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Showing structure for CHEM007926: Naphtho(2,3-a)pyrene
9137 -OEChem-10091909173D 38 43 0 0 0 0 0 0 0999 V2000 -1.3986 -0.2587 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 0.7163 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 0.1240 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 0.2925 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -1.6325 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -1.0908 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 -0.8577 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 -2.0269 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 2.0710 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 1.1782 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -2.5916 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 2.4507 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 -1.5404 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 0.7335 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 -2.2101 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -0.6478 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 1.8586 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 -0.4621 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4777 0.8878 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 1.6351 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 -1.0998 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8504 1.1740 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 -0.1930 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -3.0910 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 2.8771 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 2.2542 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 -3.6538 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 3.5116 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 -2.6122 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 -2.9840 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 2.9076 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9325 -1.2038 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5228 1.1836 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 2.7086 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2693 -2.1649 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6737 1.8823 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1312 -0.5545 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 13 1 0 0 0 0 7 18 2 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 25 1 0 0 0 0 10 13 2 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9137 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 16 -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 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 6 1 2 3 7 10 13 rings 6 1 2 4 5 6 9 rings 6 1 3 5 8 12 16 rings 6 15 17 21 22 23 24 rings 6 3 7 8 18 19 20 rings 6 4 6 11 14 15 17 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> 000023B100000001 > <PUBCHEM_MMFF94_ENERGY> 89.7922 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.626 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18336258038208873728 10319926 262 18340751686412668442 10411042 1 17834114526219831011 10616163 171 18411420630638145742 10675989 125 17110149427305501629 10906281 52 18269573709501698783 10967382 1 18338797810846515683 1100329 8 18338238270855002097 11578080 2 13828759439094435473 11756154 67 17617092504955621610 12011746 2 18411975858809743365 12107183 9 17759516673689223242 12236239 1 17894348886818039520 12390115 104 18129113229320755249 12403259 415 18059289967727848304 12403814 3 17603581920356378133 12788726 201 17702665432442318881 12838862 33 18337654357619733693 13140716 1 18122634013988912305 13402501 40 18413388734934589880 138480 1 17473825022415376963 14341114 176 18409735049537780548 14765038 42 18129116549784013217 14790565 3 18124883352628919329 15042514 8 18336832012979320515 15131766 46 16011023023176000454 15196674 1 18410573998268578534 1813 80 16950283996842471164 18608769 82 18410014373490484051 18681886 176 18340764927601552176 200 152 17917709097676238209 20775438 99 16402486675500496047 21033648 29 17774143709023301010 21236236 1 18413107286149650175 21267235 1 18409737287337294939 21279426 13 18339925896527871446 21421861 104 17896026664559109450 21857420 4 12704170918478893317 23227448 37 18412544322899766735 23402539 116 18341326768730633775 23559900 14 18342170111556263192 3004659 81 18335703819918313022 335352 9 18410855451538279613 34797466 226 17775293793791019996 34934 24 18409444782652518067 350125 39 18410293614419542740 3545911 37 18411139125965610772 3680242 22 18263925449629724978 4073 2 18113904909645817546 4214541 1 18410855460481758564 474 4 17604154813190861316 474229 33 18411418401496923287 484989 97 18118958334255491151 5104073 3 18410291419727827874 59755656 215 18340492175466088526 59755656 520 17022902358663821738 67856867 119 18189619509164387348 9709674 26 18341619183158248606 > <PUBCHEM_SHAPE_MULTIPOLES> 493.91 12.71 2.62 0.62 8.9 0.24 0 -2.44 0.01 -1.62 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1171.488 > <PUBCHEM_SHAPE_VOLUME> 222.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007926: Naphtho(2,3-a)pyrene
