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Showing structure for FDB000317 (Homoveratric acid)
7139 -OEChem-09232115503D 26 26 0 0 0 0 0 0 0999 V2000 -1.9614 1.8254 -0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 -0.7664 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 -0.8063 -0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 0.8034 -1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -0.0517 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 1.0130 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 0.2001 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 0.7773 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 -1.3523 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -0.5232 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -1.5879 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 0.1239 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 2.4686 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 -2.1238 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 2.0288 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 -0.5328 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 1.1859 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -2.1900 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -2.6229 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 2.8989 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 1.7628 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 3.2759 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 -2.5346 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 -2.7416 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4555 -2.1320 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 -0.8552 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7139 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 16 14 26 24 20 29 7 8 30 13 27 22 18 10 28 6 21 3 4 15 23 19 17 25 12 11 9 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 10 0.08 11 -0.15 12 0.66 13 0.28 14 0.28 15 0.15 18 0.15 19 0.15 2 -0.36 26 0.5 3 -0.65 4 -0.57 5 -0.14 6 -0.15 7 0.2 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 12 anion 6 5 6 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00001BE300000005 > <PUBCHEM_MMFF94_ENERGY> 51.6767 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.509 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18265041449716409034 10353120 184 18337100289035947967 11206711 2 18336816563612347493 11543360 7 15503205838520668539 12032990 46 18266176330373461147 13380535 21 18269276751167964091 14993402 34 17458338680210280038 15279307 12 18263923229025955651 15775835 57 18188776028878705032 16945 1 18338227271221834355 19422 9 18334577936510818602 20510252 161 18343014531895723681 20871999 31 18412552019929683852 21501502 16 18264763268546935250 21524375 3 18119249467563390057 22802520 49 17988924418784267016 228727 97 18114174285003121435 23402539 116 18337944679611759510 23552423 10 18115579327640675594 23557571 272 18201723989882798328 23559900 14 18201152136920965554 23598291 2 17751065921786558530 2748010 2 18267296535021482059 6049 1 17846207890982190424 77492 1 17821723919031552536 81228 2 18336259158324613969 > <PUBCHEM_SHAPE_MULTIPOLES> 264.64 6.06 2.19 0.88 3.68 0.54 -0.02 -0.88 -1.23 -2.75 0.1 0.39 0.09 -0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 545.642 > <PUBCHEM_SHAPE_VOLUME> 152.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000317 (Homoveratric acid)
