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Showing structure for CHEM023742: (+)-trans-Sabinene hydrate
11228920 -OEChem-10012102053D 29 30 0 1 0 0 0 0 0999 V2000 -1.7704 1.6051 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -0.4385 -0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5224 -0.3002 0.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1120 -1.6543 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 0.1890 0.0404 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2735 -0.0572 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.0733 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 -0.1368 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 -0.4420 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -0.4520 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 1.6135 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 0.1603 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -2.0794 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -2.3955 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 -0.7364 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 0.9617 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 -0.2651 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 0.5549 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -1.1560 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8151 -0.0562 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 -1.5326 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2492 -0.1997 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 -0.0900 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -0.1285 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -1.5469 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 2.0471 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 1.9556 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 2.0270 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 1.7945 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 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 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11228920 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 12 0.1 13 0.1 14 0.1 2 -0.19 29 0.4 3 -0.19 4 -0.2 5 0.38 6 0.09 7 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 3 7 10 11 hydrophobe 6 2 3 4 5 6 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 00AB56F800000001 > <PUBCHEM_MMFF94_ENERGY> 29.5726 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 16950569878244760155 10857977 72 16805318928943141073 11062470 55 12324239477342494563 12423570 1 9795808142840750651 13024252 1 12396289370329909478 14993402 34 16805612498426801878 15310529 11 17917709140762996206 16945 1 18343294864379419598 20645464 45 18188760773402601240 20653085 51 17917999381789265032 21040471 1 17967813851244294834 21922407 69 18196623286315763343 23235685 24 17821730520016393790 23419403 2 16387576244874289615 23552423 10 17275095163431298702 369184 2 18341326781562722874 5084963 1 18131914862120044064 68250623 7 17772467047705488935 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 3.82 1.34 1.17 0.56 0.2 -0.4 0.3 0.26 0.18 0.34 -0.14 -0.04 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 452.932 > <PUBCHEM_SHAPE_VOLUME> 132.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023742: (+)-trans-Sabinene hydrate