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Showing structure for CHEM016103: 1,5-Naphthalenediamine
16720 -OEChem-09292103223D 22 23 0 0 0 0 0 0 0999 V2000 -2.6036 -1.6614 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 1.6614 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.5938 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 0.5939 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.5043 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 0.5043 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -1.8364 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 1.8364 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 0.7385 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -0.7386 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 1.9066 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -1.9067 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 -2.7811 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 2.7811 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 0.8108 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -0.8109 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1581 2.8736 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -2.8738 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 -1.5526 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 -2.5934 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 2.5935 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 1.5528 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16720 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.9 20 0.4 21 0.4 22 0.4 5 0.1 6 0.1 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 1 donor 1 2 cation 1 2 donor 6 3 4 5 8 9 11 rings 6 3 4 6 7 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 0000415000000001 > <PUBCHEM_MMFF94_ENERGY> 60.7698 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.473 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18266458698349376233 11206711 2 18337397049790631590 12423570 1 10115350093342625953 12524768 44 18265337213800802231 12897270 3 18410573980861765228 16945 1 18194683665856856070 17990270 104 18268147552615728078 193761 8 18410573937906810887 19973954 147 18339080393376143050 21040471 1 17978229361569194118 21501502 16 18410856525280051217 2334 1 18410574028101124102 23552423 10 18334298638797651534 23559900 14 17910679757713349606 241688 4 18409168779231767849 25 1 16819105379027472061 2748010 2 18410575101842948247 5084963 1 18202282481074415618 528886 8 18339074895786407787 66348 1 18338798909767286838 7364860 26 18271242716882093494 > <PUBCHEM_SHAPE_MULTIPOLES> 236.99 3.61 2.36 0.6 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 522.261 > <PUBCHEM_SHAPE_VOLUME> 126.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016103: 1,5-Naphthalenediamine
Structure
