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Showing structure for CHEM019178: Amorolfine
54260 -OEChem-10091913573D 58 59 0 1 0 0 0 0 0999 V2000 -4.7248 -1.6818 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 0.6022 0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 1.2527 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 2.0232 -0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7172 -0.0830 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -0.3560 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 -0.7546 0.9067 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1259 -1.0225 -1.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1513 2.6930 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 -0.8988 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 3.0987 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 1.7539 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6706 -1.5298 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8821 -2.0700 -2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 0.0294 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -2.0231 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 1.0707 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 1.5921 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 -1.6237 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9929 -0.1069 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 0.2027 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 0.7241 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 -2.8923 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 0.5052 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 1.9587 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 1.3473 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 0.6388 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -0.8360 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 -1.1170 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 0.1315 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7238 -0.0053 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 -0.2758 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 3.1802 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 3.5100 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 2.6630 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 3.6478 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 3.8220 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0129 -2.3261 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9254 -0.8721 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5861 -2.0166 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 -2.5506 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -1.6257 -3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 -2.8649 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 -2.6748 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 -1.5718 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 1.2043 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 2.1264 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 -2.2998 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 -2.2254 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 -0.9042 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 0.3545 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -0.7635 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 0.6949 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 -0.3093 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 0.6079 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 -3.4369 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -3.6348 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -2.3019 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 13 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54260 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 115 68 103 64 38 94 108 88 37 18 53 122 89 104 97 35 111 110 107 123 101 100 95 40 62 105 119 86 7 52 67 59 63 26 113 1 114 72 82 75 71 50 121 96 46 22 65 109 91 8 27 31 116 47 48 102 30 20 61 106 74 14 112 54 32 57 25 118 83 10 98 19 87 15 117 16 120 60 24 69 34 2 90 49 51 58 9 79 84 43 99 73 6 17 3 44 124 56 70 4 80 93 23 42 85 33 55 92 77 41 45 28 81 36 39 29 13 76 11 12 78 66 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.56 10 0.14 12 -0.14 15 -0.14 17 -0.15 18 -0.15 2 -0.81 21 -0.15 22 -0.15 3 0.27 46 0.15 47 0.15 5 0.27 54 0.15 55 0.15 6 0.27 7 0.28 8 0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 11 hydrophobe 1 2 cation 1 23 hydrophobe 3 10 19 20 hydrophobe 6 1 2 5 6 7 8 rings 6 12 15 17 18 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0000D3F400000005 > <PUBCHEM_MMFF94_ENERGY> 59.5099 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 18201998884468270174 10319926 262 15841288029094382645 10498660 4 8430312441687158148 10928967 22 18413387626854672398 11135926 11 18046347706293693124 11552529 35 17917987239885239664 11796584 16 18121776137137001424 11809386 21 17968931977249828040 12403259 118 14189576373187455353 12422481 6 17917439679037023359 12553582 1 18336545027211279429 12596602 18 16343981442389196138 12633257 1 17275109461409075185 13103583 49 17132121246760184233 13583140 156 17631148828712389896 1420 369 18411703183682912882 14251764 30 18041285473613573331 14576447 43 17894353259480057424 14950920 106 16486966319262572211 15188451 53 16988272196992260207 15537594 2 18272943742473709550 17492 89 18263649468253749882 17857418 61 18273207612490321391 1813 80 18337400430267925701 193927 3 18333736809788567857 20403669 9 18334581226134222154 20554085 129 15482125865013791635 20645477 70 17968383454070578088 20693207 138 16950847032864250977 20775530 9 18269838623111520150 21033650 10 15068610592067117493 21401589 2 10303808813401154261 21713013 43 16732982076522134497 22393880 68 16153697747840117529 22950370 63 18187376471157501017 235170 7 16081082710213171407 312425 54 17060339621461787674 314194 84 18340770450175263552 329604 57 18040439888846832392 341906 21 9655279433230660164 351380 3 18411703205120904147 3737641 26 18129388098917411014 4259306 186 18187082862307172832 44062 13 18189051988906547669 46194498 28 16081939298427265677 463206 1 18341048618006408147 56633871 153 18131077013249618335 6431902 208 18334290951080842530 7064713 232 16988850501090001631 7970288 3 18263085568960043507 > <PUBCHEM_SHAPE_MULTIPOLES> 462.48 13.77 3.12 1.77 0.89 0.62 -0.01 -10.78 -2.49 0.27 1.11 1.71 -0.89 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 934.211 > <PUBCHEM_SHAPE_VOLUME> 272.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019178: Amorolfine
Structure
