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Showing structure for CHEM017833: Levosulpiride
688272 -OEChem-10091912553D 46 47 0 1 0 0 0 0 0999 V2000 5.0775 1.0993 0.2450 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 1.7545 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -2.1801 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 2.3974 0.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 0.2998 0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6994 0.5439 -0.1522 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.0592 -0.0213 -0.8692 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 1.2957 -1.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 0.1016 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4546 -1.4196 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 -1.6649 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4983 -0.2819 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 0.5169 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 1.9652 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3385 2.3742 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 0.6509 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 -0.0302 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 0.7547 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -1.4088 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 0.1341 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -2.0294 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7154 -1.2580 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 -3.5939 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 0.4697 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2917 -1.9123 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 -1.8426 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 -2.2317 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 -2.2405 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4013 0.0468 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5600 -0.3018 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 1.6073 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 0.1510 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2811 2.5532 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 2.2395 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -0.9173 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4270 3.4647 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0076 1.9601 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6984 2.0641 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 1.8384 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -3.1039 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 -1.7613 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3006 0.7925 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3503 2.2271 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -4.0477 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 -3.9269 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 -3.9447 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 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 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 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 688272 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 124 14 41 108 72 71 128 83 94 55 46 104 121 2 68 21 29 114 38 8 12 91 67 123 70 105 6 35 117 89 103 56 81 37 10 60 90 74 111 50 15 129 64 93 51 107 86 7 44 47 115 16 126 39 17 95 4 48 100 122 59 11 25 73 120 76 79 58 5 69 119 32 65 45 125 63 24 80 42 84 13 9 20 118 87 61 101 78 66 53 96 28 102 49 109 52 18 62 19 82 22 40 1 98 99 127 57 54 106 26 85 92 27 23 110 77 112 33 30 97 43 36 113 88 31 34 116 75 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 1.45 12 0.27 13 0.3 14 0.27 16 0.54 17 0.09 18 -0.15 19 0.08 2 -0.57 20 -0.01 21 -0.15 22 -0.15 23 0.28 3 -0.36 35 0.37 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.42 43 0.42 5 -0.65 6 -0.81 7 -0.73 8 -0.98 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 5 6 9 10 11 12 rings 6 17 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000A809000000003 > <PUBCHEM_MMFF94_ENERGY> 38.1387 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.689 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186243926851887961 10411042 1 17547571474998793454 10493431 412 18339921618645563758 10835480 77 18337947897059527453 10906281 52 17823155495723710725 11089746 13 17418081105805236689 12107183 9 17548702877037135369 12236239 1 17632296774279706635 12596602 18 17704080603282344755 12788726 201 17202485494561251281 13583140 156 18202278113847029945 14251764 18 18412547600983413969 14341114 176 18410018697899922217 14790565 3 18265900331353140596 15196674 1 18409730642912215651 15475509 35 16444180903738891802 15788980 27 12468355769388339545 1601671 61 18408886243609365300 17349148 13 12685094743770887124 17980427 23 17458634448932909527 1813 80 16660936495623661599 18222031 100 8070034385041673388 19784866 170 18410012122215256397 21033648 29 18271794770066135904 21150785 3 16128645371528696005 21421861 104 17825102602247019611 22079108 93 18270677683637405546 22224240 67 18340204189250586483 23559900 14 18196088833391651931 239999 70 18271248205734890254 2916195 48 18130499851043302752 300161 21 18408881807298376197 34934 24 18341889654755359151 4073 2 18113625594483729883 4214541 1 18408605830096004241 4325135 7 17749391498473281556 4340502 62 18412262857077466742 474229 33 18408884066008231074 5104073 3 18261676978621351131 5486654 2 18411986896543267726 633830 44 18272364248448812454 > <PUBCHEM_SHAPE_MULTIPOLES> 438.76 14.8 2.89 0.85 4.48 1.45 -0.1 -8.54 2.02 0.39 0.06 -0.29 -0.15 0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 898.95 > <PUBCHEM_SHAPE_VOLUME> 255.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017833: Levosulpiride
