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Showing structure for FDB005580 (Isocapric acid)
111470 -OEChem-10201906373D 32 31 0 0 0 0 0 0 0999 V2000 -5.4429 0.8571 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 -1.2006 -0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 0.0672 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -0.9300 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -0.5990 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 -0.2579 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 0.4026 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 -0.2641 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 0.7664 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 0.4171 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 0.7298 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 0.0114 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 0.6263 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 0.7971 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 -1.6536 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 -1.5040 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 -1.1940 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 -1.2985 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3025 -1.0435 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 1.0954 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 1.0050 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 -0.8584 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9911 -0.9733 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 0.3276 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 1.1005 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 1.6580 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 -0.2834 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 1.2892 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 0.7648 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 1.4118 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 1.3100 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2995 0.3798 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 32 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 111470 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 16 18 23 24 6 4 22 5 9 25 10 13 15 17 7 21 19 14 11 3 20 8 2 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 11 0.06 12 0.66 2 -0.57 32 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 1 2 12 anion 3 6 9 10 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 0001B36E00000001 > <PUBCHEM_MMFF94_ENERGY> 6.1235 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.355 > <PUBCHEM_SHAPE_FINGERPRINT> 10912923 1 17894349981744653784 11287383 113 17489584597453463386 11401426 45 18333730208909000631 114248 4 17918273160094773978 14123238 8 18409729564516325510 14251718 22 18410577318067243366 17834072 33 18335142032888133829 17834076 25 18409168805012036374 20645477 70 18200316503224905950 20767249 13 16588022411443665578 22485316 2 18412260619093738767 23402539 116 17313098653437704199 23557571 272 18340778026518874612 300161 21 18410284788372233411 42788 4 18410293601312711511 522135 26 13614521857764528142 5374978 207 16805319994601686164 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 13.53 0.98 0.87 5.26 0.07 0.06 -1.53 0.28 0.2 -0.07 -1.26 -0.15 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 428.82 > <PUBCHEM_SHAPE_VOLUME> 150.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005580 (Isocapric acid)
