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Showing structure for FDB017351 (Acorone)
5316254 -OEChem-12282200443D 41 42 0 1 0 0 0 0 0999 V2000 -3.5161 0.6389 0.5165 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 0.7828 -1.4468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.2473 0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4364 -0.2074 -0.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1770 1.8008 0.1372 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4459 -0.3812 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 -0.1753 -1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 1.9701 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 0.7799 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -1.6485 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 0.0061 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 -0.2929 0.6832 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4299 0.1912 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 2.5816 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 -1.9068 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 -2.6126 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 -1.7738 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 0.0020 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 2.2462 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 -1.4728 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 -0.0909 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 0.2912 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -1.2423 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 2.9018 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 1.8947 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -1.8605 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 1.0749 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -0.5132 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 0.2667 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 3.6374 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 2.5510 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 2.1998 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -1.4378 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -2.9817 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 -1.5737 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 -2.3331 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -3.6225 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 -2.7289 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 -2.1194 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -2.3999 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 -1.9494 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 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> 5316254 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 5 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 12 0.06 13 0.45 2 -0.57 4 0.06 7 0.06 8 0.06 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 3 10 15 16 hydrophobe 5 3 4 5 8 9 rings 6 3 6 7 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 9 > <PUBCHEM_CONFORMER_ID> 00511E9E00000002 > <PUBCHEM_MMFF94_ENERGY> 50.3976 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.377 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17753011099200138268 12202030 40 17346611754819812878 12423570 1 13841418257686951817 12553582 1 18125158483543236351 13140716 1 18343023341517089497 13172582 1 18411138004878952265 13538477 17 18408323280570263652 13581323 91 18270392785524345906 14181834 199 17477732021135853525 14817 1 10629300143573813152 14993402 34 18409735053917312965 15001771 113 18192711369972810019 15375462 175 18271538497867365973 15375462 189 18188779456119922787 15852999 172 17692501469640217516 16752209 62 18191852453886565325 16945 1 18130514041383133489 19049666 15 17130717071542941674 19422 9 18259988179810252627 19868273 325 18408598188536710545 22112679 90 18335135410059190665 22344851 341 17977671131774781961 2334 1 18413672404967013399 23388829 49 17694484236934203285 23402539 116 18200015258223009661 23419403 2 16763317649540431437 23463225 33 18336828597820878607 23557571 272 18129943502681364752 23559900 14 17917159316630630036 23598291 2 18187088317284943086 23598294 1 18412270557389598979 2748010 2 18128526253541390665 34934 24 18260554449747195452 427121 178 16769614333763310457 45790113 50 17168722816407177638 465052 167 18115326552537101483 568465 68 16773790403126271994 6992083 37 18337116657008697945 7364860 26 17624694952843879793 77492 1 18113337509288320218 81228 2 18339345436003223347 90525 40 18191024495470428586 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 4.91 2.54 1.36 0.75 0.1 -0.09 1.7 -0.25 -1.33 0.61 0.75 -0.23 -0.89 > <PUBCHEM_SHAPE_SELFOVERLAP> 698.075 > <PUBCHEM_SHAPE_VOLUME> 195.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017351 (Acorone)
