kjappelbaum/chemnlp-qm9-file-translation · Datasets at Hugging Face

SMILES stringlengths 4 105	xyz stringlengths 85 651	mol2000 stringlengths 324 2.48k	mol3000 stringlengths 370 1.91k
[H]N1C([H])(CN)C12C1([H])C([H])([H])C2([H])C1([H])[H]	[XYZ] 17 H8 C7 N2 N 3.146 -0.875 -0.361 C 2.276 -0.234 0.050 C 1.177 0.529 0.588 N 0.553 1.536 -0.334 C -0.207 0.386 0.075 C -0.927 -0.651 -0.797 C -1.378 -1.310 0.545 C -1.567 0.223 0.771 C -2.180 0.275 -0.667 H 1.302 0.807 1.632 H 0.307 2.367 0.201 H -0.547 -1.142 -1.690 H -2.298 -1.896 0.498 H -0.607 -1.809 1.136 H ...	[V2000] RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 3.1458 -0.8753 -0.3614 N 0 0 0 0 0 1 0 0 0 0 0 0 2.2762 -0.2339 0.0502 C 0 0 0 0 0 2 0 0 0 0 0 0 1.1771 0.5291 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 1.5360 -0.3336 N 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 19 0 0 0 M V30 BEGIN ATOM M V30 1 N 3.145795 -0.875261 -0.361416 0 VAL=1 M V30 2 C 2.276187 -0.233873 0.050245 0 VAL=2 M V30 3 C 1.177097 0.529118 0.588476 0 M V30 4 N 0.552646 1.535953 -0.333638 0 M V30 5 ...
[H]OC1NONC1OC([H])O	[XYZ] 11 H2 C3 N2 O4 O 1.408 1.926 0.053 C 1.273 0.601 0.016 N 2.238 -0.267 0.105 O 1.628 -1.503 0.021 N 0.274 -1.383 -0.134 C 0.037 -0.103 -0.129 O -1.174 0.471 -0.269 C -2.281 -0.207 0.220 O -3.374 0.203 0.024 H 2.346 2.139 0.151 H -1.997 -1.108 0.783[\XYZ]	[V2000] RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4075 1.9257 0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 0.6009 0.0157 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2380 -0.2675 0.1046 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6276 -1.5027 0.0212 O 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 11 11 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.407535 1.925683 0.052787 0 M V30 2 C 1.273193 0.600895 0.015746 0 VAL=3 M V30 3 N 2.238042 -0.267475 0.104570 0 VAL=2 M V30 4 O 1.627637 -1.502708 0.021176 0 M V30 5 N ...
[H]C([H])([H])C12C([H])([H])C([H])([H])C1([H])C([H])([H])N1C([H])([H])C12[H]	[XYZ] 22 H13 C8 N1 C 1.601 -1.566 0.516 C 0.705 -0.472 -0.053 C 1.384 0.535 -1.039 C 0.850 1.725 -0.193 C 0.329 0.727 0.885 C -1.179 0.602 1.183 N -1.759 -0.445 0.312 C -1.659 -0.149 -1.122 C -0.651 -1.031 -0.479 H 1.097 -2.114 1.320 H 1.878 -2.292 -0.258 H 2.526 -1.145 0.923 H 2.475 0.460 -1.028 H 1.050 0.483 -2.078 H...	[V2000] RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 1.6008 -1.5659 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 -0.4723 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 0.5349 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 1.7255 -0.1925 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 22 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.600787 -1.565855 0.515621 0 M V30 2 C 0.704503 -0.472319 -0.053279 0 M V30 3 C 1.383694 0.534941 -1.038965 0 M V30 4 C 0.849893 1.725454 -0.192527 0 M V30 5 C 0.328682 ...
[H]N([H])C1([H])C(NC([H])([H])[H])OC(O)C1([H])[H]	[XYZ] 17 H8 C5 N2 O2 C 2.619 -1.250 0.138 N 1.896 -0.008 -0.078 C 0.648 0.005 -0.169 O -0.175 -1.116 -0.080 C -1.505 -0.745 0.033 O -2.374 -1.557 0.080 C -1.586 0.770 0.102 C -0.216 1.245 -0.395 N 0.249 2.481 0.209 H 1.976 -2.119 0.312 H 3.250 -1.447 -0.735 H 3.292 -1.122 0.993 H -2.440 1.138 -0.467 H -1.742 1.053 1.15...	[V2000] RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 2.6190 -1.2503 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -0.0075 -0.0777 N 0 0 0 0 0 2 0 0 0 0 0 0 0.6477 0.0054 -0.1694 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1752 -1.1162 -0.0799 O 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 17 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.618985 -1.250343 0.138170 0 M V30 2 N 1.895974 -0.007502 -0.077667 0 VAL=2 M V30 3 C 0.647652 0.005358 -0.169361 0 VAL=3 M V30 4 O -0.175243 -1.116158 -0.079944 0 M V30...
[H]OC([H])([H])C([H])(CN)C([H])(C([H])([H])[H])C([H])([H])O[H]	[XYZ] 20 H11 C6 N1 O2 C -1.256 -1.801 0.033 C -0.826 -0.352 -0.236 C -1.838 0.630 0.364 O -3.091 0.391 -0.257 C 0.600 -0.065 0.302 C 1.688 -1.000 -0.291 O 2.975 -0.709 0.201 C 1.014 1.318 0.036 N 1.394 2.384 -0.204 H -0.672 -2.521 -0.545 H -1.150 -2.051 1.096 H -2.306 -1.920 -0.239 H -0.821 -0.179 -1.320 H -1.897 0.475...	[V2000] RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.2558 -1.8006 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -0.3520 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 0.6303 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 0.3915 -0.2574 O 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 19 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.255789 -1.800639 0.032914 0 M V30 2 C -0.825963 -0.352036 -0.236042 0 M V30 3 C -1.838263 0.630300 0.363914 0 M V30 4 O -3.090768 0.391489 -0.257439 0 M V30 5 C 0.5996...
[H]NC1OC(O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]	[XYZ] 18 H9 C6 N1 O2 C 1.255 -0.834 1.412 C 0.787 -0.468 -0.014 C 1.912 -0.708 -1.026 C -0.531 -1.188 -0.363 C -1.621 -0.171 -0.084 O -2.800 -0.315 -0.005 O -1.033 1.076 0.059 C 0.349 0.992 -0.008 N 1.109 1.992 -0.026 H 0.463 -0.669 2.150 H 1.542 -1.889 1.453 H 2.116 -0.224 1.695 H 2.221 -1.758 -1.011 H 1.591 -0.459 -2...	[V2000] RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 1.2545 -0.8337 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 -0.4682 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 -0.7080 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 -1.1882 -0.3627 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 18 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.254515 -0.833710 1.411562 0 M V30 2 C 0.787095 -0.468243 -0.013714 0 M V30 3 C 1.912082 -0.707985 -1.026378 0 M V30 4 C -0.530592 -1.188230 -0.362739 0 M V30 5 C -1.620...
[H]N1C([H])([H])C2(CN)N([H])C([H])(C([H])([H])[H])C12[H]	[XYZ] 18 H9 C6 N3 C -2.646 -0.688 -0.059 C -1.184 -0.858 0.299 N -0.244 -0.876 -0.869 C 0.699 0.050 -0.194 C 0.521 1.523 -0.651 N -0.685 1.636 0.215 C -0.400 0.349 0.883 C 2.023 -0.450 0.091 N 3.080 -0.865 0.316 H -2.785 0.237 -0.623 H -2.994 -1.529 -0.666 H -3.263 -0.647 0.846 H -1.040 -1.729 0.954 H 0.151 -1.783 -1.0...	[V2000] RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6463 -0.6876 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -0.8579 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2437 -0.8759 -0.8691 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 0.0503 -0.1940 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 19 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.646338 -0.687638 -0.058804 0 M V30 2 C -1.184244 -0.857852 0.298582 0 M V30 3 N -0.243744 -0.875901 -0.869138 0 M V30 4 C 0.699440 0.050318 -0.194040 0 M V30 5 C 0.520...
[H]OC([H])([H])C([H])([H])OC(O)N1C([H])([H])C1([H])[H]	[XYZ] 18 H9 C5 N1 O3 O -2.861 -1.228 0.412 C -2.821 -0.005 -0.297 C -1.613 0.835 0.075 O -0.456 0.051 -0.276 C 0.736 0.665 -0.107 O 0.875 1.791 0.300 N 1.762 -0.164 -0.542 C 2.071 -1.442 0.078 C 2.998 -0.271 0.202 H -2.032 -1.680 0.223 H -2.828 -0.169 -1.386 H -3.731 0.545 -0.036 H -1.594 1.785 -0.467 H -1.592 1.044 1....	[V2000] RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.8613 -1.2280 0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 -0.0055 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 0.8347 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 0.0510 -0.2765 O 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 18 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.861333 -1.227978 0.412205 0 M V30 2 C -2.820892 -0.005472 -0.297465 0 M V30 3 C -1.612896 0.834714 0.074871 0 M V30 4 O -0.455763 0.050958 -0.276494 0 M V30 5 C 0.7361...
[H]C(O)C1NC2N(C1[H])C([H])([H])C2([H])[H]	[XYZ] 15 H6 C6 N2 O1 O 3.290 -0.570 0.000 C 2.487 0.332 0.000 C 1.031 0.193 0.000 C 0.143 1.272 0.000 N -1.079 0.672 -0.001 C -2.557 0.584 0.000 C -2.372 -0.988 0.000 C -0.885 -0.671 -0.000 N 0.365 -1.034 0.000 H 2.817 1.398 0.000 H 0.309 2.336 0.000 H -3.017 1.005 0.897 H -3.018 1.005 -0.895 H -2.752 -1.491 0.892 H -2...	[V2000] RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 3.2905 -0.5701 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4871 0.3323 0.0002 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0310 0.1932 0.0001 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1430 1.2721 0.0000 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 16 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.290498 -0.570062 0.000023 0 VAL=1 M V30 2 C 2.487059 0.332311 0.000151 0 VAL=3 M V30 3 C 1.030988 0.193247 0.000054 0 VAL=3 M V30 4 C 0.142965 1.272112 0.000018 0 VAL=3 ...
[H]NC1OC([H])([H])C1(N([H])[H])C1([H])N([H])C1([H])[H]	[XYZ] 18 H9 C5 N3 O1 N 0.322 -0.267 1.637 C -0.084 -0.237 0.240 C -0.909 -1.468 -0.223 O -2.037 -0.601 -0.559 C -1.370 0.520 -0.111 N -1.737 1.713 -0.004 C 1.086 0.086 -0.671 C 2.233 0.909 -0.224 N 2.390 -0.544 -0.426 H 0.419 0.687 1.975 H -0.406 -0.690 2.205 H -0.539 -1.997 -1.103 H -1.179 -2.177 0.565 H -2.702 1.845 ...	[V2000] RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 0.3218 -0.2671 1.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -0.2366 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -1.4681 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 -0.6011 -0.5587 O 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 19 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.321753 -0.267088 1.637471 0 M V30 2 C -0.083943 -0.236637 0.239854 0 M V30 3 C -0.909458 -1.468085 -0.222722 0 M V30 4 O -2.037203 -0.601081 -0.558699 0 M V30 5 C -1.36...
[H]CCC1NC([H])N(C([H])([H])C([H])([H])[H])C1[H]	[XYZ] 17 H8 C7 N2 C -2.974 -0.884 0.637 C -2.339 -0.119 -0.526 N -0.938 0.207 -0.296 C -0.431 1.420 0.083 N 0.866 1.394 0.259 C 1.240 0.088 -0.016 C 0.128 -0.654 -0.359 C 2.580 -0.361 0.054 C 3.716 -0.757 0.110 H -2.463 -1.835 0.807 H -2.925 -0.300 1.560 H -4.025 -1.096 0.416 H -2.410 -0.698 -1.452 H -2.865 0.825 -0.69...	[V2000] RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.9744 -0.8839 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 -0.1186 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 0.2073 -0.2958 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 1.4200 0.0833 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 17 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.974443 -0.883884 0.636543 0 M V30 2 C -2.338723 -0.118586 -0.525986 0 M V30 3 N -0.937629 0.207324 -0.295802 0 M V30 4 C -0.431295 1.419951 0.083326 0 VAL=3 M V30 5 N ...
[H]C1([H])OC([H])([H])C2([H])OC1([H])C(O)C2([H])[H]	[XYZ] 17 H8 C6 O3 O -2.403 0.360 -0.519 C -1.353 -0.055 -0.111 C -0.650 -1.368 -0.471 C 0.700 -1.206 0.250 C 1.705 -0.377 -0.554 O 1.119 0.854 -0.966 C 0.531 1.569 0.117 C -0.411 0.642 0.892 O 0.354 -0.440 1.424 H -1.214 -2.210 -0.058 H -0.592 -1.487 -1.555 H 1.143 -2.146 0.585 H 2.593 -0.195 0.071 H 2.015 -0.892 -1.46...	[V2000] RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.4026 0.3597 -0.5192 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3533 -0.0550 -0.1108 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6496 -1.3682 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 -1.2059 0.2499 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 18 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.402593 0.359730 -0.519169 0 VAL=1 M V30 2 C -1.353330 -0.055036 -0.110778 0 VAL=3 M V30 3 C -0.649575 -1.368164 -0.470970 0 M V30 4 C 0.699895 -1.205896 0.249853 0 M V...
[H]C([H])([H])C(O)C([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])[H]	[XYZ] 21 H12 C7 O2 C 3.143 -0.575 -0.186 C 1.776 -0.020 0.170 O 1.640 0.872 0.978 C 0.582 -0.661 -0.532 C -0.739 0.080 -0.339 C -0.755 1.433 -1.051 C -2.018 -0.759 -0.598 O -2.519 -0.495 0.725 C -1.279 0.136 1.113 H 3.900 -0.153 0.476 H 3.152 -1.668 -0.119 H 3.386 -0.319 -1.224 H 0.818 -0.778 -1.599 H 0.507 -1.686 -0.1...	[V2000] RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 3.1428 -0.5748 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -0.0196 0.1698 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6396 0.8721 0.9777 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5825 -0.6610 -0.5324 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 21 21 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.142785 -0.574827 -0.186008 0 M V30 2 C 1.775857 -0.019649 0.169847 0 VAL=3 M V30 3 O 1.639624 0.872121 0.977660 0 VAL=1 M V30 4 C 0.582492 -0.660990 -0.532406 0 M V30 5...
[H]C(O)C1NC([H])([H])C([H])([H])O1	[XYZ] 12 H5 C4 N1 O2 O -2.649 0.377 0.001 C -1.760 -0.431 -0.000 C -0.304 -0.069 -0.000 N 0.182 1.103 0.001 C 1.644 0.936 -0.001 C 1.871 -0.600 0.002 O 0.529 -1.145 -0.002 H -1.939 -1.525 -0.001 H 2.066 1.426 -0.885 H 2.070 1.431 0.877 H 2.392 -0.970 -0.884 H 2.384 -0.966 0.896[\XYZ]	[V2000] RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.6485 0.3766 0.0009 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7596 -0.4305 -0.0003 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3037 -0.0690 -0.0004 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1821 1.1035 0.0008 N 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 12 12 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.648512 0.376557 0.000873 0 VAL=1 M V30 2 C -1.759562 -0.430524 -0.000263 0 VAL=3 M V30 3 C -0.303741 -0.068987 -0.000388 0 VAL=3 M V30 4 N 0.182100 1.103471 0.000829 0 ...
[H]C1([H])OC1(CN)C([H])([H])C1([H])C([H])([H])C1([H])[H]	[XYZ] 18 H9 C7 N1 O1 N 1.206 2.387 -0.090 C 1.135 1.234 -0.100 C 1.035 -0.218 -0.154 C -0.298 -0.777 -0.621 C -1.431 -0.471 0.336 C -2.211 0.816 0.222 C -2.858 -0.494 -0.150 C 2.293 -0.977 -0.311 O 1.644 -0.892 0.954 H -0.523 -0.372 -1.615 H -0.176 -1.861 -0.732 H -1.260 -0.841 1.343 H -2.522 1.308 1.136 H -1.949 1.500...	[V2000] RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2058 2.3872 -0.0904 N 0 0 0 0 0 1 0 0 0 0 0 0 1.1350 1.2337 -0.1004 C 0 0 0 0 0 2 0 0 0 0 0 0 1.0350 -0.2182 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -0.7772 -0.6212 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 19 0 0 0 M V30 BEGIN ATOM M V30 1 N 1.205751 2.387235 -0.090411 0 VAL=1 M V30 2 C 1.134959 1.233726 -0.100424 0 VAL=2 M V30 3 C 1.035043 -0.218166 -0.154381 0 M V30 4 C -0.298333 -0.777192 -0.621186 0 M V30...
[H]C1C(C([H])([H])[H])C([H])(CN)N([H])C([H])([H])C1([H])[H]	[XYZ] 19 H10 C7 N2 C 1.305 2.076 0.151 C 0.203 1.055 0.115 C -1.016 1.291 -0.373 C -2.110 0.260 -0.452 C -1.561 -1.152 -0.206 N -0.608 -1.212 0.906 C 0.535 -0.322 0.697 C 1.539 -0.995 -0.159 N 2.327 -1.490 -0.844 H 2.184 1.729 -0.406 H 0.980 3.025 -0.283 H 1.639 2.267 1.179 H -1.249 2.288 -0.740 H -2.897 0.498 0.280 H ...	[V2000] RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 1.3050 2.0759 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 1.0552 0.1146 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0156 1.2905 -0.3730 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1101 0.2596 -0.4517 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 19 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.304962 2.075927 0.150728 0 M V30 2 C 0.203298 1.055243 0.114638 0 VAL=3 M V30 3 C -1.015557 1.290527 -0.372980 0 VAL=3 M V30 4 C -2.110148 0.259614 -0.451730 0 M V30 5 ...
[H]N1C(O)N2C3([H])C([H])([H])C([H])([H])C1([H])C23[H]	[XYZ] 17 H8 C6 N2 O1 O 2.356 -0.071 -0.719 C 1.364 0.054 -0.050 N 0.719 1.236 0.270 C -0.663 0.985 0.683 C -1.601 0.848 -0.535 C -1.217 -0.525 -1.152 C -0.687 -1.338 0.030 C -0.540 -0.457 1.216 N 0.661 -1.027 0.598 H 0.954 2.044 -0.287 H -0.997 1.713 1.425 H -2.640 0.824 -0.186 H -1.506 1.683 -1.237 H -2.079 -1.024 -1....	[V2000] RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 2.3558 -0.0709 -0.7191 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3637 0.0537 -0.0502 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7188 1.2359 0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 0.9854 0.6827 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 19 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.355774 -0.070916 -0.719086 0 VAL=1 M V30 2 C 1.363682 0.053712 -0.050230 0 VAL=3 M V30 3 N 0.718751 1.235851 0.270442 0 M V30 4 C -0.662746 0.985390 0.682699 0 M V30 5 ...
[H]C1([H])OC2([H])C3(CN)OC1([H])C23[H]	[XYZ] 14 H5 C6 N1 O2 N -3.275 0.124 -0.212 C -2.127 0.009 -0.122 C -0.711 -0.083 -0.002 O 0.001 -1.149 -0.624 C 1.073 -0.989 0.365 C 2.123 -0.101 -0.281 O 1.413 1.123 -0.551 C 0.248 1.109 0.214 C 0.212 -0.011 1.202 H 1.399 -1.939 0.785 H 2.976 0.090 0.387 H 2.479 -0.513 -1.228 H -0.170 2.086 0.421 H 0.024 0.012 2.265[\...	[V2000] RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 -3.2755 0.1240 -0.2118 N 0 0 0 0 0 1 0 0 0 0 0 0 -2.1273 0.0094 -0.1223 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7107 -0.0833 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -1.1494 -0.6242 O 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 14 16 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.275454 0.124036 -0.211848 0 VAL=1 M V30 2 C -2.127312 0.009370 -0.122292 0 VAL=2 M V30 3 C -0.710688 -0.083256 -0.001627 0 M V30 4 O 0.000678 -1.149444 -0.624151 0 M V...
[H]N([H])C1NNN(C([H])([H])[H])C1N([H])C([H])([H])[H]	[XYZ] 18 H9 C4 N5 C -2.001 -1.607 -0.516 N -0.980 -1.297 0.486 C -0.069 -0.272 0.210 C 1.300 -0.338 0.026 N 2.134 -1.441 0.148 N 1.776 0.905 -0.236 N 0.773 1.754 -0.218 N -0.341 1.070 0.051 C -1.605 1.764 0.150 H -1.512 -1.790 -1.477 H -2.523 -2.523 -0.220 H -2.755 -0.820 -0.665 H -1.362 -1.262 1.423 H 1.654 -2.315 -0....	[V2000] RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.0006 -1.6074 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 -1.2974 0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -0.2724 0.2099 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3001 -0.3379 0.0258 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 18 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.000607 -1.607369 -0.515830 0 M V30 2 N -0.980334 -1.297379 0.485640 0 M V30 3 C -0.068931 -0.272400 0.209913 0 VAL=3 M V30 4 C 1.300132 -0.337915 0.025813 0 VAL=3 M V3...
[H]OC1(C([H])([H])C([H])O)C([H])([H])C([H])C([H])C1([H])[H]	[XYZ] 19 H10 C7 O2 O 0.108 -0.970 1.344 C 0.186 -0.351 0.057 C -1.165 -0.635 -0.613 C -2.330 -0.036 0.147 O -3.127 0.731 -0.333 C 0.520 1.161 0.215 C 2.028 1.185 0.129 C 2.510 0.051 -0.383 C 1.405 -0.921 -0.723 H 0.933 -0.778 1.805 H -1.181 -0.251 -1.636 H -1.304 -1.724 -0.640 H -2.403 -0.357 1.207 H 0.071 1.761 -0.587...	[V2000] RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 0.1081 -0.9697 1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -0.3512 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 -0.6352 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -0.0363 0.1473 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 19 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.108052 -0.969659 1.343780 0 M V30 2 C 0.185645 -0.351196 0.056567 0 M V30 3 C -1.164786 -0.635199 -0.612979 0 M V30 4 C -2.330093 -0.036292 0.147326 0 VAL=3 M V30 5 O -...
[H]N([H])C1NC2([H])C([H])([H])C2([H])N([H])C1O	[XYZ] 16 H7 C5 N3 O1 N 2.082 -1.214 0.165 C 0.837 -0.709 -0.041 N -0.184 -1.456 -0.254 C -1.464 -0.847 -0.369 C -2.125 -0.174 0.820 C -1.606 0.660 -0.328 N -0.376 1.383 -0.200 C 0.837 0.812 -0.011 O 1.872 1.446 0.130 H 2.843 -0.555 0.121 H 2.242 -2.185 -0.043 H -2.128 -1.388 -1.037 H -3.199 -0.272 0.934 H -1.558 -0.150...	[V2000] RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.0818 -1.2143 0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -0.7091 -0.0407 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1838 -1.4564 -0.2541 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4643 -0.8473 -0.3692 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 17 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.081783 -1.214307 0.165022 0 M V30 2 C 0.837048 -0.709092 -0.040701 0 VAL=3 M V30 3 N -0.183810 -1.456374 -0.254149 0 VAL=2 M V30 4 C -1.464250 -0.847325 -0.369169 0 M V...
[H]NC1ONC(C([H])O)N1C([H])([H])[H]	[XYZ] 14 H5 C4 N3 O2 C 0.063 1.952 -0.000 N -0.210 0.523 -0.000 C -1.497 0.005 -0.000 N -2.568 0.670 0.000 O -1.334 -1.370 -0.000 N 0.028 -1.687 0.000 C 0.644 -0.543 -0.000 C 2.121 -0.534 0.000 O 2.802 0.463 0.000 H -0.387 2.409 -0.885 H -0.386 2.408 0.886 H 1.140 2.100 -0.001 H -3.386 0.067 0.000 H 2.545 -1.555 0.000[...	[V2000] RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0626 1.9518 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 0.5230 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 0.0048 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5676 0.6705 0.0000 N 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 14 14 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.062602 1.951827 -0.000011 0 M V30 2 N -0.210403 0.523005 -0.000062 0 M V30 3 C -1.496614 0.004759 -0.000007 0 VAL=3 M V30 4 N -2.567649 0.670467 0.000045 0 VAL=2 M V30 ...
[H]OC1C([H])C([H])C(F)C([H])C1[H]	[XYZ] 13 H5 C6 O1 F1 O -2.744 0.094 -0.000 C -1.381 0.018 -0.000 C -0.692 -1.195 -0.000 C 0.701 -1.210 0.000 C 1.391 -0.008 0.000 F 2.731 -0.018 0.000 C 0.719 1.208 -0.000 C -0.670 1.220 0.000 H -3.110 -0.796 0.000 H -1.241 -2.133 -0.000 H 1.252 -2.144 0.000 H 1.288 2.130 0.000 H -1.220 2.154 0.000[\XYZ]	[V2000] RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.7445 0.0941 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 0.0183 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6920 -1.1947 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7012 -1.2102 0.0000 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 13 13 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.744462 0.094067 -0.000020 0 M V30 2 C -1.381311 0.018254 -0.000000 0 VAL=3 M V30 3 C -0.691966 -1.194706 -0.000006 0 VAL=3 M V30 4 C 0.701234 -1.210199 0.000001 0 VAL=3...
[H]OC([H])([H])C([H])(N1NNNN1)C([H])([H])[H]	[XYZ] 16 H7 C3 N5 O1 C 1.263 1.682 0.023 C 0.842 0.276 -0.401 C 1.638 -0.830 0.306 O 2.981 -0.670 -0.104 N -0.589 0.060 -0.161 N -1.159 0.107 1.032 N -2.416 -0.145 0.820 N -2.605 -0.344 -0.497 N -1.468 -0.219 -1.112 H 1.067 1.838 1.087 H 2.333 1.793 -0.159 H 0.722 2.440 -0.549 H 0.961 0.150 -1.480 H 1.519 -0.725 1.394 ...	[V2000] RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.2628 1.6819 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 0.2761 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 -0.8303 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -0.6700 -0.1037 O 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 16 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.262779 1.681871 0.022927 0 M V30 2 C 0.841872 0.276086 -0.401389 0 M V30 3 C 1.637551 -0.830267 0.305699 0 M V30 4 O 2.981182 -0.670020 -0.103653 0 M V30 5 N -0.589103 ...
[H]N1C2([H])C([H])([H])C3(OC([H])([H])C([H])([H])C3([H])[H])C12[H]	[XYZ] 20 H11 C7 N1 O1 C -1.152 -0.910 0.943 C -2.147 -0.448 -0.126 N -2.090 1.036 -0.132 C -1.079 0.251 -0.885 C -0.014 -0.172 0.157 C 0.822 0.917 0.824 C 2.095 0.919 -0.034 C 2.240 -0.572 -0.359 O 0.914 -1.104 -0.395 H -1.355 -0.577 1.965 H -0.968 -1.986 0.919 H -3.028 -0.967 -0.482 H -2.778 1.362 -0.811 H -0.936 0.37...	[V2000] RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.1524 -0.9104 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -0.4476 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 1.0362 -0.1318 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 0.2507 -0.8847 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 22 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.152372 -0.910424 0.943236 0 M V30 2 C -2.147161 -0.447565 -0.125920 0 M V30 3 N -2.089806 1.036151 -0.131775 0 M V30 4 C -1.079095 0.250663 -0.884690 0 M V30 5 C -0.01...
[H]C([H])([H])C1(C2([H])OC2([H])[H])OC([H])([H])C([H])([H])O1	[XYZ] 19 H10 C6 O3 C 0.097 2.058 -0.199 C -0.062 0.570 0.076 O -1.070 0.383 1.063 C -1.809 -0.771 0.689 C -1.765 -0.704 -0.837 O -0.499 -0.109 -1.099 C 1.245 -0.039 0.583 C 1.775 -1.319 0.102 O 2.330 -0.076 -0.338 H -0.849 2.469 -0.558 H 0.388 2.585 0.715 H 0.871 2.206 -0.955 H -1.337 -1.689 1.066 H -2.814 -0.688 1.109...	[V2000] RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0970 2.0583 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 0.5703 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 0.3827 1.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -0.7712 0.6889 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.097005 2.058308 -0.198648 0 M V30 2 C -0.062403 0.570292 0.075756 0 M V30 3 O -1.069852 0.382683 1.063270 0 M V30 4 C -1.809393 -0.771151 0.688882 0 M V30 5 C -1.765170...
[H]N1C([H])([H])C1(C([H])([H])[H])C([H])([H])CCC([H])([H])[H]	[XYZ] 19 H11 C7 N1 C -3.629 0.071 -0.422 C -2.277 -0.138 0.079 C -1.162 -0.315 0.497 C 0.200 -0.523 0.984 C 1.267 0.136 0.107 C 1.221 1.648 0.059 C 2.562 -0.578 -0.037 N 1.613 -0.515 -1.167 H -4.222 -0.848 -0.362 H -4.153 0.842 0.153 H -3.619 0.389 -1.471 H 0.289 -0.135 2.008 H 0.406 -1.600 1.051 H 1.409 2.077 1.050 H ...	[V2000] RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 -3.6285 0.0706 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 -0.1382 0.0788 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.1620 -0.3150 0.4971 C 0 0 0 0 0 2 0 0 0 0 0 0 0.2005 -0.5234 0.9836 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 19 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.628534 0.070621 -0.422196 0 M V30 2 C -2.277306 -0.138197 0.078821 0 VAL=2 M V30 3 C -1.162024 -0.315048 0.497109 0 VAL=2 M V30 4 C 0.200481 -0.523446 0.983645 0 M V30...
[H]C1([H])C2([H])C(O)C3([H])C([H])([H])C1([H])C23[H]	[XYZ] 16 H8 C7 O1 O -2.379 0.000 -0.393 C -1.240 -0.000 -0.021 C -0.275 -1.114 0.403 C 0.885 -1.294 -0.622 C 1.561 0.000 -0.106 C 0.885 1.294 -0.622 C -0.275 1.114 0.403 C 0.582 -0.000 1.123 H -0.704 -2.003 0.865 H 1.478 -2.173 -0.355 H 0.624 -1.356 -1.683 H 2.649 0.000 -0.034 H 1.478 2.173 -0.355 H 0.624 1.356 -1.683 ...	[V2000] RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -2.3789 0.0000 -0.3933 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.2397 -0.0000 -0.0207 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2753 -1.1138 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 -1.2940 -0.6222 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 18 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.378864 0.000000 -0.393275 0 VAL=1 M V30 2 C -1.239673 -0.000000 -0.020714 0 VAL=3 M V30 3 C -0.275324 -1.113821 0.403290 0 M V30 4 C 0.885303 -1.293967 -0.622178 0 M V...
[H]C1NC2OC([H])([H])C(O)C2([H])C1[H]	[XYZ] 14 H5 C6 N1 O2 C -1.721 -0.896 0.028 O -0.506 -1.672 0.015 C 0.525 -0.814 0.123 N 1.729 -0.963 -0.280 C 2.261 0.362 -0.223 C 1.376 1.316 0.138 O -1.989 1.504 -0.384 C -1.299 0.597 -0.022 C 0.129 0.577 0.523 H -2.331 -1.173 -0.835 H -2.287 -1.096 0.946 H 3.298 0.501 -0.497 H 1.555 2.371 0.273 H -0.012 0.619 1.618[...	[V2000] RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.7209 -0.8959 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 -1.6715 0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 -0.8135 0.1231 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7293 -0.9629 -0.2801 N 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 14 15 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.720934 -0.895944 0.028272 0 M V30 2 O -0.505520 -1.671536 0.014863 0 M V30 3 C 0.525161 -0.813531 0.123077 0 VAL=3 M V30 4 N 1.729269 -0.962901 -0.280133 0 VAL=2 M V30...
[H]N1C(O)C2(C1([H])[H])C1([H])OC2([H])C1([H])[H]	[XYZ] 16 H7 C6 N1 O2 O -1.710 1.674 0.000 C -1.363 0.522 0.000 N -2.045 -0.670 -0.000 C -0.862 -1.544 0.000 C -0.023 -0.247 0.000 C 1.206 0.022 -0.895 C 1.569 1.230 -0.000 C 1.207 0.022 0.895 O 2.000 -0.859 -0.000 H -3.033 -0.872 -0.000 H -0.762 -2.165 0.895 H -0.761 -2.165 -0.894 H 1.314 -0.118 -1.970 H 2.627 1.493 -0...	[V2000] RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -1.7102 1.6744 0.0002 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3629 0.5219 0.0001 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0453 -0.6702 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 -1.5437 0.0003 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 18 0 0 0 M V30 BEGIN ATOM M V30 1 O -1.710196 1.674411 0.000179 0 VAL=1 M V30 2 C -1.362861 0.521887 0.000065 0 VAL=3 M V30 3 N -2.045270 -0.670190 -0.000424 0 M V30 4 C -0.862346 -1.543703 0.000279 0 M V30...
[H]C1ONNC(NC([H])([H])[H])C1F	[XYZ] 13 H4 C4 N3 O1 F1 C -2.884 -0.373 0.000 N -1.750 0.526 -0.000 C -0.558 0.094 -0.000 N -0.236 -1.316 -0.000 N 0.866 -1.824 -0.000 O 2.062 -0.934 0.000 C 1.842 0.392 0.000 C 0.615 0.934 -0.000 F 0.459 2.250 -0.000 H -2.628 -1.437 -0.002 H -3.500 -0.152 0.879 H -3.502 -0.150 -0.877 H 2.752 0.983 0.000[\XYZ]	[V2000] RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.8836 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 0.5265 -0.0001 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5580 0.0939 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2358 -1.3156 -0.0001 N 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 13 13 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.883600 -0.373065 0.000038 0 M V30 2 N -1.749544 0.526454 -0.000058 0 VAL=2 M V30 3 C -0.557974 0.093887 -0.000013 0 VAL=3 M V30 4 N -0.235839 -1.315570 -0.000076 0 VAL=...
[H]C([H])([H])C12OC3([H])C4([H])C3([H])C1(C([H])([H])[H])C42[H]	[XYZ] 19 H10 C8 O1 C -1.827 -1.406 0.068 C -0.512 -0.690 0.038 O 0.504 -1.370 -0.658 C 1.585 -0.498 -0.503 C 1.545 0.229 0.828 C 1.145 0.949 -0.459 C -0.347 0.822 -0.072 C -1.415 1.835 -0.350 C 0.063 0.093 1.214 H -2.219 -1.547 -0.944 H -1.716 -2.391 0.533 H -2.562 -0.839 0.644 H 2.502 -0.827 -0.972 H 2.390 0.374 1.486...	[V2000] RDKit 3D 19 22 0 0 0 0 0 0 0 0999 V2000 -1.8269 -1.4062 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -0.6896 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -1.3704 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 -0.4982 -0.5032 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 22 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.826869 -1.406231 0.067930 0 M V30 2 C -0.511729 -0.689637 0.037784 0 M V30 3 O 0.504367 -1.370352 -0.657974 0 M V30 4 C 1.584731 -0.498247 -0.503155 0 M V30 5 C 1.5448...
[H]C1NC(C([H])([H])[H])C([H])C([H])C1CN	[XYZ] 15 H6 C7 N2 C 3.150 -0.102 0.000 C 1.649 -0.016 -0.000 N 0.986 -1.184 -0.000 C -0.340 -1.161 -0.000 C -1.096 0.022 0.000 C -0.405 1.238 -0.000 C 0.981 1.213 -0.000 C -2.523 -0.027 0.000 N -3.680 -0.070 0.000 H 3.615 0.887 -0.001 H 3.496 -0.654 0.879 H 3.496 -0.655 -0.879 H -0.848 -2.122 -0.000 H -0.950 2.175 -0.0...	[V2000] RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 3.1505 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 -0.0157 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9858 -1.1836 -0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3404 -1.1606 -0.0000 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 15 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.150468 -0.101615 0.000025 0 M V30 2 C 1.649184 -0.015702 -0.000022 0 VAL=3 M V30 3 N 0.985819 -1.183601 -0.000022 0 VAL=2 M V30 4 C -0.340438 -1.160623 -0.000010 0 VAL=3...
[H]C1NC2([H])C([H])([H])C3(C([H])([H])C3([H])[H])C2([H])O1	[XYZ] 18 H9 C7 N1 O1 C 1.807 -0.762 -0.840 C 2.455 -0.109 0.354 C 1.011 0.156 0.041 C 0.350 1.497 -0.339 C -0.929 1.042 0.423 N -2.008 0.550 -0.445 C -1.936 -0.716 -0.410 O -0.990 -1.332 0.346 C -0.193 -0.254 0.889 H 2.074 -0.402 -1.829 H 1.581 -1.821 -0.793 H 2.684 -0.728 1.217 H 3.165 0.693 0.180 H 0.835 2.374 0.099 ...	[V2000] RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 1.8068 -0.7616 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 -0.1093 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 0.1564 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 1.4967 -0.3391 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.806833 -0.761556 -0.840327 0 M V30 2 C 2.455429 -0.109262 0.354449 0 M V30 3 C 1.010912 0.156441 0.040876 0 M V30 4 C 0.350092 1.496667 -0.339128 0 M V30 5 C -0.928992 ...
[H]C1C([H])C23OC([H])([H])C2([H])C1([H])C3([H])[H]	[XYZ] 16 H8 C7 O1 C -1.693 0.191 0.730 O -1.679 0.026 -0.752 C -0.236 -0.117 -0.619 C 1.008 -1.090 -0.783 C 1.235 -0.486 0.709 C 1.448 0.991 0.385 C 0.491 1.234 -0.511 C -0.352 -0.603 0.791 H -1.643 1.251 0.994 H -2.570 -0.289 1.170 H 0.763 -2.155 -0.790 H 1.770 -0.842 -1.525 H 1.897 -0.987 1.414 H 2.219 1.631 0.788 H ...	[V2000] RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -1.6931 0.1909 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 0.0264 -0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -0.1175 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 -1.0903 -0.7828 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 18 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.693109 0.190891 0.729735 0 M V30 2 O -1.679441 0.026388 -0.751818 0 M V30 3 C -0.235942 -0.117499 -0.618788 0 M V30 4 C 1.007677 -1.090293 -0.782795 0 M V30 5 C 1.2346...
[H]C(O)N([H])C([H])(CN)C1([H])C([H])([H])C1([H])[H]	[XYZ] 17 H8 C6 N2 O1 O -2.376 -0.638 -0.803 C -2.280 0.041 0.197 N -1.122 0.605 0.642 C 0.132 0.431 -0.083 C 0.823 1.727 -0.185 N 1.377 2.740 -0.232 C 1.044 -0.628 0.516 C 0.750 -2.077 0.224 C 1.955 -1.413 -0.393 H -3.136 0.279 0.856 H -1.128 1.147 1.492 H -0.161 0.113 -1.090 H 1.424 -0.381 1.503 H 0.908 -2.793 1.022 H...	[V2000] RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.3759 -0.6382 -0.8029 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2798 0.0413 0.1966 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1222 0.6045 0.6423 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 0.4310 -0.0830 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 17 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.375868 -0.638199 -0.802865 0 VAL=1 M V30 2 C -2.279848 0.041292 0.196639 0 VAL=3 M V30 3 N -1.122191 0.604525 0.642342 0 M V30 4 C 0.132419 0.430996 -0.083041 0 M V30 ...
[H]CCC([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H]	[XYZ] 21 H12 C8 O1 C 1.700 0.835 1.328 C 1.340 -0.144 0.225 C -0.086 -0.672 0.252 C -1.177 0.421 0.175 O -1.016 1.284 -0.946 C -2.514 -0.182 0.204 C -3.597 -0.704 0.184 C 2.005 0.037 -1.117 C 2.410 -1.113 -0.227 H 2.764 1.090 1.290 H 1.138 1.771 1.236 H 1.495 0.413 2.319 H -0.240 -1.371 -0.580 H -0.258 -1.246 1.172 H -...	[V2000] RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6999 0.8351 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 -0.1436 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -0.6718 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 0.4206 0.1750 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 21 21 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.699940 0.835061 1.327585 0 M V30 2 C 1.339710 -0.143572 0.225031 0 M V30 3 C -0.086099 -0.671796 0.251790 0 M V30 4 C -1.176705 0.420635 0.175033 0 M V30 5 O -1.015971 ...
[H]C(NC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])[H]	[XYZ] 24 H15 C7 N1 O1 C -4.610 -0.517 -0.000 C -3.115 -0.844 0.000 C -2.225 0.403 -0.000 C -0.725 0.085 0.000 C 0.132 1.358 -0.000 N 1.580 1.243 0.000 C 2.140 0.119 0.000 O 3.491 0.040 -0.000 C 4.024 -1.277 -0.000 H -5.219 -1.426 0.000 H -4.887 0.069 0.883 H -4.887 0.069 -0.884 H -2.874 -1.460 0.877 H -2.874 -1.460 -0....	[V2000] RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 -4.6103 -0.5168 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1147 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 0.4034 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 0.0849 0.0001 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 24 23 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.610327 -0.516781 -0.000066 0 M V30 2 C -3.114716 -0.844230 0.000043 0 M V30 3 C -2.224524 0.403392 -0.000055 0 M V30 4 C -0.725091 0.084913 0.000054 0 M V30 5 C 0.1324...
[H]C([H])([H])C1([H])C2([H])C3([H])C([H])([H])C2(CN)C13[H]	[XYZ] 18 H9 C8 N1 C -2.671 -0.895 0.000 C -1.151 -0.843 -0.000 C -0.424 0.141 -0.945 C -0.665 1.374 -0.000 C 0.824 1.769 0.000 C 0.836 0.225 0.000 C 1.961 -0.671 0.000 N 2.870 -1.386 0.000 C -0.424 0.141 0.945 H -3.115 0.105 -0.000 H -3.042 -1.426 -0.883 H -3.042 -1.426 0.883 H -0.723 -1.852 -0.000 H -0.382 0.161 -2.03...	[V2000] RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.6705 -0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -0.8426 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 0.1414 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 1.3736 -0.0000 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 20 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.670501 -0.895308 0.000004 0 M V30 2 C -1.151421 -0.842610 -0.000010 0 M V30 3 C -0.424385 0.141447 -0.945490 0 M V30 4 C -0.664549 1.373616 -0.000001 0 M V30 5 C 0.824...
[H]C1([H])C2([H])C([H])([H])C13OC(O)C23[H]	[XYZ] 14 H6 C6 O2 O -2.536 -0.455 0.015 C -1.409 -0.118 -0.101 O -0.904 1.198 0.071 C 0.438 0.626 0.007 C 1.829 0.451 -0.670 C 1.392 -0.940 0.012 C 0.967 -0.128 1.251 C -0.033 -0.659 -0.616 H 1.856 0.470 -1.760 H 2.689 0.952 -0.220 H 1.973 -1.861 -0.015 H 1.759 0.353 1.826 H 0.208 -0.584 1.891 H -0.066 -0.676 -1.709[\X...	[V2000] RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 -2.5360 -0.4552 0.0155 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4091 -0.1175 -0.1008 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9036 1.1985 0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 0.6263 0.0071 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 14 16 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.535959 -0.455232 0.015457 0 VAL=1 M V30 2 C -1.409061 -0.117503 -0.100822 0 VAL=3 M V30 3 O -0.903599 1.198497 0.070651 0 M V30 4 C 0.437563 0.626345 0.007134 0 M V30 ...
[H]C(O)C1C(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H]	[XYZ] 20 H11 C7 N1 O1 C 2.784 0.141 0.398 C 1.507 -0.251 -0.352 C 0.924 -1.623 0.061 C -0.598 -1.509 -0.170 C -0.849 -0.021 -0.047 C -2.164 0.539 0.130 O -3.198 -0.103 0.189 C 0.319 0.678 -0.153 N 0.508 2.026 -0.200 H 2.600 0.226 1.475 H 3.557 -0.619 0.250 H 3.203 1.090 0.044 H 1.732 -0.256 -1.430 H 1.388 -2.450 -0.483...	[V2000] RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7837 0.1414 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -0.2512 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -1.6228 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 -1.5090 -0.1696 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.783651 0.141387 0.398208 0 M V30 2 C 1.506553 -0.251237 -0.352007 0 M V30 3 C 0.923949 -1.622783 0.061229 0 M V30 4 C -0.598129 -1.508985 -0.169645 0 M V30 5 C -0.84931...
[H]C1C(CN)NC(C([H])([H])[H])C([H])C1[H]	[XYZ] 15 H6 C7 N2 C -2.413 -1.489 0.000 C -1.339 -0.434 -0.000 N -0.076 -0.873 -0.000 C 0.908 0.034 0.000 C 0.698 1.415 0.000 C -0.616 1.865 0.000 C -1.646 0.933 -0.000 C 2.256 -0.476 0.000 N 3.351 -0.849 -0.000 H -3.413 -1.049 -0.000 H -2.311 -2.132 -0.879 H -2.311 -2.132 0.880 H 1.539 2.097 0.000 H -0.833 2.928 0.000...	[V2000] RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.4128 -1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -0.4337 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0759 -0.8732 -0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 0.9076 0.0340 0.0000 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 15 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.412798 -1.488684 0.000010 0 M V30 2 C -1.338732 -0.433732 -0.000016 0 VAL=3 M V30 3 N -0.075861 -0.873239 -0.000014 0 VAL=2 M V30 4 C 0.907568 0.033967 0.000002 0 VAL=3...
[H]C1NC(OC([H])([H])[H])C(CN)O1	[XYZ] 13 H4 C5 N2 O2 C 2.616 -1.080 0.000 O 1.186 -1.181 -0.000 C 0.506 -0.045 -0.000 C -0.863 0.082 -0.000 O -1.129 1.442 0.000 C 0.074 2.020 0.000 N 1.085 1.203 -0.000 C -1.924 -0.833 0.000 N -2.787 -1.607 0.000 H 2.967 -0.552 -0.890 H 2.967 -0.555 0.892 H 2.977 -2.108 -0.001 H 0.099 3.098 0.000[\XYZ]	[V2000] RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 2.6156 -1.0803 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -1.1814 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 -0.0447 -0.0001 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8633 0.0824 -0.0000 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 13 13 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.615569 -1.080254 0.000110 0 M V30 2 O 1.185594 -1.181356 -0.000170 0 M V30 3 C 0.506158 -0.044684 -0.000061 0 VAL=3 M V30 4 C -0.863328 0.082362 -0.000003 0 VAL=3 M V30...
[H]OC1([H])C(O)OC([H])([H])C1([H])CN	[XYZ] 14 H5 C5 N1 O3 O -0.440 1.973 0.284 C -0.242 0.717 -0.287 C 0.820 -0.136 0.431 C 0.320 -1.567 0.105 O -1.113 -1.459 0.030 C -1.481 -0.172 -0.153 O -2.614 0.211 -0.172 C 2.197 0.095 0.019 N 3.290 0.256 -0.318 H -1.390 2.153 0.227 H 0.010 0.787 -1.359 H 0.728 0.057 1.505 H 0.708 -1.918 -0.856 H 0.564 -2.293 0.880[\...	[V2000] RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4404 1.9729 0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 0.7166 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -0.1360 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -1.5671 0.1048 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 14 14 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.440384 1.972937 0.284128 0 M V30 2 C -0.241754 0.716590 -0.286840 0 M V30 3 C 0.820073 -0.136047 0.430836 0 M V30 4 C 0.320125 -1.567147 0.104850 0 M V30 5 O -1.112862...
[H]CCC([H])(C([H])([H])[H])C1([H])OC([H])([H])OC1([H])[H]	[XYZ] 19 H10 C7 O2 C 2.132 -1.375 -0.280 C 1.251 -0.397 0.522 C 1.499 0.987 0.117 C 1.719 2.120 -0.221 C -0.241 -0.778 0.399 C -1.221 0.129 1.177 O -2.327 0.260 0.296 C -1.760 0.240 -0.987 O -0.692 -0.689 -0.951 H 1.861 -1.339 -1.338 H 3.188 -1.118 -0.179 H 1.986 -2.398 0.081 H 1.509 -0.494 1.587 H 1.914 3.121 -0.516 H...	[V2000] RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 2.1316 -1.3754 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -0.3968 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 0.9866 0.1172 C 0 0 0 0 0 2 0 0 0 0 0 0 1.7186 2.1196 -0.2210 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 19 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.131581 -1.375413 -0.280439 0 M V30 2 C 1.250817 -0.396842 0.521687 0 M V30 3 C 1.499455 0.986627 0.117201 0 VAL=2 M V30 4 C 1.718635 2.119605 -0.221019 0 VAL=2 M V30 5 ...
[H]OC1([H])C([H])(O[H])C2([H])N(C([H])O)C12[H]	[XYZ] 16 H7 C5 N1 O3 O 2.042 1.508 -0.120 C 0.984 0.828 0.484 C -0.280 0.637 -0.387 C -0.085 -0.861 -0.402 C 1.180 -0.758 0.456 O 2.307 -1.122 -0.316 N -1.150 -0.241 0.374 C -2.502 -0.404 0.119 O -3.272 0.489 -0.133 H 2.434 0.888 -0.753 H 0.793 1.279 1.461 H -0.691 1.296 -1.141 H -0.298 -1.587 -1.178 H 1.152 -1.285 1.4...	[V2000] RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.0416 1.5084 -0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 0.8281 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 0.6367 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 -0.8605 -0.4017 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 17 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.041551 1.508428 -0.120182 0 M V30 2 C 0.984133 0.828075 0.484378 0 M V30 3 C -0.279809 0.636726 -0.386617 0 M V30 4 C -0.085158 -0.860540 -0.401739 0 M V30 5 C 1.179674...
[H]C([H])([H])C([H])([H])C([H])([H])OC1([H])C2([H])C([H])([H])C([H])([H])C12[H]	[XYZ] 23 H14 C8 O1 C 3.822 0.333 0.270 C 2.518 0.269 -0.529 C 1.395 -0.408 0.243 O 0.234 -0.431 -0.571 C -0.864 -1.019 0.053 C -1.748 -0.277 1.016 C -1.846 1.203 0.623 C -2.340 0.790 -0.799 C -2.241 -0.688 -0.398 H 4.178 -0.669 0.534 H 4.612 0.823 -0.306 H 3.693 0.894 1.202 H 2.192 1.279 -0.804 H 2.673 -0.275 -1.468 H ...	[V2000] RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 3.8223 0.3326 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 0.2694 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 -0.4082 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -0.4310 -0.5707 O 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 23 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.822261 0.332609 0.269799 0 M V30 2 C 2.518202 0.269367 -0.529004 0 M V30 3 C 1.395198 -0.408223 0.243311 0 M V30 4 O 0.233985 -0.431004 -0.570692 0 M V30 5 C -0.863706 ...
[H]C([H])([H])C(O)C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H]	[XYZ] 23 H14 C8 O1 C -0.812 1.986 0.149 C -0.475 0.544 -0.287 C 0.853 0.076 0.300 C 1.485 -1.251 -0.211 C 2.878 -0.572 -0.124 C 2.163 0.807 -0.111 C -1.625 -0.371 0.152 C -2.729 -0.613 -0.861 O -1.656 -0.859 1.259 H -1.752 2.336 -0.290 H -0.904 2.042 1.238 H -0.020 2.673 -0.166 H -0.414 0.523 -1.384 H 0.760 0.041 1.389...	[V2000] RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.8115 1.9860 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 0.5439 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 0.0758 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4847 -1.2507 -0.2106 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 23 23 0 0 0 M V30 BEGIN ATOM M V30 1 C -0.811501 1.985995 0.148688 0 M V30 2 C -0.475054 0.543858 -0.286668 0 M V30 3 C 0.853139 0.075830 0.300081 0 M V30 4 C 1.484723 -1.250690 -0.210582 0 M V30 5 C 2.877996 ...
[H]OC12C3([H])C(O)C1([H])C([H])([H])C2([H])C3([H])[H]	[XYZ] 17 H8 C7 O2 O -1.709 1.549 -0.000 C -0.765 0.549 -0.000 C -1.152 -0.966 0.000 C -0.320 -1.161 -1.292 C 0.324 0.250 -1.121 C 1.371 0.262 -0.000 O 2.564 0.384 -0.000 C 0.324 0.250 1.121 C -0.320 -1.160 1.292 H -1.263 2.404 0.000 H -2.180 -1.328 0.000 H 0.355 -2.020 -1.340 H -0.964 -1.167 -2.174 H 0.522 0.845 -2.013...	[V2000] RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 -1.7088 1.5490 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 0.5488 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 -0.9662 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 -1.1605 -1.2917 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 19 0 0 0 M V30 BEGIN ATOM M V30 1 O -1.708812 1.548958 -0.000353 0 M V30 2 C -0.764768 0.548803 -0.000142 0 M V30 3 C -1.152449 -0.966234 0.000163 0 M V30 4 C -0.319735 -1.160523 -1.291720 0 M V30 5 C 0.324...
[H]NC1NC(C([H])([H])[H])N([H])NC1N([H])[H]	[XYZ] 16 H7 C4 N5 C 2.937 0.276 0.030 C 1.446 0.082 -0.012 N 0.649 1.114 -0.002 C -0.713 0.874 -0.002 N -1.631 1.772 -0.024 C -1.152 -0.547 0.013 N -2.487 -0.753 0.076 N -0.325 -1.551 -0.021 N 0.998 -1.187 -0.036 H 3.468 -0.525 -0.493 H 3.183 1.233 -0.430 H 3.289 0.298 1.067 H -1.198 2.697 -0.042 H -3.053 0.069 -0.075 ...	[V2000] RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.9369 0.2758 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 0.0819 -0.0118 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6492 1.1141 -0.0018 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.7133 0.8741 -0.0021 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 16 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.936877 0.275845 0.030032 0 M V30 2 C 1.445937 0.081940 -0.011832 0 VAL=3 M V30 3 N 0.649200 1.114080 -0.001775 0 VAL=2 M V30 4 C -0.713315 0.874060 -0.002100 0 VAL=3 M ...
[H]C1C([H])C(C([H])([H])[H])C(C([H])([H])[H])C(C([H])([H])[H])C1[H]	[XYZ] 21 H12 C9 C 2.550 -0.615 0.000 C 1.211 0.083 -0.000 C 1.160 1.477 -0.000 C -0.060 2.144 -0.000 C -1.239 1.411 -0.000 C -1.222 0.014 -0.000 C -2.538 -0.733 0.000 C 0.014 -0.659 -0.000 C 0.088 -2.169 -0.000 H 2.675 -1.259 -0.879 H 3.368 0.110 0.001 H 2.675 -1.260 0.878 H 2.087 2.042 0.000 H -0.090 3.229 -0.000 H -2...	[V2000] RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.5501 -0.6148 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 0.0828 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1595 1.4772 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0595 2.1441 -0.0000 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 21 21 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.550147 -0.614771 0.000067 0 M V30 2 C 1.211241 0.082791 -0.000018 0 VAL=3 M V30 3 C 1.159524 1.477212 -0.000005 0 VAL=3 M V30 4 C -0.059524 2.144113 -0.000023 0 VAL=3 M ...
[H]OC1NNN(C([H])([H])[H])C1C([H])([H])[H]	[XYZ] 15 H7 C4 N3 O1 C -2.416 -0.106 0.000 N -0.986 -0.317 -0.000 N -0.496 -1.566 -0.000 N 0.813 -1.472 0.000 C 1.147 -0.165 0.000 O 2.427 0.263 0.000 C 0.011 0.617 -0.000 C -0.189 2.092 -0.000 H -2.728 0.450 -0.890 H -2.885 -1.090 -0.002 H -2.729 0.446 0.892 H 2.982 -0.527 -0.000 H -0.740 2.437 -0.883 H -0.736 2.437 0...	[V2000] RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.4164 -0.1058 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 -0.3167 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 -1.5658 -0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 0.8125 -1.4721 0.0000 N 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 15 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.416429 -0.105755 0.000088 0 M V30 2 N -0.985550 -0.316739 -0.000104 0 M V30 3 N -0.496056 -1.565824 -0.000044 0 VAL=2 M V30 4 N 0.812525 -1.472061 0.000019 0 VAL=2 M V...
[H]OC1([H])C2([H])OC3([H])C([H])([H])C1([H])C3([H])C2([H])[H]	[XYZ] 19 H10 C7 O2 O -2.238 -0.169 0.073 C -1.030 -0.515 -0.565 C -0.159 0.692 -1.057 C -0.065 1.757 0.060 C 0.952 0.817 0.739 O 0.279 -0.270 1.409 C -0.034 -1.226 0.374 C 1.248 -1.293 -0.459 C 1.294 0.217 -0.666 H -2.000 0.095 0.971 H -1.301 -1.161 -1.408 H -0.382 1.009 -2.076 H 0.419 2.672 -0.295 H -0.972 2.021 0.610...	[V2000] RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 -2.2382 -0.1693 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -0.5154 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 0.6916 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 1.7573 0.0602 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 21 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.238217 -0.169290 0.073488 0 M V30 2 C -1.030088 -0.515404 -0.565423 0 M V30 3 C -0.158956 0.691569 -1.057249 0 M V30 4 C -0.065125 1.757265 0.060246 0 M V30 5 C 0.9523...
[H]C1C(O)OC([H])([H])OC(O)C1[H]	[XYZ] 13 H4 C5 O4 O 2.682 -0.495 -0.523 C 1.593 -0.210 -0.108 O 1.175 1.086 -0.147 C 0.000 1.454 0.540 O -1.175 1.086 -0.146 C -1.593 -0.210 -0.108 O -2.682 -0.495 -0.523 C -0.669 -1.247 0.430 C 0.669 -1.247 0.430 H 0.000 1.044 1.555 H 0.000 2.542 0.561 H -1.201 -2.139 0.745 H 1.201 -2.139 0.745[\XYZ]	[V2000] RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 2.6820 -0.4949 -0.5229 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5932 -0.2101 -0.1083 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1749 1.0861 -0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4540 0.5400 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 13 13 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.681964 -0.494897 -0.522919 0 VAL=1 M V30 2 C 1.593173 -0.210132 -0.108333 0 VAL=3 M V30 3 O 1.174889 1.086143 -0.146513 0 M V30 4 C 0.000009 1.454018 0.540037 0 M V30 5...
[H]OC12C([H])([H])OC1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])[H]	[XYZ] 21 H12 C7 O2 C 3.140 -0.040 0.147 C 1.741 0.352 0.635 C 0.679 0.209 -0.449 C 0.222 -1.222 -0.897 C -1.252 -0.829 -0.655 O -1.701 -1.181 0.672 C -1.377 0.120 1.203 C -0.795 0.585 -0.148 O -1.149 1.837 -0.641 H 3.882 0.060 0.945 H 3.163 -1.078 -0.200 H 3.459 0.595 -0.688 H 1.475 -0.270 1.499 H 1.753 1.391 0.991 H 0...	[V2000] RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 3.1401 -0.0395 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 0.3520 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.2095 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -1.2219 -0.8966 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 21 22 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.140136 -0.039522 0.146608 0 M V30 2 C 1.741043 0.352041 0.634981 0 M V30 3 C 0.678643 0.209496 -0.448586 0 M V30 4 C 0.222446 -1.221862 -0.896619 0 M V30 5 C -1.252049 ...
[H]OC1(CN)C2([H])N([H])C1(C([H])([H])[H])C2([H])[H]	[XYZ] 17 H8 C6 N2 O1 C -1.308 1.564 -0.949 C -0.831 0.463 -0.054 C -0.595 0.434 1.481 C -0.340 -1.002 0.973 N -1.536 -0.896 0.038 C 0.477 -0.412 -0.228 O 0.596 -1.172 -1.383 C 1.761 0.223 0.057 N 2.764 0.744 0.294 H -2.312 1.897 -0.666 H -0.633 2.423 -0.887 H -1.337 1.221 -1.988 H 0.242 1.004 1.893 H -1.499 0.551 2.085...	[V2000] RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3083 1.5641 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 0.4629 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 0.4344 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 -1.0019 0.9725 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 18 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.308325 1.564094 -0.949299 0 M V30 2 C -0.830513 0.462921 -0.053569 0 M V30 3 C -0.595113 0.434439 1.481353 0 M V30 4 C -0.339635 -1.001899 0.972518 0 M V30 5 N -1.5364...
[H]NC1C(N([H])[H])NN([H])C([H])C1C([H])([H])[H]	[XYZ] 17 H8 C5 N4 C -2.583 -0.601 0.053 C -1.229 0.038 0.024 C -1.055 1.386 -0.002 N 0.181 1.944 -0.043 N 1.332 1.237 0.006 C 1.223 -0.060 -0.000 N 2.399 -0.795 -0.019 C -0.054 -0.811 -0.026 N -0.168 -2.099 -0.082 H -2.689 -1.245 0.932 H -3.382 0.146 0.062 H -2.716 -1.257 -0.815 H -1.881 2.088 -0.003 H 0.311 2.940 -0.0...	[V2000] RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.5835 -0.6013 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 0.0379 0.0243 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0550 1.3855 -0.0018 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1812 1.9435 -0.0427 N 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 17 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.583467 -0.601280 0.052507 0 M V30 2 C -1.228562 0.037876 0.024287 0 VAL=3 M V30 3 C -1.054967 1.385539 -0.001786 0 VAL=3 M V30 4 N 0.181164 1.943543 -0.042652 0 M V30 ...
[H]C(O)N([H])C(O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	[XYZ] 20 H11 C6 N1 O2 C 2.180 1.202 0.832 C 2.018 0.118 -0.241 C 3.281 -0.746 -0.355 C 0.789 -0.762 0.030 C -0.540 -0.035 -0.173 O -0.653 1.029 -0.724 N -1.637 -0.760 0.330 C -2.987 -0.425 0.279 O -3.465 0.561 -0.209 H 3.044 1.838 0.613 H 1.297 1.843 0.884 H 2.343 0.755 1.821 H 1.846 0.618 -1.201 H 3.482 -1.281 0.581 H...	[V2000] RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 2.1803 1.2022 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 0.1176 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -0.7458 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -0.7616 0.0301 C 0 ...	[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 19 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.180315 1.202150 0.832479 0 M V30 2 C 2.018063 0.117645 -0.241185 0 M V30 3 C 3.280576 -0.745831 -0.354867 0 M V30 4 C 0.788793 -0.761582 0.030121 0 M V30 5 C -0.539615 ...

[H]N1C([H])(CN)C12C1([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 17 H8 C7 N2 N 3.146 -0.875 -0.361 C 2.276 -0.234 0.050 C 1.177 0.529 0.588 N 0.553 1.536 -0.334 C -0.207 0.386 0.075 C -0.927 -0.651 -0.797 C -1.378 -1.310 0.545 C -1.567 0.223 0.771 C -2.180 0.275 -0.667 H 1.302 0.807 1.632 H 0.307 2.367 0.201 H -0.547 -1.142 -1.690 H -2.298 -1.896 0.498 H -0.607 -1.809 1.136 H ...

[V2000] RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 3.1458 -0.8753 -0.3614 N 0 0 0 0 0 1 0 0 0 0 0 0 2.2762 -0.2339 0.0502 C 0 0 0 0 0 2 0 0 0 0 0 0 1.1771 0.5291 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 1.5360 -0.3336 N 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 19 0 0 0 M V30 BEGIN ATOM M V30 1 N 3.145795 -0.875261 -0.361416 0 VAL=1 M V30 2 C 2.276187 -0.233873 0.050245 0 VAL=2 M V30 3 C 1.177097 0.529118 0.588476 0 M V30 4 N 0.552646 1.535953 -0.333638 0 M V30 5 ...

[H]OC1NONC1OC([H])O

[XYZ] 11 H2 C3 N2 O4 O 1.408 1.926 0.053 C 1.273 0.601 0.016 N 2.238 -0.267 0.105 O 1.628 -1.503 0.021 N 0.274 -1.383 -0.134 C 0.037 -0.103 -0.129 O -1.174 0.471 -0.269 C -2.281 -0.207 0.220 O -3.374 0.203 0.024 H 2.346 2.139 0.151 H -1.997 -1.108 0.783[\XYZ]

[V2000] RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4075 1.9257 0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 0.6009 0.0157 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2380 -0.2675 0.1046 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6276 -1.5027 0.0212 O 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 11 11 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.407535 1.925683 0.052787 0 M V30 2 C 1.273193 0.600895 0.015746 0 VAL=3 M V30 3 N 2.238042 -0.267475 0.104570 0 VAL=2 M V30 4 O 1.627637 -1.502708 0.021176 0 M V30 5 N ...

[H]C([H])([H])C12C([H])([H])C([H])([H])C1([H])C([H])([H])N1C([H])([H])C12[H]

[XYZ] 22 H13 C8 N1 C 1.601 -1.566 0.516 C 0.705 -0.472 -0.053 C 1.384 0.535 -1.039 C 0.850 1.725 -0.193 C 0.329 0.727 0.885 C -1.179 0.602 1.183 N -1.759 -0.445 0.312 C -1.659 -0.149 -1.122 C -0.651 -1.031 -0.479 H 1.097 -2.114 1.320 H 1.878 -2.292 -0.258 H 2.526 -1.145 0.923 H 2.475 0.460 -1.028 H 1.050 0.483 -2.078 H...

[V2000] RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 1.6008 -1.5659 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 -0.4723 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 0.5349 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 1.7255 -0.1925 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 22 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.600787 -1.565855 0.515621 0 M V30 2 C 0.704503 -0.472319 -0.053279 0 M V30 3 C 1.383694 0.534941 -1.038965 0 M V30 4 C 0.849893 1.725454 -0.192527 0 M V30 5 C 0.328682 ...

[H]N([H])C1([H])C(NC([H])([H])[H])OC(O)C1([H])[H]

[XYZ] 17 H8 C5 N2 O2 C 2.619 -1.250 0.138 N 1.896 -0.008 -0.078 C 0.648 0.005 -0.169 O -0.175 -1.116 -0.080 C -1.505 -0.745 0.033 O -2.374 -1.557 0.080 C -1.586 0.770 0.102 C -0.216 1.245 -0.395 N 0.249 2.481 0.209 H 1.976 -2.119 0.312 H 3.250 -1.447 -0.735 H 3.292 -1.122 0.993 H -2.440 1.138 -0.467 H -1.742 1.053 1.15...

[V2000] RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 2.6190 -1.2503 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -0.0075 -0.0777 N 0 0 0 0 0 2 0 0 0 0 0 0 0.6477 0.0054 -0.1694 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1752 -1.1162 -0.0799 O 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 17 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.618985 -1.250343 0.138170 0 M V30 2 N 1.895974 -0.007502 -0.077667 0 VAL=2 M V30 3 C 0.647652 0.005358 -0.169361 0 VAL=3 M V30 4 O -0.175243 -1.116158 -0.079944 0 M V30...

[H]OC([H])([H])C([H])(CN)C([H])(C([H])([H])[H])C([H])([H])O[H]

[XYZ] 20 H11 C6 N1 O2 C -1.256 -1.801 0.033 C -0.826 -0.352 -0.236 C -1.838 0.630 0.364 O -3.091 0.391 -0.257 C 0.600 -0.065 0.302 C 1.688 -1.000 -0.291 O 2.975 -0.709 0.201 C 1.014 1.318 0.036 N 1.394 2.384 -0.204 H -0.672 -2.521 -0.545 H -1.150 -2.051 1.096 H -2.306 -1.920 -0.239 H -0.821 -0.179 -1.320 H -1.897 0.475...

[V2000] RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.2558 -1.8006 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -0.3520 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 0.6303 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 0.3915 -0.2574 O 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 19 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.255789 -1.800639 0.032914 0 M V30 2 C -0.825963 -0.352036 -0.236042 0 M V30 3 C -1.838263 0.630300 0.363914 0 M V30 4 O -3.090768 0.391489 -0.257439 0 M V30 5 C 0.5996...

[H]NC1OC(O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]

[XYZ] 18 H9 C6 N1 O2 C 1.255 -0.834 1.412 C 0.787 -0.468 -0.014 C 1.912 -0.708 -1.026 C -0.531 -1.188 -0.363 C -1.621 -0.171 -0.084 O -2.800 -0.315 -0.005 O -1.033 1.076 0.059 C 0.349 0.992 -0.008 N 1.109 1.992 -0.026 H 0.463 -0.669 2.150 H 1.542 -1.889 1.453 H 2.116 -0.224 1.695 H 2.221 -1.758 -1.011 H 1.591 -0.459 -2...

[V2000] RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 1.2545 -0.8337 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 -0.4682 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 -0.7080 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 -1.1882 -0.3627 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 18 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.254515 -0.833710 1.411562 0 M V30 2 C 0.787095 -0.468243 -0.013714 0 M V30 3 C 1.912082 -0.707985 -1.026378 0 M V30 4 C -0.530592 -1.188230 -0.362739 0 M V30 5 C -1.620...

[H]N1C([H])([H])C2(CN)N([H])C([H])(C([H])([H])[H])C12[H]

[XYZ] 18 H9 C6 N3 C -2.646 -0.688 -0.059 C -1.184 -0.858 0.299 N -0.244 -0.876 -0.869 C 0.699 0.050 -0.194 C 0.521 1.523 -0.651 N -0.685 1.636 0.215 C -0.400 0.349 0.883 C 2.023 -0.450 0.091 N 3.080 -0.865 0.316 H -2.785 0.237 -0.623 H -2.994 -1.529 -0.666 H -3.263 -0.647 0.846 H -1.040 -1.729 0.954 H 0.151 -1.783 -1.0...

[V2000] RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6463 -0.6876 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -0.8579 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2437 -0.8759 -0.8691 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 0.0503 -0.1940 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 19 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.646338 -0.687638 -0.058804 0 M V30 2 C -1.184244 -0.857852 0.298582 0 M V30 3 N -0.243744 -0.875901 -0.869138 0 M V30 4 C 0.699440 0.050318 -0.194040 0 M V30 5 C 0.520...

[H]OC([H])([H])C([H])([H])OC(O)N1C([H])([H])C1([H])[H]

[XYZ] 18 H9 C5 N1 O3 O -2.861 -1.228 0.412 C -2.821 -0.005 -0.297 C -1.613 0.835 0.075 O -0.456 0.051 -0.276 C 0.736 0.665 -0.107 O 0.875 1.791 0.300 N 1.762 -0.164 -0.542 C 2.071 -1.442 0.078 C 2.998 -0.271 0.202 H -2.032 -1.680 0.223 H -2.828 -0.169 -1.386 H -3.731 0.545 -0.036 H -1.594 1.785 -0.467 H -1.592 1.044 1....

[V2000] RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.8613 -1.2280 0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 -0.0055 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 0.8347 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 0.0510 -0.2765 O 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 18 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.861333 -1.227978 0.412205 0 M V30 2 C -2.820892 -0.005472 -0.297465 0 M V30 3 C -1.612896 0.834714 0.074871 0 M V30 4 O -0.455763 0.050958 -0.276494 0 M V30 5 C 0.7361...

[H]C(O)C1NC2N(C1[H])C([H])([H])C2([H])[H]

[XYZ] 15 H6 C6 N2 O1 O 3.290 -0.570 0.000 C 2.487 0.332 0.000 C 1.031 0.193 0.000 C 0.143 1.272 0.000 N -1.079 0.672 -0.001 C -2.557 0.584 0.000 C -2.372 -0.988 0.000 C -0.885 -0.671 -0.000 N 0.365 -1.034 0.000 H 2.817 1.398 0.000 H 0.309 2.336 0.000 H -3.017 1.005 0.897 H -3.018 1.005 -0.895 H -2.752 -1.491 0.892 H -2...

[V2000] RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 3.2905 -0.5701 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4871 0.3323 0.0002 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0310 0.1932 0.0001 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1430 1.2721 0.0000 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 16 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.290498 -0.570062 0.000023 0 VAL=1 M V30 2 C 2.487059 0.332311 0.000151 0 VAL=3 M V30 3 C 1.030988 0.193247 0.000054 0 VAL=3 M V30 4 C 0.142965 1.272112 0.000018 0 VAL=3 ...

[H]NC1OC([H])([H])C1(N([H])[H])C1([H])N([H])C1([H])[H]

[XYZ] 18 H9 C5 N3 O1 N 0.322 -0.267 1.637 C -0.084 -0.237 0.240 C -0.909 -1.468 -0.223 O -2.037 -0.601 -0.559 C -1.370 0.520 -0.111 N -1.737 1.713 -0.004 C 1.086 0.086 -0.671 C 2.233 0.909 -0.224 N 2.390 -0.544 -0.426 H 0.419 0.687 1.975 H -0.406 -0.690 2.205 H -0.539 -1.997 -1.103 H -1.179 -2.177 0.565 H -2.702 1.845 ...

[V2000] RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 0.3218 -0.2671 1.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -0.2366 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -1.4681 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 -0.6011 -0.5587 O 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 19 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.321753 -0.267088 1.637471 0 M V30 2 C -0.083943 -0.236637 0.239854 0 M V30 3 C -0.909458 -1.468085 -0.222722 0 M V30 4 O -2.037203 -0.601081 -0.558699 0 M V30 5 C -1.36...

[H]CCC1NC([H])N(C([H])([H])C([H])([H])[H])C1[H]

[XYZ] 17 H8 C7 N2 C -2.974 -0.884 0.637 C -2.339 -0.119 -0.526 N -0.938 0.207 -0.296 C -0.431 1.420 0.083 N 0.866 1.394 0.259 C 1.240 0.088 -0.016 C 0.128 -0.654 -0.359 C 2.580 -0.361 0.054 C 3.716 -0.757 0.110 H -2.463 -1.835 0.807 H -2.925 -0.300 1.560 H -4.025 -1.096 0.416 H -2.410 -0.698 -1.452 H -2.865 0.825 -0.69...

[V2000] RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.9744 -0.8839 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 -0.1186 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 0.2073 -0.2958 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 1.4200 0.0833 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 17 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.974443 -0.883884 0.636543 0 M V30 2 C -2.338723 -0.118586 -0.525986 0 M V30 3 N -0.937629 0.207324 -0.295802 0 M V30 4 C -0.431295 1.419951 0.083326 0 VAL=3 M V30 5 N ...

[H]C1([H])OC([H])([H])C2([H])OC1([H])C(O)C2([H])[H]

[XYZ] 17 H8 C6 O3 O -2.403 0.360 -0.519 C -1.353 -0.055 -0.111 C -0.650 -1.368 -0.471 C 0.700 -1.206 0.250 C 1.705 -0.377 -0.554 O 1.119 0.854 -0.966 C 0.531 1.569 0.117 C -0.411 0.642 0.892 O 0.354 -0.440 1.424 H -1.214 -2.210 -0.058 H -0.592 -1.487 -1.555 H 1.143 -2.146 0.585 H 2.593 -0.195 0.071 H 2.015 -0.892 -1.46...

[V2000] RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.4026 0.3597 -0.5192 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3533 -0.0550 -0.1108 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6496 -1.3682 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 -1.2059 0.2499 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 18 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.402593 0.359730 -0.519169 0 VAL=1 M V30 2 C -1.353330 -0.055036 -0.110778 0 VAL=3 M V30 3 C -0.649575 -1.368164 -0.470970 0 M V30 4 C 0.699895 -1.205896 0.249853 0 M V...

[H]C([H])([H])C(O)C([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])[H]

[XYZ] 21 H12 C7 O2 C 3.143 -0.575 -0.186 C 1.776 -0.020 0.170 O 1.640 0.872 0.978 C 0.582 -0.661 -0.532 C -0.739 0.080 -0.339 C -0.755 1.433 -1.051 C -2.018 -0.759 -0.598 O -2.519 -0.495 0.725 C -1.279 0.136 1.113 H 3.900 -0.153 0.476 H 3.152 -1.668 -0.119 H 3.386 -0.319 -1.224 H 0.818 -0.778 -1.599 H 0.507 -1.686 -0.1...

[V2000] RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 3.1428 -0.5748 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -0.0196 0.1698 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6396 0.8721 0.9777 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5825 -0.6610 -0.5324 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 21 21 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.142785 -0.574827 -0.186008 0 M V30 2 C 1.775857 -0.019649 0.169847 0 VAL=3 M V30 3 O 1.639624 0.872121 0.977660 0 VAL=1 M V30 4 C 0.582492 -0.660990 -0.532406 0 M V30 5...

[H]C(O)C1NC([H])([H])C([H])([H])O1

[XYZ] 12 H5 C4 N1 O2 O -2.649 0.377 0.001 C -1.760 -0.431 -0.000 C -0.304 -0.069 -0.000 N 0.182 1.103 0.001 C 1.644 0.936 -0.001 C 1.871 -0.600 0.002 O 0.529 -1.145 -0.002 H -1.939 -1.525 -0.001 H 2.066 1.426 -0.885 H 2.070 1.431 0.877 H 2.392 -0.970 -0.884 H 2.384 -0.966 0.896[\XYZ]

[V2000] RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.6485 0.3766 0.0009 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7596 -0.4305 -0.0003 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3037 -0.0690 -0.0004 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1821 1.1035 0.0008 N 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 12 12 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.648512 0.376557 0.000873 0 VAL=1 M V30 2 C -1.759562 -0.430524 -0.000263 0 VAL=3 M V30 3 C -0.303741 -0.068987 -0.000388 0 VAL=3 M V30 4 N 0.182100 1.103471 0.000829 0 ...

[H]C1([H])OC1(CN)C([H])([H])C1([H])C([H])([H])C1([H])[H]

[XYZ] 18 H9 C7 N1 O1 N 1.206 2.387 -0.090 C 1.135 1.234 -0.100 C 1.035 -0.218 -0.154 C -0.298 -0.777 -0.621 C -1.431 -0.471 0.336 C -2.211 0.816 0.222 C -2.858 -0.494 -0.150 C 2.293 -0.977 -0.311 O 1.644 -0.892 0.954 H -0.523 -0.372 -1.615 H -0.176 -1.861 -0.732 H -1.260 -0.841 1.343 H -2.522 1.308 1.136 H -1.949 1.500...

[V2000] RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2058 2.3872 -0.0904 N 0 0 0 0 0 1 0 0 0 0 0 0 1.1350 1.2337 -0.1004 C 0 0 0 0 0 2 0 0 0 0 0 0 1.0350 -0.2182 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -0.7772 -0.6212 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 19 0 0 0 M V30 BEGIN ATOM M V30 1 N 1.205751 2.387235 -0.090411 0 VAL=1 M V30 2 C 1.134959 1.233726 -0.100424 0 VAL=2 M V30 3 C 1.035043 -0.218166 -0.154381 0 M V30 4 C -0.298333 -0.777192 -0.621186 0 M V30...

[H]C1C(C([H])([H])[H])C([H])(CN)N([H])C([H])([H])C1([H])[H]

[XYZ] 19 H10 C7 N2 C 1.305 2.076 0.151 C 0.203 1.055 0.115 C -1.016 1.291 -0.373 C -2.110 0.260 -0.452 C -1.561 -1.152 -0.206 N -0.608 -1.212 0.906 C 0.535 -0.322 0.697 C 1.539 -0.995 -0.159 N 2.327 -1.490 -0.844 H 2.184 1.729 -0.406 H 0.980 3.025 -0.283 H 1.639 2.267 1.179 H -1.249 2.288 -0.740 H -2.897 0.498 0.280 H ...

[V2000] RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 1.3050 2.0759 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 1.0552 0.1146 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0156 1.2905 -0.3730 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1101 0.2596 -0.4517 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 19 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.304962 2.075927 0.150728 0 M V30 2 C 0.203298 1.055243 0.114638 0 VAL=3 M V30 3 C -1.015557 1.290527 -0.372980 0 VAL=3 M V30 4 C -2.110148 0.259614 -0.451730 0 M V30 5 ...

[H]N1C(O)N2C3([H])C([H])([H])C([H])([H])C1([H])C23[H]

[XYZ] 17 H8 C6 N2 O1 O 2.356 -0.071 -0.719 C 1.364 0.054 -0.050 N 0.719 1.236 0.270 C -0.663 0.985 0.683 C -1.601 0.848 -0.535 C -1.217 -0.525 -1.152 C -0.687 -1.338 0.030 C -0.540 -0.457 1.216 N 0.661 -1.027 0.598 H 0.954 2.044 -0.287 H -0.997 1.713 1.425 H -2.640 0.824 -0.186 H -1.506 1.683 -1.237 H -2.079 -1.024 -1....

[V2000] RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 2.3558 -0.0709 -0.7191 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3637 0.0537 -0.0502 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7188 1.2359 0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 0.9854 0.6827 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 19 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.355774 -0.070916 -0.719086 0 VAL=1 M V30 2 C 1.363682 0.053712 -0.050230 0 VAL=3 M V30 3 N 0.718751 1.235851 0.270442 0 M V30 4 C -0.662746 0.985390 0.682699 0 M V30 5 ...

[H]C1([H])OC2([H])C3(CN)OC1([H])C23[H]

[XYZ] 14 H5 C6 N1 O2 N -3.275 0.124 -0.212 C -2.127 0.009 -0.122 C -0.711 -0.083 -0.002 O 0.001 -1.149 -0.624 C 1.073 -0.989 0.365 C 2.123 -0.101 -0.281 O 1.413 1.123 -0.551 C 0.248 1.109 0.214 C 0.212 -0.011 1.202 H 1.399 -1.939 0.785 H 2.976 0.090 0.387 H 2.479 -0.513 -1.228 H -0.170 2.086 0.421 H 0.024 0.012 2.265[\...

[V2000] RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 -3.2755 0.1240 -0.2118 N 0 0 0 0 0 1 0 0 0 0 0 0 -2.1273 0.0094 -0.1223 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7107 -0.0833 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -1.1494 -0.6242 O 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 14 16 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.275454 0.124036 -0.211848 0 VAL=1 M V30 2 C -2.127312 0.009370 -0.122292 0 VAL=2 M V30 3 C -0.710688 -0.083256 -0.001627 0 M V30 4 O 0.000678 -1.149444 -0.624151 0 M V...

[H]N([H])C1NNN(C([H])([H])[H])C1N([H])C([H])([H])[H]

[XYZ] 18 H9 C4 N5 C -2.001 -1.607 -0.516 N -0.980 -1.297 0.486 C -0.069 -0.272 0.210 C 1.300 -0.338 0.026 N 2.134 -1.441 0.148 N 1.776 0.905 -0.236 N 0.773 1.754 -0.218 N -0.341 1.070 0.051 C -1.605 1.764 0.150 H -1.512 -1.790 -1.477 H -2.523 -2.523 -0.220 H -2.755 -0.820 -0.665 H -1.362 -1.262 1.423 H 1.654 -2.315 -0....

[V2000] RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.0006 -1.6074 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 -1.2974 0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -0.2724 0.2099 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3001 -0.3379 0.0258 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 18 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.000607 -1.607369 -0.515830 0 M V30 2 N -0.980334 -1.297379 0.485640 0 M V30 3 C -0.068931 -0.272400 0.209913 0 VAL=3 M V30 4 C 1.300132 -0.337915 0.025813 0 VAL=3 M V3...

[H]OC1(C([H])([H])C([H])O)C([H])([H])C([H])C([H])C1([H])[H]

[XYZ] 19 H10 C7 O2 O 0.108 -0.970 1.344 C 0.186 -0.351 0.057 C -1.165 -0.635 -0.613 C -2.330 -0.036 0.147 O -3.127 0.731 -0.333 C 0.520 1.161 0.215 C 2.028 1.185 0.129 C 2.510 0.051 -0.383 C 1.405 -0.921 -0.723 H 0.933 -0.778 1.805 H -1.181 -0.251 -1.636 H -1.304 -1.724 -0.640 H -2.403 -0.357 1.207 H 0.071 1.761 -0.587...

[V2000] RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 0.1081 -0.9697 1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -0.3512 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 -0.6352 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -0.0363 0.1473 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 19 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.108052 -0.969659 1.343780 0 M V30 2 C 0.185645 -0.351196 0.056567 0 M V30 3 C -1.164786 -0.635199 -0.612979 0 M V30 4 C -2.330093 -0.036292 0.147326 0 VAL=3 M V30 5 O -...

[H]N([H])C1NC2([H])C([H])([H])C2([H])N([H])C1O

[XYZ] 16 H7 C5 N3 O1 N 2.082 -1.214 0.165 C 0.837 -0.709 -0.041 N -0.184 -1.456 -0.254 C -1.464 -0.847 -0.369 C -2.125 -0.174 0.820 C -1.606 0.660 -0.328 N -0.376 1.383 -0.200 C 0.837 0.812 -0.011 O 1.872 1.446 0.130 H 2.843 -0.555 0.121 H 2.242 -2.185 -0.043 H -2.128 -1.388 -1.037 H -3.199 -0.272 0.934 H -1.558 -0.150...

[V2000] RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.0818 -1.2143 0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -0.7091 -0.0407 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1838 -1.4564 -0.2541 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4643 -0.8473 -0.3692 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 17 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.081783 -1.214307 0.165022 0 M V30 2 C 0.837048 -0.709092 -0.040701 0 VAL=3 M V30 3 N -0.183810 -1.456374 -0.254149 0 VAL=2 M V30 4 C -1.464250 -0.847325 -0.369169 0 M V...

[H]NC1ONC(C([H])O)N1C([H])([H])[H]

[XYZ] 14 H5 C4 N3 O2 C 0.063 1.952 -0.000 N -0.210 0.523 -0.000 C -1.497 0.005 -0.000 N -2.568 0.670 0.000 O -1.334 -1.370 -0.000 N 0.028 -1.687 0.000 C 0.644 -0.543 -0.000 C 2.121 -0.534 0.000 O 2.802 0.463 0.000 H -0.387 2.409 -0.885 H -0.386 2.408 0.886 H 1.140 2.100 -0.001 H -3.386 0.067 0.000 H 2.545 -1.555 0.000[...

[V2000] RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0626 1.9518 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 0.5230 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 0.0048 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5676 0.6705 0.0000 N 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 14 14 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.062602 1.951827 -0.000011 0 M V30 2 N -0.210403 0.523005 -0.000062 0 M V30 3 C -1.496614 0.004759 -0.000007 0 VAL=3 M V30 4 N -2.567649 0.670467 0.000045 0 VAL=2 M V30 ...

[H]OC1C([H])C([H])C(F)C([H])C1[H]

[XYZ] 13 H5 C6 O1 F1 O -2.744 0.094 -0.000 C -1.381 0.018 -0.000 C -0.692 -1.195 -0.000 C 0.701 -1.210 0.000 C 1.391 -0.008 0.000 F 2.731 -0.018 0.000 C 0.719 1.208 -0.000 C -0.670 1.220 0.000 H -3.110 -0.796 0.000 H -1.241 -2.133 -0.000 H 1.252 -2.144 0.000 H 1.288 2.130 0.000 H -1.220 2.154 0.000[\XYZ]

[V2000] RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.7445 0.0941 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 0.0183 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6920 -1.1947 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7012 -1.2102 0.0000 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 13 13 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.744462 0.094067 -0.000020 0 M V30 2 C -1.381311 0.018254 -0.000000 0 VAL=3 M V30 3 C -0.691966 -1.194706 -0.000006 0 VAL=3 M V30 4 C 0.701234 -1.210199 0.000001 0 VAL=3...

[H]OC([H])([H])C([H])(N1NNNN1)C([H])([H])[H]

[XYZ] 16 H7 C3 N5 O1 C 1.263 1.682 0.023 C 0.842 0.276 -0.401 C 1.638 -0.830 0.306 O 2.981 -0.670 -0.104 N -0.589 0.060 -0.161 N -1.159 0.107 1.032 N -2.416 -0.145 0.820 N -2.605 -0.344 -0.497 N -1.468 -0.219 -1.112 H 1.067 1.838 1.087 H 2.333 1.793 -0.159 H 0.722 2.440 -0.549 H 0.961 0.150 -1.480 H 1.519 -0.725 1.394 ...

[V2000] RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.2628 1.6819 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 0.2761 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 -0.8303 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -0.6700 -0.1037 O 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 16 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.262779 1.681871 0.022927 0 M V30 2 C 0.841872 0.276086 -0.401389 0 M V30 3 C 1.637551 -0.830267 0.305699 0 M V30 4 O 2.981182 -0.670020 -0.103653 0 M V30 5 N -0.589103 ...

[H]N1C2([H])C([H])([H])C3(OC([H])([H])C([H])([H])C3([H])[H])C12[H]

[XYZ] 20 H11 C7 N1 O1 C -1.152 -0.910 0.943 C -2.147 -0.448 -0.126 N -2.090 1.036 -0.132 C -1.079 0.251 -0.885 C -0.014 -0.172 0.157 C 0.822 0.917 0.824 C 2.095 0.919 -0.034 C 2.240 -0.572 -0.359 O 0.914 -1.104 -0.395 H -1.355 -0.577 1.965 H -0.968 -1.986 0.919 H -3.028 -0.967 -0.482 H -2.778 1.362 -0.811 H -0.936 0.37...

[V2000] RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.1524 -0.9104 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -0.4476 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 1.0362 -0.1318 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 0.2507 -0.8847 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 22 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.152372 -0.910424 0.943236 0 M V30 2 C -2.147161 -0.447565 -0.125920 0 M V30 3 N -2.089806 1.036151 -0.131775 0 M V30 4 C -1.079095 0.250663 -0.884690 0 M V30 5 C -0.01...

[H]C([H])([H])C1(C2([H])OC2([H])[H])OC([H])([H])C([H])([H])O1

[XYZ] 19 H10 C6 O3 C 0.097 2.058 -0.199 C -0.062 0.570 0.076 O -1.070 0.383 1.063 C -1.809 -0.771 0.689 C -1.765 -0.704 -0.837 O -0.499 -0.109 -1.099 C 1.245 -0.039 0.583 C 1.775 -1.319 0.102 O 2.330 -0.076 -0.338 H -0.849 2.469 -0.558 H 0.388 2.585 0.715 H 0.871 2.206 -0.955 H -1.337 -1.689 1.066 H -2.814 -0.688 1.109...

[V2000] RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0970 2.0583 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 0.5703 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 0.3827 1.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -0.7712 0.6889 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.097005 2.058308 -0.198648 0 M V30 2 C -0.062403 0.570292 0.075756 0 M V30 3 O -1.069852 0.382683 1.063270 0 M V30 4 C -1.809393 -0.771151 0.688882 0 M V30 5 C -1.765170...

[H]N1C([H])([H])C1(C([H])([H])[H])C([H])([H])CCC([H])([H])[H]

[XYZ] 19 H11 C7 N1 C -3.629 0.071 -0.422 C -2.277 -0.138 0.079 C -1.162 -0.315 0.497 C 0.200 -0.523 0.984 C 1.267 0.136 0.107 C 1.221 1.648 0.059 C 2.562 -0.578 -0.037 N 1.613 -0.515 -1.167 H -4.222 -0.848 -0.362 H -4.153 0.842 0.153 H -3.619 0.389 -1.471 H 0.289 -0.135 2.008 H 0.406 -1.600 1.051 H 1.409 2.077 1.050 H ...

[V2000] RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 -3.6285 0.0706 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 -0.1382 0.0788 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.1620 -0.3150 0.4971 C 0 0 0 0 0 2 0 0 0 0 0 0 0.2005 -0.5234 0.9836 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 19 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.628534 0.070621 -0.422196 0 M V30 2 C -2.277306 -0.138197 0.078821 0 VAL=2 M V30 3 C -1.162024 -0.315048 0.497109 0 VAL=2 M V30 4 C 0.200481 -0.523446 0.983645 0 M V30...

[H]C1([H])C2([H])C(O)C3([H])C([H])([H])C1([H])C23[H]

[XYZ] 16 H8 C7 O1 O -2.379 0.000 -0.393 C -1.240 -0.000 -0.021 C -0.275 -1.114 0.403 C 0.885 -1.294 -0.622 C 1.561 0.000 -0.106 C 0.885 1.294 -0.622 C -0.275 1.114 0.403 C 0.582 -0.000 1.123 H -0.704 -2.003 0.865 H 1.478 -2.173 -0.355 H 0.624 -1.356 -1.683 H 2.649 0.000 -0.034 H 1.478 2.173 -0.355 H 0.624 1.356 -1.683 ...

[V2000] RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -2.3789 0.0000 -0.3933 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.2397 -0.0000 -0.0207 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2753 -1.1138 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 -1.2940 -0.6222 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 18 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.378864 0.000000 -0.393275 0 VAL=1 M V30 2 C -1.239673 -0.000000 -0.020714 0 VAL=3 M V30 3 C -0.275324 -1.113821 0.403290 0 M V30 4 C 0.885303 -1.293967 -0.622178 0 M V...

[H]C1NC2OC([H])([H])C(O)C2([H])C1[H]

[XYZ] 14 H5 C6 N1 O2 C -1.721 -0.896 0.028 O -0.506 -1.672 0.015 C 0.525 -0.814 0.123 N 1.729 -0.963 -0.280 C 2.261 0.362 -0.223 C 1.376 1.316 0.138 O -1.989 1.504 -0.384 C -1.299 0.597 -0.022 C 0.129 0.577 0.523 H -2.331 -1.173 -0.835 H -2.287 -1.096 0.946 H 3.298 0.501 -0.497 H 1.555 2.371 0.273 H -0.012 0.619 1.618[...

[V2000] RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.7209 -0.8959 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 -1.6715 0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 -0.8135 0.1231 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7293 -0.9629 -0.2801 N 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 14 15 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.720934 -0.895944 0.028272 0 M V30 2 O -0.505520 -1.671536 0.014863 0 M V30 3 C 0.525161 -0.813531 0.123077 0 VAL=3 M V30 4 N 1.729269 -0.962901 -0.280133 0 VAL=2 M V30...

[H]N1C(O)C2(C1([H])[H])C1([H])OC2([H])C1([H])[H]

[XYZ] 16 H7 C6 N1 O2 O -1.710 1.674 0.000 C -1.363 0.522 0.000 N -2.045 -0.670 -0.000 C -0.862 -1.544 0.000 C -0.023 -0.247 0.000 C 1.206 0.022 -0.895 C 1.569 1.230 -0.000 C 1.207 0.022 0.895 O 2.000 -0.859 -0.000 H -3.033 -0.872 -0.000 H -0.762 -2.165 0.895 H -0.761 -2.165 -0.894 H 1.314 -0.118 -1.970 H 2.627 1.493 -0...

[V2000] RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -1.7102 1.6744 0.0002 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3629 0.5219 0.0001 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0453 -0.6702 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 -1.5437 0.0003 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 18 0 0 0 M V30 BEGIN ATOM M V30 1 O -1.710196 1.674411 0.000179 0 VAL=1 M V30 2 C -1.362861 0.521887 0.000065 0 VAL=3 M V30 3 N -2.045270 -0.670190 -0.000424 0 M V30 4 C -0.862346 -1.543703 0.000279 0 M V30...

[H]C1ONNC(NC([H])([H])[H])C1F

[XYZ] 13 H4 C4 N3 O1 F1 C -2.884 -0.373 0.000 N -1.750 0.526 -0.000 C -0.558 0.094 -0.000 N -0.236 -1.316 -0.000 N 0.866 -1.824 -0.000 O 2.062 -0.934 0.000 C 1.842 0.392 0.000 C 0.615 0.934 -0.000 F 0.459 2.250 -0.000 H -2.628 -1.437 -0.002 H -3.500 -0.152 0.879 H -3.502 -0.150 -0.877 H 2.752 0.983 0.000[\XYZ]

[V2000] RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.8836 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 0.5265 -0.0001 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5580 0.0939 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2358 -1.3156 -0.0001 N 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 13 13 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.883600 -0.373065 0.000038 0 M V30 2 N -1.749544 0.526454 -0.000058 0 VAL=2 M V30 3 C -0.557974 0.093887 -0.000013 0 VAL=3 M V30 4 N -0.235839 -1.315570 -0.000076 0 VAL=...

[H]C([H])([H])C12OC3([H])C4([H])C3([H])C1(C([H])([H])[H])C42[H]

[XYZ] 19 H10 C8 O1 C -1.827 -1.406 0.068 C -0.512 -0.690 0.038 O 0.504 -1.370 -0.658 C 1.585 -0.498 -0.503 C 1.545 0.229 0.828 C 1.145 0.949 -0.459 C -0.347 0.822 -0.072 C -1.415 1.835 -0.350 C 0.063 0.093 1.214 H -2.219 -1.547 -0.944 H -1.716 -2.391 0.533 H -2.562 -0.839 0.644 H 2.502 -0.827 -0.972 H 2.390 0.374 1.486...

[V2000] RDKit 3D 19 22 0 0 0 0 0 0 0 0999 V2000 -1.8269 -1.4062 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -0.6896 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -1.3704 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 -0.4982 -0.5032 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 22 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.826869 -1.406231 0.067930 0 M V30 2 C -0.511729 -0.689637 0.037784 0 M V30 3 O 0.504367 -1.370352 -0.657974 0 M V30 4 C 1.584731 -0.498247 -0.503155 0 M V30 5 C 1.5448...

[H]C1NC(C([H])([H])[H])C([H])C([H])C1CN

[XYZ] 15 H6 C7 N2 C 3.150 -0.102 0.000 C 1.649 -0.016 -0.000 N 0.986 -1.184 -0.000 C -0.340 -1.161 -0.000 C -1.096 0.022 0.000 C -0.405 1.238 -0.000 C 0.981 1.213 -0.000 C -2.523 -0.027 0.000 N -3.680 -0.070 0.000 H 3.615 0.887 -0.001 H 3.496 -0.654 0.879 H 3.496 -0.655 -0.879 H -0.848 -2.122 -0.000 H -0.950 2.175 -0.0...

[V2000] RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 3.1505 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 -0.0157 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9858 -1.1836 -0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3404 -1.1606 -0.0000 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 15 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.150468 -0.101615 0.000025 0 M V30 2 C 1.649184 -0.015702 -0.000022 0 VAL=3 M V30 3 N 0.985819 -1.183601 -0.000022 0 VAL=2 M V30 4 C -0.340438 -1.160623 -0.000010 0 VAL=3...

[H]C1NC2([H])C([H])([H])C3(C([H])([H])C3([H])[H])C2([H])O1

[XYZ] 18 H9 C7 N1 O1 C 1.807 -0.762 -0.840 C 2.455 -0.109 0.354 C 1.011 0.156 0.041 C 0.350 1.497 -0.339 C -0.929 1.042 0.423 N -2.008 0.550 -0.445 C -1.936 -0.716 -0.410 O -0.990 -1.332 0.346 C -0.193 -0.254 0.889 H 2.074 -0.402 -1.829 H 1.581 -1.821 -0.793 H 2.684 -0.728 1.217 H 3.165 0.693 0.180 H 0.835 2.374 0.099 ...

[V2000] RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 1.8068 -0.7616 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 -0.1093 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 0.1564 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 1.4967 -0.3391 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.806833 -0.761556 -0.840327 0 M V30 2 C 2.455429 -0.109262 0.354449 0 M V30 3 C 1.010912 0.156441 0.040876 0 M V30 4 C 0.350092 1.496667 -0.339128 0 M V30 5 C -0.928992 ...

[H]C1C([H])C23OC([H])([H])C2([H])C1([H])C3([H])[H]

[XYZ] 16 H8 C7 O1 C -1.693 0.191 0.730 O -1.679 0.026 -0.752 C -0.236 -0.117 -0.619 C 1.008 -1.090 -0.783 C 1.235 -0.486 0.709 C 1.448 0.991 0.385 C 0.491 1.234 -0.511 C -0.352 -0.603 0.791 H -1.643 1.251 0.994 H -2.570 -0.289 1.170 H 0.763 -2.155 -0.790 H 1.770 -0.842 -1.525 H 1.897 -0.987 1.414 H 2.219 1.631 0.788 H ...

[V2000] RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -1.6931 0.1909 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 0.0264 -0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -0.1175 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 -1.0903 -0.7828 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 18 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.693109 0.190891 0.729735 0 M V30 2 O -1.679441 0.026388 -0.751818 0 M V30 3 C -0.235942 -0.117499 -0.618788 0 M V30 4 C 1.007677 -1.090293 -0.782795 0 M V30 5 C 1.2346...

[H]C(O)N([H])C([H])(CN)C1([H])C([H])([H])C1([H])[H]

[XYZ] 17 H8 C6 N2 O1 O -2.376 -0.638 -0.803 C -2.280 0.041 0.197 N -1.122 0.605 0.642 C 0.132 0.431 -0.083 C 0.823 1.727 -0.185 N 1.377 2.740 -0.232 C 1.044 -0.628 0.516 C 0.750 -2.077 0.224 C 1.955 -1.413 -0.393 H -3.136 0.279 0.856 H -1.128 1.147 1.492 H -0.161 0.113 -1.090 H 1.424 -0.381 1.503 H 0.908 -2.793 1.022 H...

[V2000] RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.3759 -0.6382 -0.8029 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2798 0.0413 0.1966 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1222 0.6045 0.6423 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 0.4310 -0.0830 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 17 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.375868 -0.638199 -0.802865 0 VAL=1 M V30 2 C -2.279848 0.041292 0.196639 0 VAL=3 M V30 3 N -1.122191 0.604525 0.642342 0 M V30 4 C 0.132419 0.430996 -0.083041 0 M V30 ...

[H]CCC([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 21 H12 C8 O1 C 1.700 0.835 1.328 C 1.340 -0.144 0.225 C -0.086 -0.672 0.252 C -1.177 0.421 0.175 O -1.016 1.284 -0.946 C -2.514 -0.182 0.204 C -3.597 -0.704 0.184 C 2.005 0.037 -1.117 C 2.410 -1.113 -0.227 H 2.764 1.090 1.290 H 1.138 1.771 1.236 H 1.495 0.413 2.319 H -0.240 -1.371 -0.580 H -0.258 -1.246 1.172 H -...

[V2000] RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6999 0.8351 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 -0.1436 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -0.6718 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 0.4206 0.1750 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 21 21 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.699940 0.835061 1.327585 0 M V30 2 C 1.339710 -0.143572 0.225031 0 M V30 3 C -0.086099 -0.671796 0.251790 0 M V30 4 C -1.176705 0.420635 0.175033 0 M V30 5 O -1.015971 ...

[H]C(NC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])[H]

[XYZ] 24 H15 C7 N1 O1 C -4.610 -0.517 -0.000 C -3.115 -0.844 0.000 C -2.225 0.403 -0.000 C -0.725 0.085 0.000 C 0.132 1.358 -0.000 N 1.580 1.243 0.000 C 2.140 0.119 0.000 O 3.491 0.040 -0.000 C 4.024 -1.277 -0.000 H -5.219 -1.426 0.000 H -4.887 0.069 0.883 H -4.887 0.069 -0.884 H -2.874 -1.460 0.877 H -2.874 -1.460 -0....

[V2000] RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 -4.6103 -0.5168 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1147 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 0.4034 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 0.0849 0.0001 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 24 23 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.610327 -0.516781 -0.000066 0 M V30 2 C -3.114716 -0.844230 0.000043 0 M V30 3 C -2.224524 0.403392 -0.000055 0 M V30 4 C -0.725091 0.084913 0.000054 0 M V30 5 C 0.1324...

[H]C([H])([H])C1([H])C2([H])C3([H])C([H])([H])C2(CN)C13[H]

[XYZ] 18 H9 C8 N1 C -2.671 -0.895 0.000 C -1.151 -0.843 -0.000 C -0.424 0.141 -0.945 C -0.665 1.374 -0.000 C 0.824 1.769 0.000 C 0.836 0.225 0.000 C 1.961 -0.671 0.000 N 2.870 -1.386 0.000 C -0.424 0.141 0.945 H -3.115 0.105 -0.000 H -3.042 -1.426 -0.883 H -3.042 -1.426 0.883 H -0.723 -1.852 -0.000 H -0.382 0.161 -2.03...

[V2000] RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.6705 -0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -0.8426 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 0.1414 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 1.3736 -0.0000 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 20 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.670501 -0.895308 0.000004 0 M V30 2 C -1.151421 -0.842610 -0.000010 0 M V30 3 C -0.424385 0.141447 -0.945490 0 M V30 4 C -0.664549 1.373616 -0.000001 0 M V30 5 C 0.824...

[H]C1([H])C2([H])C([H])([H])C13OC(O)C23[H]

[XYZ] 14 H6 C6 O2 O -2.536 -0.455 0.015 C -1.409 -0.118 -0.101 O -0.904 1.198 0.071 C 0.438 0.626 0.007 C 1.829 0.451 -0.670 C 1.392 -0.940 0.012 C 0.967 -0.128 1.251 C -0.033 -0.659 -0.616 H 1.856 0.470 -1.760 H 2.689 0.952 -0.220 H 1.973 -1.861 -0.015 H 1.759 0.353 1.826 H 0.208 -0.584 1.891 H -0.066 -0.676 -1.709[\X...

[V2000] RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 -2.5360 -0.4552 0.0155 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4091 -0.1175 -0.1008 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9036 1.1985 0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 0.6263 0.0071 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 14 16 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.535959 -0.455232 0.015457 0 VAL=1 M V30 2 C -1.409061 -0.117503 -0.100822 0 VAL=3 M V30 3 O -0.903599 1.198497 0.070651 0 M V30 4 C 0.437563 0.626345 0.007134 0 M V30 ...

[H]C(O)C1C(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 20 H11 C7 N1 O1 C 2.784 0.141 0.398 C 1.507 -0.251 -0.352 C 0.924 -1.623 0.061 C -0.598 -1.509 -0.170 C -0.849 -0.021 -0.047 C -2.164 0.539 0.130 O -3.198 -0.103 0.189 C 0.319 0.678 -0.153 N 0.508 2.026 -0.200 H 2.600 0.226 1.475 H 3.557 -0.619 0.250 H 3.203 1.090 0.044 H 1.732 -0.256 -1.430 H 1.388 -2.450 -0.483...

[V2000] RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7837 0.1414 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -0.2512 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -1.6228 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 -1.5090 -0.1696 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.783651 0.141387 0.398208 0 M V30 2 C 1.506553 -0.251237 -0.352007 0 M V30 3 C 0.923949 -1.622783 0.061229 0 M V30 4 C -0.598129 -1.508985 -0.169645 0 M V30 5 C -0.84931...

[H]C1C(CN)NC(C([H])([H])[H])C([H])C1[H]

[XYZ] 15 H6 C7 N2 C -2.413 -1.489 0.000 C -1.339 -0.434 -0.000 N -0.076 -0.873 -0.000 C 0.908 0.034 0.000 C 0.698 1.415 0.000 C -0.616 1.865 0.000 C -1.646 0.933 -0.000 C 2.256 -0.476 0.000 N 3.351 -0.849 -0.000 H -3.413 -1.049 -0.000 H -2.311 -2.132 -0.879 H -2.311 -2.132 0.880 H 1.539 2.097 0.000 H -0.833 2.928 0.000...

[V2000] RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.4128 -1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -0.4337 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0759 -0.8732 -0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 0.9076 0.0340 0.0000 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 15 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.412798 -1.488684 0.000010 0 M V30 2 C -1.338732 -0.433732 -0.000016 0 VAL=3 M V30 3 N -0.075861 -0.873239 -0.000014 0 VAL=2 M V30 4 C 0.907568 0.033967 0.000002 0 VAL=3...

[H]C1NC(OC([H])([H])[H])C(CN)O1

[XYZ] 13 H4 C5 N2 O2 C 2.616 -1.080 0.000 O 1.186 -1.181 -0.000 C 0.506 -0.045 -0.000 C -0.863 0.082 -0.000 O -1.129 1.442 0.000 C 0.074 2.020 0.000 N 1.085 1.203 -0.000 C -1.924 -0.833 0.000 N -2.787 -1.607 0.000 H 2.967 -0.552 -0.890 H 2.967 -0.555 0.892 H 2.977 -2.108 -0.001 H 0.099 3.098 0.000[\XYZ]

[V2000] RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 2.6156 -1.0803 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -1.1814 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 -0.0447 -0.0001 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8633 0.0824 -0.0000 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 13 13 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.615569 -1.080254 0.000110 0 M V30 2 O 1.185594 -1.181356 -0.000170 0 M V30 3 C 0.506158 -0.044684 -0.000061 0 VAL=3 M V30 4 C -0.863328 0.082362 -0.000003 0 VAL=3 M V30...

[H]OC1([H])C(O)OC([H])([H])C1([H])CN

[XYZ] 14 H5 C5 N1 O3 O -0.440 1.973 0.284 C -0.242 0.717 -0.287 C 0.820 -0.136 0.431 C 0.320 -1.567 0.105 O -1.113 -1.459 0.030 C -1.481 -0.172 -0.153 O -2.614 0.211 -0.172 C 2.197 0.095 0.019 N 3.290 0.256 -0.318 H -1.390 2.153 0.227 H 0.010 0.787 -1.359 H 0.728 0.057 1.505 H 0.708 -1.918 -0.856 H 0.564 -2.293 0.880[\...

[V2000] RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4404 1.9729 0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 0.7166 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -0.1360 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -1.5671 0.1048 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 14 14 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.440384 1.972937 0.284128 0 M V30 2 C -0.241754 0.716590 -0.286840 0 M V30 3 C 0.820073 -0.136047 0.430836 0 M V30 4 C 0.320125 -1.567147 0.104850 0 M V30 5 O -1.112862...

[H]CCC([H])(C([H])([H])[H])C1([H])OC([H])([H])OC1([H])[H]

[XYZ] 19 H10 C7 O2 C 2.132 -1.375 -0.280 C 1.251 -0.397 0.522 C 1.499 0.987 0.117 C 1.719 2.120 -0.221 C -0.241 -0.778 0.399 C -1.221 0.129 1.177 O -2.327 0.260 0.296 C -1.760 0.240 -0.987 O -0.692 -0.689 -0.951 H 1.861 -1.339 -1.338 H 3.188 -1.118 -0.179 H 1.986 -2.398 0.081 H 1.509 -0.494 1.587 H 1.914 3.121 -0.516 H...

[V2000] RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 2.1316 -1.3754 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -0.3968 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 0.9866 0.1172 C 0 0 0 0 0 2 0 0 0 0 0 0 1.7186 2.1196 -0.2210 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 19 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.131581 -1.375413 -0.280439 0 M V30 2 C 1.250817 -0.396842 0.521687 0 M V30 3 C 1.499455 0.986627 0.117201 0 VAL=2 M V30 4 C 1.718635 2.119605 -0.221019 0 VAL=2 M V30 5 ...

[H]OC1([H])C([H])(O[H])C2([H])N(C([H])O)C12[H]

[XYZ] 16 H7 C5 N1 O3 O 2.042 1.508 -0.120 C 0.984 0.828 0.484 C -0.280 0.637 -0.387 C -0.085 -0.861 -0.402 C 1.180 -0.758 0.456 O 2.307 -1.122 -0.316 N -1.150 -0.241 0.374 C -2.502 -0.404 0.119 O -3.272 0.489 -0.133 H 2.434 0.888 -0.753 H 0.793 1.279 1.461 H -0.691 1.296 -1.141 H -0.298 -1.587 -1.178 H 1.152 -1.285 1.4...

[V2000] RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.0416 1.5084 -0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 0.8281 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 0.6367 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 -0.8605 -0.4017 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 17 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.041551 1.508428 -0.120182 0 M V30 2 C 0.984133 0.828075 0.484378 0 M V30 3 C -0.279809 0.636726 -0.386617 0 M V30 4 C -0.085158 -0.860540 -0.401739 0 M V30 5 C 1.179674...

[H]C([H])([H])C([H])([H])C([H])([H])OC1([H])C2([H])C([H])([H])C([H])([H])C12[H]

[XYZ] 23 H14 C8 O1 C 3.822 0.333 0.270 C 2.518 0.269 -0.529 C 1.395 -0.408 0.243 O 0.234 -0.431 -0.571 C -0.864 -1.019 0.053 C -1.748 -0.277 1.016 C -1.846 1.203 0.623 C -2.340 0.790 -0.799 C -2.241 -0.688 -0.398 H 4.178 -0.669 0.534 H 4.612 0.823 -0.306 H 3.693 0.894 1.202 H 2.192 1.279 -0.804 H 2.673 -0.275 -1.468 H ...

[V2000] RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 3.8223 0.3326 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 0.2694 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 -0.4082 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -0.4310 -0.5707 O 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 23 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.822261 0.332609 0.269799 0 M V30 2 C 2.518202 0.269367 -0.529004 0 M V30 3 C 1.395198 -0.408223 0.243311 0 M V30 4 O 0.233985 -0.431004 -0.570692 0 M V30 5 C -0.863706 ...

[H]C([H])([H])C(O)C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H]

[XYZ] 23 H14 C8 O1 C -0.812 1.986 0.149 C -0.475 0.544 -0.287 C 0.853 0.076 0.300 C 1.485 -1.251 -0.211 C 2.878 -0.572 -0.124 C 2.163 0.807 -0.111 C -1.625 -0.371 0.152 C -2.729 -0.613 -0.861 O -1.656 -0.859 1.259 H -1.752 2.336 -0.290 H -0.904 2.042 1.238 H -0.020 2.673 -0.166 H -0.414 0.523 -1.384 H 0.760 0.041 1.389...

[V2000] RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.8115 1.9860 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 0.5439 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 0.0758 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4847 -1.2507 -0.2106 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 23 23 0 0 0 M V30 BEGIN ATOM M V30 1 C -0.811501 1.985995 0.148688 0 M V30 2 C -0.475054 0.543858 -0.286668 0 M V30 3 C 0.853139 0.075830 0.300081 0 M V30 4 C 1.484723 -1.250690 -0.210582 0 M V30 5 C 2.877996 ...

[H]OC12C3([H])C(O)C1([H])C([H])([H])C2([H])C3([H])[H]

[XYZ] 17 H8 C7 O2 O -1.709 1.549 -0.000 C -0.765 0.549 -0.000 C -1.152 -0.966 0.000 C -0.320 -1.161 -1.292 C 0.324 0.250 -1.121 C 1.371 0.262 -0.000 O 2.564 0.384 -0.000 C 0.324 0.250 1.121 C -0.320 -1.160 1.292 H -1.263 2.404 0.000 H -2.180 -1.328 0.000 H 0.355 -2.020 -1.340 H -0.964 -1.167 -2.174 H 0.522 0.845 -2.013...

[V2000] RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 -1.7088 1.5490 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 0.5488 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 -0.9662 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 -1.1605 -1.2917 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 19 0 0 0 M V30 BEGIN ATOM M V30 1 O -1.708812 1.548958 -0.000353 0 M V30 2 C -0.764768 0.548803 -0.000142 0 M V30 3 C -1.152449 -0.966234 0.000163 0 M V30 4 C -0.319735 -1.160523 -1.291720 0 M V30 5 C 0.324...

[H]NC1NC(C([H])([H])[H])N([H])NC1N([H])[H]

[XYZ] 16 H7 C4 N5 C 2.937 0.276 0.030 C 1.446 0.082 -0.012 N 0.649 1.114 -0.002 C -0.713 0.874 -0.002 N -1.631 1.772 -0.024 C -1.152 -0.547 0.013 N -2.487 -0.753 0.076 N -0.325 -1.551 -0.021 N 0.998 -1.187 -0.036 H 3.468 -0.525 -0.493 H 3.183 1.233 -0.430 H 3.289 0.298 1.067 H -1.198 2.697 -0.042 H -3.053 0.069 -0.075 ...

[V2000] RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.9369 0.2758 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 0.0819 -0.0118 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6492 1.1141 -0.0018 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.7133 0.8741 -0.0021 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 16 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.936877 0.275845 0.030032 0 M V30 2 C 1.445937 0.081940 -0.011832 0 VAL=3 M V30 3 N 0.649200 1.114080 -0.001775 0 VAL=2 M V30 4 C -0.713315 0.874060 -0.002100 0 VAL=3 M ...

[H]C1C([H])C(C([H])([H])[H])C(C([H])([H])[H])C(C([H])([H])[H])C1[H]

[XYZ] 21 H12 C9 C 2.550 -0.615 0.000 C 1.211 0.083 -0.000 C 1.160 1.477 -0.000 C -0.060 2.144 -0.000 C -1.239 1.411 -0.000 C -1.222 0.014 -0.000 C -2.538 -0.733 0.000 C 0.014 -0.659 -0.000 C 0.088 -2.169 -0.000 H 2.675 -1.259 -0.879 H 3.368 0.110 0.001 H 2.675 -1.260 0.878 H 2.087 2.042 0.000 H -0.090 3.229 -0.000 H -2...

[V2000] RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.5501 -0.6148 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 0.0828 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1595 1.4772 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0595 2.1441 -0.0000 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 21 21 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.550147 -0.614771 0.000067 0 M V30 2 C 1.211241 0.082791 -0.000018 0 VAL=3 M V30 3 C 1.159524 1.477212 -0.000005 0 VAL=3 M V30 4 C -0.059524 2.144113 -0.000023 0 VAL=3 M ...

[H]OC1NNN(C([H])([H])[H])C1C([H])([H])[H]

[XYZ] 15 H7 C4 N3 O1 C -2.416 -0.106 0.000 N -0.986 -0.317 -0.000 N -0.496 -1.566 -0.000 N 0.813 -1.472 0.000 C 1.147 -0.165 0.000 O 2.427 0.263 0.000 C 0.011 0.617 -0.000 C -0.189 2.092 -0.000 H -2.728 0.450 -0.890 H -2.885 -1.090 -0.002 H -2.729 0.446 0.892 H 2.982 -0.527 -0.000 H -0.740 2.437 -0.883 H -0.736 2.437 0...

[V2000] RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.4164 -0.1058 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 -0.3167 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 -1.5658 -0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 0.8125 -1.4721 0.0000 N 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 15 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.416429 -0.105755 0.000088 0 M V30 2 N -0.985550 -0.316739 -0.000104 0 M V30 3 N -0.496056 -1.565824 -0.000044 0 VAL=2 M V30 4 N 0.812525 -1.472061 0.000019 0 VAL=2 M V...

[H]OC1([H])C2([H])OC3([H])C([H])([H])C1([H])C3([H])C2([H])[H]

[XYZ] 19 H10 C7 O2 O -2.238 -0.169 0.073 C -1.030 -0.515 -0.565 C -0.159 0.692 -1.057 C -0.065 1.757 0.060 C 0.952 0.817 0.739 O 0.279 -0.270 1.409 C -0.034 -1.226 0.374 C 1.248 -1.293 -0.459 C 1.294 0.217 -0.666 H -2.000 0.095 0.971 H -1.301 -1.161 -1.408 H -0.382 1.009 -2.076 H 0.419 2.672 -0.295 H -0.972 2.021 0.610...

[V2000] RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 -2.2382 -0.1693 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -0.5154 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 0.6916 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 1.7573 0.0602 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 21 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.238217 -0.169290 0.073488 0 M V30 2 C -1.030088 -0.515404 -0.565423 0 M V30 3 C -0.158956 0.691569 -1.057249 0 M V30 4 C -0.065125 1.757265 0.060246 0 M V30 5 C 0.9523...

[H]C1C(O)OC([H])([H])OC(O)C1[H]

[XYZ] 13 H4 C5 O4 O 2.682 -0.495 -0.523 C 1.593 -0.210 -0.108 O 1.175 1.086 -0.147 C 0.000 1.454 0.540 O -1.175 1.086 -0.146 C -1.593 -0.210 -0.108 O -2.682 -0.495 -0.523 C -0.669 -1.247 0.430 C 0.669 -1.247 0.430 H 0.000 1.044 1.555 H 0.000 2.542 0.561 H -1.201 -2.139 0.745 H 1.201 -2.139 0.745[\XYZ]

[V2000] RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 2.6820 -0.4949 -0.5229 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5932 -0.2101 -0.1083 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1749 1.0861 -0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4540 0.5400 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 13 13 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.681964 -0.494897 -0.522919 0 VAL=1 M V30 2 C 1.593173 -0.210132 -0.108333 0 VAL=3 M V30 3 O 1.174889 1.086143 -0.146513 0 M V30 4 C 0.000009 1.454018 0.540037 0 M V30 5...

[H]OC12C([H])([H])OC1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])[H]

[XYZ] 21 H12 C7 O2 C 3.140 -0.040 0.147 C 1.741 0.352 0.635 C 0.679 0.209 -0.449 C 0.222 -1.222 -0.897 C -1.252 -0.829 -0.655 O -1.701 -1.181 0.672 C -1.377 0.120 1.203 C -0.795 0.585 -0.148 O -1.149 1.837 -0.641 H 3.882 0.060 0.945 H 3.163 -1.078 -0.200 H 3.459 0.595 -0.688 H 1.475 -0.270 1.499 H 1.753 1.391 0.991 H 0...

[V2000] RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 3.1401 -0.0395 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 0.3520 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.2095 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -1.2219 -0.8966 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 21 22 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.140136 -0.039522 0.146608 0 M V30 2 C 1.741043 0.352041 0.634981 0 M V30 3 C 0.678643 0.209496 -0.448586 0 M V30 4 C 0.222446 -1.221862 -0.896619 0 M V30 5 C -1.252049 ...

[H]OC1(CN)C2([H])N([H])C1(C([H])([H])[H])C2([H])[H]

[XYZ] 17 H8 C6 N2 O1 C -1.308 1.564 -0.949 C -0.831 0.463 -0.054 C -0.595 0.434 1.481 C -0.340 -1.002 0.973 N -1.536 -0.896 0.038 C 0.477 -0.412 -0.228 O 0.596 -1.172 -1.383 C 1.761 0.223 0.057 N 2.764 0.744 0.294 H -2.312 1.897 -0.666 H -0.633 2.423 -0.887 H -1.337 1.221 -1.988 H 0.242 1.004 1.893 H -1.499 0.551 2.085...

[V2000] RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3083 1.5641 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 0.4629 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 0.4344 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 -1.0019 0.9725 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 18 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.308325 1.564094 -0.949299 0 M V30 2 C -0.830513 0.462921 -0.053569 0 M V30 3 C -0.595113 0.434439 1.481353 0 M V30 4 C -0.339635 -1.001899 0.972518 0 M V30 5 N -1.5364...

[H]NC1C(N([H])[H])NN([H])C([H])C1C([H])([H])[H]

[XYZ] 17 H8 C5 N4 C -2.583 -0.601 0.053 C -1.229 0.038 0.024 C -1.055 1.386 -0.002 N 0.181 1.944 -0.043 N 1.332 1.237 0.006 C 1.223 -0.060 -0.000 N 2.399 -0.795 -0.019 C -0.054 -0.811 -0.026 N -0.168 -2.099 -0.082 H -2.689 -1.245 0.932 H -3.382 0.146 0.062 H -2.716 -1.257 -0.815 H -1.881 2.088 -0.003 H 0.311 2.940 -0.0...

[V2000] RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.5835 -0.6013 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 0.0379 0.0243 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0550 1.3855 -0.0018 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1812 1.9435 -0.0427 N 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 17 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.583467 -0.601280 0.052507 0 M V30 2 C -1.228562 0.037876 0.024287 0 VAL=3 M V30 3 C -1.054967 1.385539 -0.001786 0 VAL=3 M V30 4 N 0.181164 1.943543 -0.042652 0 M V30 ...

[H]C(O)N([H])C(O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 20 H11 C6 N1 O2 C 2.180 1.202 0.832 C 2.018 0.118 -0.241 C 3.281 -0.746 -0.355 C 0.789 -0.762 0.030 C -0.540 -0.035 -0.173 O -0.653 1.029 -0.724 N -1.637 -0.760 0.330 C -2.987 -0.425 0.279 O -3.465 0.561 -0.209 H 3.044 1.838 0.613 H 1.297 1.843 0.884 H 2.343 0.755 1.821 H 1.846 0.618 -1.201 H 3.482 -1.281 0.581 H...

[V2000] RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 2.1803 1.2022 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 0.1176 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -0.7458 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -0.7616 0.0301 C 0 ...

[V3000] RDKit 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 19 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.180315 1.202150 0.832479 0 M V30 2 C 2.018063 0.117645 -0.241185 0 M V30 3 C 3.280576 -0.745831 -0.354867 0 M V30 4 C 0.788793 -0.761582 0.030121 0 M V30 5 C -0.539615 ...