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Showing structure for CDB005918 (Methylbenzopyrene)
38520 -OEChem-12282222043D 35 39 0 0 0 0 0 0 0999 V2000 0.0710 -0.3631 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -0.2409 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 0.7873 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 1.0354 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 0.6265 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 -0.6806 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 2.0436 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 1.1469 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -1.7935 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 2.1672 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 -2.7853 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 -2.6585 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 0.0079 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 1.7025 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 -0.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 2.4743 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 1.4980 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 0.2090 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 2.9699 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3249 -2.7944 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 3.1738 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -3.7851 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 -3.5607 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 -2.1321 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 0.0830 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 2.7352 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5512 -1.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 3.0462 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 3.0475 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 2.3670 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1719 2.3498 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0795 0.0435 0.0004 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 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 11 2 0 0 0 0 4 13 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 11 1 0 0 0 0 8 18 2 0 0 0 0 9 12 2 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38520 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 10 -0.14 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 0.14 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 34 0.15 35 0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 6 1 2 3 5 9 12 rings 6 1 2 4 6 13 14 rings 6 1 3 4 7 8 11 rings 6 2 5 6 10 15 16 rings 6 7 8 17 18 20 21 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> 0000967800000001 > <PUBCHEM_MMFF94_ENERGY> 79.4709 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.526 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17546165203842518883 10493431 412 18267020733749472872 10616163 171 18338800125612654015 10863032 1 18411982468147155282 10948715 1 18410855490330271310 10967382 1 18410855430126752710 1100329 8 18409725154181459938 11370993 70 18410570720976364721 11471102 20 18410853248256934239 11578080 2 13697883560132249420 12011746 2 18410295787287626174 12236239 1 17846498124066909157 12592029 89 18408606946049029947 12838862 33 18338778075276962544 13132413 78 18413108346816720373 13140716 1 18409162216959732394 13583140 156 16661462104730607588 138480 1 18050285860580950282 14178342 30 17907279302732906024 14787075 74 18272086153774627017 14790565 3 18337679727448602588 15196674 1 18410855477313305735 15442244 35 18195809557405924787 15536298 74 18342458127419479550 1601671 61 18410575050361408304 16945 1 17978228584475603598 19591789 44 18410855455854365030 200 152 18131346410888483797 20645477 70 18343021056014297687 20739085 24 18191045450611227785 20905425 154 18124597474956613830 21267235 1 18411145709760351726 21421861 104 17825666647105735162 21452121 103 18342166783325412832 221490 88 18337117786870219299 22182313 1 18195270994461913614 23227448 37 18341611559538518351 2334 1 18338799021811041322 23366157 5 18041846099509795050 23402539 116 18343575248719325910 23558518 356 17684644720599598658 23559900 14 18269272366154483054 238 59 17612829813615008981 2748010 2 18410580616987339510 335352 9 18410573942697806686 33824 294 18409166597530786602 34934 24 18340763827319576566 350125 39 18409448055929203068 3680242 22 18263361395780005354 474 4 18335421278787347723 495365 180 17346026879332548096 5104073 3 18409167718469707457 6138700 20 18338520716963800614 633830 44 18343301448558867237 7364860 26 18340769230415139982 8272917 22 18341336587173539327 9709674 26 18411143511027493415 > <PUBCHEM_SHAPE_MULTIPOLES> 432.17 8.58 2.96 0.62 3.71 0.52 0 -2.9 0 -1.45 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1014.258 > <PUBCHEM_SHAPE_VOLUME> 198.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005918 (Methylbenzopyrene)
