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Showing structure for CHEM023499: gamma-Asarone
636750 -OEChem-09042102273D 31 31 0 0 0 0 0 0 0999 V2000 -1.7439 1.7862 -0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 -1.8873 -0.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 0.7854 0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -0.4701 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 0.8712 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 -0.9346 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 -1.3935 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -0.9757 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 0.3655 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 1.2889 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 -1.3635 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 3.1351 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -2.5469 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 2.1726 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2582 -0.8331 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9678 -0.1600 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 -1.7887 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -2.4411 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 2.3259 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -2.1700 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 3.7211 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 3.5596 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 3.2348 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -3.1229 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -1.8221 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 -3.2347 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 2.4728 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 2.7973 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 2.3258 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -1.1956 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7517 -0.0334 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 636750 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 39 34 16 31 3 35 30 37 17 27 28 25 24 33 21 26 32 23 19 36 38 18 6 7 29 13 12 1 15 10 22 11 5 20 14 9 8 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.36 10 -0.15 11 -0.29 12 0.28 13 0.28 14 0.28 15 -0.3 18 0.15 19 0.15 2 -0.36 20 0.15 3 -0.36 30 0.15 31 0.15 4 -0.14 5 0.08 6 0.28 7 -0.15 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 6 4 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0009B74E00000027 > <PUBCHEM_MMFF94_ENERGY> 64.5979 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.376 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18269851950088564994 10493431 412 17693378149717187872 10967382 1 18267582592459070980 10980938 120 18341615983317760247 11471102 22 18264784318640368083 11680986 33 18267011782863437828 12382932 28 18267024040832027955 13140716 1 18267863869994049104 14252887 29 18188218714054245315 14648413 74 18197211451963929820 14790565 3 18050018984235528237 15219456 202 18408036312710235207 161256 15 18342469139863384822 16945 1 18339915038760700788 193761 8 18340201882515382460 19784866 170 18265619955671818881 20344682 10 18265049326406387016 20511035 2 17913748562630782212 20645477 70 18339911667512677783 21501502 16 18339641131447910684 2334 1 18412258411343249364 23526113 38 18116405168922083319 23557571 272 16950828267846076143 2748010 2 18341041913646381164 34934 24 18340762762589914271 568465 68 17754471358221157315 58807428 26 18052521464378515320 589210 1 18339640032041927292 7364860 26 18343300366818153310 81228 2 18113910325267404401 > <PUBCHEM_SHAPE_MULTIPOLES> 291.09 5.6 3.1 0.85 2.48 1.3 -0.05 -1.49 -1.79 -1.25 -0.44 0.24 -0.25 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 593.583 > <PUBCHEM_SHAPE_VOLUME> 170.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023499: gamma-Asarone
