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Showing structure for CHEM003181: Dibenzo(a,i)pyrene
9106 -OEChem-10201908443D 38 43 0 0 0 0 0 0 0999 V2000 0.7154 0.4407 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 0.4407 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 -0.7715 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -0.7715 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 1.6727 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 1.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8897 -0.7421 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 -0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 0.5090 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 0.5089 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 -1.9603 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -1.9603 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 1.6906 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 1.6907 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 2.8750 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 2.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 -1.8965 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -1.8965 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 0.5769 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 0.5770 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -1.8166 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1101 -1.8165 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 -0.5782 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7314 -0.5781 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -2.9342 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -2.9342 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 2.6495 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 2.6495 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 3.8309 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 3.8309 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 -2.8949 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 -2.8948 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 1.5404 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 1.5404 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7050 -2.7252 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 -2.7251 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 -0.5088 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8148 -0.5088 0.0007 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 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 13 1 0 0 0 0 9 19 2 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9106 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 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 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 6 1 2 3 4 11 12 rings 6 1 2 5 6 15 16 rings 6 1 3 5 7 9 13 rings 6 2 4 6 8 10 14 rings 6 7 9 17 19 21 23 rings 6 8 10 18 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 0000239200000001 > <PUBCHEM_MMFF94_ENERGY> 93.5221 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.622 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18339630236276430880 10411042 1 18410575084663364739 10906281 52 18266480787308254730 10967382 1 18410574028101150085 1100329 8 18337953518491054075 11607047 403 15832789019087204795 12011746 2 18409448085271001975 12107183 9 17616530662242958538 12166972 35 17821733831858159788 12236239 1 18410857659151430339 12403259 226 18410568487599256096 12788726 201 18059310819562559248 12838862 33 18338496604199638753 13140716 1 18341051826388968593 13402501 40 18410855460128324206 13544653 18 18334301971755583209 13583140 156 14692288374630739707 138480 1 14879751447807588196 13862211 1 18410571786128513895 14341114 176 18410298016507677187 14787075 74 18260269654950370090 14790565 3 18410863156710095396 15042514 8 18194964045986288320 15196674 1 18410575084663202341 15352361 1 18410575088968641185 15927050 60 17693940004907363004 16087824 20 18265896853200569605 17492 89 18050566541384629387 1813 80 17530962488661650156 18681886 176 18342450491031197450 19141452 34 18131630114441875791 19591789 44 18410572889934953062 200 152 18202281407564511713 20028762 73 18202279242796487527 21236236 1 18341050718556301417 21267235 1 18410581686028014246 21279426 13 18336825286717208677 21682296 61 18200602384474130286 21792934 111 18340192021106999368 221357 26 18408599279927895775 221490 88 18191310575042581331 22182313 1 18265027258722580124 23402539 116 18342452647141716255 23522609 53 18122377698156226596 23559900 14 18410847798386859169 3004659 81 18187083953961926694 3178227 256 18335715961596024939 335352 9 18410573973168701181 34934 24 18339919437350634542 350125 39 18410857659162402088 3680242 22 18335140834697903083 4073 2 18041284373421619555 4214541 1 18410855434669737285 465052 167 18342462568468768710 5104073 3 18413388717780958920 59755656 215 18337108973386273071 6138700 20 18409449155066479362 8863177 126 17824558589253241203 9709674 26 18191307280918891731 > <PUBCHEM_SHAPE_MULTIPOLES> 493.91 11.59 2.86 0.62 0 1.02 0 -5.21 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1170.646 > <PUBCHEM_SHAPE_VOLUME> 221.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003181: Dibenzo(a,i)pyrene
