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Showing structure for CHEM055916: Amisulpride-met 12 -339
139597561 -OEChem-09162605573D 34 34 0 0 0 0 0 0 0999 V2000 1.6778 -1.8143 0.3368 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 2.2028 0.3554 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -1.0166 1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -3.0372 0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 1.5660 -0.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 3.5629 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4334 -1.9465 1.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 1.7914 1.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 2.4574 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4541 -0.7551 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7573 1.0310 -0.7756 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -0.7959 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 0.4933 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -2.2267 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -1.2971 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 -0.5092 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 1.2812 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 0.7800 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -3.1168 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 -1.0511 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 2.4005 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -2.7350 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -1.3034 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 -2.3071 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 2.2829 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 1.3002 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3519 -2.6230 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 -4.0521 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -3.3656 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 2.9283 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 3.1398 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 1.8052 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 4.3195 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 -2.3064 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 33 1 0 0 0 0 7 20 1 0 0 0 0 7 34 1 0 0 0 0 10 20 2 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 139597561 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 8 4 17 12 11 14 5 13 2 15 7 10 3 6 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.2 10 -0.57 11 -0.76 12 -0.01 13 0.2 14 0.11 15 -0.15 16 0.09 17 -0.15 18 0.08 2 1.62 20 0.63 21 0.28 24 0.15 25 0.15 26 0.42 3 -0.65 33 0.5 34 0.5 4 -0.65 5 -0.36 6 -0.68 7 -0.65 8 -0.65 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 acceptor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 10 20 anion 4 2 6 8 9 anion 6 12 13 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 085216F900000001 > <PUBCHEM_MMFF94_ENERGY> 62.1456 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.043 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18051139090067321769 11680986 33 18410572851533552549 12553582 1 17977379430580899959 12788726 201 17474114198310238134 13140716 1 18334858260510218593 13533116 47 18343301462314161147 14022347 108 17834960767472021826 14178342 30 18260547848741170373 14223421 5 18410015463694466379 14790565 3 17473841528022214044 14863182 85 17902527208930262719 15042514 8 17613718541238338818 15475509 8 17123688864406401053 15536298 74 18410011026903559471 16945 1 18192430990276076493 17804303 29 18192155901979038527 19591789 44 17617378828041930483 20028762 73 17118056551885685711 20510252 161 18123472940902683905 20600515 1 17833811799675296592 20645477 70 18412254056647598063 20691752 17 17167866335261233333 21501502 16 18408601440233310829 21524375 3 18125439971535918538 22182313 1 18187079568615785983 2334 1 18334576854226513509 23366157 5 18113058216529496964 23557571 272 17551792522071071958 23558518 356 18186805790194128161 23559900 14 18409724058706102645 2748010 2 18260827094624164255 350125 39 18408890607580844621 352729 6 17757840300239520229 458136 41 18126018288692485906 4663303 62 18341895186346260278 59755656 215 18336548316881623126 7364860 26 18413672422083163286 74978 22 18266743485088731071 7832392 63 18123184611152153355 81228 2 17336187066017582106 84936 31 17917419935030132998 9709674 26 18409727361710143463 > <PUBCHEM_SHAPE_MULTIPOLES> 387.93 6.65 4 1.12 3.61 1.55 -0.13 -1.53 0.42 -3.27 -0.33 -0.46 -0.24 1.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 781.141 > <PUBCHEM_SHAPE_VOLUME> 228.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM055916: Amisulpride-met 12 -339
