	-60.583987
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]	1	-1,175.571412	-60.549059
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]	1	-1,175.68848	-60.646092
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]	1	-1,175.610085	-60.578305
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]	1	-1,175.629534	-60.596129
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]	2	-1,541.481425	-74.632904
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]	2	-1,541.354843	-74.518341
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]	2	-1,541.405277	-74.560233
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]	2	-1,541.365449	-74.531379
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]	2	-1,541.461365	-74.614233
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]	2	-1,541.391382	-74.544005
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]	2	-1,541.43831	-74.595002
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]	2	-1,541.471281	-74.623651
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]	2	-1,541.382506	-74.547844
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]	2	-1,541.388872	-74.54357
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]	2	-1,541.397102	-74.553747
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]	2	-1,541.413685	-74.571819
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]	2	-1,541.465692	-74.618566

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]

1

-1,175.708425

-60.664158

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]

1

-1,175.568215

-60.53905

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]

1

-1,175.598378

-60.567965

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]

1

-1,175.610295

-60.58038

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]

1

-1,175.65962

-60.622829

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]

1

-1,175.640517

-60.603279

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]

1

-1,175.699772

-60.655561

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]

1

-1,175.707121

-60.66391

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]

1

-1,175.603397

-60.570158

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]

1

-1,175.612816

-60.583987

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]

1

-1,175.571412

-60.549059

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]

1

-1,175.68848

-60.646092

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]

1

-1,175.610085

-60.578305

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]

1

-1,175.629534

-60.596129

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]

2

-1,541.481425

-74.632904

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]

2

-1,541.354843

-74.518341

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]

2

-1,541.405277

-74.560233

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]

2

-1,541.365449

-74.531379

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]

2

-1,541.461365

-74.614233

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]

2

-1,541.391382

-74.544005

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]

2

-1,541.43831

-74.595002

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]

2

-1,541.471281

-74.623651

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]

2

-1,541.382506

-74.547844

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]

2

-1,541.388872

-74.54357

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]

2

-1,541.397102

-74.553747

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]

2

-1,541.413685

-74.571819

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]

2

-1,541.465692

-74.618566

Datasets:

kjappelbaum
/

chemnlp-orbnet-denali

Dataset Card for "chemnlp-orbnet-denali"