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Showing structure for CHEM028886: (-)-4(10)-Thujene
11051711 -OEChem-09042106313D 26 27 0 1 0 0 0 0 0999 V2000 0.4641 0.3357 -0.2398 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7261 0.7550 0.5848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1224 1.7118 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 -0.7898 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 0.2141 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 -0.1282 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -1.2867 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8614 -1.0211 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 0.1507 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 0.0586 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 0.9448 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 1.9384 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 2.5627 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 -1.6208 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 -0.4115 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 1.0938 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 -2.1454 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -1.5885 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -1.9586 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 -1.0385 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -1.0050 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 -0.7519 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 0.1573 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 1.0161 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4747 0.9195 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 -0.6448 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11051711 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.19 10 -0.3 11 0.1 12 0.1 13 0.1 2 -0.06 25 0.15 26 0.15 3 -0.2 4 0.09 5 0.09 6 -0.18 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 3 5 8 9 hydrophobe 6 1 2 3 4 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 00A8A2BF00000001 > <PUBCHEM_MMFF94_ENERGY> 22.7812 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18343591737135555313 10857977 72 17917987304219746971 12423570 1 8104501703033189256 12897270 3 13406786718511790635 12932764 1 18334849537072931141 13024252 1 16877942719924569340 14993402 34 18342177790825484397 15310529 11 17531241751339514005 16945 1 18130781244214953579 18185500 45 18336817710199881714 20645464 45 16844991477774857170 20653091 64 18049714423703125595 21040471 1 17846509148778394775 23235685 24 17989492909129390597 23552423 10 18120650494305619909 2748010 2 17912376329143323189 29004967 10 16950279619906889888 369184 2 18040425577609600656 5084963 1 15626226818370081401 68250623 7 17752486455996160824 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 3.71 1.32 1.1 0.18 0.18 -0.08 -0.31 -0.51 0.08 0.12 -0.34 -0.27 -0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 422.496 > <PUBCHEM_SHAPE_VOLUME> 120.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028886: (-)-4(10)-Thujene
