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Showing structure for CHEM025615: Hexa-trans-2-cis-4-dien-1-al
643949 -OEChem-10012102313D 15 14 0 0 0 0 0 0 0999 V2000 3.4263 -0.1208 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 0.3864 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 0.8492 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 -1.0659 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 -0.0134 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 0.4596 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 -0.4950 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 1.0990 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 1.9236 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 -1.5132 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 -1.6226 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -1.1807 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -1.0880 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 1.5184 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.5653 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 643949 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 2 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 13 0.15 14 0.15 15 0.06 2 -0.29 3 -0.15 4 0.14 5 -0.15 6 -0.14 7 0.5 8 0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0009D36D00000001 > <PUBCHEM_MMFF94_ENERGY> 6.5503 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18201145624616239257 11062470 55 17095241410514005445 12932764 1 17822006484555552752 14325111 11 18410575067704762306 21293036 1 15068624915534577235 29004967 10 17131837551116569672 5460574 1 9295283945813117440 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 5.23 0.97 0.6 1.76 0.08 0 1.21 0 -0.54 0 -0.05 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 253.391 > <PUBCHEM_SHAPE_VOLUME> 87.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025615: Hexa-trans-2-cis-4-dien-1-al