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Showing structure for CHEM007914: Benzanthrone
6697 -OEChem-10091909173D 28 31 0 0 0 0 0 0 0999 V2000 0.9059 -2.8906 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 0.1171 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 1.1090 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 -1.2586 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 0.6944 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -0.6733 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 0.4957 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -1.6981 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 2.4599 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 -2.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 1.8501 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -0.4865 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 1.6101 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -1.1025 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 2.8256 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 -1.8393 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 1.1855 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 -0.1696 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 3.2691 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 -3.2901 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 2.1597 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5097 -0.2052 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 2.6833 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 -2.1590 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 3.8764 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 -2.5889 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 1.9200 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0974 -0.4988 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6697 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.57 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 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 4 0.09 6 0.09 8 0.4 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 6 2 3 4 5 6 8 rings 6 2 3 7 9 11 15 rings 6 2 4 7 10 12 16 rings 6 5 6 13 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00001A2900000001 > <PUBCHEM_MMFF94_ENERGY> 61.1047 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.463 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18197472131637331232 10411042 1 17906172102634570242 10493431 412 18198070188005342929 10608611 8 18412543197882221824 10616163 171 18410857646446097422 10967382 1 18050285873296481957 11132069 177 18412258462845849216 11680986 33 18122630452743852203 12403259 226 18341889727506208512 12553582 1 17979075208170697286 12730499 353 17323231516704199973 13027679 85 18339641269382840269 13140716 1 18410857684921234545 13380535 76 18267299841929775382 13583140 156 14261363435361281199 138480 1 16465018611600099621 14178342 30 18265602196414547400 14223421 5 18339645538089663590 14614273 12 18260541200083973021 14790565 3 17904503031452132293 15196674 1 18410575110453988198 15442244 35 18264766567593391498 15536298 74 18342740745385063566 16945 1 18266740190500713799 17492 89 18408602530987037258 17804303 29 18412548674208013460 193761 8 18194683670204804743 19591789 44 18411703192294264742 20510252 161 18343022224345758912 20905425 154 18341615871553678150 21029758 11 18268985561265263221 21267235 1 18337963371204027274 21501502 16 18337669694187961226 2334 1 18266459991092340806 23366157 5 17897735266910819234 23402539 116 18270673298296708462 23463225 33 18336264630186645726 23559900 14 18271524183706816918 238 59 16382794993028869453 2748010 2 18339358694335092255 2871803 45 18410287025781176023 335352 9 18122624955380717150 34934 24 18410849971756186423 350125 39 18266182738073808904 43471831 8 18335416850898092530 5104073 3 18411417302528790808 589210 1 18195246615910673095 7097593 13 17681536057683863938 7364860 26 18053100614742893750 8809292 202 18334579070050025011 9709674 26 18342178826007756158 > <PUBCHEM_SHAPE_MULTIPOLES> 364.56 6.01 3.1 0.61 2.94 0.22 0 0.02 0 -1.39 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 842.899 > <PUBCHEM_SHAPE_VOLUME> 186.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007914: Benzanthrone
