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Showing structure for FDB008070 (2,3-Hexanedione)
19707 -OEChem-09042103453D 18 17 0 0 0 0 0 0 0999 V2000 -0.2685 -1.6573 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 -0.4973 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 0.4537 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -0.3596 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -0.4333 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 0.5397 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 0.2282 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 1.7259 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 1.0799 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 1.0942 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -0.9896 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -1.0358 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 1.1553 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.2053 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 -0.0631 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 2.0323 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 2.1261 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 2.1282 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19707 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 18 28 29 16 27 4 13 23 25 3 26 7 2 12 17 24 8 19 14 5 6 9 15 10 11 22 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.57 2 -0.57 3 0.06 5 0.51 7 0.51 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 1 6 hydrophobe > <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> 13 > <PUBCHEM_CONFORMER_ID> 00004CFB00000001 > <PUBCHEM_MMFF94_ENERGY> 2.8274 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.232 > <PUBCHEM_SHAPE_FINGERPRINT> 12932764 1 17417802946553412110 14325111 11 18410573951071346080 14390081 3 18413386523321857552 16714656 1 18410575110448713469 20653085 51 18269851825729789440 20871998 184 18128542750078615534 21040471 1 18410855425995335214 23552423 10 18191026707558310858 29004967 10 15626226818412350590 3248919 1 17167870755146506266 5084963 1 18201720656254667817 5460574 1 9223235143615344998 > <PUBCHEM_SHAPE_MULTIPOLES> 152.9 4.43 1.39 0.59 2.76 0.09 0 0.94 0.01 -0.65 0 0.04 0.03 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 281.439 > <PUBCHEM_SHAPE_VOLUME> 96.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008070 (2,3-Hexanedione)