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Showing structure for CDB005804 (p-Tolunitrile)
7724 -OEChem-10091909443D 16 16 0 0 0 0 0 0 0999 V2000 3.5499 0.0003 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8308 -0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -1.2081 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.2078 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -1.2081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 1.2078 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 0.0005 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -0.0001 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -2.1557 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6656 2.1554 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7169 0.8766 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7181 -0.8841 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 0.0093 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7911 -2.1579 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 2.1577 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 3 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7724 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.56 10 0.15 11 0.15 15 0.15 16 0.15 2 -0.14 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 0.14 8 0.07 9 0.48 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 2 3 4 5 6 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> 1 > <PUBCHEM_CONFORMER_ID> 00001E2C00000001 > <PUBCHEM_MMFF94_ENERGY> 17.072 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411129264319727312 11062470 55 15195287529619947099 12032990 46 18410864269222468243 14325111 11 18410856521211995680 15310529 11 16515672330132828017 16714656 1 18410855460154535590 16945 1 18410575089074090759 193761 8 17690279305174610433 20871998 184 18129667537599458543 21040471 1 18338516343900537959 21293036 1 18409162225359477005 23235685 24 18410851053676358405 23402655 69 18195508317860669757 23552423 10 18044092586459055924 2748010 2 18122623031113957935 29004967 10 18261118460794434953 369184 2 18411696586802985346 5084963 1 18341892995633390385 > <PUBCHEM_SHAPE_MULTIPOLES> 180.23 4.4 1.27 0.61 1.33 0 0 0 0 -0.26 0 -0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 373.724 > <PUBCHEM_SHAPE_VOLUME> 102.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005804 (p-Tolunitrile)