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Showing structure for CHEM020422: 7-Methylbenzo(a)pyrene
44368 -OEChem-10091914523D 35 39 0 0 0 0 0 0 0999 V2000 0.4985 -0.1316 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 0.0106 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 1.0067 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -1.4302 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 0.8257 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3065 -0.4890 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 -1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -1.5898 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 2.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -2.5500 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 2.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -0.7010 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -2.4036 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 1.8885 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 1.4267 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -0.9724 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 0.3683 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 0.2992 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 1.6644 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -2.0739 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 -2.6065 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3023 3.1906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 -3.5562 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 3.4190 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -3.2970 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 2.9259 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 2.4106 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 -1.8395 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6615 0.2109 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7937 0.4114 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 2.5068 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 -2.6277 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 -2.6269 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3946 -2.0421 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 12 1 0 0 0 0 7 16 2 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44368 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 10 -0.15 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 0.14 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 6 1 2 3 7 10 12 rings 6 1 2 4 8 11 14 rings 6 1 3 4 5 6 9 rings 6 2 7 8 16 17 19 rings 6 5 6 13 15 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0000AD5000000001 > <PUBCHEM_MMFF94_ENERGY> 80.205 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.526 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18411692188630101019 10411042 1 17545883724380956359 10608611 8 18409446960332513589 10616163 171 18411983580934328487 10863032 1 18411981325680547305 10967382 1 18410856516953880196 11471102 20 18410570669473654516 11578080 2 16880181213840116006 11806522 49 18409448119752182951 12011746 2 18410294700914010404 12403259 226 18339356487160187249 12403260 363 18337666537360598863 12838862 33 18339059546048474128 13132413 78 18413107242804448957 13140716 1 18338791209175859482 138480 1 18122624946954669698 13862211 1 18410288108334798794 14223421 5 18410013226058774647 14790565 3 18337117881644609316 15196674 1 18410855464665767686 15442244 35 18267585693615297761 15536298 74 18342739593985623182 1601671 61 18410856538518504392 16945 1 18266741478959228102 17492 89 18411700980666338327 1813 80 17167867443405260580 19591789 44 18411136986655068518 200 152 18131346423683747437 20028762 73 18057883739285007047 20691752 17 17603867784241032179 20905425 154 18196655099212111740 21267235 1 18411146830773170262 21279426 13 18339082558430083302 21421861 104 17753046098998734226 221490 88 18409174328530182051 2334 1 18410855460165098048 23366157 5 18041564620401673362 23402539 116 18342450448413723342 23559900 14 18197494022326625646 2748010 2 18410858776291281310 335352 9 18266740186163529428 34934 24 18338229358507218775 350125 39 18410859901720620273 3545911 37 18410293593028933413 3680242 22 18190741934062359962 4214541 1 18410856547098032385 4280585 95 17695356867427148782 474 4 18040439914194623564 5104073 3 18410855455843757954 59755656 215 18408602539924222037 6138700 20 18338520725638072774 7364860 26 18340768156567470094 9709674 26 18410017645327375827 9981440 41 17327736704820454512 > <PUBCHEM_SHAPE_MULTIPOLES> 432.17 8.64 2.86 0.62 2 0.25 0 -0.17 0 -0.05 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1014.387 > <PUBCHEM_SHAPE_VOLUME> 198.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020422: 7-Methylbenzo(a)pyrene
