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Showing structure for CHEM046170: (1Z)-1,2,3-trichloroprop-1-ene
5370144 -OEChem-10111915003D 9 8 0 0 0 0 0 0 0999 V2000 -2.4444 -0.4950 -0.6961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 1.7608 -0.1707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 -0.4773 -0.3117 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -0.1144 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 0.1206 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -0.7946 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 -0.9668 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 0.7525 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -1.8390 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5370144 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 5 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.29 2 -0.14 3 -0.14 4 0.43 6 -0.01 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051F12000000002 > <PUBCHEM_MMFF94_ENERGY> 4.9548 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 8934993763514814922 14128692 85 17988075720229819863 14390081 3 13767926831772377647 16714656 1 18270405992427565574 20653085 51 14418427520348306214 23552449 1 18195523688888965600 23552449 11 18268130101999782105 29004967 10 18408048406990072098 5460574 1 11891336456408924474 5943 1 13238177289123852425 > <PUBCHEM_SHAPE_MULTIPOLES> 129.09 3.32 1.36 0.84 0.02 0.81 -0.01 -1.21 -0.79 0.29 -0.11 -0.26 -0.05 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 209.064 > <PUBCHEM_SHAPE_VOLUME> 90 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM046170: (1Z)-1,2,3-trichloroprop-1-ene