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chemnlp-qm9-file-translation

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[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 -1.922 0.728 1.670 H -2.140 1.232 -1.191 H -3.149 -0.215 -0.787[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -0.2069 0.3859 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.6510 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -1.3103 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 0.2226 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 0.2749 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 0.8071 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 2.3669 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 -1.1423 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 -1.8964 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -1.8094 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 0.7279 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 1.2324 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1489 -0.2150 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 1 0 6 9 1 0 6 12 1 0 7 8 1 0 7 13 1 0 7 14 1 0 8 9 1 0 8 15 1 0 9 16 1 0 9 17 1 0 M END [\V2000]
[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 C -0.206915 0.385932 0.075420 0 M V30 6 C -0.927304 -0.651044 -0.796582 0 M V30 7 C -1.378040 -1.310350 0.544629 0 M V30 8 C -1.566846 0.222627 0.771116 0 M V30 9 C -2.179820 0.274919 -0.667238 0 M V30 10 H 1.301786 0.807099 1.631958 0 M V30 11 H 0.306672 2.366917 0.201093 0 M V30 12 H -0.547290 -1.142329 -1.690196 0 M V30 13 H -2.298240 -1.896395 0.497713 0 M V30 14 H -0.607447 -1.809367 1.136384 0 M V30 15 H -1.922028 0.727854 1.670009 0 M V30 16 H -2.139840 1.232358 -1.190678 0 M V30 17 H -3.148865 -0.214968 -0.787310 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 5 M V30 5 1 3 10 M V30 6 1 4 5 M V30 7 1 4 11 M V30 8 1 5 6 M V30 9 1 5 8 M V30 10 1 6 7 M V30 11 1 6 9 M V30 12 1 6 12 M V30 13 1 7 8 M V30 14 1 7 13 M V30 15 1 7 14 M V30 16 1 8 9 M V30 17 1 8 15 M V30 18 1 9 16 M V30 19 1 9 17 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 0 0 0 0 0 0 0 0 0 0 0 0.2738 -1.3828 -0.1337 N 0 0 0 0 0 2 0 0 0 0 0 0 0.0370 -0.1034 -0.1293 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1740 0.4715 -0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 -0.2073 0.2197 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3745 0.2031 0.0242 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3457 2.1385 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -1.1084 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 M END [\V2000]
[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 0.273757 -1.382774 -0.133663 0 VAL=2 M V30 6 C 0.036992 -0.103374 -0.129300 0 VAL=3 M V30 7 O -1.174030 0.471452 -0.268997 0 M V30 8 C -2.280914 -0.207291 0.219674 0 VAL=3 M V30 9 O -3.374476 0.203101 0.024239 0 VAL=1 M V30 10 H 2.345677 2.138507 0.150673 0 M V30 11 H -1.997226 -1.108371 0.782605 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 2 3 M V30 4 1 2 6 M V30 5 1 3 4 M V30 6 1 4 5 M V30 7 1 5 6 M V30 8 1 6 7 M V30 9 1 7 8 M V30 10 1 8 9 M V30 11 1 8 11 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 1.614 2.423 0.159 H 0.064 2.313 -0.675 H 0.913 0.771 1.808 H -1.336 0.281 2.218 H -1.720 1.545 1.049 H -2.446 -0.585 -1.731 H -1.363 0.849 -1.433 H -0.711 -2.104 -0.650[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 0.3287 0.7275 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 0.6019 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 -0.4452 0.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -0.1488 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -1.0313 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 -2.1136 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -2.2921 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 -1.1448 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 0.4601 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 0.4827 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 2.4227 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 2.3134 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 0.7711 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 0.2815 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 1.5454 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 -0.5851 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 0.8493 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 -2.1039 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 5 1 0 2 9 1 0 3 4 1 0 3 13 1 0 3 14 1 0 4 5 1 0 4 15 1 0 4 16 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 18 1 0 6 19 1 0 7 8 1 0 7 9 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 22 1 0 M END [\V2000]
[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 0.727491 0.884737 0 M V30 6 C -1.178761 0.601906 1.183080 0 M V30 7 N -1.759185 -0.445184 0.312456 0 M V30 8 C -1.658647 -0.148759 -1.121647 0 M V30 9 C -0.651216 -1.031251 -0.479001 0 M V30 10 H 1.096939 -2.113602 1.320257 0 M V30 11 H 1.878452 -2.292149 -0.257605 0 M V30 12 H 2.525958 -1.144848 0.922699 0 M V30 13 H 2.474529 0.460096 -1.027758 0 M V30 14 H 1.049841 0.482723 -2.077739 0 M V30 15 H 1.614010 2.422731 0.159336 0 M V30 16 H 0.064177 2.313386 -0.674904 0 M V30 17 H 0.912838 0.771092 1.807569 0 M V30 18 H -1.335923 0.281495 2.218471 0 M V30 19 H -1.720265 1.545393 1.048806 0 M V30 20 H -2.445941 -0.585115 -1.731268 0 M V30 21 H -1.363012 0.849308 -1.432956 0 M V30 22 H -0.710914 -2.103872 -0.650214 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 5 M V30 7 1 2 9 M V30 8 1 3 4 M V30 9 1 3 13 M V30 10 1 3 14 M V30 11 1 4 5 M V30 12 1 4 15 M V30 13 1 4 16 M V30 14 1 5 6 M V30 15 1 5 17 M V30 16 1 6 7 M V30 17 1 6 18 M V30 18 1 6 19 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 8 9 M V30 22 1 8 20 M V30 23 1 8 21 M V30 24 1 9 22 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 1.150 H -0.268 1.405 -1.480 H 0.378 2.337 1.209 H 1.179 2.682 -0.150[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.7449 0.0326 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3740 -1.5574 0.0797 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5865 0.7696 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 1.2449 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 2.4809 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 -2.1193 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 -1.4475 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -1.1224 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 1.1377 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 1.0532 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 1.4055 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 2.3370 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 2.6820 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 13 1 0 7 14 1 0 8 9 1 0 8 15 1 0 9 16 1 0 9 17 1 0 M END [\V2000]
[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 5 C -1.505059 -0.744871 0.032634 0 VAL=3 M V30 6 O -2.374044 -1.557402 0.079713 0 VAL=1 M V30 7 C -1.586488 0.769640 0.101691 0 M V30 8 C -0.215991 1.244901 -0.394691 0 M V30 9 N 0.249021 2.480947 0.209114 0 M V30 10 H 1.975896 -2.119259 0.312297 0 M V30 11 H 3.250254 -1.447487 -0.735342 0 M V30 12 H 3.291525 -1.122431 0.992633 0 M V30 13 H -2.439947 1.137715 -0.467168 0 M V30 14 H -1.742121 1.053206 1.149913 0 M V30 15 H -0.267603 1.405463 -1.479615 0 M V30 16 H 0.377728 2.337002 1.208521 0 M V30 17 H 1.179007 2.682042 -0.150174 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 8 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 7 8 M V30 12 1 7 13 M V30 13 1 7 14 M V30 14 1 8 9 M V30 15 1 8 15 M V30 16 1 9 16 M V30 17 1 9 17 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 1.455 H -1.503 1.663 0.193 H -3.727 1.021 0.093 H 0.611 -0.202 1.391 H 1.473 -2.027 0.012 H 1.641 -0.952 -1.389 H 3.226 0.169 -0.108[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 0.5997 -0.0649 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -0.9999 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 -0.7094 0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.3175 0.0356 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3938 2.3835 -0.2044 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.6719 -2.5211 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -2.0510 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 -1.9198 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 -0.1790 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 0.4746 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 1.6630 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 1.0207 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 -0.2017 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -2.0265 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 -0.9517 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2258 0.1694 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 5 1 0 2 13 1 0 3 4 1 0 3 14 1 0 3 15 1 0 4 16 1 0 5 6 1 0 5 8 1 0 5 17 1 0 6 7 1 0 6 18 1 0 6 19 1 0 7 20 1 0 8 9 1 0 M END [\V2000]
[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 0.599697 -0.064901 0.301863 0 M V30 6 C 1.688349 -0.999937 -0.290546 0 M V30 7 O 2.975335 -0.709386 0.200669 0 M V30 8 C 1.014005 1.317501 0.035586 0 VAL=2 M V30 9 N 1.393782 2.383517 -0.204352 0 VAL=1 M V30 10 H -0.671911 -2.521123 -0.545177 0 M V30 11 H -1.150017 -2.051013 1.095533 0 M V30 12 H -2.305940 -1.919787 -0.239304 0 M V30 13 H -0.821407 -0.178998 -1.319826 0 M V30 14 H -1.896679 0.474594 1.454897 0 M V30 15 H -1.503103 1.662974 0.192658 0 M V30 16 H -3.727234 1.020733 0.093363 0 M V30 17 H 0.610550 -0.201711 1.391410 0 M V30 18 H 1.473244 -2.026538 0.011865 0 M V30 19 H 1.641481 -0.951687 -1.389205 0 M V30 20 H 3.225794 0.169389 -0.107727 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 5 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 3 14 M V30 10 1 3 15 M V30 11 1 4 16 M V30 12 1 5 6 M V30 13 1 5 8 M V30 14 1 5 17 M V30 15 1 6 7 M V30 16 1 6 18 M V30 17 1 6 19 M V30 18 1 7 20 M V30 19 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -2.043 H 2.776 -0.084 -0.786 H -0.587 -1.450 -1.425 H -0.715 -2.101 0.207 H 0.581 2.865 0.010[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -0.1708 -0.0838 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7998 -0.3151 -0.0053 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.0332 1.0757 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 0.9922 -0.0081 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1094 1.9921 -0.0263 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4627 -0.6688 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 -1.8892 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -0.2241 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -1.7580 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -0.4595 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -0.0843 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -1.4496 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -2.1008 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 2.8649 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 4 1 0 2 8 1 0 3 13 1 0 3 14 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 18 1 0 M END [\V2000]
[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 -1.620599 -0.170805 -0.083751 0 VAL=3 M V30 6 O -2.799801 -0.315106 -0.005342 0 VAL=1 M V30 7 O -1.033166 1.075742 0.059437 0 M V30 8 C 0.349173 0.992222 -0.008109 0 VAL=3 M V30 9 N 1.109365 1.992121 -0.026269 0 VAL=2 M V30 10 H 0.462717 -0.668792 2.149819 0 M V30 11 H 1.542136 -1.889159 1.452571 0 M V30 12 H 2.115757 -0.224142 1.695356 0 M V30 13 H 2.221308 -1.757974 -1.010732 0 M V30 14 H 1.591058 -0.459467 -2.042511 0 M V30 15 H 2.775979 -0.084331 -0.786435 0 M V30 16 H -0.586991 -1.449594 -1.425428 0 M V30 17 H -0.714897 -2.100821 0.207067 0 M V30 18 H 0.581075 2.864855 0.010191 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 8 M V30 8 1 3 13 M V30 9 1 3 14 M V30 10 1 3 15 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 4 17 M V30 14 1 5 6 M V30 15 1 5 7 M V30 16 1 7 8 M V30 17 1 8 9 M V30 18 1 9 18 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -1.089 H 1.359 2.159 -0.343 H 0.324 1.651 -1.719 H -0.673 2.435 0.836 H -0.219 0.378 1.958[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 0.5209 1.5233 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 1.6359 0.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 0.3492 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -0.4502 0.0908 C 0 0 0 0 0 2 0 0 0 0 0 0 3.0803 -0.8647 0.3157 N 0 0 0 0 0 1 0 0 0 0 0 0 -2.7854 0.2367 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 -1.5295 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -0.6469 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -1.7285 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 -1.7835 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 2.1590 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 1.6509 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 2.4348 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 0.3775 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 7 1 0 2 13 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 7 1 0 4 8 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 7 1 0 6 17 1 0 7 18 1 0 8 9 1 0 M END [\V2000]
[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 0.520947 1.523295 -0.651082 0 M V30 6 N -0.684594 1.635916 0.215333 0 M V30 7 C -0.400339 0.349163 0.883297 0 M V30 8 C 2.023355 -0.450231 0.090793 0 VAL=2 M V30 9 N 3.080294 -0.864703 0.315667 0 VAL=1 M V30 10 H -2.785432 0.236690 -0.623407 0 M V30 11 H -2.994265 -1.529480 -0.665996 0 M V30 12 H -3.262974 -0.646880 0.846035 0 M V30 13 H -1.040043 -1.728547 0.954011 0 M V30 14 H 0.150638 -1.783496 -1.088866 0 M V30 15 H 1.359078 2.158952 -0.342625 0 M V30 16 H 0.324364 1.650869 -1.719009 0 M V30 17 H -0.673206 2.434838 0.836081 0 M V30 18 H -0.218783 0.377543 1.958255 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 3 14 M V30 10 1 4 5 M V30 11 1 4 7 M V30 12 1 4 8 M V30 13 1 5 6 M V30 14 1 5 15 M V30 15 1 5 16 M V30 16 1 6 7 M V30 17 1 6 17 M V30 18 1 7 18 M V30 19 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 1.149 H 1.500 -1.727 0.958 H 2.299 -2.254 -0.605 H 3.906 -0.233 -0.391 H 3.046 0.242 1.158[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 0.7361 0.6648 -0.1069 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8751 1.7911 0.3001 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7623 -0.1642 -0.5422 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -1.4423 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 -0.2711 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -1.6804 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 -0.1688 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7307 0.5447 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 1.7851 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 1.0438 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 -1.7268 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 -2.2545 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 -0.2328 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.2423 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 11 1 0 2 12 1 0 3 4 1 0 3 13 1 0 3 14 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 8 9 1 0 8 15 1 0 8 16 1 0 9 17 1 0 9 18 1 0 M END [\V2000]
[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 0.736132 0.664773 -0.106911 0 VAL=3 M V30 6 O 0.875072 1.791147 0.300055 0 VAL=1 M V30 7 N 1.762348 -0.164225 -0.542168 0 M V30 8 C 2.070781 -1.442273 0.078347 0 M V30 9 C 2.997897 -0.271087 0.202317 0 M V30 10 H -2.032206 -1.680352 0.222636 0 M V30 11 H -2.828214 -0.168784 -1.386445 0 M V30 12 H -3.730670 0.544678 -0.036201 0 M V30 13 H -1.593922 1.785086 -0.466976 0 M V30 14 H -1.592271 1.043777 1.148909 0 M V30 15 H 1.499714 -1.726841 0.958049 0 M V30 16 H 2.299141 -2.254460 -0.605436 0 M V30 17 H 3.906368 -0.232811 -0.390907 0 M V30 18 H 3.045683 0.242340 1.158473 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 2 3 M V30 4 1 2 11 M V30 5 1 2 12 M V30 6 1 3 4 M V30 7 1 3 13 M V30 8 1 3 14 M V30 9 1 4 5 M V30 10 1 5 6 M V30 11 1 5 7 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 8 9 M V30 15 1 8 15 M V30 16 1 8 16 M V30 17 1 9 17 M V30 18 1 9 18 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -2.753 -1.491 -0.891[\XYZ]
[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 0 0 0 0 3 0 0 0 0 0 0 -1.0786 0.6717 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 0.5836 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 -0.9880 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -0.6713 -0.0004 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3654 -1.0338 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 2.8171 1.3983 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 2.3363 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 1.0051 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 1.0053 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 -1.4910 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 -1.4910 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 1 0 6 12 1 0 6 13 1 0 7 8 1 0 7 14 1 0 7 15 1 0 8 9 1 0 M END [\V2000]
[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 M V30 5 N -1.078639 0.671719 -0.000628 0 M V30 6 C -2.556758 0.583615 0.000324 0 M V30 7 C -2.372189 -0.987961 0.000159 0 M V30 8 C -0.884947 -0.671325 -0.000443 0 VAL=3 M V30 9 N 0.365388 -1.033784 0.000030 0 VAL=2 M V30 10 H 2.817063 1.398254 0.000342 0 M V30 11 H 0.309233 2.336263 0.000058 0 M V30 12 H -3.016852 1.005106 0.896524 0 M V30 13 H -3.018077 1.005309 -0.895151 0 M V30 14 H -2.752231 -1.491008 0.891541 0 M V30 15 H -2.753074 -1.490976 -0.890880 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 3 9 M V30 6 1 4 5 M V30 7 1 4 11 M V30 8 1 5 6 M V30 9 1 5 8 M V30 10 1 6 7 M V30 11 1 6 12 M V30 12 1 6 13 M V30 13 1 7 8 M V30 14 1 7 14 M V30 15 1 7 15 M V30 16 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -0.313 H 0.808 0.130 -1.723 H 2.750 1.537 -0.943 H 2.242 1.286 0.794 H 2.346 -0.987 0.492[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -1.3699 0.5198 -0.1108 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7368 1.7126 -0.0040 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0858 0.0863 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 0.9089 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 -0.5436 -0.4261 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 0.6868 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 -0.6903 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -1.9972 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -2.1772 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 1.8451 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 0.1305 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 1.5367 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 1.2863 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -0.9868 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 5 1 0 2 7 1 0 3 4 1 0 3 12 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 14 1 0 7 8 1 0 7 9 1 0 7 15 1 0 8 9 1 0 8 16 1 0 8 17 1 0 9 18 1 0 M END [\V2000]
[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 -1.369857 0.519773 -0.110758 0 VAL=3 M V30 6 N -1.736848 1.712627 -0.003951 0 VAL=2 M V30 7 C 1.085833 0.086268 -0.671394 0 M V30 8 C 2.232621 0.908894 -0.223734 0 M V30 9 N 2.390385 -0.543616 -0.426091 0 M V30 10 H 0.419313 0.686848 1.975325 0 M V30 11 H -0.406487 -0.690271 2.204629 0 M V30 12 H -0.538710 -1.997185 -1.102665 0 M V30 13 H -1.179298 -2.177161 0.565114 0 M V30 14 H -2.701578 1.845053 -0.312701 0 M V30 15 H 0.807746 0.130475 -1.722602 0 M V30 16 H 2.750096 1.536725 -0.942851 0 M V30 17 H 2.242336 1.286267 0.794182 0 M V30 18 H 2.345997 -0.986833 0.491684 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 2 3 M V30 5 1 2 5 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 3 12 M V30 9 1 3 13 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 6 14 M V30 13 1 7 8 M V30 14 1 7 9 M V30 15 1 7 15 M V30 16 1 8 9 M V30 17 1 8 16 M V30 18 1 8 17 M V30 19 1 9 18 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -0.696 H -1.069 2.284 0.206 H 0.017 -1.688 -0.640 H 4.720 -1.097 0.161[\XYZ]
[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 0 0 0 0 3 0 0 0 0 0 0 0.8661 1.3937 0.2591 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2397 0.0882 -0.0160 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1284 -0.6541 -0.3588 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5804 -0.3613 0.0537 C 0 0 0 0 0 2 0 0 0 0 0 0 3.7160 -0.7574 0.1098 C 0 0 0 0 0 2 0 0 0 0 0 0 -2.4626 -1.8350 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 -0.2999 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0249 -1.0958 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 -0.6976 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 0.8250 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 2.2839 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -1.6878 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -1.0972 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 6 8 1 0 7 16 1 0 8 9 1 0 9 17 1 0 M END [\V2000]
[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 0.866121 1.393718 0.259099 0 VAL=2 M V30 6 C 1.239734 0.088157 -0.016021 0 VAL=3 M V30 7 C 0.128446 -0.654058 -0.358809 0 VAL=3 M V30 8 C 2.580392 -0.361349 0.053668 0 VAL=2 M V30 9 C 3.715992 -0.757385 0.109759 0 VAL=2 M V30 10 H -2.462634 -1.835010 0.807210 0 M V30 11 H -2.925173 -0.299923 1.559832 0 M V30 12 H -4.024927 -1.095757 0.416140 0 M V30 13 H -2.410331 -0.697561 -1.452497 0 M V30 14 H -2.865069 0.824973 -0.696089 0 M V30 15 H -1.068740 2.283892 0.206326 0 M V30 16 H 0.016613 -1.687782 -0.640229 0 M V30 17 H 4.720198 -1.097207 0.161350 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 13 M V30 7 1 2 14 M V30 8 1 3 4 M V30 9 1 3 7 M V30 10 1 4 5 M V30 11 1 4 15 M V30 12 1 5 6 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 9 17 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -1.468 H 1.304 1.949 0.803 H -0.010 2.411 -0.324 H -0.940 1.152 1.699[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.3769 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 0.8535 -0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 1.5695 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.6419 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 -0.4402 1.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -2.2097 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -1.4867 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -2.1456 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 -0.1949 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -0.8917 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 1.9489 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 2.4112 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 1.1518 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 10 1 0 3 11 1 0 4 5 1 0 4 9 1 0 4 12 1 0 5 6 1 0 5 13 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 15 1 0 7 16 1 0 8 9 1 0 8 17 1 0 M END [\V2000]
[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 V30 5 C 1.704934 -0.376933 -0.553648 0 M V30 6 O 1.119484 0.853512 -0.965730 0 M V30 7 C 0.530905 1.569500 0.116931 0 M V30 8 C -0.411176 0.641924 0.891554 0 M V30 9 O 0.354428 -0.440214 1.423567 0 M V30 10 H -1.214480 -2.209697 -0.058204 0 M V30 11 H -0.591660 -1.486664 -1.554976 0 M V30 12 H 1.143277 -2.145591 0.585417 0 M V30 13 H 2.592711 -0.194928 0.071277 0 M V30 14 H 2.015170 -0.891686 -1.468145 0 M V30 15 H 1.303840 1.948933 0.802916 0 M V30 16 H -0.009764 2.411225 -0.324196 0 M V30 17 H -0.939566 1.151815 1.698922 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 8 M V30 4 1 3 4 M V30 5 1 3 10 M V30 6 1 3 11 M V30 7 1 4 5 M V30 8 1 4 9 M V30 9 1 4 12 M V30 10 1 5 6 M V30 11 1 5 13 M V30 12 1 5 14 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 15 M V30 16 1 7 16 M V30 17 1 8 9 M V30 18 1 8 17 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -0.141 H -0.599 1.310 -2.130 H -1.720 1.929 -0.909 H 0.025 2.090 -0.660 H -2.692 -0.385 -1.379 H -1.843 -1.832 -0.765 H -0.722 -0.470 1.838 H -1.434 1.135 1.533[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -0.7387 0.0803 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 1.4328 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -0.7588 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -0.4952 0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 0.1363 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -0.1527 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 -1.6680 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 -0.3189 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -0.7783 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -1.6865 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 1.3104 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 1.9293 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 2.0899 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -0.3853 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -1.8318 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -0.4698 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 1.1354 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 7 1 0 5 9 1 0 6 15 1 0 6 16 1 0 6 17 1 0 7 8 1 0 7 18 1 0 7 19 1 0 8 9 1 0 9 20 1 0 9 21 1 0 M END [\V2000]
[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 C -0.738739 0.080265 -0.339080 0 M V30 6 C -0.755445 1.432830 -1.051147 0 M V30 7 C -2.018447 -0.758782 -0.597626 0 M V30 8 O -2.518767 -0.495208 0.724655 0 M V30 9 C -1.279101 0.136320 1.113155 0 M V30 10 H 3.899973 -0.152700 0.475627 0 M V30 11 H 3.151866 -1.668033 -0.119196 0 M V30 12 H 3.385688 -0.318946 -1.224160 0 M V30 13 H 0.817839 -0.778261 -1.599346 0 M V30 14 H 0.506757 -1.686464 -0.140922 0 M V30 15 H -0.599398 1.310417 -2.129712 0 M V30 16 H -1.720355 1.929325 -0.908519 0 M V30 17 H 0.025366 2.089894 -0.659958 0 M V30 18 H -2.692042 -0.385330 -1.379207 0 M V30 19 H -1.842714 -1.831776 -0.764854 0 M V30 20 H -0.721904 -0.469841 1.838351 0 M V30 21 H -1.434341 1.135416 1.532970 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 4 13 M V30 9 1 4 14 M V30 10 1 5 6 M V30 11 1 5 7 M V30 12 1 5 9 M V30 13 1 6 15 M V30 14 1 6 16 M V30 15 1 6 17 M V30 16 1 7 8 M V30 17 1 7 18 M V30 18 1 7 19 M V30 19 1 8 9 M V30 20 1 9 20 M V30 21 1 9 21 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 0 0 0 0 2 0 0 0 0 0 0 1.6436 0.9363 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -0.5996 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 -1.1445 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9388 -1.5249 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0657 1.4260 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 1.4311 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -0.9700 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -0.9657 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 5 9 1 0 5 10 1 0 6 7 1 0 6 11 1 0 6 12 1 0 M END [\V2000]
[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 VAL=2 M V30 5 C 1.643644 0.936251 -0.001458 0 M V30 6 C 1.871266 -0.599573 0.002410 0 M V30 7 O 0.528866 -1.144536 -0.002063 0 M V30 8 H -1.938830 -1.524894 -0.001396 0 M V30 9 H 2.065664 1.425997 -0.885020 0 M V30 10 H 2.069975 1.431086 0.877046 0 M V30 11 H 2.391936 -0.969966 -0.884276 0 M V30 12 H 2.384093 -0.965695 0.895568 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 8 M V30 4 1 3 4 M V30 5 1 3 7 M V30 6 1 4 5 M V30 7 1 5 6 M V30 8 1 5 9 M V30 9 1 5 10 M V30 10 1 6 7 M V30 11 1 6 11 M V30 12 1 6 12 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -0.578 H -3.031 -0.692 -1.203 H -3.615 -0.904 0.508 H 2.251 -1.949 -0.799 H 3.237 -0.443 -0.392[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -1.4308 -0.4709 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 0.8162 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -0.4938 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -0.9772 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 -0.8916 0.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -0.3717 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 -1.8607 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -0.8410 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 1.3076 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.5003 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 -0.6925 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -0.9038 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -1.9493 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 -0.4431 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 5 1 0 4 10 1 0 4 11 1 0 5 6 1 0 5 7 1 0 5 12 1 0 6 7 1 0 6 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 8 9 1 0 8 17 1 0 8 18 1 0 M END [\V2000]
[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 5 C -1.430800 -0.470866 0.336283 0 M V30 6 C -2.210888 0.816187 0.222065 0 M V30 7 C -2.857529 -0.493849 -0.149833 0 M V30 8 C 2.293195 -0.977158 -0.310957 0 M V30 9 O 1.644377 -0.891562 0.954269 0 M V30 10 H -0.523425 -0.371740 -1.615259 0 M V30 11 H -0.175856 -1.860687 -0.731792 0 M V30 12 H -1.260273 -0.840965 1.343107 0 M V30 13 H -2.522427 1.307569 1.136445 0 M V30 14 H -1.948732 1.500256 -0.577591 0 M V30 15 H -3.031360 -0.692488 -1.202675 0 M V30 16 H -3.615483 -0.903796 0.507969 0 M V30 17 H 2.250951 -1.949318 -0.799225 0 M V30 18 H 3.237443 -0.443070 -0.391661 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 8 M V30 5 1 3 9 M V30 6 1 4 5 M V30 7 1 4 10 M V30 8 1 4 11 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 5 12 M V30 12 1 6 7 M V30 13 1 6 13 M V30 14 1 6 14 M V30 15 1 7 15 M V30 16 1 7 16 M V30 17 1 8 9 M V30 18 1 8 17 M V30 19 1 8 18 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -2.598 0.309 -1.433 H -2.369 -1.862 -0.006 H -1.038 -1.507 -1.103 H -1.070 -0.932 1.766 H 1.019 -0.177 1.673[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -1.5609 -1.1523 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 -1.2118 0.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 -0.3215 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 -0.9950 -0.1586 C 0 0 0 0 0 2 0 0 0 0 0 0 2.3267 -1.4901 -0.8436 N 0 0 0 0 0 1 0 0 0 0 0 0 2.1837 1.7292 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 3.0247 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 2.2671 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 2.2880 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 0.4982 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 0.3093 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -1.8617 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -1.5069 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 -0.9325 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 -0.1767 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 14 1 0 4 15 1 0 5 6 1 0 5 16 1 0 5 17 1 0 6 7 1 0 6 18 1 0 7 8 1 0 7 19 1 0 8 9 1 0 M END [\V2000]
[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 C -1.560938 -1.152348 -0.206346 0 M V30 6 N -0.608154 -1.211803 0.906032 0 M V30 7 C 0.534877 -0.321506 0.697100 0 M V30 8 C 1.538557 -0.994992 -0.158580 0 VAL=2 M V30 9 N 2.326686 -1.490131 -0.843580 0 VAL=1 M V30 10 H 2.183749 1.729217 -0.406346 0 M V30 11 H 0.979688 3.024735 -0.283156 0 M V30 12 H 1.639437 2.267101 1.178943 0 M V30 13 H -1.248932 2.287996 -0.740408 0 M V30 14 H -2.896929 0.498231 0.280245 0 M V30 15 H -2.598413 0.309257 -1.433420 0 M V30 16 H -2.369010 -1.861654 -0.005781 0 M V30 17 H -1.038271 -1.506900 -1.102570 0 M V30 18 H -1.070199 -0.932500 1.765744 0 M V30 19 H 1.018852 -0.176731 1.672613 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 3 13 M V30 9 1 4 5 M V30 10 1 4 14 M V30 11 1 4 15 M V30 12 1 5 6 M V30 13 1 5 16 M V30 14 1 5 17 M V30 15 1 6 7 M V30 16 1 6 18 M V30 17 1 7 8 M V30 18 1 7 19 M V30 19 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -1.601 H -0.463 -0.425 -1.940 H -0.945 -2.389 0.111 H -0.766 -0.721 2.242[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -1.6006 0.8484 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 -0.5245 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 -1.3384 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -0.4575 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 -1.0273 0.5977 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 2.0443 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 1.7127 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 0.8244 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 1.6827 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 -1.0242 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 -0.4251 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 -2.3887 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 -0.7210 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 8 1 0 4 11 1 0 5 6 1 0 5 12 1 0 5 13 1 0 6 7 1 0 6 14 1 0 6 15 1 0 7 8 1 0 7 9 1 0 7 16 1 0 8 9 1 0 8 17 1 0 M END [\V2000]
[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 C -1.600646 0.848352 -0.534620 0 M V30 6 C -1.217374 -0.524540 -1.151877 0 M V30 7 C -0.686712 -1.338400 0.029775 0 M V30 8 C -0.539891 -0.457453 1.215587 0 M V30 9 N 0.660964 -1.027310 0.597739 0 M V30 10 H 0.954201 2.044300 -0.286791 0 M V30 11 H -0.996805 1.712740 1.424875 0 M V30 12 H -2.639532 0.824369 -0.185739 0 M V30 13 H -1.505669 1.682698 -1.237135 0 M V30 14 H -2.079416 -1.024153 -1.600893 0 M V30 15 H -0.463491 -0.425100 -1.939836 0 M V30 16 H -0.944942 -2.388686 0.110771 0 M V30 17 H -0.766428 -0.720981 2.242176 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 9 M V30 4 1 3 4 M V30 5 1 3 10 M V30 6 1 4 5 M V30 7 1 4 8 M V30 8 1 4 11 M V30 9 1 5 6 M V30 10 1 5 12 M V30 11 1 5 13 M V30 12 1 6 7 M V30 13 1 6 14 M V30 14 1 6 15 M V30 15 1 7 8 M V30 16 1 7 9 M V30 17 1 7 16 M V30 18 1 8 9 M V30 19 1 8 17 M V30 END BOND M V30 END CTAB M END [\V3000]
[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[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 1.0726 -0.9885 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -0.1007 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 1.1226 -0.5513 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 1.1087 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 -0.0106 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 -1.9388 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 0.0899 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -0.5127 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 2.0858 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 0.0124 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 9 1 0 5 10 1 0 6 7 1 0 6 11 1 0 6 12 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 14 1 0 M END [\V2000]
[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 V30 5 C 1.072605 -0.988501 0.364973 0 M V30 6 C 2.122964 -0.100679 -0.280669 0 M V30 7 O 1.413304 1.122596 -0.551317 0 M V30 8 C 0.248002 1.108705 0.214180 0 M V30 9 C 0.212426 -0.010631 1.201612 0 M V30 10 H 1.398919 -1.938844 0.784717 0 M V30 11 H 2.975994 0.089869 0.386670 0 M V30 12 H 2.479072 -0.512731 -1.227968 0 M V30 13 H -0.169893 2.085765 0.420832 0 M V30 14 H 0.024256 0.012421 2.265369 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 8 M V30 5 1 3 9 M V30 6 1 4 5 M V30 7 1 5 6 M V30 8 1 5 9 M V30 9 1 5 10 M V30 10 1 6 7 M V30 11 1 6 11 M V30 12 1 6 12 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 13 M V30 16 1 9 14 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -0.016 H 2.970 -1.357 -0.414 H -2.244 1.555 -0.713 H -2.132 1.469 1.062 H -1.385 2.831 0.186[\XYZ]
[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 0 0 0 0 3 0 0 0 0 0 0 2.1340 -1.4406 0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 0.9046 -0.2365 N 0 0 0 0 0 2 0 0 0 0 0 0 0.7733 1.7537 -0.2185 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3408 1.0696 0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 1.7643 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 -1.7903 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 -2.5226 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 -0.8198 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -1.2617 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -2.3147 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -1.3567 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2442 1.5553 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 1.4690 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 2.8314 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 16 1 0 9 17 1 0 9 18 1 0 M END [\V2000]
[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 V30 5 N 2.133972 -1.440565 0.148138 0 M V30 6 N 1.776024 0.904648 -0.236463 0 VAL=2 M V30 7 N 0.773274 1.753679 -0.218462 0 VAL=2 M V30 8 N -0.340780 1.069650 0.051488 0 M V30 9 C -1.604823 1.764337 0.150412 0 M V30 10 H -1.511989 -1.790332 -1.477013 0 M V30 11 H -2.522528 -2.522598 -0.220462 0 M V30 12 H -2.755365 -0.819805 -0.665342 0 M V30 13 H -1.362320 -1.261681 1.423034 0 M V30 14 H 1.653816 -2.314739 -0.015618 0 M V30 15 H 2.970035 -1.356688 -0.413965 0 M V30 16 H -2.244195 1.555314 -0.713022 0 M V30 17 H -2.131874 1.468978 1.062133 0 M V30 18 H -1.385302 2.831411 0.186024 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 13 M V30 7 1 3 4 M V30 8 1 3 8 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 5 14 M V30 12 1 5 15 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 9 16 M V30 17 1 9 17 M V30 18 1 9 18 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H 0.118 1.546 1.159 H 2.620 2.045 0.420 H 3.557 -0.158 -0.572 H 1.600 -1.953 -0.413 H 1.222 -0.939 -1.806[\XYZ]
[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 0 0 0 0 3 0 0 0 0 0 0 -3.1272 0.7305 -0.3329 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5202 1.1611 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 1.1850 0.1288 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5099 0.0511 -0.3826 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4048 -0.9208 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -0.7780 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 -0.2508 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 -1.7245 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -0.3569 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 1.7612 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 1.5458 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 2.0447 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 -0.1577 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -1.9530 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -0.9394 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 6 1 0 2 9 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 6 7 1 0 6 14 1 0 6 15 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 17 1 0 9 18 1 0 9 19 1 0 M END [\V2000]
[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 -3.127200 0.730504 -0.332856 0 VAL=1 M V30 6 C 0.520165 1.161054 0.215414 0 M V30 7 C 2.027872 1.184962 0.128823 0 VAL=3 M V30 8 C 2.509856 0.051071 -0.382594 0 VAL=3 M V30 9 C 1.404831 -0.920780 -0.723216 0 M V30 10 H 0.932912 -0.778018 1.804715 0 M V30 11 H -1.181323 -0.250805 -1.635668 0 M V30 12 H -1.303682 -1.724495 -0.639832 0 M V30 13 H -2.403015 -0.356860 1.207436 0 M V30 14 H 0.070973 1.761236 -0.587478 0 M V30 15 H 0.117981 1.545845 1.158983 0 M V30 16 H 2.620456 2.044671 0.420471 0 M V30 17 H 3.556670 -0.157658 -0.572459 0 M V30 18 H 1.599710 -1.952975 -0.413230 0 M V30 19 H 1.221559 -0.939430 -1.806378 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 2 3 M V30 4 1 2 6 M V30 5 1 2 9 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 3 12 M V30 9 1 4 5 M V30 10 1 4 13 M V30 11 1 6 7 M V30 12 1 6 14 M V30 13 1 6 15 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 17 M V30 18 1 9 18 M V30 19 1 9 19 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 1.744 H -2.319 1.149 -0.984 H -0.389 2.392 -0.174[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -0.1737 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 0.6605 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 1.3829 -0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 0.8117 -0.0105 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8723 1.4464 0.1300 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8427 -0.5554 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 -2.1850 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 -1.3875 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 -0.2723 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -0.1499 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 1.1488 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 2.3923 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 12 1 0 5 6 1 0 5 13 1 0 5 14 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 16 1 0 8 9 1 0 M END [\V2000]
[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 V30 5 C -2.125007 -0.173674 0.819684 0 M V30 6 C -1.606013 0.660463 -0.328247 0 M V30 7 N -0.375873 1.382859 -0.200362 0 M V30 8 C 0.837341 0.811717 -0.010516 0 VAL=3 M V30 9 O 1.872334 1.446387 0.129969 0 VAL=1 M V30 10 H 2.842741 -0.555421 0.120595 0 M V30 11 H 2.242339 -2.184953 -0.043438 0 M V30 12 H -2.128076 -1.387508 -1.036961 0 M V30 13 H -3.198940 -0.272270 0.934246 0 M V30 14 H -1.557844 -0.149850 1.744183 0 M V30 15 H -2.319422 1.148772 -0.983844 0 M V30 16 H -0.388876 2.392350 -0.174412 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 2 3 M V30 5 1 2 8 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 4 12 M V30 10 1 5 6 M V30 11 1 5 13 M V30 12 1 5 14 M V30 13 1 6 7 M V30 14 1 6 15 M V30 15 1 7 8 M V30 16 1 7 16 M V30 17 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]
[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[\XYZ]
[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 0 0 0 0 2 0 0 0 0 0 0 -1.3343 -1.3699 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -1.6873 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 0.6441 -0.5426 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1211 -0.5340 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8015 0.4634 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3873 2.4086 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 2.4085 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 2.0998 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 0.0671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 -1.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 M END [\V2000]
[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 5 O -1.334285 -1.369926 -0.000002 0 M V30 6 N 0.027952 -1.687258 0.000007 0 VAL=2 M V30 7 C 0.644112 -0.542583 -0.000028 0 VAL=3 M V30 8 C 2.121143 -0.533997 0.000010 0 VAL=3 M V30 9 O 2.801522 0.463378 0.000028 0 VAL=1 M V30 10 H -0.387276 2.408611 -0.885387 0 M V30 11 H -0.386297 2.408466 0.885947 0 M V30 12 H 1.139720 2.099812 -0.000543 0 M V30 13 H -3.385522 0.067112 0.000041 0 M V30 14 H 2.544715 -1.555143 0.000027 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 3 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 6 7 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 14 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 0 0 0 0 3 0 0 0 0 0 0 1.3905 -0.0081 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7312 -0.0182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 1.2079 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6701 1.2202 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1096 -0.7965 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 -2.1325 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 -2.1436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 2.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 2.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 12 1 0 8 13 1 0 M END [\V2000]
[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 M V30 5 C 1.390545 -0.008148 0.000001 0 VAL=3 M V30 6 F 2.731157 -0.018160 0.000001 0 M V30 7 C 0.719248 1.207881 -0.000001 0 VAL=3 M V30 8 C -0.670057 1.220156 0.000005 0 VAL=3 M V30 9 H -3.109605 -0.796454 0.000155 0 M V30 10 H -1.240710 -2.132545 -0.000020 0 M V30 11 H 1.251618 -2.143606 0.000003 0 M V30 12 H 1.288060 2.130313 0.000004 0 M V30 13 H -1.220243 2.153752 0.000011 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 9 M V30 3 1 2 3 M V30 4 1 2 8 M V30 5 1 3 4 M V30 6 1 3 10 M V30 7 1 4 5 M V30 8 1 4 11 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 7 8 M V30 12 1 7 12 M V30 13 1 8 13 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H 1.232 -1.809 0.011 H 3.525 -1.301 0.376[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -0.5891 0.0595 -0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 0.1069 1.0325 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4161 -0.1453 0.8203 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.6053 -0.3441 -0.4968 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4679 -0.2186 -1.1116 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0671 1.8381 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 1.7928 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 2.4405 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 0.1500 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -0.7253 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 -1.8095 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 -1.3015 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 5 1 0 2 13 1 0 3 4 1 0 3 14 1 0 3 15 1 0 4 16 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END [\V2000]
[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 0.059502 -0.160695 0 M V30 6 N -1.158849 0.106885 1.032473 0 VAL=2 M V30 7 N -2.416126 -0.145329 0.820252 0 VAL=2 M V30 8 N -2.605335 -0.344075 -0.496790 0 VAL=2 M V30 9 N -1.467947 -0.218566 -1.111570 0 VAL=2 M V30 10 H 1.067105 1.838139 1.087065 0 M V30 11 H 2.332937 1.792840 -0.158923 0 M V30 12 H 0.722471 2.440469 -0.548687 0 M V30 13 H 0.961065 0.149963 -1.479762 0 M V30 14 H 1.518557 -0.725346 1.393602 0 M V30 15 H 1.231938 -1.809494 0.010827 0 M V30 16 H 3.524787 -1.301482 0.375994 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 5 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 3 14 M V30 10 1 3 15 M V30 11 1 4 16 M V30 12 1 5 6 M V30 13 1 5 9 M V30 14 1 6 7 M V30 15 1 7 8 M V30 16 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 0.376 -1.951 H 0.292 1.870 0.854 H 1.056 0.626 1.854 H 1.939 1.498 -0.951 H 2.970 1.327 0.477 H 2.722 -0.763 -1.324 H 2.820 -1.092 0.418[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -0.1722 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 0.9174 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 0.9187 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -0.5720 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -1.1042 -0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 -0.5772 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -1.9861 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 -0.9665 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 1.3620 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 0.3757 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 1.8700 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 0.6260 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 1.4977 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 1.3271 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 -0.7632 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 -1.0917 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 4 1 0 2 12 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 14 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 15 1 0 6 16 1 0 7 8 1 0 7 17 1 0 7 18 1 0 8 9 1 0 8 19 1 0 8 20 1 0 M END [\V2000]
[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 -0.014046 -0.172228 0.156544 0 M V30 6 C 0.821933 0.917428 0.823509 0 M V30 7 C 2.094932 0.918677 -0.033777 0 M V30 8 C 2.240029 -0.572027 -0.359291 0 M V30 9 O 0.913634 -1.104234 -0.395429 0 M V30 10 H -1.354673 -0.577165 1.964662 0 M V30 11 H -0.968358 -1.986124 0.919421 0 M V30 12 H -3.028288 -0.966536 -0.481627 0 M V30 13 H -2.777632 1.361959 -0.810847 0 M V30 14 H -0.936039 0.375670 -1.951427 0 M V30 15 H 0.291526 1.870026 0.853710 0 M V30 16 H 1.055846 0.625991 1.854308 0 M V30 17 H 1.938854 1.497677 -0.950548 0 M V30 18 H 2.970280 1.327060 0.476972 0 M V30 19 H 2.722248 -0.763184 -1.324080 0 M V30 20 H 2.820486 -1.091706 0.417653 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 5 M V30 3 1 1 10 M V30 4 1 1 11 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 12 M V30 8 1 3 4 M V30 9 1 3 13 M V30 10 1 4 5 M V30 11 1 4 14 M V30 12 1 5 6 M V30 13 1 5 9 M V30 14 1 6 7 M V30 15 1 6 15 M V30 16 1 6 16 M V30 17 1 7 8 M V30 18 1 7 17 M V30 19 1 7 18 M V30 20 1 8 9 M V30 21 1 8 19 M V30 22 1 8 20 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H -1.808 -1.682 -1.323 H -2.574 -0.074 -1.232 H 1.508 0.297 1.587 H 2.416 -1.911 0.754 H 1.227 -1.868 -0.658[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -1.7652 -0.7035 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -0.1091 -1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -0.0393 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -1.3190 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 -0.0760 -0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 2.4695 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 2.5845 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 2.2062 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -1.6894 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -0.6881 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 -1.6824 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 -0.0736 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 0.2972 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 -1.9107 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -1.8679 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 6 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 7 8 1 0 7 9 1 0 7 17 1 0 8 9 1 0 8 18 1 0 8 19 1 0 M END [\V2000]
[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 -0.703523 -0.836594 0 M V30 6 O -0.498599 -0.109051 -1.098807 0 M V30 7 C 1.244565 -0.039316 0.582935 0 M V30 8 C 1.775345 -1.319027 0.102001 0 M V30 9 O 2.330017 -0.075952 -0.338225 0 M V30 10 H -0.849072 2.469455 -0.557674 0 M V30 11 H 0.388066 2.584523 0.714750 0 M V30 12 H 0.870636 2.206164 -0.955129 0 M V30 13 H -1.336979 -1.689411 1.065772 0 M V30 14 H -2.814475 -0.688149 1.108671 0 M V30 15 H -1.807645 -1.682442 -1.322703 0 M V30 16 H -2.573653 -0.073588 -1.232495 0 M V30 17 H 1.507790 0.297165 1.586918 0 M V30 18 H 2.416367 -1.910739 0.754224 0 M V30 19 H 1.226748 -1.867918 -0.658231 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 7 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 13 M V30 11 1 4 14 M V30 12 1 5 6 M V30 13 1 5 15 M V30 14 1 5 16 M V30 15 1 7 8 M V30 16 1 7 9 M V30 17 1 7 17 M V30 18 1 8 9 M V30 19 1 8 18 M V30 20 1 8 19 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 1.973 2.028 -0.635 H 0.237 1.990 -0.278 H 3.481 -0.015 -0.181 H 2.692 -1.523 0.486 H 1.117 -1.398 -1.256[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 1.2674 0.1359 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 1.6476 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5621 -0.5779 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -0.5147 -1.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2222 -0.8483 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 0.8418 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 0.3887 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -0.1352 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 -1.6001 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 2.0767 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 2.0280 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.9903 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -0.0150 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 -1.5225 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -1.3985 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 6 1 0 5 7 1 0 5 8 1 0 6 14 1 0 6 15 1 0 6 16 1 0 7 8 1 0 7 17 1 0 7 18 1 0 8 19 1 0 M END [\V2000]
[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 5 C 1.267414 0.135869 0.107161 0 M V30 6 C 1.220748 1.647632 0.059309 0 M V30 7 C 2.562093 -0.577947 -0.036815 0 M V30 8 N 1.613111 -0.514680 -1.166825 0 M V30 9 H -4.222218 -0.848319 -0.361650 0 M V30 10 H -4.153398 0.841755 0.152548 0 M V30 11 H -3.618585 0.388716 -1.470552 0 M V30 12 H 0.289135 -0.135203 2.007883 0 M V30 13 H 0.406468 -1.600124 1.050937 0 M V30 14 H 1.409317 2.076688 1.050092 0 M V30 15 H 1.973042 2.027968 -0.635281 0 M V30 16 H 0.237500 1.990305 -0.277984 0 M V30 17 H 3.480563 -0.014952 -0.180906 0 M V30 18 H 2.692454 -1.522515 0.486273 0 M V30 19 H 1.116722 -1.398468 -1.255786 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 9 M V30 3 1 1 10 M V30 4 1 1 11 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 12 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 7 M V30 12 1 5 8 M V30 13 1 6 14 M V30 14 1 6 15 M V30 15 1 6 16 M V30 16 1 7 8 M V30 17 1 7 17 M V30 18 1 7 18 M V30 19 1 8 19 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H -0.704 2.003 0.865 H 0.845 -0.000 2.176[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 1.5615 0.0000 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 1.2940 -0.6222 C 0 0 0 0 0 0 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 0.5817 -0.0000 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -2.0032 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 -2.1734 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -1.3557 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 0.0000 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 2.1734 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 1.3557 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 2.0032 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -0.0000 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 5 1 0 4 10 1 0 4 11 1 0 5 6 1 0 5 8 1 0 5 12 1 0 6 7 1 0 6 13 1 0 6 14 1 0 7 8 1 0 7 15 1 0 8 16 1 0 M END [\V2000]
[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 V30 5 C 1.561475 0.000000 -0.105868 0 M V30 6 C 0.885303 1.293967 -0.622177 0 M V30 7 C -0.275324 1.113821 0.403290 0 M V30 8 C 0.581666 -0.000000 1.122747 0 M V30 9 H -0.703876 -2.003190 0.865461 0 M V30 10 H 1.477770 -2.173406 -0.355494 0 M V30 11 H 0.624483 -1.355720 -1.683333 0 M V30 12 H 2.649053 0.000000 -0.033706 0 M V30 13 H 1.477770 2.173406 -0.355493 0 M V30 14 H 0.624483 1.355721 -1.683332 0 M V30 15 H -0.703876 2.003189 0.865462 0 M V30 16 H 0.844543 -0.000001 2.176297 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 7 M V30 4 1 3 4 M V30 5 1 3 8 M V30 6 1 3 9 M V30 7 1 4 5 M V30 8 1 4 10 M V30 9 1 4 11 M V30 10 1 5 6 M V30 11 1 5 8 M V30 12 1 5 12 M V30 13 1 6 7 M V30 14 1 6 13 M V30 15 1 6 14 M V30 16 1 7 8 M V30 17 1 7 15 M V30 18 1 8 16 M V30 END BOND M V30 END CTAB M END [\V3000]
[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[\XYZ]
[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 0 0 0 0 2 0 0 0 0 0 0 2.2608 0.3623 -0.2228 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3761 1.3159 0.1384 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9890 1.5042 -0.3838 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.2993 0.5974 -0.0225 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1294 0.5765 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 -1.1735 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -1.0958 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2985 0.5015 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 2.3710 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 0.6194 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 1 11 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 12 1 0 6 9 1 0 6 13 1 0 7 8 1 0 8 9 1 0 9 14 1 0 M END [\V2000]
[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 5 C 2.260807 0.362292 -0.222810 0 VAL=3 M V30 6 C 1.376091 1.315894 0.138404 0 VAL=3 M V30 7 O -1.988956 1.504247 -0.383763 0 VAL=1 M V30 8 C -1.299286 0.597427 -0.022474 0 VAL=3 M V30 9 C 0.129368 0.576528 0.523417 0 M V30 10 H -2.330552 -1.173459 -0.834888 0 M V30 11 H -2.286737 -1.095785 0.946011 0 M V30 12 H 3.298460 0.501469 -0.497106 0 M V30 13 H 1.554995 2.371005 0.272953 0 M V30 14 H -0.012478 0.619399 1.617847 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 8 M V30 3 1 1 10 M V30 4 1 1 11 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 9 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 5 12 M V30 11 1 6 9 M V30 12 1 6 13 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 9 14 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -0.000 H 0.891 2.084 -0.000 H 1.315 -0.117 1.970[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -0.0228 -0.2465 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 0.0215 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 1.2296 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 0.0216 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 -0.8588 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 -0.8722 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -2.1647 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 -2.1652 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -0.1176 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 1.4930 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 2.0842 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 -0.1174 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 5 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 11 1 0 4 12 1 0 5 6 1 0 5 8 1 0 6 7 1 0 6 9 1 0 6 13 1 0 7 8 1 0 7 14 1 0 7 15 1 0 8 9 1 0 8 16 1 0 M END [\V2000]
[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 5 C -0.022789 -0.246536 0.000322 0 M V30 6 C 1.206258 0.021526 -0.894760 0 M V30 7 C 1.569313 1.229617 -0.000180 0 M V30 8 C 1.206675 0.021618 0.894710 0 M V30 9 O 2.000415 -0.858810 -0.000141 0 M V30 10 H -3.033479 -0.872191 -0.000413 0 M V30 11 H -0.762096 -2.164668 0.895294 0 M V30 12 H -0.761405 -2.165239 -0.894243 0 M V30 13 H 1.313936 -0.117638 -1.970335 0 M V30 14 H 2.627062 1.492976 -0.000420 0 M V30 15 H 0.890699 2.084194 -0.000085 0 M V30 16 H 1.314918 -0.117366 1.970252 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 5 M V30 4 1 3 4 M V30 5 1 3 10 M V30 6 1 4 5 M V30 7 1 4 11 M V30 8 1 4 12 M V30 9 1 5 6 M V30 10 1 5 8 M V30 11 1 6 7 M V30 12 1 6 9 M V30 13 1 6 13 M V30 14 1 7 8 M V30 15 1 7 14 M V30 16 1 7 15 M V30 17 1 8 9 M V30 18 1 8 16 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 0 0 0 0 2 0 0 0 0 0 0 0.8660 -1.8243 -0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 2.0616 -0.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 0.3921 0.0001 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6150 0.9336 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4586 2.2495 -0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -1.4375 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 -0.1522 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -0.1496 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 0.9831 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 M END [\V2000]
[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=2 M V30 5 N 0.865965 -1.824347 -0.000037 0 VAL=2 M V30 6 O 2.061596 -0.934332 0.000047 0 M V30 7 C 1.842222 0.392122 0.000055 0 VAL=3 M V30 8 C 0.614968 0.933615 -0.000018 0 VAL=3 M V30 9 F 0.458633 2.249519 -0.000028 0 M V30 10 H -2.627586 -1.437498 -0.001747 0 M V30 11 H -3.500188 -0.152184 0.878997 0 M V30 12 H -3.502376 -0.149587 -0.876691 0 M V30 13 H 2.751912 0.983137 0.000135 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 8 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 13 M V30 13 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H 1.612 1.766 -0.992 H -1.559 1.971 -1.429 H -2.376 1.530 0.075 H -1.161 2.812 0.076 H -0.368 0.116 2.206[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 1.5448 0.2290 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 0.9488 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 0.8217 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 1.8349 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 0.0929 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 -1.5475 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 -2.3906 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -0.8393 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -0.8272 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 0.3739 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 1.7662 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 1.9706 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 1.5296 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 2.8122 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 0.1157 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 7 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 13 1 0 5 6 1 0 5 9 1 0 5 14 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 9 1 0 8 16 1 0 8 17 1 0 8 18 1 0 9 19 1 0 M END [\V2000]
[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 1.544821 0.229028 0.827930 0 M V30 6 C 1.145028 0.948810 -0.459041 0 M V30 7 C -0.347265 0.821727 -0.071817 0 M V30 8 C -1.414530 1.834862 -0.350450 0 M V30 9 C 0.062813 0.092892 1.214082 0 M V30 10 H -2.218936 -1.547453 -0.944227 0 M V30 11 H -1.716246 -2.390603 0.533047 0 M V30 12 H -2.562204 -0.839319 0.644497 0 M V30 13 H 2.501975 -0.827217 -0.972398 0 M V30 14 H 2.389998 0.373898 1.485969 0 M V30 15 H 1.612418 1.766198 -0.991510 0 M V30 16 H -1.558943 1.970558 -1.429373 0 M V30 17 H -2.375736 1.529614 0.075455 0 M V30 18 H -1.161490 2.812243 0.076282 0 M V30 19 H -0.367760 0.115671 2.206465 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 2 9 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 13 M V30 12 1 5 6 M V30 13 1 5 9 M V30 14 1 5 14 M V30 15 1 6 7 M V30 16 1 6 15 M V30 17 1 7 8 M V30 18 1 7 9 M V30 19 1 8 16 M V30 20 1 8 17 M V30 21 1 8 18 M V30 22 1 9 19 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -0.000 H 1.545 2.139 -0.000[\XYZ]
[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 0 0 0 0 3 0 0 0 0 0 0 -1.0961 0.0219 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4046 1.2377 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9808 1.2133 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5225 -0.0267 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 -3.6796 -0.0704 0.0000 N 0 0 0 0 0 1 0 0 0 0 0 0 3.6151 0.8867 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -0.6542 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -0.6554 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 -2.1218 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 2.1745 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 2.1387 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 8 1 0 6 7 1 0 6 14 1 0 7 15 1 0 8 9 1 0 M END [\V2000]
[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 M V30 5 C -1.096075 0.021940 0.000002 0 VAL=3 M V30 6 C -0.404618 1.237676 -0.000003 0 VAL=3 M V30 7 C 0.980765 1.213291 -0.000019 0 VAL=3 M V30 8 C -2.522501 -0.026738 0.000010 0 VAL=2 M V30 9 N -3.679562 -0.070381 0.000017 0 VAL=1 M V30 10 H 3.615119 0.886737 -0.000604 0 M V30 11 H 3.496260 -0.654238 0.879338 0 M V30 12 H 3.496252 -0.655414 -0.878541 0 M V30 13 H -0.847682 -2.121794 -0.000015 0 M V30 14 H -0.949807 2.174545 -0.000005 0 M V30 15 H 1.545351 2.138666 -0.000031 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 8 M V30 12 1 6 7 M V30 13 1 6 14 M V30 14 1 7 15 M V30 15 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H 0.190 1.671 -1.406 H -1.322 1.737 1.168 H -2.593 -1.396 -0.941 H -0.023 -0.460 1.947[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -0.9290 1.0425 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0081 0.5504 -0.4455 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.9361 -0.7156 -0.4103 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9903 -1.3319 0.3462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -0.2538 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -0.4017 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -1.8212 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 -0.7277 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 0.6934 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 2.3743 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 1.6706 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 1.7373 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 -1.3957 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -0.4595 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 14 1 0 4 15 1 0 5 6 1 0 5 9 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 17 1 0 8 9 1 0 9 18 1 0 M END [\V2000]
[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 1.042481 0.422988 0 M V30 6 N -2.008086 0.550429 -0.445465 0 VAL=2 M V30 7 C -1.936097 -0.715583 -0.410269 0 VAL=3 M V30 8 O -0.990322 -1.331917 0.346203 0 M V30 9 C -0.193243 -0.253754 0.889196 0 M V30 10 H 2.073748 -0.401661 -1.828741 0 M V30 11 H 1.580599 -1.821224 -0.792788 0 M V30 12 H 2.683943 -0.727734 1.216942 0 M V30 13 H 3.164952 0.693373 0.179562 0 M V30 14 H 0.834518 2.374306 0.099111 0 M V30 15 H 0.190240 1.670591 -1.406011 0 M V30 16 H -1.322203 1.737267 1.167918 0 M V30 17 H -2.593356 -1.395660 -0.941161 0 M V30 18 H -0.022861 -0.459527 1.947079 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 3 M V30 3 1 1 10 M V30 4 1 1 11 M V30 5 1 2 3 M V30 6 1 2 12 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 3 9 M V30 10 1 4 5 M V30 11 1 4 14 M V30 12 1 4 15 M V30 13 1 5 6 M V30 14 1 5 9 M V30 15 1 5 16 M V30 16 1 6 7 M V30 17 1 7 8 M V30 18 1 7 17 M V30 19 1 8 9 M V30 20 1 9 18 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 0.221 2.127 -1.056 H -0.619 -1.663 0.808[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 1.2347 -0.4863 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 0.9914 0.3846 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4909 1.2345 -0.5106 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3523 -0.6034 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 1.2508 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 -0.2887 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -2.1549 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 -0.8419 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -0.9872 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 1.6313 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 2.1270 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -1.6630 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 7 1 0 3 8 1 0 4 5 1 0 4 11 1 0 4 12 1 0 5 6 1 0 5 8 1 0 5 13 1 0 6 7 1 0 6 14 1 0 7 15 1 0 8 16 1 0 M END [\V2000]
[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 1.234682 -0.486323 0.708749 0 M V30 6 C 1.447553 0.991387 0.384636 0 VAL=3 M V30 7 C 0.490924 1.234455 -0.510572 0 VAL=3 M V30 8 C -0.352319 -0.603367 0.791086 0 M V30 9 H -1.643269 1.250784 0.994054 0 M V30 10 H -2.570060 -0.288684 1.169868 0 M V30 11 H 0.763125 -2.154926 -0.790103 0 M V30 12 H 1.770371 -0.841860 -1.525020 0 M V30 13 H 1.897280 -0.987202 1.413569 0 M V30 14 H 2.219246 1.631348 0.788253 0 M V30 15 H 0.221406 2.126964 -1.056487 0 M V30 16 H -0.619360 -1.663031 0.808099 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 8 M V30 3 1 1 9 M V30 4 1 1 10 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 7 M V30 8 1 3 8 M V30 9 1 4 5 M V30 10 1 4 11 M V30 11 1 4 12 M V30 12 1 5 6 M V30 13 1 5 8 M V30 14 1 5 13 M V30 15 1 6 7 M V30 16 1 6 14 M V30 17 1 7 15 M V30 18 1 8 16 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -0.100 -2.292 -0.414 H 1.925 -1.193 -1.455 H 2.940 -1.671 -0.022[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 0.8233 1.7272 -0.1850 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3771 2.7399 -0.2318 N 0 0 0 0 0 1 0 0 0 0 0 0 1.0444 -0.6282 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.0769 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -1.4135 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 0.2790 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 1.1470 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 0.1126 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -0.3805 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 -2.7934 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -2.2921 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -1.1927 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -1.6706 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 7 1 0 4 12 1 0 5 6 1 0 7 8 1 0 7 9 1 0 7 13 1 0 8 9 1 0 8 14 1 0 8 15 1 0 9 16 1 0 9 17 1 0 M END [\V2000]
[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 5 C 0.823282 1.727176 -0.184967 0 VAL=2 M V30 6 N 1.377141 2.739929 -0.231837 0 VAL=1 M V30 7 C 1.044424 -0.628209 0.516341 0 M V30 8 C 0.750047 -2.076899 0.224336 0 M V30 9 C 1.954552 -1.413486 -0.393059 0 M V30 10 H -3.135627 0.278989 0.855554 0 M V30 11 H -1.127942 1.146969 1.491743 0 M V30 12 H -0.160860 0.112555 -1.089840 0 M V30 13 H 1.424281 -0.380532 1.503012 0 M V30 14 H 0.908097 -2.793370 1.022194 0 M V30 15 H -0.099663 -2.292089 -0.413786 0 M V30 16 H 1.925070 -1.192728 -1.454895 0 M V30 17 H 2.939683 -1.670596 -0.022095 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 3 11 M V30 6 1 4 5 M V30 7 1 4 7 M V30 8 1 4 12 M V30 9 1 5 6 M V30 10 1 7 8 M V30 11 1 7 9 M V30 12 1 7 13 M V30 13 1 8 9 M V30 14 1 8 14 M V30 15 1 8 15 M V30 16 1 9 16 M V30 17 1 9 17 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -1.074 1.082 1.043 H -1.236 0.778 -1.736 H -4.562 -1.148 0.180 H 1.431 -0.186 -2.010 H 2.696 0.864 -1.236 H 3.377 -1.068 0.263 H 2.108 -2.115 -0.515[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -1.0160 1.2843 -0.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 -0.1825 0.2041 C 0 0 0 0 0 2 0 0 0 0 0 0 -3.5966 -0.7044 0.1837 C 0 0 0 0 0 2 0 0 0 0 0 0 2.0048 0.0366 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -1.1133 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 1.0897 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 1.7712 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 0.4126 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 -1.3706 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 -1.2462 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 1.0821 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 0.7784 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 -1.1476 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.1855 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6963 0.8639 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 -1.0681 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -2.1152 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 8 1 0 2 9 1 0 3 4 1 0 3 13 1 0 3 14 1 0 4 5 1 0 4 6 1 0 4 15 1 0 5 16 1 0 6 7 1 0 7 17 1 0 8 9 1 0 8 18 1 0 8 19 1 0 9 20 1 0 9 21 1 0 M END [\V2000]
[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 1.284332 -0.946275 0 M V30 6 C -2.513516 -0.182498 0.204069 0 VAL=2 M V30 7 C -3.596622 -0.704384 0.183682 0 VAL=2 M V30 8 C 2.004824 0.036644 -1.116759 0 M V30 9 C 2.409875 -1.113307 -0.226685 0 M V30 10 H 2.763507 1.089673 1.290070 0 M V30 11 H 1.138446 1.771169 1.235959 0 M V30 12 H 1.495192 0.412641 2.319011 0 M V30 13 H -0.239587 -1.370565 -0.580084 0 M V30 14 H -0.257509 -1.246237 1.171907 0 M V30 15 H -1.074423 1.082150 1.043096 0 M V30 16 H -1.236433 0.778405 -1.736241 0 M V30 17 H -4.561791 -1.147618 0.180385 0 M V30 18 H 1.430938 -0.185540 -2.009570 0 M V30 19 H 2.696290 0.863945 -1.235667 0 M V30 20 H 3.376767 -1.068140 0.263481 0 M V30 21 H 2.107923 -2.115235 -0.514625 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 8 M V30 7 1 2 9 M V30 8 1 3 4 M V30 9 1 3 13 M V30 10 1 3 14 M V30 11 1 4 5 M V30 12 1 4 6 M V30 13 1 4 15 M V30 14 1 5 16 M V30 15 1 6 7 M V30 16 1 7 17 M V30 17 1 8 9 M V30 18 1 8 18 M V30 19 1 8 19 M V30 20 1 9 20 M V30 21 1 9 21 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -0.877 H -2.466 1.020 -0.877 H -2.466 1.020 0.877 H -0.486 -0.527 0.880 H -0.486 -0.527 -0.880 H -0.139 1.970 -0.871 H -0.139 1.971 0.871 H 1.641 -0.859 0.000 H 5.110 -1.170 -0.001 H 3.722 -1.836 0.895 H 3.720 -1.837 -0.893[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 0.1324 1.3578 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 1.2428 0.0001 N 0 0 0 0 0 2 0 0 0 0 0 0 2.1403 0.1189 0.0003 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4914 0.0399 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 -1.2766 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 -1.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8873 0.0694 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 0.0692 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 -1.4599 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -1.4601 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 1.0199 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4658 1.0201 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -0.5273 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -0.5275 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 1.9705 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 1.9706 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -0.8589 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 -1.1698 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7223 -1.8360 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -1.8373 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 7 8 1 0 7 21 1 0 8 9 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END [\V2000]
[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 0.132446 1.357840 -0.000033 0 M V30 6 N 1.580405 1.242816 0.000088 0 VAL=2 M V30 7 C 2.140320 0.118920 0.000326 0 VAL=3 M V30 8 O 3.491432 0.039866 -0.000288 0 M V30 9 C 4.024359 -1.276595 -0.000014 0 M V30 10 H -5.219288 -1.426244 0.000009 0 M V30 11 H -4.887277 0.069362 0.883330 0 M V30 12 H -4.887192 0.069160 -0.883622 0 M V30 13 H -2.874067 -1.459885 0.876979 0 M V30 14 H -2.873981 -1.460084 -0.876729 0 M V30 15 H -2.465687 1.019873 -0.877250 0 M V30 16 H -2.465774 1.020072 0.876976 0 M V30 17 H -0.485778 -0.527272 0.880379 0 M V30 18 H -0.485680 -0.527451 -0.880119 0 M V30 19 H -0.138937 1.970461 -0.871412 0 M V30 20 H -0.139004 1.970620 0.871211 0 M V30 21 H 1.641136 -0.858923 0.000303 0 M V30 22 H 5.109929 -1.169823 -0.001365 0 M V30 23 H 3.722299 -1.836002 0.894521 0 M V30 24 H 3.720206 -1.837265 -0.893048 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 13 M V30 7 1 2 14 M V30 8 1 3 4 M V30 9 1 3 15 M V30 10 1 3 16 M V30 11 1 4 5 M V30 12 1 4 17 M V30 13 1 4 18 M V30 14 1 5 6 M V30 15 1 5 19 M V30 16 1 5 20 M V30 17 1 6 7 M V30 18 1 7 8 M V30 19 1 7 21 M V30 20 1 8 9 M V30 21 1 9 22 M V30 22 1 9 23 M V30 23 1 9 24 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -2.036 H -1.536 2.025 -0.000 H 1.210 2.254 -0.901 H 1.210 2.254 0.901 H -0.382 0.161 2.036[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 0.8241 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 -0.6710 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 2.8703 -1.3864 0.0000 N 0 0 0 0 0 1 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 -3.1150 0.1052 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 -1.4261 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 -1.4256 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 -1.8519 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 0.1614 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 2.0248 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 2.2539 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 2.2539 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 0.1614 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 9 1 0 2 13 1 0 3 4 1 0 3 6 1 0 3 14 1 0 4 5 1 0 4 9 1 0 4 15 1 0 5 6 1 0 5 16 1 0 5 17 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 18 1 0 M END [\V2000]
[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 0.824124 1.768783 0.000007 0 M V30 6 C 0.835582 0.224972 0.000001 0 M V30 7 C 1.960726 -0.671037 0.000002 0 VAL=2 M V30 8 N 2.870284 -1.386391 0.000003 0 VAL=1 M V30 9 C -0.424396 0.141440 0.945478 0 M V30 10 H -3.114983 0.105199 -0.000270 0 M V30 11 H -3.042227 -1.426117 -0.882965 0 M V30 12 H -3.042217 -1.425631 0.883271 0 M V30 13 H -0.723263 -1.851942 -0.000013 0 M V30 14 H -0.381693 0.161431 -2.035641 0 M V30 15 H -1.535985 2.024824 -0.000003 0 M V30 16 H 1.209514 2.253877 -0.901064 0 M V30 17 H 1.209503 2.253868 0.901089 0 M V30 18 H -0.381719 0.161410 2.035631 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 9 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 3 6 M V30 10 1 3 14 M V30 11 1 4 5 M V30 12 1 4 9 M V30 13 1 4 15 M V30 14 1 5 6 M V30 15 1 5 16 M V30 16 1 5 17 M V30 17 1 6 7 M V30 18 1 6 9 M V30 19 1 7 8 M V30 20 1 9 18 M V30 END BOND M V30 END CTAB M END [\V3000]
[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[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 1.8288 0.4509 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 -0.9399 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 -0.1280 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -0.6586 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.4698 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 0.9523 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 -1.8613 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 0.3531 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -0.5844 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 -0.6757 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 8 1 0 5 6 1 0 5 9 1 0 5 10 1 0 6 7 1 0 6 8 1 0 6 11 1 0 7 12 1 0 7 13 1 0 8 14 1 0 M END [\V2000]
[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 5 C 1.828790 0.450941 -0.669958 0 M V30 6 C 1.392236 -0.939913 0.011786 0 M V30 7 C 0.966512 -0.127961 1.250933 0 M V30 8 C -0.033163 -0.658570 -0.616001 0 M V30 9 H 1.856319 0.469842 -1.759898 0 M V30 10 H 2.689100 0.952257 -0.220402 0 M V30 11 H 1.972923 -1.861268 -0.015443 0 M V30 12 H 1.758719 0.353077 1.826352 0 M V30 13 H 0.208398 -0.584360 1.890696 0 M V30 14 H -0.066264 -0.675704 -1.708595 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 8 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 7 M V30 7 1 4 8 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 10 M V30 11 1 6 7 M V30 12 1 6 8 M V30 13 1 6 11 M V30 14 1 7 12 M V30 15 1 7 13 M V30 16 1 8 14 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H 1.122 -1.781 1.128 H -0.882 -1.876 -1.165 H -1.184 -2.088 0.549 H -2.201 1.653 0.231 H -0.256 2.635 0.047 H 1.422 2.383 0.026[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -0.0214 -0.0469 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1640 0.5390 0.1301 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1985 -0.1029 0.1893 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3190 0.6775 -0.1526 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5080 2.0265 -0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 0.2259 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 -0.6187 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 1.0903 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -0.2558 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -2.4501 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -1.7808 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -1.8763 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -2.0884 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2011 1.6528 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 2.6351 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 2.3831 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 8 1 0 2 13 1 0 3 4 1 0 3 14 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 8 1 0 6 7 1 0 6 18 1 0 8 9 1 0 9 19 1 0 9 20 1 0 M END [\V2000]
[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 -0.849315 -0.021391 -0.046863 0 VAL=3 M V30 6 C -2.163975 0.538985 0.130122 0 VAL=3 M V30 7 O -3.198476 -0.102902 0.189266 0 VAL=1 M V30 8 C 0.318989 0.677518 -0.152617 0 VAL=3 M V30 9 N 0.508049 2.026461 -0.199657 0 M V30 10 H 2.599857 0.225890 1.474795 0 M V30 11 H 3.556723 -0.618743 0.250233 0 M V30 12 H 3.203404 1.090345 0.044008 0 M V30 13 H 1.732451 -0.255777 -1.429807 0 M V30 14 H 1.387563 -2.450050 -0.482683 0 M V30 15 H 1.122127 -1.780826 1.128006 0 M V30 16 H -0.882260 -1.876350 -1.165236 0 M V30 17 H -1.183812 -2.088440 0.549309 0 M V30 18 H -2.201105 1.652783 0.230979 0 M V30 19 H -0.255613 2.635059 0.047222 0 M V30 20 H 1.421786 2.383131 0.026078 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 8 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 3 14 M V30 10 1 3 15 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 4 17 M V30 14 1 5 6 M V30 15 1 5 8 M V30 16 1 6 7 M V30 17 1 6 18 M V30 18 1 8 9 M V30 19 1 9 19 M V30 20 1 9 20 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H -2.682 1.253 -0.000[\XYZ]
[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 0 0 0 0 3 0 0 0 0 0 0 0.6978 1.4152 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6163 1.8651 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6460 0.9327 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2562 -0.4756 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 3.3507 -0.8495 -0.0000 N 0 0 0 0 0 1 0 0 0 0 0 0 -3.4125 -1.0487 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 -2.1323 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -2.1319 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 2.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 1.2529 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 13 1 0 6 7 1 0 6 14 1 0 7 15 1 0 8 9 1 0 M END [\V2000]
[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 M V30 5 C 0.697828 1.415220 0.000013 0 VAL=3 M V30 6 C -0.616305 1.865111 0.000004 0 VAL=3 M V30 7 C -1.645962 0.932742 -0.000012 0 VAL=3 M V30 8 C 2.256165 -0.475626 0.000000 0 VAL=2 M V30 9 N 3.350695 -0.849483 -0.000001 0 VAL=1 M V30 10 H -3.412528 -1.048713 -0.000269 0 M V30 11 H -2.310903 -2.132264 -0.879157 0 M V30 12 H -2.311251 -2.131853 0.879526 0 M V30 13 H 1.538992 2.097050 0.000020 0 M V30 14 H -0.832866 2.927887 0.000004 0 M V30 15 H -2.681867 1.252949 -0.000026 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 8 M V30 10 1 5 6 M V30 11 1 5 13 M V30 12 1 6 7 M V30 13 1 6 14 M V30 14 1 7 15 M V30 15 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 0 0 0 0 3 0 0 0 0 0 0 -1.1292 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 2.0196 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0849 1.2025 -0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.9236 -0.8329 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 -2.7873 -1.6068 0.0000 N 0 0 0 0 0 1 0 0 0 0 0 0 2.9674 -0.5524 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -0.5546 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -2.1083 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 3.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 6 13 1 0 8 9 1 0 M END [\V2000]
[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 5 O -1.129225 1.441674 0.000018 0 M V30 6 C 0.074379 2.019555 0.000017 0 VAL=3 M V30 7 N 1.084933 1.202510 -0.000030 0 VAL=2 M V30 8 C -1.923635 -0.832855 0.000020 0 VAL=2 M V30 9 N -2.787259 -1.606825 0.000042 0 VAL=1 M V30 10 H 2.967442 -0.552442 -0.890169 0 M V30 11 H 2.967185 -0.554639 0.891814 0 M V30 12 H 2.976601 -2.108255 -0.001065 0 M V30 13 H 0.099246 3.098251 0.000046 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 7 M V30 8 1 4 5 M V30 9 1 4 8 M V30 10 1 5 6 M V30 11 1 6 7 M V30 12 1 6 13 M V30 13 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]
[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[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -1.4592 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -0.1723 -0.1527 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6140 0.2114 -0.1718 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1971 0.0953 0.0192 C 0 0 0 0 0 2 0 0 0 0 0 0 3.2901 0.2565 -0.3183 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.3902 2.1526 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 0.7867 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 0.0571 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -1.9183 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 -2.2932 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 6 1 0 2 11 1 0 3 4 1 0 3 8 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 6 7 1 0 8 9 1 0 M END [\V2000]
[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 -1.459179 0.029912 0 M V30 6 C -1.480892 -0.172259 -0.152729 0 VAL=3 M V30 7 O -2.614013 0.211414 -0.171787 0 VAL=1 M V30 8 C 2.197081 0.095289 0.019228 0 VAL=2 M V30 9 N 3.290101 0.256451 -0.318255 0 VAL=1 M V30 10 H -1.390196 2.152613 0.226679 0 M V30 11 H 0.010482 0.786736 -1.358503 0 M V30 12 H 0.727863 0.057066 1.505248 0 M V30 13 H 0.707706 -1.918342 -0.856180 0 M V30 14 H 0.563704 -2.293165 0.880446 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 2 3 M V30 4 1 2 6 M V30 5 1 2 11 M V30 6 1 3 4 M V30 7 1 3 8 M V30 8 1 3 12 M V30 9 1 4 5 M V30 10 1 4 13 M V30 11 1 4 14 M V30 12 1 5 6 M V30 13 1 6 7 M V30 14 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -0.342 -1.824 0.720 H -1.574 -0.315 2.110 H -0.766 1.108 1.386 H -2.515 -0.099 -1.704 H -1.380 1.237 -1.269[\XYZ]
[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 0 0 0 0 2 0 0 0 0 0 0 -0.2409 -0.7779 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 0.1293 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3271 0.2600 0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 0.2405 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 -0.6892 -0.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 -1.3392 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 -1.1178 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -2.3984 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 -0.4935 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 3.1208 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -1.8236 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 -0.3151 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 1.1076 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 -0.0988 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 1.2367 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 5 1 0 2 13 1 0 3 4 1 0 4 14 1 0 5 6 1 0 5 9 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 8 1 0 8 9 1 0 8 18 1 0 8 19 1 0 M END [\V2000]
[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 C -0.240873 -0.777892 0.399450 0 M V30 6 C -1.220688 0.129349 1.176913 0 M V30 7 O -2.327114 0.259960 0.296283 0 M V30 8 C -1.760497 0.240467 -0.987338 0 M V30 9 O -0.692207 -0.689223 -0.950868 0 M V30 10 H 1.861224 -1.339196 -1.337865 0 M V30 11 H 3.188416 -1.117777 -0.179401 0 M V30 12 H 1.986345 -2.398379 0.081031 0 M V30 13 H 1.509346 -0.493524 1.586927 0 M V30 14 H 1.914463 3.120796 -0.516077 0 M V30 15 H -0.341615 -1.823552 0.719884 0 M V30 16 H -1.573722 -0.315144 2.109685 0 M V30 17 H -0.765690 1.107586 1.386494 0 M V30 18 H -2.514721 -0.098808 -1.703881 0 M V30 19 H -1.380057 1.236692 -1.268845 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 5 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 4 14 M V30 10 1 5 6 M V30 11 1 5 9 M V30 12 1 5 15 M V30 13 1 6 7 M V30 14 1 6 16 M V30 15 1 6 17 M V30 16 1 7 8 M V30 17 1 8 9 M V30 18 1 8 18 M V30 19 1 8 19 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 1.415 H 3.081 -1.100 0.256 H -2.814 -1.458 0.254[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 1.1797 -0.7584 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -1.1225 -0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -0.2408 0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -0.4042 0.1187 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2719 0.4893 -0.1331 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4341 0.8883 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 1.2791 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 1.2960 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 -1.5868 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -1.2854 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 -1.1000 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -1.4576 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 5 1 0 2 11 1 0 3 4 1 0 3 7 1 0 3 12 1 0 4 5 1 0 4 7 1 0 4 13 1 0 5 6 1 0 5 14 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 16 1 0 M END [\V2000]
[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 -0.758396 0.456012 0 M V30 6 O 2.306743 -1.122472 -0.316468 0 M V30 7 N -1.149893 -0.240760 0.374220 0 M V30 8 C -2.501898 -0.404210 0.118684 0 VAL=3 M V30 9 O -3.271918 0.489268 -0.133141 0 VAL=1 M V30 10 H 2.434054 0.888305 -0.752620 0 M V30 11 H 0.792566 1.279084 1.460719 0 M V30 12 H -0.690551 1.295997 -1.140887 0 M V30 13 H -0.298389 -1.586767 -1.177535 0 M V30 14 H 1.151623 -1.285421 1.415389 0 M V30 15 H 3.081152 -1.099980 0.255810 0 M V30 16 H -2.813857 -1.457620 0.253603 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 2 3 M V30 4 1 2 5 M V30 5 1 2 11 M V30 6 1 3 4 M V30 7 1 3 7 M V30 8 1 3 12 M V30 9 1 4 5 M V30 10 1 4 7 M V30 11 1 4 13 M V30 12 1 5 6 M V30 13 1 5 14 M V30 14 1 6 15 M V30 15 1 7 8 M V30 16 1 8 9 M V30 17 1 8 16 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 1.685 -1.438 0.516 H 1.190 0.128 1.184 H -0.711 -2.070 0.312 H -2.013 -0.689 1.983 H -2.613 1.737 1.187 H -0.914 1.773 0.670 H -3.369 1.105 -0.986 H -1.714 1.091 -1.643 H -2.944 -1.461 -0.687[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -0.8637 -1.0192 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 -0.2770 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 1.2030 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 0.7900 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 -0.6875 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -0.6694 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 0.8233 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 0.8940 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 1.2788 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -0.2750 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -1.4375 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 0.1283 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 -2.0697 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 -0.6887 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 1.7371 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 1.7731 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 1.1051 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 1.0913 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 -1.4614 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 5 6 1 0 5 9 1 0 5 17 1 0 6 7 1 0 6 9 1 0 6 18 1 0 7 8 1 0 7 19 1 0 7 20 1 0 8 9 1 0 8 21 1 0 8 22 1 0 9 23 1 0 M END [\V2000]
[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 -1.019167 0.053251 0 M V30 6 C -1.747957 -0.277010 1.015924 0 M V30 7 C -1.845832 1.203016 0.622596 0 M V30 8 C -2.339944 0.790046 -0.799377 0 M V30 9 C -2.241431 -0.687512 -0.398150 0 M V30 10 H 4.178083 -0.669437 0.534063 0 M V30 11 H 4.612448 0.823292 -0.305697 0 M V30 12 H 3.693464 0.893973 1.201897 0 M V30 13 H 2.191530 1.278839 -0.804417 0 M V30 14 H 2.672568 -0.274954 -1.467722 0 M V30 15 H 1.685160 -1.437526 0.516423 0 M V30 16 H 1.190455 0.128272 1.183744 0 M V30 17 H -0.711252 -2.069742 0.311642 0 M V30 18 H -2.012864 -0.688708 1.983399 0 M V30 19 H -2.612651 1.737137 1.187336 0 M V30 20 H -0.913518 1.773076 0.670472 0 M V30 21 H -3.368538 1.105140 -0.986044 0 M V30 22 H -1.714005 1.091276 -1.642567 0 M V30 23 H -2.943504 -1.461362 -0.687088 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 13 M V30 7 1 2 14 M V30 8 1 3 4 M V30 9 1 3 15 M V30 10 1 3 16 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 9 M V30 14 1 5 17 M V30 15 1 6 7 M V30 16 1 6 9 M V30 17 1 6 18 M V30 18 1 7 8 M V30 19 1 7 19 M V30 20 1 7 20 M V30 21 1 8 9 M V30 22 1 8 21 M V30 23 1 8 22 M V30 24 1 9 23 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H 1.312 -2.153 0.379 H 1.203 -1.454 -1.250 H 3.370 -0.781 0.830 H 3.590 -0.766 -0.929 H 2.087 1.227 -1.120 H 2.551 1.580 0.557 H -3.069 0.329 -1.305 H -2.338 -1.226 -1.682 H -3.566 -1.131 -0.391[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 2.8780 -0.5721 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 0.8066 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -0.3707 0.1521 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7290 -0.6130 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -0.8593 1.2592 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7516 2.3364 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 2.0424 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 2.6726 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 0.5232 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 0.0406 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -2.1534 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -1.4537 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 -0.7806 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -0.7662 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 1.2267 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 1.5801 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 0.3285 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -1.2256 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 -1.1313 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 7 1 0 2 13 1 0 3 4 1 0 3 6 1 0 3 14 1 0 4 5 1 0 4 15 1 0 4 16 1 0 5 6 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 8 1 0 7 9 1 0 8 21 1 0 8 22 1 0 8 23 1 0 M END [\V2000]
[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 -0.572063 -0.123955 0 M V30 6 C 2.163356 0.806583 -0.110705 0 M V30 7 C -1.624583 -0.370704 0.152148 0 VAL=3 M V30 8 C -2.729013 -0.612991 -0.860684 0 M V30 9 O -1.655624 -0.859315 1.259184 0 VAL=1 M V30 10 H -1.751570 2.336399 -0.289687 0 M V30 11 H -0.903588 2.042371 1.237768 0 M V30 12 H -0.020153 2.672630 -0.165693 0 M V30 13 H -0.413633 0.523175 -1.383668 0 M V30 14 H 0.759525 0.040587 1.389453 0 M V30 15 H 1.312229 -2.153375 0.379203 0 M V30 16 H 1.202942 -1.453747 -1.250177 0 M V30 17 H 3.369683 -0.780553 0.830427 0 M V30 18 H 3.590174 -0.766238 -0.929254 0 M V30 19 H 2.086844 1.226699 -1.120086 0 M V30 20 H 2.551454 1.580066 0.556725 0 M V30 21 H -3.069260 0.328506 -1.305279 0 M V30 22 H -2.338271 -1.225579 -1.682412 0 M V30 23 H -3.565771 -1.131325 -0.390722 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 3 6 M V30 10 1 3 14 M V30 11 1 4 5 M V30 12 1 4 15 M V30 13 1 4 16 M V30 14 1 5 6 M V30 15 1 5 17 M V30 16 1 5 18 M V30 17 1 6 19 M V30 18 1 6 20 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 8 21 M V30 22 1 8 22 M V30 23 1 8 23 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H 0.521 0.845 2.012 H -0.965 -1.166 2.175 H 0.355 -2.020 1.341[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 0.3242 0.2496 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 0.2624 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5641 0.3838 -0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3241 0.2500 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 -1.1600 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 2.4039 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 -1.3282 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -2.0202 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 -1.1667 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 0.8446 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 0.8455 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -1.1658 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 -2.0196 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 5 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 15 1 0 9 16 1 0 9 17 1 0 M END [\V2000]
[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 0.324188 0.249566 -1.120743 0 M V30 6 C 1.371137 0.262418 -0.000042 0 VAL=3 M V30 7 O 2.564073 0.383796 -0.000026 0 VAL=1 M V30 8 C 0.324126 0.250035 1.120615 0 M V30 9 C -0.319801 -1.159981 1.292171 0 M V30 10 H -1.262669 2.403945 0.000106 0 M V30 11 H -2.179685 -1.328238 0.000212 0 M V30 12 H 0.355012 -2.020207 -1.340152 0 M V30 13 H -0.964404 -1.166706 -2.174265 0 M V30 14 H 0.521572 0.844625 -2.012855 0 M V30 15 H 0.521468 0.845479 2.012483 0 M V30 16 H -0.964514 -1.165786 2.174687 0 M V30 17 H 0.354944 -2.019644 1.341005 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 2 3 M V30 4 1 2 5 M V30 5 1 2 8 M V30 6 1 3 4 M V30 7 1 3 9 M V30 8 1 3 11 M V30 9 1 4 5 M V30 10 1 4 12 M V30 11 1 4 13 M V30 12 1 5 6 M V30 13 1 5 14 M V30 14 1 6 7 M V30 15 1 6 8 M V30 16 1 8 9 M V30 17 1 8 15 M V30 18 1 9 16 M V30 19 1 9 17 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H -2.856 -1.671 -0.103 H 1.633 -1.968 -0.049[\XYZ]
[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 0 0 0 0 3 0 0 0 0 0 0 -1.6306 1.7722 -0.0242 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1523 -0.5474 0.0131 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4869 -0.7531 0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -1.5513 -0.0210 N 0 0 0 0 0 2 0 0 0 0 0 0 0.9980 -1.1875 -0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 -0.5248 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 1.2329 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 0.2979 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 2.6971 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 0.0688 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -1.6711 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 -1.9682 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 6 1 0 5 13 1 0 6 7 1 0 6 8 1 0 7 14 1 0 7 15 1 0 8 9 1 0 9 16 1 0 M END [\V2000]
[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 V30 5 N -1.630557 1.772221 -0.024230 0 VAL=2 M V30 6 C -1.152313 -0.547422 0.013056 0 VAL=3 M V30 7 N -2.486944 -0.753111 0.076429 0 M V30 8 N -0.325427 -1.551297 -0.020980 0 VAL=2 M V30 9 N 0.997991 -1.187491 -0.036461 0 M V30 10 H 3.468449 -0.524790 -0.493023 0 M V30 11 H 3.183325 1.232898 -0.430187 0 M V30 12 H 3.289028 0.297902 1.067138 0 M V30 13 H -1.198242 2.697119 -0.042265 0 M V30 14 H -3.052591 0.068840 -0.075082 0 M V30 15 H -2.855668 -1.671100 -0.102995 0 M V30 16 H 1.632748 -1.968220 -0.049405 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 9 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 6 M V30 10 1 5 13 M V30 11 1 6 7 M V30 12 1 6 8 M V30 13 1 7 14 M V30 14 1 7 15 M V30 15 1 8 9 M V30 16 1 9 16 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -2.195 1.927 0.000 H -2.647 -1.376 -0.881 H -2.647 -1.376 0.881 H -3.376 -0.032 0.000 H 0.631 -2.543 -0.877 H 0.627 -2.543 0.879 H -0.897 -2.635 -0.002[\XYZ]
[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 0 0 0 0 3 0 0 0 0 0 0 -1.2391 1.4112 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2220 0.0135 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5379 -0.7328 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -0.6592 -0.0001 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0884 -2.1692 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6753 -1.2590 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 0.1096 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -1.2596 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 2.0417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 3.2288 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 1.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -1.3758 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -1.3763 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3765 -0.0319 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -2.5428 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -2.5430 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -2.6354 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 14 1 0 5 6 1 0 5 15 1 0 6 7 1 0 6 8 1 0 7 16 1 0 7 17 1 0 7 18 1 0 8 9 1 0 9 19 1 0 9 20 1 0 9 21 1 0 M END [\V2000]
[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 V30 5 C -1.239054 1.411201 -0.000012 0 VAL=3 M V30 6 C -1.221998 0.013508 -0.000025 0 VAL=3 M V30 7 C -2.537914 -0.732846 0.000071 0 M V30 8 C 0.013839 -0.659203 -0.000075 0 VAL=3 M V30 9 C 0.088409 -2.169173 -0.000063 0 M V30 10 H 2.675305 -1.258963 -0.878673 0 M V30 11 H 3.368410 0.109575 0.000528 0 M V30 12 H 2.674851 -1.259607 0.878393 0 M V30 13 H 2.087305 2.041686 0.000032 0 M V30 14 H -0.089988 3.228812 -0.000016 0 M V30 15 H -2.194850 1.926702 0.000018 0 M V30 16 H -2.647472 -1.375806 -0.880764 0 M V30 17 H -2.647051 -1.376313 0.880582 0 M V30 18 H -3.376496 -0.031900 0.000458 0 M V30 19 H 0.631172 -2.542792 -0.876897 0 M V30 20 H 0.627430 -2.542969 0.879034 0 M V30 21 H -0.896632 -2.635415 -0.002200 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 8 M V30 7 1 3 4 M V30 8 1 3 13 M V30 9 1 4 5 M V30 10 1 4 14 M V30 11 1 5 6 M V30 12 1 5 15 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 16 M V30 16 1 7 17 M V30 17 1 7 18 M V30 18 1 8 9 M V30 19 1 9 19 M V30 20 1 9 20 M V30 21 1 9 21 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 0.885 H 0.786 2.585 -0.002[\XYZ]
[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 0 0 0 0 2 0 0 0 0 0 0 1.1468 -0.1646 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4271 0.2634 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 0.6172 -0.0001 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1887 2.0925 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 0.4497 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 -1.0895 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 0.4463 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 -0.5265 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 2.4370 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 2.4375 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 2.5849 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 6 12 1 0 7 8 1 0 8 13 1 0 8 14 1 0 8 15 1 0 M END [\V2000]
[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 V30 5 C 1.146813 -0.164641 0.000043 0 VAL=3 M V30 6 O 2.427105 0.263366 0.000064 0 M V30 7 C 0.011032 0.617250 -0.000051 0 VAL=3 M V30 8 C -0.188666 2.092500 -0.000022 0 M V30 9 H -2.728229 0.449724 -0.889558 0 M V30 10 H -2.885245 -1.089541 -0.001905 0 M V30 11 H -2.728629 0.446268 0.891763 0 M V30 12 H 2.982001 -0.526506 -0.000140 0 M V30 13 H -0.739574 2.437004 -0.883307 0 M V30 14 H -0.736172 2.437496 0.885199 0 M V30 15 H 0.786066 2.584869 -0.002010 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 9 M V30 3 1 1 10 M V30 4 1 1 11 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 6 12 M V30 12 1 7 8 M V30 13 1 8 13 M V30 14 1 8 14 M V30 15 1 8 15 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H 1.717 1.215 1.409 H -0.402 -2.137 0.847 H 2.097 -1.687 0.105 H 1.127 -1.863 -1.385 H 2.132 0.661 -1.200[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 0.9523 0.8174 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 -0.2705 1.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -1.2259 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -1.2931 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 0.2170 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 0.0945 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 -1.1607 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 1.0092 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 2.6716 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 2.0207 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 1.2147 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -2.1366 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 -1.6868 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.8629 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 0.6615 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 3 9 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 9 1 0 5 15 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 17 1 0 8 18 1 0 9 19 1 0 M END [\V2000]
[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 0.952335 0.817388 0.739192 0 M V30 6 O 0.278942 -0.270461 1.409397 0 M V30 7 C -0.033802 -1.225901 0.373907 0 M V30 8 C 1.247588 -1.293089 -0.458814 0 M V30 9 C 1.294469 0.216963 -0.665638 0 M V30 10 H -2.000334 0.094534 0.971345 0 M V30 11 H -1.300535 -1.160657 -1.407721 0 M V30 12 H -0.382372 1.009177 -2.075908 0 M V30 13 H 0.419443 2.671618 -0.295307 0 M V30 14 H -0.971935 2.020702 0.609583 0 M V30 15 H 1.716860 1.214670 1.409497 0 M V30 16 H -0.401658 -2.136646 0.846985 0 M V30 17 H 2.097215 -1.686752 0.105298 0 M V30 18 H 1.126957 -1.862876 -1.384553 0 M V30 19 H 2.132037 0.661498 -1.199631 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 2 3 M V30 4 1 2 7 M V30 5 1 2 11 M V30 6 1 3 4 M V30 7 1 3 9 M V30 8 1 3 12 M V30 9 1 4 5 M V30 10 1 4 13 M V30 11 1 4 14 M V30 12 1 5 6 M V30 13 1 5 9 M V30 14 1 5 15 M V30 15 1 6 7 M V30 16 1 7 8 M V30 17 1 7 16 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 8 18 M V30 21 1 9 19 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 0 0 0 0 0 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 -1.5932 -0.2101 -0.1082 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6819 -0.4949 -0.5230 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.6691 -1.2475 0.4303 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6691 -1.2475 0.4303 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 1.0437 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5425 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -2.1395 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -2.1395 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 10 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 12 1 0 9 13 1 0 M END [\V2000]
[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 O -1.174894 1.086148 -0.146476 0 M V30 6 C -1.593214 -0.210114 -0.108226 0 VAL=3 M V30 7 O -2.681931 -0.494902 -0.522992 0 VAL=1 M V30 8 C -0.669147 -1.247483 0.430285 0 VAL=3 M V30 9 C 0.669135 -1.247481 0.430261 0 VAL=3 M V30 10 H 0.000020 1.043746 1.555233 0 M V30 11 H 0.000014 2.542454 0.561347 0 M V30 12 H -1.200675 -2.139493 0.745255 0 M V30 13 H 1.200676 -2.139485 0.745227 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 9 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 10 M V30 7 1 4 11 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 8 M V30 11 1 8 9 M V30 12 1 8 12 M V30 13 1 9 13 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 0.975 0.795 -1.325 H 0.470 -1.470 -1.931 H 0.543 -2.040 -0.246 H -2.001 -1.032 -1.425 H -2.283 0.676 1.492 H -0.707 0.073 2.070 H -2.081 1.994 -0.452[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -0.8285 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -1.1814 0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 0.1205 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 0.5847 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 1.8369 -0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 0.0604 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 -1.0783 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 0.5949 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -0.2696 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 1.3906 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 0.7954 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 -1.4700 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -2.0395 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -1.0319 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 0.6761 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 0.0726 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 1.9937 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 8 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 8 1 0 5 18 1 0 6 7 1 0 7 8 1 0 7 19 1 0 7 20 1 0 8 9 1 0 9 21 1 0 M END [\V2000]
[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 -0.828505 -0.654925 0 M V30 6 O -1.700582 -1.181377 0.672198 0 M V30 7 C -1.376674 0.120465 1.203301 0 M V30 8 C -0.795266 0.584733 -0.147722 0 M V30 9 O -1.149104 1.836943 -0.641115 0 M V30 10 H 3.882030 0.060388 0.944782 0 M V30 11 H 3.162894 -1.078316 -0.200141 0 M V30 12 H 3.458850 0.594893 -0.687784 0 M V30 13 H 1.474892 -0.269645 1.499393 0 M V30 14 H 1.753164 1.390580 0.990714 0 M V30 15 H 0.974979 0.795408 -1.325454 0 M V30 16 H 0.469565 -1.469954 -1.931349 0 M V30 17 H 0.542946 -2.039505 -0.245991 0 M V30 18 H -2.000872 -1.031861 -1.424715 0 M V30 19 H -2.282846 0.676093 1.492218 0 M V30 20 H -0.706711 0.072637 2.069516 0 M V30 21 H -2.081067 1.993679 -0.452080 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 13 M V30 7 1 2 14 M V30 8 1 3 4 M V30 9 1 3 8 M V30 10 1 3 15 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 4 17 M V30 14 1 5 6 M V30 15 1 5 8 M V30 16 1 5 18 M V30 17 1 6 7 M V30 18 1 7 8 M V30 19 1 7 19 M V30 20 1 7 20 M V30 21 1 8 9 M V30 22 1 9 21 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 H -0.125 -1.912 1.532 H -2.394 -0.800 0.588 H -0.287 -1.563 -1.494[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -1.5364 -0.8965 0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 -0.4121 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 -1.1720 -1.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 0.2232 0.0566 C 0 0 0 0 0 2 0 0 0 0 0 0 2.7643 0.7437 0.2940 N 0 0 0 0 0 1 0 0 0 0 0 0 -2.3120 1.8972 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 2.4229 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 1.2212 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 1.0044 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 0.5507 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 -1.9120 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 -0.8000 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -1.5628 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 5 1 0 2 6 1 0 3 4 1 0 3 13 1 0 3 14 1 0 4 5 1 0 4 6 1 0 4 15 1 0 5 16 1 0 6 7 1 0 6 8 1 0 7 17 1 0 8 9 1 0 M END [\V2000]
[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 -1.536441 -0.896476 0.038330 0 M V30 6 C 0.476885 -0.412144 -0.228191 0 M V30 7 O 0.595620 -1.172002 -1.383088 0 M V30 8 C 1.760812 0.223248 0.056589 0 VAL=2 M V30 9 N 2.764345 0.743680 0.293951 0 VAL=1 M V30 10 H -2.311982 1.897229 -0.665702 0 M V30 11 H -0.632969 2.422891 -0.887304 0 M V30 12 H -1.336911 1.221247 -1.987953 0 M V30 13 H 0.241516 1.004405 1.893086 0 M V30 14 H -1.498662 0.550727 2.084625 0 M V30 15 H -0.124851 -1.912030 1.531921 0 M V30 16 H -2.393742 -0.800045 0.588075 0 M V30 17 H -0.287346 -1.562781 -1.494413 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 5 M V30 7 1 2 6 M V30 8 1 3 4 M V30 9 1 3 13 M V30 10 1 3 14 M V30 11 1 4 5 M V30 12 1 4 6 M V30 13 1 4 15 M V30 14 1 5 16 M V30 15 1 6 7 M V30 16 1 6 8 M V30 17 1 7 17 M V30 18 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 -0.038 H 3.215 -0.224 0.156 H 2.377 -1.619 0.568 H 0.742 -2.546 -0.191[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 1.3319 1.2374 0.0060 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2225 -0.0603 -0.0003 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3993 -0.7952 -0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 -0.8107 -0.0258 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1679 -2.0988 -0.0821 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.6894 -1.2451 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 0.1464 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 -1.2568 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8812 2.0878 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 2.9400 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 -0.2239 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 -1.6188 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -2.5457 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 6 8 1 0 7 15 1 0 7 16 1 0 8 9 1 0 9 17 1 0 M END [\V2000]
[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 5 N 1.331897 1.237420 0.005996 0 VAL=2 M V30 6 C 1.222526 -0.060256 -0.000303 0 VAL=3 M V30 7 N 2.399341 -0.795153 -0.019182 0 M V30 8 C -0.053584 -0.810723 -0.025792 0 VAL=3 M V30 9 N -0.167863 -2.098797 -0.082148 0 VAL=2 M V30 10 H -2.689424 -1.245089 0.932487 0 M V30 11 H -3.381681 0.146406 0.062043 0 M V30 12 H -2.716253 -1.256766 -0.814834 0 M V30 13 H -1.881213 2.087772 -0.002541 0 M V30 14 H 0.311015 2.939986 -0.037859 0 M V30 15 H 3.215270 -0.223870 0.156477 0 M V30 16 H 2.376758 -1.618807 0.567770 0 M V30 17 H 0.742072 -2.545667 -0.191115 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 8 M V30 7 1 3 4 M V30 8 1 3 13 M V30 9 1 4 5 M V30 10 1 4 14 M V30 11 1 5 6 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 15 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 9 17 M V30 END BOND M V30 END CTAB M END [\V3000]
[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 3.189 -1.492 -1.152 H 4.156 -0.127 -0.574 H 0.785 -1.627 -0.648 H 0.829 -1.176 1.047 H -1.427 -1.639 0.781 H -3.591 -1.218 0.767[\XYZ]
[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 0 0 0 0 0 0 0 0 0 0 0 -0.5396 -0.0354 -0.1728 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6525 1.0285 -0.7241 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6366 -0.7601 0.3302 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 -0.4247 0.2786 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4649 0.5607 -0.2091 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0436 1.8381 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 1.8427 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 0.7546 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 0.6176 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -1.2807 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -1.4916 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 -0.1268 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 -1.6274 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 -1.1761 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 -1.6390 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5914 -1.2180 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 4 1 0 2 13 1 0 3 14 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 19 1 0 8 9 1 0 8 20 1 0 M END [\V2000]
[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 -0.035393 -0.172798 0 VAL=3 M V30 6 O -0.652539 1.028542 -0.724097 0 VAL=1 M V30 7 N -1.636642 -0.760146 0.330246 0 M V30 8 C -2.987439 -0.424744 0.278612 0 VAL=3 M V30 9 O -3.464932 0.560720 -0.209079 0 VAL=1 M V30 10 H 3.043639 1.838091 0.612745 0 M V30 11 H 1.296767 1.842746 0.884015 0 M V30 12 H 2.343407 0.754555 1.821036 0 M V30 13 H 1.845559 0.617617 -1.200988 0 M V30 14 H 3.481986 -1.280734 0.581361 0 M V30 15 H 3.189351 -1.491554 -1.152074 0 M V30 16 H 4.156080 -0.126837 -0.574446 0 M V30 17 H 0.785242 -1.627352 -0.647719 0 M V30 18 H 0.828708 -1.176063 1.047317 0 M V30 19 H -1.427209 -1.638985 0.781474 0 M V30 20 H -3.591424 -1.218031 0.766793 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 13 M V30 8 1 3 14 M V30 9 1 3 15 M V30 10 1 3 16 M V30 11 1 4 5 M V30 12 1 4 17 M V30 13 1 4 18 M V30 14 1 5 6 M V30 15 1 5 7 M V30 16 1 7 8 M V30 17 1 7 19 M V30 18 1 8 9 M V30 19 1 8 20 M V30 END BOND M V30 END CTAB M END [\V3000]
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