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Showing structure for CHEM042767: phenobutiodil
11127 -OEChem-10101914433D 25 25 0 1 0 0 0 0 0999 V2000 -0.4748 3.1891 -0.1118 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -2.8590 -0.7430 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 -0.3676 0.5517 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 0.2761 -0.6295 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -1.5044 1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -1.4051 -0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 0.2339 0.4852 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4680 1.5580 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 1.8932 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 0.1343 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 -0.9592 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 1.2600 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -1.1343 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6476 1.1160 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 -1.2781 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -0.1529 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 0.0954 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 1.4547 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 2.3987 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8067 2.8435 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 1.9951 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 1.1302 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 1.9919 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -2.2669 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 -2.2882 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11127 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 17 5 13 11 14 15 19 7 8 20 10 16 18 9 12 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.08 10 0.08 11 0.66 12 0.08 13 0.08 14 -0.15 15 -0.15 16 0.08 2 -0.08 23 0.15 24 0.15 25 0.5 3 -0.08 4 -0.36 5 -0.65 6 -0.57 7 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 hydrophobe 3 5 6 11 anion 6 10 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00002B7700000001 > <PUBCHEM_MMFF94_ENERGY> 52.3576 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.733 > <PUBCHEM_SHAPE_FINGERPRINT> 10493431 412 18126004007995129897 10967382 1 18339924917201403173 11132069 177 18201708536294925243 12251169 10 18411693283788745882 12382932 28 18266453394122827130 12507560 14 18413668019931556257 12553582 1 18339071717526809661 13140716 1 18339074870127880657 14178342 30 17837190942014251496 14790565 3 18049736401310164653 15279307 12 18263924513342593654 15375462 189 18263080062516155025 15775835 57 18341898544762629435 16945 1 18195523692814362575 17804303 29 18339364037411811942 193761 8 17763747585848257845 20510252 161 18271806770267973105 20559304 39 18410855430427413664 20645477 70 18409164407424669191 20739085 24 18266200399486174129 21267235 1 18409739455910495114 21501502 16 18341325686456923166 23184049 59 18412263952209750699 2334 1 18339636840765013037 23463225 33 18409446973059120919 23558518 356 18117002082823403089 23559900 14 18268145353433872789 2748010 2 18411410709332094989 34934 24 18267019638237231493 350125 39 18340210695846432420 352729 6 18123181303996460069 44154327 71 18338803410951113445 465052 167 18260275140014315787 5104073 3 18410298012856113625 537710 114 18337958990638208725 7364860 26 18341896316170656828 7832392 63 18125721437653903180 > <PUBCHEM_SHAPE_MULTIPOLES> 347.47 7.11 3.33 0.97 5.7 0.6 -0.15 -0.33 -1.63 -1.36 0.62 -0.42 -0.24 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 652.561 > <PUBCHEM_SHAPE_VOLUME> 223.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042767: phenobutiodil
