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Showing structure for FDB020517 (Humulene diepoxide A)
101215174 -OEChem-03252314003D 41 43 0 1 0 0 0 0 0999 V2000 -0.3679 -2.6266 -1.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 1.5450 0.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 -2.0358 -0.0875 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6600 -1.2522 -0.8456 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9123 0.3326 0.8614 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5896 1.4786 -0.0863 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8533 -1.8087 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -0.9048 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 -1.0236 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 0.3741 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 -2.6978 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 2.3655 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 1.5299 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 1.4867 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 2.2771 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 0.4104 1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8833 0.5497 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 -0.5468 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 0.1683 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -1.3790 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -2.7783 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 -1.4659 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 -0.6628 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -1.1331 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 -1.8113 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 -3.0589 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -2.0086 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 -3.5636 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 3.4070 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 2.2039 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 1.0479 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 1.0317 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 2.5692 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 1.6446 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 2.9760 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -0.3228 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 1.3942 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 0.1639 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 -0.2369 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 0.5019 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 1.5156 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101215174 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 23 20 19 13 6 22 11 24 10 16 25 5 9 1 8 21 14 3 12 7 17 18 4 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.3 10 0.14 11 0.09 12 0.23 13 0.09 14 -0.29 15 -0.29 18 0.1 19 0.1 2 -0.3 3 -0.04 34 0.15 35 0.15 4 -0.05 5 -0.05 6 -0.04 7 0.09 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 3 10 16 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 06086BC600000002 > <PUBCHEM_MMFF94_ENERGY> 43.28 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17764877887917159254 11067466 332 18190758456611493629 12011746 2 18193837029066085391 12696612 119 18266181621530089463 13140716 1 18410572881540269067 1420 336 17690836078907057446 14251711 518 18194104236177645791 14251717 144 18412819175675132317 14251745 187 17834103157139802424 14386348 128 18339655498055565044 144361 1 17978220565523735944 14817 1 17834129914606527078 15775835 57 18341613749734189280 15881359 60 18119780608893850613 16945 1 18125146148222491090 19930374 2 17611146435780631312 20645476 183 17897739874866928661 20905425 154 17905322931675087087 22721475 48 18048887294453437236 22802520 49 17909294681718819364 2334 1 18338795727302106599 23419403 2 16312405392573768190 2748010 2 18194107539176210724 2803657 2 17905020888173784062 2897 32 18337102385043201060 44154327 71 18335149716843342637 66348 1 17690835662300543428 81228 2 17763459921417556731 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 4.22 3.22 1.29 1.99 0.61 0.11 -0.8 0.58 -1.06 -0.36 -0.08 0.07 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 686.959 > <PUBCHEM_SHAPE_VOLUME> 198.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB020517 (Humulene diepoxide A)
