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
411bbd4efcde9320a427ab2c7d42277385907cd5f34018db08cae494caa3b538
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]
[XYZ] 42 H18 C15 N5 Cl1 O3 C -5.093 0.065 0.716 N -3.566 0.026 0.868 C -2.820 1.257 0.366 C -2.774 1.051 -1.165 C -2.814 -0.501 -1.352 C -2.901 -1.084 0.110 C -1.529 -1.374 0.777 C -0.838 -0.113 1.312 N 0.590 -0.179 1.042 N 1.308 -0.575 2.093 N 2.569 -0.513 2.021 C 3.281 -0.242 0.850 C 4.638 -0.417 0.768 C 5.277 -0.032...
[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -5.0927 0.0647 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 0.0256 0.8678 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8204 1.2566 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 1.0512 -1.1647 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.092749 0.064667 0.715726 0 M V30 2 N -3.565705 0.025573 0.867781 0 VAL=4 M V30 3 C -2.820446 1.256557 0.365858 0 M V30 4 C -2.773937 1.051215 -1.164748 0 M V30 5 C -...
2
-1,541.382811
-74.535208
edb31dc4545cd0bcb884d15b27fb30a2d0c3d30b9829e10f316c05ccd33e183b
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.302 -1.442 0.309 N -3.792 -0.057 0.166 C -2.976 0.279 -1.044 C -2.680 1.763 -0.800 C -2.662 1.914 0.730 C -2.947 0.507 1.266 C -1.687 -0.342 1.489 C -1.099 -1.025 0.227 N 0.383 -0.856 0.193 N 1.124 -1.969 0.271 N 2.440 -1.940 0.260 C 3.151 -0.805 0.131 C 4.567 -0.815 0.100 C 5.245 0.367 ...
[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.3018 -1.4417 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 -0.0572 0.1661 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9764 0.2793 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 1.7630 -0.7999 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.301756 -1.441708 0.309001 0 M V30 2 N -3.792214 -0.057238 0.166102 0 VAL=4 M V30 3 C -2.976389 0.279310 -1.043665 0 M V30 4 C -2.679850 1.763010 -0.799945 0 M V30 5 ...
3
-1,541.511103
-74.423719
a86dc659cfac89b19ee7875304bba1327e7195b05fbd81572c0217e6740fafc5
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.373 -1.548 -0.106 N -3.828 -0.214 0.316 C -3.194 0.451 -0.870 C -3.064 1.787 -0.322 C -2.804 1.705 1.190 C -2.949 0.114 1.437 C -1.513 -0.603 1.319 C -1.066 -0.989 -0.131 N 0.405 -0.686 -0.217 N 1.151 -1.868 0.016 N 2.445 -1.772 0.333 C 3.130 -0.674 0.477 C 4.511 -0.661 0.662 C 5.254 0.3...
[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.3727 -1.5481 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 -0.2136 0.3160 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.1942 0.4515 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 1.7868 -0.3218 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.372742 -1.548063 -0.106098 0 M V30 2 N -3.828244 -0.213594 0.316005 0 VAL=4 M V30 3 C -3.194199 0.451498 -0.870329 0 M V30 4 C -3.063532 1.786809 -0.321845 0 M V30 5...
3
-1,541.407583
-74.335297
cdec331626ef25c9813376e91509ce660a09003cdb6e215fefdff5e0d162a0da
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.117 -1.845 -0.376 N -3.751 -0.426 -0.243 C -2.879 0.178 -1.249 C -3.180 1.628 -0.975 C -3.179 1.711 0.484 C -3.219 0.209 1.000 C -1.898 -0.340 1.529 C -1.011 -0.872 0.360 N 0.346 -0.514 0.546 N 1.005 -1.606 1.030 N 2.341 -1.709 0.797 C 3.069 -0.708 0.257 C 4.488 -0.841 0.040 C 5.354 0.27...
[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.1174 -1.8453 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 -0.4259 -0.2435 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8789 0.1777 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 1.6276 -0.9753 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.117355 -1.845284 -0.375954 0 M V30 2 N -3.751045 -0.425945 -0.243464 0 VAL=4 M V30 3 C -2.878866 0.177696 -1.248830 0 M V30 4 C -3.180278 1.627641 -0.975303 0 M V30 ...
3
-1,541.385985
-74.320844
7249e56638862ffb9980bcadf02201de99d69f0c274fb0db0b04753a4592273a
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.515 -1.311 -0.333 N -3.703 -0.053 -0.127 C -2.593 0.291 -1.116 C -2.325 1.740 -0.702 C -2.782 1.885 0.830 C -3.088 0.441 1.243 C -1.981 -0.493 1.728 C -1.035 -1.026 0.523 N 0.488 -0.870 0.574 N 1.259 -1.994 0.571 N 2.545 -1.971 0.326 C 3.141 -0.848 0.008 C 4.388 -0.792 -0.555 C 5.136 0.4...
[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.5154 -1.3113 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 -0.0532 -0.1270 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.5933 0.2915 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 1.7399 -0.7022 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.515357 -1.311280 -0.332879 0 M V30 2 N -3.703308 -0.053199 -0.126963 0 VAL=4 M V30 3 C -2.593309 0.291472 -1.115591 0 M V30 4 C -2.325051 1.739880 -0.702222 0 M V30 ...
3
-1,541.38529
-74.319896
663647fe4887e50019c15731b2bc7c746d0ed0bc38befeb46b262b370b4a530b
[H].[H].[H].[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])[H])NN2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.261 -1.599 0.175 N -3.819 -0.149 0.205 C -3.113 0.416 -1.011 C -2.910 1.907 -0.571 C -2.778 1.911 0.959 C -2.991 0.371 1.331 C -1.649 -0.419 1.418 C -1.141 -0.974 0.016 N 0.337 -0.890 -0.247 N 1.158 -1.843 0.973 N 2.426 -1.903 0.172 C 3.176 -0.791 0.123 C 4.596 -0.888 0.111 C 5.279 0.306...
[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -4.2608 -1.5986 0.1754 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8191 -0.1488 0.2049 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.1127 0.4162 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 1.9069 -0.5714 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.260765 -1.598631 0.175351 0 VAL=3 M V30 2 N -3.819144 -0.148754 0.204896 0 VAL=4 M V30 3 C -3.112729 0.416201 -1.010815 0 M V30 4 C -2.910403 1.906940 -0.571406 0 M ...
3
-1,541.156371
-74.123437
46123673fd79163b3bdd1cc73ac5f4c49a70928373dfa19370cc59da45fa4a29
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.246 -1.477 0.419 N -3.810 -0.075 0.239 C -3.043 0.282 -1.014 C -2.767 1.776 -0.796 C -2.699 1.924 0.745 C -2.913 0.511 1.299 C -1.631 -0.302 1.462 C -1.090 -1.007 0.200 N 0.394 -0.863 0.090 N 1.141 -1.955 0.290 N 2.448 -1.959 0.142 C 3.161 -0.807 0.104 C 4.561 -0.809 0.127 C 5.244 0.368 ...
[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.2459 -1.4773 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 -0.0748 0.2393 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0432 0.2822 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 1.7760 -0.7957 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.245949 -1.477275 0.419465 0 M V30 2 N -3.809801 -0.074767 0.239344 0 VAL=4 M V30 3 C -3.043231 0.282221 -1.014301 0 M V30 4 C -2.767247 1.775984 -0.795748 0 M V30 5 ...
3
-1,541.50436
-74.419371
af165d51b4647b6e271212c620b1c761d0996b216743c3a6ec24fc9e1d614939
[H].[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])NN2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.378 -1.568 0.300 N -3.864 -0.202 0.151 C -3.087 0.154 -1.071 C -2.859 1.695 -0.889 C -2.760 1.885 0.665 C -3.012 0.464 1.262 C -1.758 -0.354 1.486 C -1.100 -0.977 0.201 N 0.391 -0.752 0.015 N 1.148 -1.764 1.235 N 2.428 -1.863 0.254 C 3.150 -0.690 0.165 C 4.538 -0.802 0.050 C 5.284 0.339 ...
[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -4.3784 -1.5676 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -0.2017 0.1509 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0872 0.1539 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 1.6952 -0.8889 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.378415 -1.567626 0.300358 0 M V30 2 N -3.863657 -0.201663 0.150907 0 VAL=4 M V30 3 C -3.087231 0.153901 -1.071347 0 M V30 4 C -2.859291 1.695152 -0.888912 0 M V30 5 ...
3
-1,541.105184
-74.095679
c86e92f2d31c4397da510514eb9efa6486444eb659a554d6bc8c3edfca4ee3ef
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -5.045 1.010 -0.313 N -3.608 0.616 -0.219 C -3.095 0.529 1.187 C -3.683 -0.798 1.679 C -3.841 -1.653 0.412 C -3.325 -0.765 -0.727 C -1.802 -0.913 -0.961 C -1.012 0.199 -0.256 N 0.446 -0.044 -0.209 N 0.913 -1.227 0.244 N 2.217 -1.477 0.217 C 3.151 -0.521 0.087 C 4.536 -0.815 0.171 C 5.449 0....
[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.0448 1.0099 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 0.6162 -0.2188 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0949 0.5293 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 -0.7978 1.6795 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.044759 1.009941 -0.313494 0 M V30 2 N -3.608440 0.616197 -0.218826 0 VAL=4 M V30 3 C -3.094880 0.529279 1.187268 0 M V30 4 C -3.683199 -0.797845 1.679483 0 M V30 5 C...
3
-1,541.503948
-74.420303
d70e7db005c9c594c87760469c5b173acaa33d3b72d6db0fb538212b7414a421
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -4.989 1.060 -0.500 N -3.533 0.475 -0.346 C -3.132 0.726 1.145 C -3.803 -0.442 1.816 C -3.634 -1.636 0.895 C -3.300 -0.986 -0.444 C -1.763 -1.152 -0.771 C -1.142 0.066 -0.091 N 0.401 -0.096 -0.095 N 0.920 -1.287 -0.013 N 2.183 -1.430 -0.146 C 3.101 -0.446 -0.298 C 4.611 -0.778 -0.220 C 5.56...
[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.9895 1.0604 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 0.4750 -0.3460 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.1321 0.7257 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -0.4418 1.8159 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.989462 1.060360 -0.500265 0 M V30 2 N -3.532614 0.475009 -0.346004 0 VAL=4 M V30 3 C -3.132126 0.725683 1.145447 0 M V30 4 C -3.803113 -0.441805 1.815860 0 M V30 5 C...
3
-1,541.391585
-74.305612
bf2d1947d1022b63b3f8ad94c55dd1cf5efaa9bb1f7796fbf32c7e8b955ef23d
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -5.051 0.918 -0.783 N -3.669 0.483 -0.436 C -3.243 0.712 1.069 C -3.711 -0.588 1.745 C -4.047 -1.626 0.620 C -3.264 -0.923 -0.585 C -1.671 -1.244 -0.431 C -1.031 0.020 0.042 N 0.544 -0.067 0.089 N 1.020 -1.278 -0.399 N 2.318 -1.430 -0.557 C 3.162 -0.458 -0.163 C 4.604 -0.774 -0.169 C 5.466 ...
[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.0510 0.9175 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 0.4833 -0.4364 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.2426 0.7117 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 -0.5880 1.7448 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.050970 0.917547 -0.782522 0 M V30 2 N -3.668849 0.483317 -0.436442 0 VAL=4 M V30 3 C -3.242606 0.711681 1.069044 0 M V30 4 C -3.710861 -0.587992 1.744828 0 M V30 5 C...
3
-1,541.402551
-74.325444
34fff80db2ba40ec9a94baac9d294778a77ad9548ed3499a3905796b0195d9db
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -5.103 0.924 -0.127 N -3.600 0.708 -0.153 C -2.977 0.613 1.265 C -3.481 -0.740 1.819 C -3.791 -1.558 0.536 C -3.347 -0.683 -0.737 C -1.876 -0.863 -1.180 C -0.959 0.197 -0.399 N 0.434 -0.080 -0.369 N 0.889 -1.297 0.130 N 2.200 -1.566 0.340 C 3.140 -0.626 0.155 C 4.543 -0.886 0.344 C 5.390 0....
[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.1033 0.9242 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 0.7077 -0.1534 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9767 0.6135 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -0.7403 1.8193 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.103346 0.924204 -0.126781 0 M V30 2 N -3.599673 0.707661 -0.153360 0 VAL=4 M V30 3 C -2.976696 0.613490 1.265365 0 M V30 4 C -3.481340 -0.740276 1.819324 0 M V30 5 C...
3
-1,541.414634
-74.339635
d9693d03f18a7f17938c4df3ce1db9cb077baa68a573d9ab78896e3cbb51c210
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -5.007 1.179 -0.067 N -3.583 0.676 -0.072 C -3.022 0.426 1.319 C -3.578 -0.991 1.644 C -3.869 -1.668 0.281 C -3.356 -0.687 -0.769 C -1.835 -0.885 -1.042 C -1.006 0.177 -0.278 N 0.448 -0.050 -0.310 N 0.907 -1.226 0.235 N 2.218 -1.444 0.275 C 3.117 -0.475 0.124 C 4.504 -0.796 0.233 C 5.430 0....
[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.0075 1.1793 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 0.6764 -0.0724 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0217 0.4264 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -0.9915 1.6436 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.007499 1.179267 -0.067029 0 M V30 2 N -3.582853 0.676371 -0.072403 0 VAL=4 M V30 3 C -3.021667 0.426352 1.319016 0 M V30 4 C -3.577573 -0.991497 1.643618 0 M V30 5 C...
3
-1,541.492167
-74.408355
9367f05dd74dafa457aabad606995b89cd96f69cd4099624e86bc8140cce4009
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -5.081 0.879 -0.464 N -3.612 0.551 -0.303 C -3.068 0.662 1.088 C -3.663 -0.600 1.758 C -3.730 -1.652 0.622 C -3.280 -0.897 -0.639 C -1.763 -1.015 -0.874 C -0.988 0.200 -0.317 N 0.450 -0.033 -0.219 N 0.928 -1.216 0.219 N 2.225 -1.498 0.052 C 3.129 -0.514 -0.005 C 4.503 -0.812 0.054 C 5.444 0...
[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.0809 0.8790 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 0.5508 -0.3031 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0682 0.6617 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 -0.5996 1.7578 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.080929 0.879011 -0.464292 0 M V30 2 N -3.612457 0.550822 -0.303140 0 VAL=4 M V30 3 C -3.068209 0.661737 1.088189 0 M V30 4 C -3.663064 -0.599594 1.757796 0 M V30 5 C...
3
-1,541.484716
-74.406804
b8059a92d484da56ef105a7cfa5f3959a6c64dee5605896b3ff9fc06b31cd673
[H]C1C(Cl)C(N(O)O)C([H])C2C1C(O)N(C1([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])(C1([H])[H])N3([H])C([H])([H])[H])N([H])N2[H]
[XYZ] 43 H19 C15 N5 Cl1 O3 C -5.057 0.873 -0.250 N -3.619 0.600 -0.150 C -3.117 0.430 1.281 C -3.717 -0.944 1.615 C -3.704 -1.754 0.273 C -3.276 -0.727 -0.743 C -1.773 -0.750 -1.042 C -1.032 0.317 -0.205 N 0.413 0.045 -0.229 N 0.838 -1.163 0.244 N 2.159 -1.380 0.314 C 3.083 -0.449 0.162 C 4.486 -0.763 0.261 C 5.454 0.1...
[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.0571 0.8732 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 0.6003 -0.1500 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.1168 0.4304 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 -0.9436 1.6146 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.057144 0.873163 -0.250048 0 M V30 2 N -3.619489 0.600266 -0.149971 0 VAL=4 M V30 3 C -3.116815 0.430366 1.281470 0 M V30 4 C -3.716527 -0.943558 1.614591 0 M V30 5 C...
3
-1,541.483036
-74.402528
3f35f6cbb58c34e899759e6dafc180dff76ef7453f22ec9f4290f8f4c2d15ceb
[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 5.526 1.992 0.001 C 4.582 0.840 0.053 C 3.224 0.872 0.022 C 2.643 -0.435 0.091 C 1.241 -0.726 0.079 N 0.708 -1.926 0.143 C -0.644 -1.749 0.103 C -1.668 -2.675 0.139 N -2.925 -2.219 0.083 C -3.276 -0.891 -0.007 C -4.631 -0.531 -0.059 C -4.977 0.797 -0.150 C -3.989 1.794 -0.191 C -2.658 1.461 -0....
[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.5256 1.9921 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 0.8397 0.0528 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2240 0.8716 0.0218 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6427 -0.4349 0.0913 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.525574 1.992090 0.000888 0 M V30 2 C 4.581756 0.839690 0.052842 0 VAL=3 M V30 3 C 3.224014 0.871560 0.021807 0 VAL=3 M V30 4 C 2.642712 -0.434926 0.091257 0 VAL=3 M V...
1
-1,141.147047
-51.054389
72890685eeb0c34f2c31caee299f9ac21ab78a060966442699fb5763f944c196
[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 5.457 1.843 0.910 C 4.538 0.694 0.598 C 3.180 0.623 0.646 C 2.627 -0.437 -0.063 C 1.229 -0.686 -0.089 N 0.660 -1.776 0.189 C -0.677 -1.725 0.191 C -1.700 -2.641 0.401 N -2.916 -2.158 0.578 C -3.175 -0.827 0.381 C -4.526 -0.391 0.492 C -4.938 0.758 -0.230 C -3.887 1.565 -0.812 C -2.580 1.329 -0....
[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.4574 1.8428 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 0.6941 0.5980 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1796 0.6231 0.6463 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6270 -0.4366 -0.0634 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.457449 1.842791 0.909719 0 M V30 2 C 4.538481 0.694072 0.597975 0 VAL=3 M V30 3 C 3.179614 0.623149 0.646302 0 VAL=3 M V30 4 C 2.627029 -0.436588 -0.063409 0 VAL=3 M ...
1
-1,141.067839
-50.983853
64c216eae8798feb7e7e0f8dab64c2d94b6eb22150bb7117753a16560d45c9e5
[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 5.956 1.525 0.002 C 4.806 0.593 0.058 C 3.544 1.014 -0.243 C 2.654 -0.093 0.046 C 1.243 -0.228 -0.097 N 0.857 -1.456 -0.190 C -0.441 -1.417 -0.100 C -1.304 -2.475 0.065 N -2.645 -2.263 0.226 C -3.301 -1.077 0.120 C -4.698 -0.770 0.141 C -5.141 0.435 -0.216 C -4.297 1.572 -0.281 C -2.978 1.369 0...
[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.9555 1.5252 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 0.5928 0.0583 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5437 1.0135 -0.2425 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6542 -0.0932 0.0463 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.955511 1.525219 0.002451 0 M V30 2 C 4.806369 0.592846 0.058314 0 VAL=3 M V30 3 C 3.543736 1.013550 -0.242506 0 VAL=3 M V30 4 C 2.654163 -0.093162 0.046276 0 VAL=3 M ...
1
-1,141.040878
-50.96575
16eb2e449cb30b629dfe93176deee3a06d2f48546825c27f79be9e61f3bcb60c
[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 5.139 2.211 -0.142 C 4.482 0.882 -0.194 C 3.183 0.677 -0.340 C 2.671 -0.632 0.075 C 1.278 -0.993 -0.118 N 0.647 -2.178 -0.077 C -0.710 -1.928 -0.120 C -1.831 -2.762 -0.006 N -2.991 -2.147 -0.079 C -3.259 -0.804 0.078 C -4.569 -0.368 0.151 C -4.842 0.962 0.065 C -3.812 1.954 0.033 C -2.476 1.534...
[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.1386 2.2106 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 0.8821 -0.1942 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1833 0.6765 -0.3399 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6710 -0.6325 0.0748 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.138564 2.210605 -0.142246 0 M V30 2 C 4.482242 0.882149 -0.194241 0 VAL=3 M V30 3 C 3.183281 0.676517 -0.339904 0 VAL=3 M V30 4 C 2.670966 -0.632481 0.074752 0 VAL=3 M...
1
-1,141.094616
-51.009203
9d858013efb561eb2196eddefd9a62c2d9454ca7a5ff2ae5fdb58e411c68da30
[H].[H].[H].[H]C1SC(C)C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 5.362 2.047 -0.263 C 4.564 0.802 -0.084 C 3.172 0.845 -0.058 C 2.652 -0.446 0.230 C 1.214 -0.754 0.209 N 0.672 -1.974 0.201 C -0.654 -1.779 0.148 C -1.693 -2.690 0.041 N -2.983 -2.294 -0.025 C -3.248 -0.927 -0.099 C -4.562 -0.500 -0.319 C -4.873 0.863 -0.334 C -3.902 1.860 -0.046 C -2.557 1.466...
[V2000] ChemNLP 3D 31 31 0 0 0 0 0 0 0 0999 V2000 5.3623 2.0474 -0.2635 C 0 0 0 0 0 1 0 0 0 0 0 0 4.5637 0.8016 -0.0845 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1718 0.8449 -0.0584 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6520 -0.4463 0.2298 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.362322 2.047437 -0.263493 0 VAL=1 M V30 2 C 4.563682 0.801551 -0.084472 0 VAL=3 M V30 3 C 3.171810 0.844877 -0.058398 0 VAL=3 M V30 4 C 2.652047 -0.446350 0.229822 0 V...
1
-1,141.07527
-50.989764
9fa45bf05bc2986a9cfd44b27595b06d8776fd790ccb73c9fc4d67d5e5953d18
[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 5.679 1.940 0.375 C 4.684 0.853 0.222 C 3.313 0.952 0.203 C 2.654 -0.368 -0.023 C 1.238 -0.634 0.020 N 0.732 -1.844 0.264 C -0.625 -1.710 0.187 C -1.655 -2.647 0.339 N -2.916 -2.212 0.174 C -3.316 -0.904 0.044 C -4.655 -0.606 0.091 C -5.010 0.717 -0.110 C -4.070 1.737 -0.343 C -2.732 1.468 -0.3...
[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.6790 1.9397 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 0.8531 0.2219 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3133 0.9525 0.2033 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6539 -0.3680 -0.0228 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.679007 1.939733 0.375078 0 M V30 2 C 4.684230 0.853108 0.221897 0 VAL=3 M V30 3 C 3.313293 0.952450 0.203306 0 VAL=3 M V30 4 C 2.653868 -0.368017 -0.022764 0 VAL=3 M ...
1
-1,141.11583
-51.026442
41eb0c4a544348c20a21332a3b16b2b998d5e34aafcda37b7ce6b4316195d896
[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 5.453 2.056 -0.093 C 4.519 0.912 0.171 C 3.163 0.882 0.330 C 2.571 -0.440 0.275 C 1.204 -0.711 0.259 N 0.736 -1.951 0.421 C -0.627 -1.830 0.263 C -1.702 -2.695 0.211 N -2.932 -2.208 -0.040 C -3.208 -0.883 -0.097 C -4.566 -0.521 -0.228 C -4.860 0.827 -0.299 C -3.891 1.812 -0.234 C -2.572 1.512 -...
[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.4534 2.0562 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 0.9119 0.1713 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1632 0.8815 0.3297 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5709 -0.4398 0.2751 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.453369 2.056185 -0.092941 0 M V30 2 C 4.519403 0.911894 0.171329 0 VAL=3 M V30 3 C 3.163192 0.881520 0.329672 0 VAL=3 M V30 4 C 2.570893 -0.439764 0.275082 0 VAL=3 M ...
1
-1,141.085841
-51.001076
6072db716a5e6a71b768b5e997a60dbd9024642a233d581de53aff4bb182fcae
[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 6.229 -0.910 0.199 C 4.883 -0.273 0.129 C 3.670 -0.881 0.141 C 2.586 0.050 0.059 C 1.219 -0.376 0.057 N 0.810 -1.623 0.126 C -0.554 -1.584 0.095 C -1.478 -2.610 0.139 N -2.775 -2.284 0.091 C -3.259 -0.999 -0.000 C -4.645 -0.778 -0.044 C -5.125 0.507 -0.135 C -4.243 1.599 -0.185 C -2.885 1.404 -...
[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 6.2289 -0.9104 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -0.2732 0.1295 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6702 -0.8809 0.1413 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5857 0.0499 0.0590 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.228942 -0.910432 0.198942 0 M V30 2 C 4.883457 -0.273170 0.129500 0 VAL=3 M V30 3 C 3.670233 -0.880853 0.141270 0 VAL=3 M V30 4 C 2.585660 0.049927 0.058966 0 VAL=3 M ...
1
-1,141.146892
-51.053518
5805a875ad4dca10b4f21c7b3850c54ddec24e3033abe52a4a1f1c0cebdbf060
[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 5.825 -0.353 1.218 C 4.746 -0.047 0.267 C 3.697 -0.884 0.090 C 2.573 -0.240 -0.465 C 1.265 -0.805 -0.304 N 0.746 -2.025 -0.417 C -0.551 -1.843 -0.061 C -1.585 -2.735 0.114 N -2.823 -2.205 0.039 C -3.093 -0.822 0.149 C -4.442 -0.530 -0.273 C -4.819 0.767 -0.214 C -3.862 1.756 0.156 C -2.580 1.51...
[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 5.8246 -0.3528 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7457 -0.0467 0.2671 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6965 -0.8842 0.0897 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5733 -0.2401 -0.4653 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.824568 -0.352827 1.218377 0 M V30 2 C 4.745666 -0.046690 0.267120 0 VAL=3 M V30 3 C 3.696547 -0.884189 0.089678 0 VAL=3 M V30 4 C 2.573272 -0.240063 -0.465265 0 VAL=3 ...
1
-1,141.063658
-50.97996
7adc00735de3e7ddcf969d044071f0c2638221b5ea0ceeabfb4a4f28787e90a0
[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 6.088 -0.869 -0.687 C 4.782 -0.242 -0.389 C 3.690 -0.862 0.120 C 2.655 0.049 0.577 C 1.221 -0.391 0.539 N 0.754 -1.627 0.579 C -0.596 -1.706 0.349 C -1.620 -2.697 0.347 N -2.855 -2.246 0.137 C -3.183 -0.976 -0.167 C -4.558 -0.716 -0.397 C -5.114 0.526 -0.556 C -4.211 1.604 -0.404 C -2.856 1.417...
[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 6.0884 -0.8690 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 -0.2424 -0.3890 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6902 -0.8620 0.1198 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6554 0.0487 0.5766 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.088355 -0.869016 -0.686804 0 M V30 2 C 4.782152 -0.242449 -0.389024 0 VAL=3 M V30 3 C 3.690240 -0.862049 0.119758 0 VAL=3 M V30 4 C 2.655430 0.048749 0.576644 0 VAL=3 ...
1
-1,141.070905
-50.989765
c6c48a57623c0d10f4ea20fb31776075a759bc10a7957d4510465f955f0bb6c1
[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 6.263 -0.714 0.216 C 4.933 -0.140 0.228 C 3.801 -0.887 0.209 C 2.591 -0.088 -0.012 C 1.275 -0.595 0.013 N 0.791 -1.788 0.178 C -0.610 -1.728 -0.054 C -1.607 -2.665 0.157 N -2.840 -2.233 0.095 C -3.204 -0.933 -0.041 C -4.542 -0.618 0.073 C -4.983 0.678 0.278 C -4.135 1.716 -0.138 C -2.754 1.437 ...
[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 6.2625 -0.7140 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -0.1405 0.2277 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8007 -0.8872 0.2090 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5911 -0.0880 -0.0117 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.262515 -0.713980 0.215935 0 M V30 2 C 4.932831 -0.140468 0.227712 0 VAL=3 M V30 3 C 3.800738 -0.887225 0.209047 0 VAL=3 M V30 4 C 2.591053 -0.088045 -0.011656 0 VAL=3 ...
1
-1,141.079508
-50.99264
2d0ba7459dfedaf18e8df52d2842ad89e18cacddc9519e45c039a16302ee48b5
[H].[H].[H].[H]C1SC(C)C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 6.234 -0.894 -0.208 C 4.877 -0.275 0.064 C 3.612 -0.833 0.149 C 2.559 0.075 0.196 C 1.205 -0.366 0.205 N 0.798 -1.615 0.187 C -0.560 -1.645 0.235 C -1.489 -2.664 0.160 N -2.808 -2.305 0.127 C -3.256 -1.026 0.015 C -4.632 -0.770 -0.258 C -5.072 0.514 -0.482 C -4.215 1.639 -0.319 C -2.852 1.415 -...
[V2000] ChemNLP 3D 31 31 0 0 0 0 0 0 0 0999 V2000 6.2339 -0.8936 -0.2079 C 0 0 0 0 0 1 0 0 0 0 0 0 4.8770 -0.2748 0.0642 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6123 -0.8331 0.1492 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5592 0.0745 0.1957 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.233915 -0.893552 -0.207877 0 VAL=1 M V30 2 C 4.877003 -0.274807 0.064163 0 VAL=3 M V30 3 C 3.612278 -0.833076 0.149175 0 VAL=3 M V30 4 C 2.559163 0.074550 0.195662 0 V...
1
-1,141.020659
-50.936615
df0e3161876b8a2ae9ad9574fdf04d7bea06711fef0aa34df5869bd628dc1855
[H]C1SC(C([H])([H])[H])C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 6.157 -1.003 0.383 C 4.868 -0.287 0.247 C 3.627 -0.867 0.140 C 2.559 0.081 -0.043 C 1.182 -0.299 0.002 N 0.804 -1.525 0.001 C -0.546 -1.524 0.018 C -1.428 -2.610 0.043 N -2.692 -2.271 0.076 C -3.233 -0.996 -0.002 C -4.610 -0.840 0.193 C -5.101 0.462 0.056 C -4.269 1.551 -0.225 C -2.891 1.389 -0...
[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 6.1571 -1.0029 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -0.2873 0.2468 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6269 -0.8674 0.1401 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5586 0.0814 -0.0431 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.157138 -1.002890 0.382901 0 M V30 2 C 4.868462 -0.287319 0.246840 0 VAL=3 M V30 3 C 3.626930 -0.867436 0.140145 0 VAL=3 M V30 4 C 2.558625 0.081389 -0.043142 0 VAL=3 M...
1
-1,141.121195
-51.030287
e932ef61dc34e19f86cfc5024f203b7c5fdd589b63722e7ebc70ce1ae4221ba8
[H].[H].[H].[H]C1SC(C)C([H])C1C1NC2C([H])N([H])C3C([H])C([H])C([H])C([H])C3C2N1[H]
[XYZ] 31 H12 C15 S1 N3 C 6.269 -0.750 0.535 C 4.824 -0.195 0.293 C 3.657 -0.893 0.092 C 2.566 -0.012 -0.199 C 1.185 -0.492 -0.173 N 0.769 -1.733 -0.038 C -0.577 -1.644 0.120 C -1.517 -2.617 0.108 N -2.794 -2.260 0.080 C -3.242 -0.970 0.082 C -4.597 -0.714 0.089 C -5.013 0.606 0.094 C -4.092 1.651 -0.009 C -2.727 1.440 ...
[V2000] ChemNLP 3D 31 31 0 0 0 0 0 0 0 0999 V2000 6.2690 -0.7501 0.5350 C 0 0 0 0 0 1 0 0 0 0 0 0 4.8242 -0.1954 0.2927 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6570 -0.8928 0.0921 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5656 -0.0119 -0.1992 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.268955 -0.750140 0.534986 0 VAL=1 M V30 2 C 4.824243 -0.195372 0.292699 0 VAL=3 M V30 3 C 3.657021 -0.892835 0.092148 0 VAL=3 M V30 4 C 2.565597 -0.011893 -0.199185 0 ...
1
-1,141.039402
-50.95233
5bba05755588c9f7b6c2f6bf0acce0bbd9104041612676eaa9e0a5d031d5b387
[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN
[XYZ] 44 H19 C18 S1 N3 O3 C -2.989 -2.173 0.060 C -2.055 -1.503 -0.962 C -2.855 -1.130 -2.222 C -0.899 -2.441 -1.325 C -1.529 -0.228 -0.347 N -2.443 0.671 0.027 C -2.012 1.791 0.581 O -2.915 2.712 0.975 C -4.285 2.424 0.728 C -4.875 1.555 1.851 O -5.919 0.989 1.725 O -4.136 1.529 2.954 C -0.648 2.054 0.781 C -0.197 3.2...
[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -2.9885 -2.1727 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -1.5026 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 -1.1302 -2.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 -2.4408 -1.3245 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.988508 -2.172748 0.059998 0 M V30 2 C -2.054827 -1.502582 -0.962325 0 M V30 3 C -2.854910 -1.130204 -2.222140 0 M V30 4 C -0.899441 -2.440800 -1.324521 0 M V30 5 C -...
0
-1,485.609568
-75.666048
3a61788d8b20c02e5f661495445b530170bf3634642c874ec2e8453f60a1f729
[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN
[XYZ] 44 H19 C18 S1 N3 O3 C -3.007 -2.268 -0.201 C -2.012 -1.548 -1.240 C -2.728 -1.173 -2.526 C -0.822 -2.551 -1.464 C -1.432 -0.206 -0.577 N -2.416 0.712 -0.351 C -2.123 1.793 0.365 O -3.146 2.555 0.752 C -4.473 2.064 0.789 C -4.721 1.633 2.253 O -5.504 0.760 2.492 O -4.057 2.332 3.103 C -0.731 2.023 0.745 C -0.527 3...
[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.0075 -2.2678 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 -1.5482 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -1.1734 -2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 -2.5509 -1.4637 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.007496 -2.267766 -0.200720 0 M V30 2 C -2.012122 -1.548172 -1.239957 0 M V30 3 C -2.727641 -1.173357 -2.526144 0 M V30 4 C -0.821966 -2.550950 -1.463678 0 M V30 5 C ...
0
-1,485.526133
-75.592267
7fda9563b2fb061596408b3b8fb0ec3db6af9466ad0476a87ef26a736ae27638
[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN
[XYZ] 44 H19 C18 S1 N3 O3 C -2.948 -2.320 0.076 C -1.890 -1.653 -0.850 C -2.541 -1.161 -2.179 C -0.637 -2.500 -0.970 C -1.522 -0.231 -0.368 N -2.480 0.632 -0.057 C -2.025 1.723 0.530 O -2.811 2.610 1.091 C -4.244 2.573 1.157 C -4.859 1.690 2.162 O -6.067 1.632 2.171 O -4.050 0.812 2.810 C -0.668 1.996 0.677 C -0.283 3....
[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -2.9482 -2.3200 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 -1.6526 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 -1.1611 -2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -2.4999 -0.9703 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.948187 -2.319978 0.075608 0 M V30 2 C -1.890256 -1.652602 -0.850280 0 M V30 3 C -2.541462 -1.161054 -2.178865 0 M V30 4 C -0.636552 -2.499858 -0.970254 0 M V30 5 C -...
0
-1,485.479187
-75.5505
c5581426bea98698f5833a79f2eb694eb1816632e9ff5cb4682fd9c8b4138c1a
[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN
[XYZ] 44 H19 C18 S1 N3 O3 C -3.406 -1.935 0.080 C -2.163 -1.504 -0.819 C -2.681 -1.140 -2.262 C -1.042 -2.567 -0.895 C -1.605 -0.211 -0.201 N -2.464 0.704 0.162 C -1.936 1.840 0.639 O -2.811 2.804 1.028 C -4.189 2.585 0.732 C -4.808 1.439 1.640 O -5.731 0.710 1.323 O -4.160 1.342 2.838 C -0.570 2.055 0.833 C -0.081 3.2...
[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.4063 -1.9346 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -1.5037 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -1.1398 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -2.5673 -0.8953 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.406287 -1.934555 0.079644 0 M V30 2 C -2.162606 -1.503694 -0.819328 0 M V30 3 C -2.681046 -1.139752 -2.261969 0 M V30 4 C -1.041954 -2.567289 -0.895271 0 M V30 5 C -...
0
-1,485.579474
-75.638718
b50a2e9dc06bd1eff312cd998793975ffe214a0c0388b27bbc05165c37cf3154
[H].[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])CC([H])C([H])C2[H])C1CN
[XYZ] 44 H19 C18 S1 N3 O3 C -2.931 -2.301 -0.326 C -1.832 -1.528 -1.173 C -2.545 -0.989 -2.417 C -0.697 -2.454 -1.566 C -1.377 -0.272 -0.359 N -2.374 0.551 -0.047 C -2.072 1.739 0.423 O -3.083 2.621 0.595 C -4.464 2.294 0.556 C -5.010 1.716 1.903 O -6.233 1.422 2.226 O -3.976 1.631 2.826 C -0.734 2.026 0.851 C -0.346 3...
[V2000] ChemNLP 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -2.9311 -2.3009 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 -1.5276 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 -0.9887 -2.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 -2.4537 -1.5663 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 44 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.931150 -2.300859 -0.326368 0 M V30 2 C -1.831682 -1.527644 -1.173049 0 M V30 3 C -2.544827 -0.988749 -2.416583 0 M V30 4 C -0.697178 -2.453685 -1.566333 0 M V30 5 C ...
0
-1,485.448765
-75.518568
084f40641c89b4b8da8bb39188da4dcabd3bd310371f2d20d2cbfcaee24cfd41
[H].[H].[H].[H].[H].[H].[H]CC(C1NC(OC([H])([H])C(O)O[H])C(CN)C(SCC2CC([H])C([H])CC2[H])N1)(C([H])([H])[H])C([H])([H])[H]
[XYZ] 44 H19 C18 S1 N3 O3 C -3.563 -1.914 -0.424 C -2.159 -1.419 -1.123 C -2.537 -0.961 -2.622 C -1.219 -2.719 -1.064 C -1.572 -0.272 -0.321 N -2.430 0.641 -0.096 C -1.988 1.773 0.525 O -2.944 2.724 0.718 C -4.289 2.322 0.427 C -4.834 1.693 1.753 O -5.791 0.924 1.762 O -4.242 2.301 2.945 C -0.606 1.968 0.772 C -0.210 3...
[V2000] ChemNLP 3D 44 39 0 0 0 0 0 0 0 0999 V2000 -3.5628 -1.9143 -0.4241 C 0 0 0 0 0 2 0 0 0 0 0 0 -2.1588 -1.4194 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 -0.9609 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 -2.7189 -1.0637 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 39 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.562759 -1.914262 -0.424099 0 VAL=2 M V30 2 C -2.158778 -1.419440 -1.123263 0 M V30 3 C -2.536710 -0.960949 -2.622271 0 M V30 4 C -1.218519 -2.718936 -1.063680 0 M V3...
0
-1,485.367723
-75.435807
732c64ddd6f19a3817a18cb467e1ab0c1ae13610943d7d6e9bb73c7125d722a6
[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN
[XYZ] 44 H19 C18 S1 N3 O3 C -3.433 -2.567 -1.049 C -1.933 -2.260 -1.025 C -1.412 -2.021 -2.452 C -1.157 -3.423 -0.383 C -1.661 -1.014 -0.217 N -2.682 -0.369 0.323 C -2.450 0.736 1.026 O -3.557 1.285 1.525 C -3.638 2.510 2.232 C -3.592 3.741 1.278 O -4.380 3.853 0.389 O -2.696 4.667 1.583 C -1.132 1.205 1.208 C -0.812 2...
[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.4329 -2.5670 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 -2.2602 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 -2.0213 -2.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -3.4232 -0.3830 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.432887 -2.566969 -1.048519 0 M V30 2 C -1.932797 -2.260210 -1.024661 0 M V30 3 C -1.411950 -2.021304 -2.452299 0 M V30 4 C -1.157188 -3.423200 -0.382953 0 M V30 5 C ...
0
-1,485.589904
-75.655658
1c4e48c26567e20ef8c70756b9fd0060cdcba76d64b5950391baf9a74df4b8fc
[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN
[XYZ] 44 H19 C18 S1 N3 O3 C -3.803 -2.233 -1.076 C -2.253 -2.155 -1.184 C -1.626 -2.228 -2.637 C -1.463 -3.342 -0.385 C -1.818 -0.969 -0.426 N -2.666 -0.275 0.277 C -2.375 0.740 1.046 O -3.461 1.406 1.421 C -3.516 2.529 2.244 C -3.508 3.756 1.322 O -4.509 3.954 0.683 O -2.476 4.561 1.476 C -1.028 1.089 1.217 C -0.616 2...
[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.8033 -2.2327 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 -2.1553 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -2.2277 -2.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 -3.3424 -0.3855 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.803290 -2.232715 -1.075898 0 M V30 2 C -2.253224 -2.155283 -1.184137 0 M V30 3 C -1.625787 -2.227702 -2.637282 0 M V30 4 C -1.463371 -3.342421 -0.385482 0 M V30 5 C ...
0
-1,485.48595
-75.56851
4f38a0aab61711a2facc6bfc380f6f502629e22ea6d1cf18b73a1072d9f83260
[H].[H].[H].[H].[H].[H]C([H])[H].[H]OC(O)C([H])([H])OC1NC(C(C)C([H])([H])[H])NC(SC([H])([H])C2CC([H])C([H])CC2[H])C1CN
[XYZ] 44 H19 C18 S1 N3 O3 C -3.544 -2.901 -0.364 C -2.074 -2.304 -0.928 C -2.343 -1.849 -2.624 C -0.848 -3.357 -0.724 C -1.638 -1.028 -0.208 N -2.625 -0.387 0.322 C -2.380 0.751 0.963 O -3.437 1.248 1.552 C -3.516 2.531 2.240 C -3.490 3.727 1.189 O -4.224 3.749 0.266 O -2.713 4.683 1.652 C -1.049 1.244 1.049 C -0.746 2...
[V2000] ChemNLP 3D 44 39 0 0 0 0 0 0 0 0999 V2000 -3.5438 -2.9012 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -2.3037 -0.9276 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3433 -1.8489 -2.6241 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8483 -3.3570 -0.7238 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 39 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.543834 -2.901155 -0.364202 0 M V30 2 C -2.074401 -2.303723 -0.927591 0 VAL=3 M V30 3 C -2.343259 -1.848874 -2.624091 0 VAL=3 M V30 4 C -0.848309 -3.356987 -0.723819 0...
0
-1,485.363369
-75.44754
74e939eefb94c4906199ddcaf8e67ac8d4ffbe26b08d72646ac4985a8005f2a8
[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN
[XYZ] 44 H19 C18 S1 N3 O3 C -3.634 -2.425 -1.203 C -2.070 -2.301 -0.988 C -1.326 -2.046 -2.357 C -1.514 -3.603 -0.387 C -1.717 -1.092 -0.099 N -2.688 -0.502 0.561 C -2.371 0.652 1.189 O -3.433 1.247 1.680 C -3.445 2.531 2.260 C -3.423 3.721 1.243 O -4.138 3.669 0.260 O -2.629 4.717 1.566 C -1.081 1.238 1.177 C -0.764 2...
[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.6344 -2.4252 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 -2.3006 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 -2.0458 -2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 -3.6027 -0.3874 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.634413 -2.425218 -1.203222 0 M V30 2 C -2.070158 -2.300617 -0.988136 0 M V30 3 C -1.325821 -2.045816 -2.357095 0 M V30 4 C -1.514158 -3.602748 -0.387413 0 M V30 5 C ...
0
-1,485.525201
-75.598821
82bc7ea24dce00580a71ed265ce30fe5fd86cdd420a8e2b0daef7424eb70e3f7
[H]OC(O)C([H])([H])OC1NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])NC(SC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])C1CN
[XYZ] 44 H19 C18 S1 N3 O3 C -3.445 -2.541 -1.001 C -1.950 -2.250 -1.009 C -1.471 -2.022 -2.455 C -1.158 -3.404 -0.386 C -1.652 -0.998 -0.215 N -2.665 -0.379 0.370 C -2.433 0.737 1.057 O -3.541 1.262 1.581 C -3.643 2.500 2.249 C -3.587 3.698 1.259 O -4.364 3.761 0.350 O -2.694 4.635 1.524 C -1.123 1.215 1.210 C -0.797 2...
[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.4452 -2.5411 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9504 -2.2497 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 -2.0217 -2.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 -3.4045 -0.3859 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.445247 -2.541129 -1.001143 0 M V30 2 C -1.950434 -2.249739 -1.008690 0 M V30 3 C -1.471189 -2.021660 -2.455027 0 M V30 4 C -1.157788 -3.404484 -0.385867 0 M V30 5 C ...
0
-1,485.588663
-75.654446
e62005f8e7871e1b49b1b0a9be47164efc2dbfcf26b5042704fc757d3ac526f4
[H].[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -0.589 -1.263 -2.335 C -0.231 -0.797 -1.345 C 0.300 -0.155 -0.188 C 1.637 -0.264 0.006 N 2.324 0.426 1.075 S 2.686 -1.136 -1.114 C 4.328 -0.819 -0.510 C 5.173 -1.905 -0.312 C 6.463 -1.708 0.167 C 6.929 -0.421 0.416 C 6.110 0.671 0.177 C 4.822 0.466 -0.292 N 3.920 1.572 -0.428 C -0.594 0.669 0.6...
[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -0.5893 -1.2627 -2.3354 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.2311 -0.7974 -1.3448 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3004 -0.1551 -0.1875 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6370 -0.2637 0.0063 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.589294 -1.262690 -2.335385 0 VAL=1 M V30 2 C -0.231117 -0.797359 -1.344801 0 VAL=2 M V30 3 C 0.300398 -0.155076 -0.187548 0 VAL=3 M V30 4 C 1.637000 -0.263728 0.00627...
1
-1,820.869265
-73.308641
02eb8203f0bb8c57f86c86fa51521c785e80d7cf998731eb3bbc320cc6c6c5f4
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -0.596 -0.912 -2.075 C -0.127 -0.661 -1.052 C 0.305 -0.303 0.236 C 1.675 -0.434 0.431 N 2.345 0.309 1.442 S 2.607 -0.965 -0.946 C 4.244 -0.687 -0.367 C 5.020 -1.774 -0.048 C 6.397 -1.685 -0.209 C 6.915 -0.386 -0.369 C 6.072 0.711 -0.327 C 4.693 0.609 -0.608 N 3.929 1.688 -1.008 C -0.626 0.492 1...
[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.5963 -0.9119 -2.0745 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.1274 -0.6607 -1.0517 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3051 -0.3035 0.2363 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6745 -0.4336 0.4307 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.596313 -0.911880 -2.074501 0 VAL=1 M V30 2 C -0.127393 -0.660721 -1.051737 0 VAL=2 M V30 3 C 0.305104 -0.303484 0.236285 0 VAL=3 M V30 4 C 1.674521 -0.433555 0.430729...
1
-1,820.757428
-73.211759
b0365aa06e326ee3ca3387cb27cf13a30e0be501b0ec6114f4739cde7efe13b1
[H].[H]C1CC(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])([H])[H])C(N([H])[H])C([H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -0.269 -2.096 -1.703 C -0.005 -1.244 -0.961 C 0.334 -0.295 0.114 C 1.719 -0.187 0.256 N 2.258 0.413 1.477 S 2.708 -0.959 -0.962 C 4.255 -0.668 -0.396 C 5.003 -1.896 -0.520 C 6.386 -1.830 -0.380 C 6.953 -0.680 0.116 C 6.210 0.516 0.085 C 4.853 0.608 -0.188 N 4.299 1.854 -0.123 C -0.575 0.804 0.5...
[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -0.2694 -2.0956 -1.7030 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.0050 -1.2437 -0.9612 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3341 -0.2953 0.1137 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7190 -0.1868 0.2557 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.269400 -2.095560 -1.703040 0 VAL=1 M V30 2 C -0.005034 -1.243675 -0.961214 0 VAL=2 M V30 3 C 0.334124 -0.295264 0.113679 0 VAL=3 M V30 4 C 1.719041 -0.186756 0.255714...
1
-1,820.750981
-73.198444
f4e5a85f254a5d1721867b85dd3ba76df03b020d5345a0d7fbce289047a1e40a
[H].[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -1.245 -0.706 -2.588 C -0.435 -0.457 -1.800 C 0.312 0.003 -0.646 C 1.613 -0.374 -0.348 N 2.121 0.120 0.950 S 2.989 -1.078 -1.312 C 4.490 -0.849 -0.432 C 5.459 -1.860 -0.512 C 6.643 -1.672 0.072 C 7.091 -0.493 0.761 C 6.155 0.486 0.704 C 4.847 0.412 0.152 N 4.042 1.609 0.169 C -0.515 0.608 0.453...
[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -1.2449 -0.7060 -2.5883 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.4351 -0.4565 -1.8005 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3116 0.0033 -0.6455 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6133 -0.3743 -0.3483 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.244913 -0.705997 -2.588323 0 VAL=1 M V30 2 C -0.435080 -0.456526 -1.800484 0 VAL=2 M V30 3 C 0.311632 0.003309 -0.645506 0 VAL=3 M V30 4 C 1.613276 -0.374274 -0.34830...
1
-1,820.728369
-73.190483
c6e8ab94e201046d6d195e8b5fb42321b82b58f001f9832c80b5a2c872f47e1a
[H].[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -0.303 -1.268 -2.440 C -0.086 -0.900 -1.331 C 0.409 -0.293 -0.115 C 1.693 -0.391 0.215 N 2.370 0.573 1.101 S 2.793 -1.596 -0.652 C 4.577 -0.950 -0.393 C 5.616 -1.891 -0.112 C 6.933 -1.416 0.166 C 7.170 0.013 0.226 C 6.125 0.914 -0.058 C 4.844 0.445 -0.445 N 3.839 1.436 -0.665 C -0.663 0.628 0.4...
[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -0.3028 -1.2685 -2.4399 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.0865 -0.9004 -1.3307 C 0 0 0 0 0 2 0 0 0 0 0 0 0.4087 -0.2926 -0.1146 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6929 -0.3907 0.2151 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.302761 -1.268488 -2.439887 0 VAL=1 M V30 2 C -0.086477 -0.900395 -1.330661 0 VAL=2 M V30 3 C 0.408654 -0.292623 -0.114561 0 VAL=3 M V30 4 C 1.692894 -0.390710 0.21514...
1
-1,820.76711
-73.217947
d89fd710a75d2d07b9ef60e91bc24e2cae093af7fe945651cfd476fa79012f52
[H].[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -0.676 -1.157 -2.318 C -0.315 -0.635 -1.364 C 0.233 0.044 -0.226 C 1.553 -0.110 -0.034 N 2.271 0.539 1.010 S 2.558 -0.980 -1.197 C 4.209 -0.869 -0.572 C 5.008 -2.018 -0.475 C 6.278 -1.916 0.046 C 6.801 -0.683 0.444 C 6.042 0.450 0.300 C 4.774 0.375 -0.223 N 3.973 1.543 -0.385 C -0.611 0.885 0.5...
[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -0.6757 -1.1566 -2.3176 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.3155 -0.6346 -1.3641 C 0 0 0 0 0 2 0 0 0 0 0 0 0.2329 0.0440 -0.2264 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5535 -0.1098 -0.0342 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.675707 -1.156566 -2.317626 0 VAL=1 M V30 2 C -0.315458 -0.634635 -1.364072 0 VAL=2 M V30 3 C 0.232869 0.043959 -0.226424 0 VAL=3 M V30 4 C 1.553463 -0.109846 -0.03415...
1
-1,820.854132
-73.295553
0431fb71b87e6a7ec29efee4f1576c70cfefe5dd0bfe60cbcf275cf96c6ed0fc
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -0.363 -1.445 -2.324 C -0.263 -0.960 -1.243 C 0.245 -0.145 -0.144 C 1.609 -0.157 -0.052 N 2.299 0.892 0.811 S 2.656 -1.051 -1.139 C 4.286 -0.867 -0.431 C 5.050 -1.987 0.022 C 6.294 -1.797 0.582 C 6.870 -0.458 0.455 C 6.204 0.665 -0.084 C 4.873 0.456 -0.503 N 4.047 1.578 -0.966 C -0.699 0.662 0....
[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.3635 -1.4452 -2.3244 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.2631 -0.9597 -1.2435 C 0 0 0 0 0 2 0 0 0 0 0 0 0.2449 -0.1451 -0.1441 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6092 -0.1565 -0.0523 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.363475 -1.445200 -2.324381 0 VAL=1 M V30 2 C -0.263126 -0.959735 -1.243499 0 VAL=2 M V30 3 C 0.244861 -0.145080 -0.144127 0 VAL=3 M V30 4 C 1.609203 -0.156506 -0.0523...
1
-1,820.803483
-73.246125
66ca117f8a7afbb2b1767e88291d09aa5fc3bfc96887d6b12a6f4892cc4ae077
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -0.841 -1.640 0.075 C -0.935 -0.557 0.454 C -0.993 0.746 1.037 C -2.218 1.268 1.315 N -2.365 2.561 2.017 S -3.816 0.660 0.953 C -3.573 -0.193 -0.592 C -3.032 0.478 -1.684 C -2.871 -0.177 -2.893 C -3.265 -1.508 -3.012 C -3.812 -2.177 -1.935 C -3.979 -1.530 -0.703 N -4.467 -2.217 0.376 C 0.298 1....
[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.8408 -1.6398 0.0753 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.9345 -0.5567 0.4538 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.9935 0.7460 1.0365 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2178 1.2676 1.3148 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.840782 -1.639769 0.075279 0 VAL=1 M V30 2 C -0.934522 -0.556736 0.453823 0 VAL=2 M V30 3 C -0.993466 0.746027 1.036505 0 VAL=3 M V30 4 C -2.217835 1.267636 1.314770 0...
1
-1,820.858029
-73.303012
53c4d11d9a7abd3bb1d76d460ef1136f4ce99d0c50439c23fd5a4dbc98ee7cff
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -0.892 -1.539 0.401 C -0.803 -0.399 0.563 C -0.805 0.886 1.166 C -2.133 1.381 1.384 N -2.475 2.389 2.389 S -3.542 0.963 0.468 C -3.283 -0.278 -0.786 C -2.834 0.132 -2.110 C -2.980 -0.758 -3.152 C -3.612 -1.959 -3.075 C -3.951 -2.394 -1.759 C -3.810 -1.573 -0.672 N -4.302 -1.970 0.563 C 0.497 1....
[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.8916 -1.5389 0.4007 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.8031 -0.3991 0.5634 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.8055 0.8861 1.1656 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1331 1.3805 1.3844 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.891604 -1.538893 0.400739 0 VAL=1 M V30 2 C -0.803110 -0.399092 0.563388 0 VAL=2 M V30 3 C -0.805457 0.886109 1.165630 0 VAL=3 M V30 4 C -2.133122 1.380503 1.384369 0...
1
-1,820.738909
-73.205076
e116a90f418cbe91fc3c270afb19d89fdee6603a8cfab6e67fe59090ceef082f
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -1.381 -1.626 -0.127 C -1.166 -0.532 0.176 C -1.018 0.756 0.831 C -2.281 1.079 1.251 N -2.408 2.413 2.083 S -3.968 0.818 0.907 C -3.944 -0.021 -0.604 C -3.560 0.790 -1.796 C -3.176 0.106 -2.948 C -3.373 -1.267 -3.036 C -3.954 -1.903 -1.992 C -4.142 -1.402 -0.678 N -4.522 -2.175 0.327 C 0.248 1....
[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -1.3814 -1.6260 -0.1269 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.1658 -0.5322 0.1760 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.0184 0.7557 0.8310 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2811 1.0792 1.2511 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.381379 -1.625976 -0.126903 0 VAL=1 M V30 2 C -1.165784 -0.532227 0.176041 0 VAL=2 M V30 3 C -1.018402 0.755668 0.830991 0 VAL=3 M V30 4 C -2.281105 1.079168 1.251142 ...
1
-1,820.750577
-73.212934
c8bd076be6d18669e35d08419826d625dfe3cdb68df371216995666c1aedc900
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -1.210 -1.299 -0.565 C -1.136 -0.448 0.192 C -1.048 0.667 1.126 C -2.303 1.106 1.397 N -2.508 1.768 2.717 S -3.702 1.191 0.438 C -3.597 -0.089 -0.833 C -2.781 0.196 -1.925 C -2.425 -0.750 -2.853 C -2.697 -2.082 -2.617 C -3.486 -2.453 -1.490 C -4.040 -1.425 -0.661 N -4.844 -1.703 0.391 C 0.215 1...
[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -1.2103 -1.2992 -0.5655 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.1356 -0.4477 0.1924 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.0477 0.6669 1.1263 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3033 1.1057 1.3972 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.210336 -1.299169 -0.565459 0 VAL=1 M V30 2 C -1.135647 -0.447652 0.192418 0 VAL=2 M V30 3 C -1.047681 0.666907 1.126279 0 VAL=3 M V30 4 C -2.303300 1.105715 1.397241 ...
1
-1,820.71327
-73.189639
c8ae83b935ed3327eb54a12885d37b6658b0a8bd37562291cacc6b741d15302d
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -0.845 -1.598 -0.228 C -0.966 -0.568 0.269 C -1.028 0.715 0.895 C -2.221 1.189 1.344 N -2.302 2.503 2.059 S -3.827 0.537 1.108 C -3.678 -0.205 -0.512 C -3.206 0.554 -1.603 C -3.038 -0.038 -2.860 C -3.389 -1.359 -3.021 C -3.911 -2.122 -1.967 C -4.033 -1.558 -0.678 N -4.465 -2.296 0.416 C 0.270 1...
[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.8454 -1.5979 -0.2275 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.9664 -0.5681 0.2694 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.0278 0.7148 0.8945 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2210 1.1889 1.3443 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.845385 -1.597896 -0.227507 0 VAL=1 M V30 2 C -0.966415 -0.568124 0.269402 0 VAL=2 M V30 3 C -1.027781 0.714766 0.894539 0 VAL=3 M V30 4 C -2.220979 1.188906 1.344282 ...
1
-1,820.841439
-73.28855
81263535febea1b9e8e15e19efd3ef22833c2f4aaa8f56c20c0252dc17f588e1
[H].[H].[H].[H]C1C([H])C([H])C(N([H])[H])C(SC(N)C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -1.043 -1.701 0.658 C -0.981 -0.500 0.769 C -1.005 0.872 1.145 C -2.259 1.280 1.397 N -2.524 2.654 1.940 S -3.796 0.475 1.088 C -3.577 -0.253 -0.587 C -3.124 0.625 -1.589 C -3.069 0.255 -2.996 C -3.342 -1.078 -3.244 C -3.853 -1.947 -2.241 C -3.990 -1.570 -0.834 N -4.475 -2.504 0.038 C 0.261 1.4...
[V2000] ChemNLP 3D 43 41 0 0 0 0 0 0 0 0999 V2000 -1.0431 -1.7012 0.6579 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.9812 -0.5000 0.7690 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.0053 0.8717 1.1447 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2594 1.2801 1.3967 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 41 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.043079 -1.701170 0.657935 0 VAL=1 M V30 2 C -0.981235 -0.499991 0.769011 0 VAL=2 M V30 3 C -1.005329 0.871711 1.144657 0 VAL=3 M V30 4 C -2.259366 1.280145 1.396663 0...
1
-1,820.694218
-73.155835
3be2591dd53a57c0a410fe8bd433eda995170190766b52d8d388889ad1b881aa
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])([H])[H])N([H])[H])C1[H]
[XYZ] 43 H17 C18 S2 N6 N -0.807 -1.699 0.200 C -0.911 -0.605 0.546 C -0.974 0.708 1.083 C -2.207 1.202 1.376 N -2.394 2.513 2.013 S -3.776 0.516 1.029 C -3.551 -0.212 -0.577 C -2.865 0.445 -1.604 C -2.646 -0.161 -2.826 C -3.263 -1.412 -3.092 C -4.032 -2.051 -2.099 C -4.159 -1.482 -0.806 N -4.780 -2.179 0.188 C 0.301 1....
[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.8070 -1.6986 0.1999 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.9109 -0.6046 0.5457 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.9740 0.7075 1.0830 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2074 1.2017 1.3761 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.806977 -1.698561 0.199880 0 VAL=1 M V30 2 C -0.910898 -0.604550 0.545721 0 VAL=2 M V30 3 C -0.974025 0.707550 1.083003 0 VAL=3 M V30 4 C -2.207377 1.201655 1.376126 0...
1
-1,820.844423
-73.293104
43706ab0904d63f61223f5f17d795126cc9fc02bd8463662c4235bf1e3d4c525
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 0.377 1.888 0.420 C 0.895 0.973 0.902 C 1.378 -0.170 1.571 C 2.700 -0.413 1.793 N 3.138 -1.489 2.527 S 4.057 0.515 1.183 C 3.406 1.331 -0.253 C 3.464 2.717 -0.321 C 3.012 3.385 -1.449 C 2.493 2.660 -2.516 C 2.444 1.277 -2.466 C 2.916 0.595 -1.342 N 2.845 -0.784 -1.283 C 0.294 -1.043 2.099 C 0.3...
[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 0.3771 1.8884 0.4203 N 0 0 0 0 0 1 0 0 0 0 0 0 0.8949 0.9733 0.9019 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3780 -0.1701 1.5706 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6999 -0.4134 1.7931 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.377126 1.888409 0.420282 0 VAL=1 M V30 2 C 0.894855 0.973321 0.901861 0 VAL=2 M V30 3 C 1.378008 -0.170118 1.570623 0 VAL=3 M V30 4 C 2.699914 -0.413421 1.793076 0 VAL...
0
-1,820.512689
-73.201252
43f1c095299f047690d06c32f45763468344096caf8d31c0da7666f297958f5b
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 0.518 1.801 0.383 C 1.036 0.925 1.019 C 1.509 -0.114 1.770 C 2.807 -0.434 1.884 N 3.340 -1.318 2.813 S 4.035 0.201 0.758 C 3.235 1.213 -0.378 C 3.608 2.578 -0.601 C 2.945 3.474 -1.431 C 1.837 3.046 -2.163 C 1.518 1.644 -2.084 C 2.250 0.767 -1.275 N 1.796 -0.622 -1.253 C 0.371 -0.989 2.358 C 0.4...
[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 0.5185 1.8010 0.3829 N 0 0 0 0 0 1 0 0 0 0 0 0 1.0364 0.9252 1.0194 C 0 0 0 0 0 2 0 0 0 0 0 0 1.5095 -0.1140 1.7697 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8070 -0.4341 1.8845 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.518500 1.801016 0.382927 0 VAL=1 M V30 2 C 1.036383 0.925197 1.019421 0 VAL=2 M V30 3 C 1.509491 -0.114019 1.769682 0 VAL=3 M V30 4 C 2.807044 -0.434131 1.884494 0 VAL...
0
-1,820.40207
-73.113949
bd8e1af244c3b1dbca3b1b2881e2545766754383a5afffc9fadca76da4db9700
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 0.426 1.878 1.579 C 0.934 0.844 1.425 C 1.432 -0.438 1.738 C 2.747 -0.550 1.508 N 3.484 -1.678 1.809 S 3.895 0.701 1.106 C 3.315 1.366 -0.379 C 3.168 2.822 -0.375 C 2.625 3.443 -1.496 C 2.362 2.694 -2.661 C 2.545 1.332 -2.658 C 2.959 0.652 -1.535 N 3.049 -0.742 -1.587 C 0.241 -1.147 2.370 C 0.2...
[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 0.4264 1.8785 1.5792 N 0 0 0 0 0 1 0 0 0 0 0 0 0.9337 0.8435 1.4250 C 0 0 0 0 0 2 0 0 0 0 0 0 1.4325 -0.4384 1.7380 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7475 -0.5495 1.5082 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.426440 1.878451 1.579229 0 VAL=1 M V30 2 C 0.933713 0.843531 1.424954 0 VAL=2 M V30 3 C 1.432474 -0.438361 1.738010 0 VAL=3 M V30 4 C 2.747497 -0.549511 1.508243 0 VAL...
0
-1,820.405273
-73.105815
c1b4655ad972ba3c1b34a5577bf8649cb1def40b03310f03f51e564dbacd8f46
[H].[H]C1CC(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C([H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 0.413 1.925 0.848 C 0.816 0.903 1.219 C 1.333 -0.148 1.963 C 2.646 0.035 2.254 N 3.184 -0.857 3.100 S 3.840 0.736 1.273 C 3.246 1.262 -0.407 C 3.335 2.582 -0.699 C 3.064 3.122 -2.074 C 2.331 2.329 -2.880 C 1.936 1.056 -2.446 C 2.447 0.449 -1.327 N 2.266 -0.904 -0.954 C 0.501 -1.303 2.118 C 0.59...
[V2000] ChemNLP 3D 42 42 0 0 0 0 0 0 0 0999 V2000 0.4131 1.9245 0.8480 N 0 0 0 0 0 1 0 0 0 0 0 0 0.8162 0.9028 1.2190 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3328 -0.1482 1.9627 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6458 0.0348 2.2536 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 42 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.413084 1.924514 0.848048 0 VAL=1 M V30 2 C 0.816208 0.902837 1.219029 0 VAL=2 M V30 3 C 1.332820 -0.148237 1.962672 0 VAL=3 M V30 4 C 2.645812 0.034849 2.253586 0 VAL=...
0
-1,820.39028
-73.100138
aa8d44ca075fe3ee2f981e0a23ec92088e20ef6ee4c818bc758bba6ba90f796e
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 0.303 1.639 0.209 C 0.898 0.849 0.829 C 1.444 -0.273 1.512 C 2.767 -0.268 1.948 N 3.312 -1.345 2.692 S 4.005 0.855 1.393 C 3.326 1.433 -0.122 C 3.534 2.822 -0.393 C 3.193 3.381 -1.638 C 2.828 2.514 -2.691 C 2.593 1.124 -2.425 C 2.891 0.574 -1.176 N 2.787 -0.844 -0.841 C 0.387 -1.284 1.917 C 0.4...
[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 0.3031 1.6388 0.2091 N 0 0 0 0 0 1 0 0 0 0 0 0 0.8980 0.8493 0.8294 C 0 0 0 0 0 2 0 0 0 0 0 0 1.4435 -0.2727 1.5125 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7674 -0.2682 1.9484 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.303129 1.638848 0.209117 0 VAL=1 M V30 2 C 0.897964 0.849252 0.829422 0 VAL=2 M V30 3 C 1.443535 -0.272662 1.512479 0 VAL=3 M V30 4 C 2.767418 -0.268201 1.948421 0 VAL...
0
-1,820.437677
-73.144286
b1ff999e3ded07ff227313061240d963c4cf646fc59fdf20b2b65a514bbda3b7
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 0.490 2.087 0.473 C 0.864 1.106 0.959 C 1.331 -0.110 1.521 C 2.664 -0.402 1.718 N 3.084 -1.608 2.330 S 4.086 0.519 1.251 C 3.507 1.348 -0.243 C 3.589 2.734 -0.250 C 3.254 3.443 -1.396 C 2.748 2.791 -2.493 C 2.583 1.395 -2.506 C 2.917 0.684 -1.334 N 2.688 -0.714 -1.274 C 0.269 -0.998 2.086 C 0.4...
[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 0.4900 2.0874 0.4726 N 0 0 0 0 0 1 0 0 0 0 0 0 0.8640 1.1058 0.9593 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3307 -0.1101 1.5209 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6636 -0.4018 1.7177 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.489984 2.087441 0.472611 0 VAL=1 M V30 2 C 0.863987 1.105814 0.959285 0 VAL=2 M V30 3 C 1.330712 -0.110146 1.520928 0 VAL=3 M V30 4 C 2.663558 -0.401788 1.717743 0 VAL...
0
-1,820.479356
-73.170808
5dbfd9f429a7d67d82ae57f71b1b09b569cf3b758de76b807b58b0d54da16e90
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 0.398 1.960 0.539 C 0.878 1.006 1.004 C 1.364 -0.161 1.643 C 2.693 -0.425 1.798 N 3.133 -1.529 2.492 S 4.017 0.530 1.173 C 3.350 1.321 -0.281 C 3.430 2.710 -0.399 C 2.987 3.349 -1.543 C 2.415 2.592 -2.563 C 2.336 1.209 -2.458 C 2.835 0.553 -1.322 N 2.735 -0.810 -1.221 C 0.290 -1.056 2.146 C 0.3...
[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 0.3981 1.9597 0.5394 N 0 0 0 0 0 1 0 0 0 0 0 0 0.8784 1.0058 1.0043 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3639 -0.1607 1.6432 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6930 -0.4253 1.7976 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.398076 1.959733 0.539405 0 VAL=1 M V30 2 C 0.878380 1.005753 1.004254 0 VAL=2 M V30 3 C 1.363865 -0.160740 1.643231 0 VAL=3 M V30 4 C 2.693024 -0.425315 1.797588 0 VAL...
0
-1,820.509192
-73.198371
6c5fa62d457f6f7e4416e6984843b807420d8d00f46de93064bfd624ad6391c5
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 2.965 1.352 2.070 C 2.217 0.527 1.771 C 1.295 -0.492 1.449 C 1.520 -1.408 0.474 N 0.638 -2.455 0.255 S 2.868 -1.421 -0.648 C 3.063 0.312 -0.998 C 1.997 1.061 -1.481 C 2.164 2.404 -1.782 C 3.410 2.999 -1.612 C 4.480 2.260 -1.137 C 4.316 0.910 -0.815 N 5.384 0.162 -0.360 C 0.032 -0.549 2.249 C 0....
[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 2.9654 1.3523 2.0699 N 0 0 0 0 0 1 0 0 0 0 0 0 2.2166 0.5269 1.7707 C 0 0 0 0 0 2 0 0 0 0 0 0 1.2950 -0.4922 1.4490 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5196 -1.4079 0.4735 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.965390 1.352323 2.069858 0 VAL=1 M V30 2 C 2.216564 0.526912 1.770656 0 VAL=2 M V30 3 C 1.294970 -0.492175 1.448981 0 VAL=3 M V30 4 C 1.519559 -1.407939 0.473546 0 VAL...
0
-1,820.513518
-73.196938
c082fe5b44da56ccc8ef9716c0bdab2f8e4c8b89b9bed329e7faa5e604997ff7
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 2.612 1.706 2.076 C 2.046 0.721 1.888 C 1.259 -0.407 1.735 C 1.530 -1.309 0.769 N 0.653 -2.333 0.494 S 2.903 -1.541 -0.319 C 3.074 0.116 -1.020 C 1.904 0.808 -1.354 C 2.037 2.111 -1.916 C 3.202 2.851 -1.635 C 4.329 2.181 -1.228 C 4.320 0.810 -0.986 N 5.419 0.057 -0.788 C -0.076 -0.397 2.262 C -...
[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 2.6118 1.7055 2.0756 N 0 0 0 0 0 1 0 0 0 0 0 0 2.0459 0.7209 1.8882 C 0 0 0 0 0 2 0 0 0 0 0 0 1.2595 -0.4067 1.7354 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5301 -1.3091 0.7685 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.611842 1.705529 2.075630 0 VAL=1 M V30 2 C 2.045913 0.720896 1.888231 0 VAL=2 M V30 3 C 1.259484 -0.406673 1.735429 0 VAL=3 M V30 4 C 1.530089 -1.309058 0.768533 0 VAL...
0
-1,820.383886
-73.096522
e7147b8f3c657a0b4bdfcac3094a23bc72401132271d8a8b0b6af0b47b2becd9
[H].[H]C1CC([H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C(N([H])[H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 3.082 1.120 2.694 C 2.373 0.490 1.941 C 1.308 -0.280 1.450 C 1.590 -1.285 0.565 N 0.782 -2.456 0.579 S 2.629 -1.325 -0.849 C 3.055 0.400 -1.249 C 2.330 0.909 -2.338 C 2.654 2.184 -2.802 C 3.568 3.010 -2.158 C 4.166 2.549 -0.989 C 3.956 1.216 -0.593 N 4.887 0.607 0.316 C 0.143 -0.536 2.273 C 0.1...
[V2000] ChemNLP 3D 42 42 0 0 0 0 0 0 0 0999 V2000 3.0822 1.1202 2.6937 N 0 0 0 0 0 1 0 0 0 0 0 0 2.3727 0.4905 1.9411 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3079 -0.2804 1.4497 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5905 -1.2852 0.5646 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 42 0 0 0 M V30 BEGIN ATOM M V30 1 N 3.082170 1.120212 2.693727 0 VAL=1 M V30 2 C 2.372693 0.490466 1.941060 0 VAL=2 M V30 3 C 1.307913 -0.280447 1.449748 0 VAL=3 M V30 4 C 1.590464 -1.285220 0.564601 0 VAL...
0
-1,820.397396
-73.094725
a9cfcffc2bf0ae156a8b912a4b86d3c46b8a5b12a88f277ff56d45f8fa1455f8
[H].[H]C1CC([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 2.842 1.189 2.262 C 2.084 0.344 2.026 C 1.172 -0.647 1.587 C 1.306 -1.160 0.400 N 0.469 -2.119 -0.102 S 2.732 -1.283 -0.655 C 3.153 0.448 -1.055 C 2.181 1.424 -1.418 C 2.604 2.630 -1.887 C 3.957 2.999 -1.962 C 4.853 2.141 -1.391 C 4.489 0.839 -1.013 N 5.513 0.007 -0.749 C -0.123 -0.650 2.442 C ...
[V2000] ChemNLP 3D 42 42 0 0 0 0 0 0 0 0999 V2000 2.8419 1.1886 2.2617 N 0 0 0 0 0 1 0 0 0 0 0 0 2.0841 0.3444 2.0257 C 0 0 0 0 0 2 0 0 0 0 0 0 1.1723 -0.6469 1.5874 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3059 -1.1604 0.3999 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 42 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.841941 1.188628 2.261662 0 VAL=1 M V30 2 C 2.084126 0.344379 2.025698 0 VAL=2 M V30 3 C 1.172328 -0.646872 1.587353 0 VAL=3 M V30 4 C 1.305906 -1.160442 0.399895 0 VAL...
0
-1,820.358568
-73.066146
d61d9be93327d73c520095ff4481e90fe57bcdc145a41bd1713d963ad46ca978
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 2.520 1.754 2.153 C 2.054 0.685 1.761 C 1.315 -0.481 1.383 C 1.614 -1.398 0.405 N 0.804 -2.489 0.171 S 2.990 -1.368 -0.644 C 3.120 0.367 -0.941 C 1.973 1.174 -1.078 C 2.157 2.542 -1.286 C 3.483 3.044 -1.388 C 4.675 2.234 -1.244 C 4.471 0.851 -1.020 N 5.601 -0.081 -0.966 C 0.054 -0.632 2.210 C 0...
[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 2.5196 1.7538 2.1531 N 0 0 0 0 0 1 0 0 0 0 0 0 2.0542 0.6851 1.7613 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3150 -0.4812 1.3828 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6144 -1.3981 0.4052 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.519634 1.753777 2.153144 0 VAL=1 M V30 2 C 2.054189 0.685136 1.761294 0 VAL=2 M V30 3 C 1.314972 -0.481156 1.382797 0 VAL=3 M V30 4 C 1.614381 -1.398134 0.405168 0 VAL...
0
-1,820.426343
-73.125839
fd03a8cac1c49724dc1e6f6122bc8b92e62603d3fc176f57b7d0fc0e568acae6
[H]C1C([H])C([H])C(N([H])[H])C(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 3.055 1.283 2.081 C 2.269 0.490 1.777 C 1.313 -0.479 1.420 C 1.520 -1.388 0.430 N 0.615 -2.415 0.206 S 2.900 -1.401 -0.648 C 3.099 0.335 -0.989 C 2.031 1.091 -1.437 C 2.188 2.452 -1.656 C 3.438 3.037 -1.488 C 4.527 2.283 -1.085 C 4.360 0.913 -0.801 N 5.434 0.154 -0.363 C 0.048 -0.529 2.213 C 0....
[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 3.0549 1.2828 2.0810 N 0 0 0 0 0 1 0 0 0 0 0 0 2.2691 0.4901 1.7768 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3128 -0.4792 1.4204 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5205 -1.3884 0.4305 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 3.054868 1.282837 2.081014 0 VAL=1 M V30 2 C 2.269063 0.490050 1.776813 0 VAL=2 M V30 3 C 1.312770 -0.479217 1.420369 0 VAL=3 M V30 4 C 1.520494 -1.388389 0.430470 0 VAL...
0
-1,820.509833
-73.194573
6a99f94ddd1ac11a8d5d38197a5dcec2b86c5f1dafe2acb2bb2273bad944bcea
[H].[H]C1CC(SC(C(CN)C(CN)C(SC2C([H])C([H])C([H])C([H])C2N([H])[H])N([H])[H])N([H])[H])C(N([H])[H])C([H])C1[H]
[XYZ] 42 H16 C18 S2 N6 N 3.469 0.929 2.127 C 2.465 0.323 1.816 C 1.345 -0.513 1.418 C 1.512 -1.403 0.423 N 0.494 -2.318 0.131 S 2.740 -1.430 -0.837 C 2.994 0.332 -1.002 C 2.030 0.873 -1.956 C 2.160 2.258 -2.259 C 3.323 2.999 -1.741 C 4.266 2.379 -0.793 C 4.130 1.070 -0.351 N 5.049 0.436 0.585 C 0.078 -0.497 2.194 C 0.2...
[V2000] ChemNLP 3D 42 42 0 0 0 0 0 0 0 0999 V2000 3.4691 0.9293 2.1275 N 0 0 0 0 0 1 0 0 0 0 0 0 2.4651 0.3228 1.8158 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3449 -0.5129 1.4176 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5121 -1.4030 0.4230 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 42 0 0 0 M V30 BEGIN ATOM M V30 1 N 3.469091 0.929330 2.127455 0 VAL=1 M V30 2 C 2.465095 0.322786 1.815796 0 VAL=2 M V30 3 C 1.344941 -0.512891 1.417625 0 VAL=3 M V30 4 C 1.512144 -1.402966 0.422994 0 VAL...
0
-1,820.38903
-73.098275
6b1b3c0b68fe9ae5fa64080b747b2831afe04f1b43a097a55b4b8958e21636be
[H]C1C([H])C([H])C(C([H])([H])C2([H])NC(O)C3SC4C([H])C([H])C(OC([H])([H])[H])C([H])C4C3N([H])([H])C2([H])[H])C([H])C1[H]
[XYZ] 42 H18 C19 S1 N2 O2 C 6.498 -1.214 -1.555 O 5.222 -0.615 -1.680 C 4.410 -0.486 -0.597 C 4.759 -0.920 0.693 C 3.882 -0.757 1.751 C 2.648 -0.157 1.530 S 1.390 0.170 2.681 C 0.370 0.868 1.473 C 0.985 0.859 0.258 C 2.292 0.280 0.236 C 3.179 0.114 -0.832 N 0.417 1.395 -0.982 C -0.765 2.277 -0.780 C -1.957 1.539 -0.121...
[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 6.4980 -1.2143 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -0.6149 -1.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 -0.4859 -0.5968 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7589 -0.9201 0.6929 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.498010 -1.214270 -1.554939 0 M V30 2 O 5.222064 -0.614944 -1.680408 0 M V30 3 C 4.410305 -0.485864 -0.596812 0 VAL=3 M V30 4 C 4.758868 -0.920148 0.692880 0 VAL=3 M V...
0
-1,393.01985
-69.301351
58086a530c8a86b8f4625d197fe73a4974bddc2c1255546ee1f0f0ca23c3ee7e
[H]C1C([H])C([H])C(C([H])([H])C2([H])NC(O)C3SC4C([H])C([H])C(OC([H])([H])[H])C([H])C4C3N([H])([H])C2([H])[H])C([H])C1[H]
[XYZ] 42 H18 C19 S1 N2 O2 C 6.439 -1.639 -1.431 O 5.656 -0.495 -1.371 C 4.595 -0.547 -0.447 C 4.647 -1.243 0.719 C 3.718 -1.103 1.681 C 2.588 -0.286 1.425 S 1.258 0.114 2.505 C 0.496 1.197 1.330 C 1.067 1.086 0.140 C 2.447 0.378 0.181 C 3.516 0.250 -0.759 N 0.456 1.901 -1.042 C -0.915 2.569 -0.810 C -2.068 1.918 -0.118...
[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 6.4387 -1.6388 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 -0.4948 -1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 -0.5469 -0.4474 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6475 -1.2433 0.7190 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.438744 -1.638836 -1.430609 0 M V30 2 O 5.656478 -0.494771 -1.371196 0 M V30 3 C 4.594710 -0.546869 -0.447382 0 VAL=3 M V30 4 C 4.647457 -1.243254 0.718962 0 VAL=3 M V...
0
-1,392.898065
-69.184444
d9e32aa76579db46a4c1df92c17290c473edfeecd0eeb971e8f51687fe74eb1e
[H]C1C([H])C([H])C(C([H])([H])C([H])(NCO)C([H])([H])N([H])([H])C2CSC3C([H])C([H])C(OC([H])([H])[H])C([H])C32)C([H])C1[H]
[XYZ] 42 H18 C19 S1 N2 O2 C 6.135 -1.694 -1.622 O 4.862 -1.171 -1.776 C 4.338 -0.674 -0.644 C 4.852 -0.738 0.668 C 4.034 -0.262 1.643 C 2.672 0.053 1.545 S 1.493 0.556 2.676 C 0.439 1.209 1.475 C 0.997 1.016 0.266 C 2.189 0.269 0.249 C 2.972 -0.134 -0.804 N 0.416 1.498 -0.980 C -0.754 2.301 -0.626 C -1.939 1.442 -0.026...
[V2000] ChemNLP 3D 42 44 0 0 0 0 0 0 0 0999 V2000 6.1354 -1.6935 -1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 -1.1711 -1.7763 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3384 -0.6743 -0.6440 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8516 -0.7381 0.6684 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 44 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.135448 -1.693517 -1.621872 0 M V30 2 O 4.861901 -1.171056 -1.776262 0 M V30 3 C 4.338368 -0.674323 -0.643977 0 VAL=3 M V30 4 C 4.851629 -0.738129 0.668432 0 VAL=3 M V...
0
-1,392.911836
-69.208238
c35d149f34a067e174d757093854bd1ed2036911411686900e38b064e6504abe
[H]C1C([H])C([H])C(C([H])([H])C2([H])NC(O)C3SC4C([H])C([H])C(OC([H])([H])[H])C([H])C4C3N([H])([H])C2([H])[H])C([H])C1[H]
[XYZ] 42 H18 C19 S1 N2 O2 C 6.089 -1.829 -1.668 O 5.044 -0.881 -1.716 C 4.342 -0.637 -0.540 C 4.652 -1.062 0.821 C 3.868 -0.716 1.873 C 2.660 0.020 1.600 S 1.369 0.445 2.656 C 0.352 1.175 1.465 C 1.142 1.219 0.266 C 2.380 0.503 0.317 C 3.193 0.172 -0.748 N 0.554 1.727 -1.045 C -0.866 2.492 -0.924 C -2.130 1.666 -0.133 ...
[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 6.0893 -1.8285 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 -0.8814 -1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -0.6367 -0.5401 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6525 -1.0619 0.8206 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.089331 -1.828506 -1.668177 0 M V30 2 O 5.044345 -0.881367 -1.715755 0 M V30 3 C 4.342096 -0.636740 -0.540132 0 VAL=3 M V30 4 C 4.652456 -1.061924 0.820625 0 VAL=3 M V...
0
-1,392.911124
-69.204132
285a4b90965b92ee230721d69925fe95b345d686a2a790c205559f3124c31431
[H]C1C([H])C([H])C(C([H])([H])C2([H])NC(O)C3SC4C([H])C([H])C(OC([H])([H])[H])C([H])C4C3N([H])([H])C2([H])[H])C([H])C1[H]
[XYZ] 42 H18 C19 S1 N2 O2 C 6.560 -1.008 -1.635 O 5.135 -0.757 -1.752 C 4.462 -0.410 -0.622 C 4.934 -0.764 0.670 C 4.076 -0.695 1.750 C 2.816 -0.105 1.632 S 1.563 0.221 2.772 C 0.448 0.853 1.539 C 1.043 0.743 0.324 C 2.371 0.221 0.312 C 3.171 0.084 -0.785 N 0.376 1.209 -0.944 C -0.746 2.167 -0.707 C -1.952 1.439 -0.017...
[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 6.5598 -1.0079 -1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 -0.7572 -1.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 -0.4098 -0.6224 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9337 -0.7644 0.6700 C ...
[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.559787 -1.007900 -1.635318 0 M V30 2 O 5.135358 -0.757217 -1.752314 0 M V30 3 C 4.462123 -0.409786 -0.622364 0 VAL=3 M V30 4 C 4.933668 -0.764352 0.670038 0 VAL=3 M V...
0
-1,392.97417
-69.257814