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Showing structure for T3D4946: 1-Methyl-2-pyrrolidone
13387 -OEChem-10201915363D 16 16 0 0 0 0 0 0 0999 V2000 1.0953 -1.7042 0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 0.5758 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 0.3643 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 1.3470 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -0.9910 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -0.7974 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 1.2054 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7445 0.5790 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 0.3907 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 1.6553 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 2.2264 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -1.2275 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 -1.7915 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 0.4539 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 1.9166 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 1.7321 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 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 4 11 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 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13387 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.57 2 -0.66 4 0.3 5 0.06 6 0.57 7 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 5 2 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 0000344B00000001 > <PUBCHEM_MMFF94_ENERGY> 7.4873 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18049164667894629332 20096714 4 18412548699518926745 21040471 1 18338800151013030212 23552423 10 18261677077268298814 29004967 10 18115036302319692969 5943 1 13817201814674776733 > <PUBCHEM_SHAPE_MULTIPOLES> 133.21 2.08 1.71 0.61 0.39 0.42 0 -0.48 -0.07 0.18 0.02 -0.04 -0.03 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 260.874 > <PUBCHEM_SHAPE_VOLUME> 82.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4946: 1-Methyl-2-pyrrolidone