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Showing structure for CHEM007931: Benzo (b) perylene
67455 -OEChem-10091916363D 38 43 0 0 0 0 0 0 0999 V2000 0.4361 0.6666 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -0.7289 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 1.5730 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -1.2276 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 1.0807 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 1.1558 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 0.2463 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 -1.5864 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -0.8116 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 2.9550 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 2.5502 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -2.6109 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 1.9255 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 3.4382 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 -2.1834 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 0.0680 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 0.6271 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 -3.0814 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 1.4331 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -2.0697 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3084 -0.3075 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -1.6603 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -2.6657 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 3.7070 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 2.9899 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -3.3751 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 3.0080 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 4.5085 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 -2.5676 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6963 -0.3002 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 1.6731 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 -4.1499 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2974 2.1199 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 -3.1380 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 0.0287 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8154 -2.3948 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 22 2 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 21 2 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 34 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> 67455 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 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 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 6 1 2 3 4 5 6 rings 6 1 2 7 8 9 11 rings 6 1 3 7 12 13 16 rings 6 4 5 10 14 17 20 rings 6 4 6 10 15 18 21 rings 6 8 11 19 22 23 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> 0001077F00000001 > <PUBCHEM_MMFF94_ENERGY> 99.7324 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.615 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18124853705054991378 10411042 1 18410575136208545858 10616163 171 18339927142026344911 10622 236 16982074400181951935 10675989 125 16749013707617285917 10693767 8 17912900839556469775 10906281 52 18198923438618117925 10967382 1 18338798897156691491 1100329 8 18411141324946869881 11578080 2 17201623670301495027 12011746 2 18339358574144709941 12236239 1 17821450127909719682 12403259 226 18266455584925614389 12553582 1 18337096887374422322 12633257 1 18341624710986431969 12788726 201 18189898613329024760 12838862 33 18265314154074391393 13140716 1 18412828018406451681 13402501 40 18339079294181052533 138480 1 15096206813273743744 14223421 5 18122342647312212985 14790565 3 17979361862926154281 14866123 147 17765721226030759048 15042514 8 18266457616503154746 15099037 51 18409728431040630821 15196674 1 18410856568519861510 15352361 1 18410855473276924726 15442244 35 18339080492339764921 15927050 60 17548701133486323028 1601671 61 18413109459429287278 16087824 20 18265897943705492365 16945 1 18266740375601233797 17349148 13 18060137635152455973 17492 89 18194119852863720731 17804303 29 18411140250925224061 19141452 34 18412265017145277793 19591789 44 18050286968534241483 20028762 73 18201997746925052647 20510252 161 18054506902999831784 20775438 99 16833983365327571759 20905425 154 18053391182170521597 21267235 1 18410301328080579595 21279426 13 18266458689711969356 221490 88 18264212589319944066 2334 1 18410575076569107445 23366157 5 17970345034549440212 23402539 116 18271236140802029375 23557571 272 18129668483161650404 23559900 14 18341043120500763568 3004659 81 18187366494127625390 3178227 256 18336562512798673561 335352 9 18410856551640842013 34934 24 18409444761114326138 350125 39 18410015459758299169 3680242 22 18262518061713635202 3882209 13 17190622073436153454 4214541 1 18410573976577581159 4409770 3 17899402104567709164 484989 97 18336259150768848983 5104073 3 18412261744411951594 59755656 215 18267871584378240398 7364860 26 18123751117280752816 9709674 26 18264771150049183243 9981440 41 17399795398280164080 > <PUBCHEM_SHAPE_MULTIPOLES> 493.91 9.4 3.68 0.62 3.83 0.88 0 -3.33 0 -0.93 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1168.638 > <PUBCHEM_SHAPE_VOLUME> 221.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007931: Benzo (b) perylene
