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Showing structure for CHEM004098: Benzal chloride
7411 -OEChem-10091907263D 15 15 0 0 0 0 0 0 0999 V2000 2.5033 -0.1844 -1.4634 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -0.1869 1.4632 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 0.2199 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 1.2919 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -1.0889 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 0.4732 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 1.0550 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -1.3259 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -0.2540 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 2.3173 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 -1.9390 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 1.5463 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 1.8896 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -2.3450 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 -0.4384 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7411 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.29 10 0.15 11 0.15 13 0.15 14 0.15 15 0.15 2 -0.29 3 -0.14 4 -0.15 5 -0.15 6 0.72 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 3 4 5 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 00001CF300000001 > <PUBCHEM_MMFF94_ENERGY> 18.4366 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18272081751206269513 12423570 1 8476042414481687317 12524768 44 18198907100520202413 12716758 59 18271530792674976918 12932741 1 17704073984236295380 12932764 1 17894633664287257156 15310529 11 16732704960588985101 16945 1 18410573981167713701 20645464 45 17917419930587167418 21040471 1 18266741285844085253 23552423 10 17897730005016160469 2748010 2 18122623027151332525 29004967 10 16774080686911809272 369184 2 18339062865588280073 5084963 1 18131081415041917908 > <PUBCHEM_SHAPE_MULTIPOLES> 188.96 3.89 1.29 1.13 0.8 0.03 0 0.13 0 -0.66 0 1.27 0.09 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 368.127 > <PUBCHEM_SHAPE_VOLUME> 111.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004098: Benzal chloride