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Showing structure for T3D1058: (2Z)-1-Ethyl-2-(nitromethylidene)pyrrolidine
1712702 -OEChem-10171907403D 23 23 0 1 0 0 0 0 0999 V2000 2.3784 -0.0070 1.1769 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4758 -0.1170 -1.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -0.3923 -0.0254 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0205 0.3454 0.0397 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1683 -0.4585 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 0.9622 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 1.8413 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 0.9059 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -1.6070 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 1.3436 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 -2.8166 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 -1.1588 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 -0.6826 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 1.0358 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 1.2555 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 2.7378 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 2.1348 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -1.6884 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 -1.6844 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 2.3511 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 -2.8506 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 -2.8793 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -3.7283 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 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 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 1712702 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.52 10 0.05 2 -0.52 20 0.15 3 -0.84 4 0.84 5 0.37 7 0.14 8 -0.04 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 cation 5 3 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 2 > <PUBCHEM_CONFORMER_ID> 001A223E00000001 > <PUBCHEM_MMFF94_ENERGY> 38.9572 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.451 > <PUBCHEM_SHAPE_FINGERPRINT> 12524768 44 18125442165989984693 15310529 11 16732982028876684476 16945 1 18410011044004307229 18185500 45 17472699599006453623 193761 8 17690000463266339181 20645464 45 18059282228075519832 20645476 183 17749685050787460054 20871998 184 18056482982839703942 21040471 1 18410855438674437332 23552423 10 17683241734903641933 23559900 14 18271819978341902446 241688 4 15960331744631969515 2748010 2 18193840340649472079 369184 2 15841831153109701613 5084963 1 18131077017079984681 528862 383 18044934563200014939 66348 1 18266176325761625375 > <PUBCHEM_SHAPE_MULTIPOLES> 204.67 3.28 2.38 0.77 0.84 1.71 -0.05 -0.81 -0.16 -0.95 0.05 0.37 -0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 409.29 > <PUBCHEM_SHAPE_VOLUME> 123.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1058: (2Z)-1-Ethyl-2-(nitromethylidene)pyrrolidine