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Showing structure for FDB003268 (Isopropyl acetate)
7915 -OEChem-09042103323D 17 16 0 0 0 0 0 0 0999 V2000 -0.0154 -0.6934 0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 1.0160 0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 0.1276 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 1.1305 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 -0.7534 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 -0.0345 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -0.7928 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 0.6599 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 1.6989 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 1.8547 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 0.6236 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -0.1592 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 -1.4759 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 -1.3350 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.8673 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 -1.7867 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -0.2593 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7915 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 4 3 6 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 3 0.28 6 0.66 7 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 3 3 4 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 00001EEB00000002 > <PUBCHEM_MMFF94_ENERGY> 9.5231 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 14390081 3 11963395171264680647 16714656 1 18114191821359878623 20096714 4 18131066069187092456 21040471 1 17608073287558433589 23552423 10 17459190672809594466 24536 1 17917135131100028281 29004967 10 17703230620273972190 5084963 1 18334581230428929298 5460574 1 8935002551118278626 > <PUBCHEM_SHAPE_MULTIPOLES> 132.32 3.12 1.15 0.86 0 0.19 -0.05 -0.75 -0.24 -0.23 -0.1 0.15 0.15 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 239.437 > <PUBCHEM_SHAPE_VOLUME> 85.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003268 (Isopropyl acetate)