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Showing structure for BMDB0004670 (Alpha-dimorphecolic)
5312830 -OEChem-09032120513D 53 52 0 1 0 0 0 0 0999 V2000 -4.7519 -2.8259 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 1.0766 -1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 -0.2836 0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -3.6576 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 -3.1136 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -2.5938 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -1.9454 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 -3.1885 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 -1.4865 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 -2.1537 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8340 -0.3827 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 -1.0373 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 4.0537 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 3.1196 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 3.3189 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 3.8457 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 0.2573 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 0.1100 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 2.6396 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 1.3256 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 2.9217 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -4.4709 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 -4.0972 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -2.8013 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -3.9402 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 -2.1355 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 -1.8021 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 -1.0892 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -2.2434 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 -4.0075 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -3.6490 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 -2.3376 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.1280 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -1.7707 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 -0.7636 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 0.4661 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -1.3198 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 4.8374 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 4.5591 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 2.3375 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 2.6138 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 4.0483 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 2.6225 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 4.3617 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 4.6175 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 -2.1776 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 0.5162 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 3.3102 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 1.0274 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 2.1436 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 2.4375 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 3.4878 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 1.4175 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 46 1 0 0 0 0 2 18 1 0 0 0 0 2 53 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5312830 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 29 56 131 143 36 14 30 90 92 110 40 79 129 15 23 119 100 137 47 50 25 3 80 43 64 78 128 94 59 18 96 89 51 62 66 109 20 13 82 12 53 31 136 120 152 125 71 95 106 130 135 58 153 39 28 123 8 52 37 4 117 16 105 133 98 72 5 60 35 91 19 84 115 76 69 41 145 26 104 99 116 87 32 140 75 122 61 138 83 68 6 7 124 34 81 148 11 38 85 63 146 142 46 144 113 86 22 127 88 17 151 21 24 57 9 49 141 102 103 33 65 114 45 55 101 118 54 147 134 107 112 132 74 42 67 73 77 48 1 44 121 97 27 149 139 150 93 10 70 111 126 108 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 10 0.42 11 0.06 12 -0.29 15 0.14 17 -0.15 18 0.66 19 -0.29 2 -0.65 20 -0.15 3 -0.57 37 0.15 46 0.4 47 0.15 48 0.15 49 0.15 53 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 18 anion 5 13 14 15 16 19 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051113E00000002 > <PUBCHEM_MMFF94_ENERGY> 8.3715 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.578 > <PUBCHEM_SHAPE_FINGERPRINT> 11059048 146 17980489953291775670 12038231 1 18339073916787195385 12712778 12 18336814369274585840 12788726 201 18264223555020407838 13402501 40 18267020746459963642 14251757 5 18336272344201155884 14251764 75 18051418370574291361 14647877 51 18197774617003872024 14931854 50 18339351951416150205 14932702 115 18200589186250288896 15003188 8 15310389500562362707 15326923 133 17914333730877937176 20531524 4 18269531936655306752 20765182 40 18410000032304259570 238918 7 17697290161113638864 5047190 69 18341039792929627712 532947 4 17978216494744545959 9980921 221 18194991586113286782 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 10.63 6.93 1.07 13.86 1.96 -0.18 0.25 -3.22 -5.2 2.38 0.13 0.54 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.45 > <PUBCHEM_SHAPE_VOLUME> 257.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004670 (Alpha-dimorphecolic)
