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Showing structure for CHEM020314: 2-Aminofluorene
1539 -OEChem-09292105043D 25 27 0 0 0 0 0 0 0999 V2000 -4.4868 0.2637 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 1.8222 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 0.8357 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 -0.4908 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 0.8984 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -0.4521 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 1.1079 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 -1.5622 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 1.2425 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 -1.4753 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 0.0276 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -1.2941 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 0.2109 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -1.1344 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 2.4358 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 2.4365 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 2.1322 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 -2.5876 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 2.2798 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -2.5182 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -2.1282 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8373 0.4490 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1211 -1.9199 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 1.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1319 -0.5152 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 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 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1539 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.9 10 -0.15 11 0.1 12 -0.15 13 -0.15 14 -0.15 17 0.15 18 0.15 19 0.15 2 0.29 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 25 0.4 3 -0.14 5 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 5 2 3 4 5 6 rings 6 3 4 7 8 11 12 rings 6 5 6 9 10 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0000060300000001 > <PUBCHEM_MMFF94_ENERGY> 57.5545 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.536 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18410290302624854122 10608611 8 18410288125097962548 10967382 1 18410575071926077958 11132069 177 18411412934219865944 11471102 20 18410570686627162940 11769659 78 18411694404754065510 12032990 46 18410017623699116826 12251169 10 18412826884492588464 13221675 6 18409730664033312475 13296908 3 18408044034676577794 13380535 76 18411419518194130246 13571099 22 18412826880202908927 14115302 16 18041290923330907878 14144814 61 18411702075507458634 14325111 11 18410855460138893184 15196674 1 18410575114733170215 15219456 202 18410575123344197402 15442244 35 18267585698010576322 15536298 74 18343019999800294232 16945 1 18338797921951338372 17844478 74 17967255282278821797 18186145 218 17821442469481929542 18522853 276 18342173358282162720 193761 8 17690280829893294760 200 152 17988917890613253815 20201158 50 18411138030395619818 20510252 161 18201156538160202881 20528008 55 18413385445131851563 20645477 70 18412261705578228567 21267235 1 18410865343011803978 21501502 16 18338797934809814630 21501925 9 18410283697318600194 2334 1 18338517542375917506 23402539 116 18201992210352868501 23402655 69 18341605993540263157 23463225 33 18409448081239778630 23552423 10 18261675986035343238 23559900 14 18413386541034275320 2748010 2 18410855481845747446 3312278 4 18411142479939404210 335352 9 18122626041780537756 34934 24 18411692214441933906 5104073 3 18410574019537622731 528886 8 18411414033699923154 53812653 166 18271239525468425640 69090 78 18342171172465646823 7364860 26 18270118045225608504 8809292 202 18260834825185813666 9709674 26 18411705408444927934 > <PUBCHEM_SHAPE_MULTIPOLES> 283.13 6.43 1.75 0.61 1.42 0.01 0 0.35 0 -0.28 0 -0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 637.992 > <PUBCHEM_SHAPE_VOLUME> 151.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020314: 2-Aminofluorene
