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...	[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 ...	[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 ...	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 -...	[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 ...	[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...	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...	[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 ...	[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 ...	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 -...	[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 ...	[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...	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...	[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 ...	[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 ...	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...	[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 ...	[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 ...	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...	[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 ...	[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 ...	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....	[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 ...	[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 ...	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 2.23...	[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 ...	[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 ...	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....	[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 ...	[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 ...	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 1.9...	[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 ...	[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 ...	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....	[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 ...	[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 ...	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...	[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 ...	[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 ...	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...	[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 ...	[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 ...	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...	[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 ...	[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...	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 -...	[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 ...	[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...	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...	[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 ...	[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...	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...	[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 ...	[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...	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...	[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 ...	[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...	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 ...	[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 ...	[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...	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...	[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 ...	[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...	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 -0.0...	[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 ...	[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	-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 -0.0...	[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 ...	[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	-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 -0.05...	[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 ...	[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	-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 ...	[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 ...	[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	-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...	[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 ...	[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	-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...	[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 ...	[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	-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...

[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 ...

[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 ...

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 -...

[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 ...

[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...

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...

[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 ...

[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 ...

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 -...

[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 ...

[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...

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...

[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 ...

[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 ...

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...

[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 ...

[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 ...

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...

[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 ...

[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 ...

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....

[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 ...

[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 ...

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 2.23...

[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 ...

[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 ...

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....

[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 ...

[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 ...

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 1.9...

[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 ...

[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 ...

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....

[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 ...

[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 ...

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...

[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 ...

[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 ...

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...

[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 ...

[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 ...

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...

[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 ...

[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...

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 -...

[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 ...

[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...

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...

[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 ...

[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...

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...

[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 ...

[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...

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...

[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 ...

[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...

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 ...

[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 ...

[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...

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...

[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 ...

[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...

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 -0.0...

[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 ...

[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

-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 -0.0...

[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 ...

[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

-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 -0.05...

[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 ...

[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

-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 ...

[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 ...

[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

-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...

[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 ...

[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

-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...

[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 ...

[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

-1,541.465692

-74.618566

Datasets:

kjappelbaum
/

chemnlp-orbnet-denali

Dataset Card for "chemnlp-orbnet-denali"