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Showing structure for CHEM007930: Naphtho(2,3-k)fluoranthene
67462 -OEChem-10091916363D 38 43 0 0 0 0 0 0 0999 V2000 -0.9618 0.7099 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9618 -0.7098 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 0.0000 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 1.1386 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 -1.1384 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 0.7129 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 -0.7129 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 1.4236 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 -1.4235 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 -0.0001 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 2.3808 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9599 -2.3808 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 1.3954 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -1.3954 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 -0.7060 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1534 1.2680 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1533 -1.2681 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 2.4393 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 -2.4392 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 1.3926 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -1.3927 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3201 0.6955 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3201 -0.6956 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 2.5099 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -2.5099 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 3.2961 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 -3.2961 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 2.4857 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -2.4857 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2369 1.3546 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2368 -1.3548 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8571 3.4091 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8570 -3.4090 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1358 2.4805 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1357 -2.4806 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 1.2393 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -1.2393 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 12 20 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 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> 67462 > <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 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 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 5 1 2 3 4 5 rings 6 1 2 6 7 8 9 rings 6 15 16 21 22 23 24 rings 6 3 4 10 11 17 19 rings 6 3 5 10 12 18 20 rings 6 6 7 13 14 15 16 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> 0001078600000001 > <PUBCHEM_MMFF94_ENERGY> 100.9031 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.807 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18341315739697710274 10411042 1 18050568745082712327 10595046 47 18335984254990679150 10616163 171 18411700993587643831 10835480 77 18342167886784588552 11315181 36 18186802508242995509 11524674 6 16630529556965304303 11578080 2 13684920219636252705 12107183 9 17831574276106251578 12166972 35 18335424595114666620 12236239 1 18113617885238634770 12403259 226 18269832176418297889 12403259 415 18060412556178027912 12516196 113 18059853982827987976 12788726 201 17487616325489856129 13073987 5 18408882945432996370 13167823 11 18408882949469604530 13288520 33 18412263965157936631 13785724 45 17762616193059162770 14341114 176 18410298007885983608 14790565 3 18409452509530408876 15042514 8 18265899253781086043 15183329 4 18409448064176018970 15196674 1 18410856560056494982 15250474 111 18262222370464370050 15788980 27 18187368731214580504 17492 89 18191589868044309507 17844677 252 18411426137076233064 1813 80 17022624161089646476 18681886 176 18412542150474645800 18927931 339 18411425037833721895 200 152 18131069350463024219 20511986 3 18187351121701032226 21033648 29 17631716236461621738 21130935 74 18411695466576826506 21236236 1 18411981364788933631 21267235 1 18409737286936394283 21279426 13 18339925905355156830 21421861 104 17751351777777760386 21709351 56 18333446560241326676 23402539 116 18410007749548061639 23522609 53 18122939587347606513 23559900 14 18341323478770354465 23569914 2 17620981696025205744 23569943 247 16662033735235286050 3004659 81 18335141965197266022 32027 91 17699020491604874646 335352 9 18410854361524090605 34797466 226 17703799158428323220 34934 24 18336824199900831715 350125 39 18411420643538728921 3545911 37 18412263917364787065 4073 2 18114187471154302050 4214541 1 18410856551129223109 5104073 3 18411697682209570208 5283173 99 18410572851407101480 559249 180 18409163277442159826 59755656 215 18340771442703021470 59755656 520 16877946031428907315 6327066 14 18045212744718213845 67856867 119 18262240048639151756 7495541 125 17774719865769055072 9709674 26 18341899563034278367 9996256 80 18412544327200164290 > <PUBCHEM_SHAPE_MULTIPOLES> 493.91 14.49 2.49 0.62 12.02 0 0 0 0 -2.77 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1171.742 > <PUBCHEM_SHAPE_VOLUME> 225.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007930: Naphtho(2,3-k)fluoranthene
