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Showing structure for FDB012552 (Styrene)
7501 -OEChem-09042106023D 16 16 0 0 0 0 0 0 0999 V2000 0.5487 -0.2144 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.2879 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 1.0927 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -1.0543 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.3263 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 0.2528 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -0.4580 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 0.3428 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 -2.3133 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 1.9510 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 -1.8900 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 2.3438 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 0.4346 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -1.3927 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 0.0502 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 1.2784 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7501 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 0.03 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.15 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.18 8 -0.3 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 8 hydrophobe 6 1 2 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00001D4D00000001 > <PUBCHEM_MMFF94_ENERGY> 21.2564 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18340475781100906080 12897270 3 18411982472774412612 14325111 11 18410293571337682656 14390081 3 18413103970371620168 16714656 1 18411983563363789791 16945 1 18411976970610076465 18185500 45 18334853943677656834 20645464 45 17774705542026768650 21040471 1 18195804076832502193 23235685 24 18340201899753156841 23402655 69 18124013652343667565 23552423 10 18261675857376676578 2748010 2 18051122893871820231 29004967 10 16128656349216716762 369184 2 15574712504054599536 5084963 1 18270115699935594410 > <PUBCHEM_SHAPE_MULTIPOLES> 164.64 3.44 1.39 0.63 2 0.04 0 0.18 -0.26 -0.5 0.01 0.03 0 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 337.893 > <PUBCHEM_SHAPE_VOLUME> 90.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012552 (Styrene)