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Showing structure for CDB000484 ((+)-Sativene)
11830550 -OEChem-12282220153D 39 41 0 1 0 0 0 0 0999 V2000 -0.3425 -0.8109 -0.4466 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9392 -0.4353 -1.2091 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4342 0.7850 -0.3720 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4206 -1.0469 0.8745 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4278 0.2799 -0.5074 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7950 -1.7041 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 0.2239 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 -2.1322 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 1.9725 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 1.6830 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 1.1953 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -0.1131 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 0.7351 2.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 0.8912 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 -1.5233 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 -1.7484 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 -0.2078 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 -1.3156 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.3400 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 -1.5351 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 -2.4903 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 -3.1203 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -2.1849 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 2.2081 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 2.8744 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 1.8104 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 2.4478 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 2.1185 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 0.4339 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 1.3743 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -0.1109 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2365 1.6566 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 0.2405 3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 1.0083 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6893 0.5591 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 1.8758 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 -1.6500 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 -1.7373 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -2.2888 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 13 2 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 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11830550 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 13 -0.3 3 0.14 32 0.15 33 0.15 4 0.14 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 12 14 15 hydrophobe 7 1 2 3 4 6 7 8 rings 8 1 2 3 4 5 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00B4851600000001 > <PUBCHEM_MMFF94_ENERGY> 55.9248 > <PUBCHEM_FEATURE_SELFOVERLAP> 17.044 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18342468040256752804 10948715 1 18191593162331633444 11680611 10 17243567599222938321 12326174 3 17385439921095705584 12382932 28 18410565202439365665 12423570 1 17329737326371636268 12725867 57 18337104540889910844 12932764 1 17561083635632340263 13024252 1 15008656774125245716 14178342 30 18339911710646492619 14817 1 9145752550684666234 15001771 113 17766575559534864670 15557651 10 17916861438894344584 16945 1 18342165717540552876 17990270 104 18334860545437945279 20511035 2 17982145852052389396 21501502 16 18269561533222143181 21524375 3 17391360980058628221 22344851 12 15823211701288130820 22344851 341 18268156344703654050 2334 1 18410292527829675279 23402539 116 18337390538936838852 23419403 2 17697007281597621554 2748010 2 18264761056860057677 298252 57 18046357602129989908 5084963 1 17985839356417702983 528886 8 18339368573007909980 7364860 26 18411985719511303526 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.3 2.08 1.34 4.25 0.28 0.59 -0.21 0.02 -0.46 -0.21 -0.93 -0.11 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 662.048 > <PUBCHEM_SHAPE_VOLUME> 170.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000484 ((+)-Sativene)
