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Showing structure for T3D1046: 2-(Nitromethylene)imidazolidine
3014763 -OEChem-10171907403D 16 16 0 0 0 0 0 0 0999 V2000 2.3538 0.3176 -1.1015 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3543 0.3202 1.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 -1.1094 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 0.9290 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -0.0523 0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7279 -0.2240 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 1.1965 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -0.4158 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 -0.9618 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -0.3815 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 -0.3807 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 1.7604 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 1.7572 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 -2.1192 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 1.6474 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -2.0001 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 9 16 1 0 0 0 0 M CHG 2 1 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 3014763 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.52 14 0.4 15 0.4 16 0.15 2 -0.52 3 -0.87 4 -0.87 5 0.84 6 0.37 7 0.37 8 0.2 9 0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 5 3 4 6 7 8 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> 2 > <PUBCHEM_CONFORMER_ID> 002E006B00000001 > <PUBCHEM_MMFF94_ENERGY> 42.0617 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.812 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18339074994887153843 12897270 3 18272090491459481087 12932741 1 17703792521959779340 12932764 1 17988925561129594671 14390081 3 18201433653834440753 15310529 11 14405186174787018275 16714656 1 18413111671210961191 20645464 45 17846490448248214458 21040471 1 18338517434875056615 23552423 10 18188493445647639579 29004967 10 16056881338130552282 369184 2 18409719656237789803 5084963 1 18262801752766635554 > <PUBCHEM_SHAPE_MULTIPOLES> 158.53 3.86 1.12 0.79 0.33 0.01 0 0.51 0 -0.46 0 0.5 0.09 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 318.344 > <PUBCHEM_SHAPE_VOLUME> 95.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1046: 2-(Nitromethylene)imidazolidine