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Showing structure for CHEM063037: Dichlorodibenzo(def,mno)chrysene-6,12-dione
6451231 -OEChem-09212605023D 34 39 0 0 0 0 0 0 0999 V2000 -4.2586 2.3679 0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9513 -0.2682 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 3.0764 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -3.2251 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -0.6852 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 0.5077 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 -0.5510 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 0.3737 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 -1.9699 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 1.7925 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 0.7132 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 -0.8904 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 -1.7082 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 1.5307 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 1.9378 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 -2.1152 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -3.1098 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 2.9323 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -2.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 2.7986 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4241 0.8352 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2692 -1.0124 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 -1.5702 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 1.3930 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 -0.3080 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 0.1308 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 -4.1076 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 3.9321 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 -3.8764 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 3.6987 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -1.9854 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -2.4618 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 2.2712 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1447 0.0403 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 2 0 0 0 0 13 19 1 0 0 0 0 13 23 2 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 24 26 2 0 0 0 0 24 33 1 0 0 0 0 26 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6451231 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 0.09 11 0.09 12 0.09 15 0.4 16 0.4 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 acceptor 6 5 6 7 10 11 15 rings 6 5 6 8 9 12 16 rings 6 5 7 9 13 17 19 rings 6 6 8 10 14 18 20 rings 6 7 11 13 21 23 25 rings 6 8 12 14 22 24 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0062701F00000001 > <PUBCHEM_MMFF94_ENERGY> 93.1717 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.808 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17978510836562826854 10616163 171 18338800129590999758 10693767 8 17698985603828193951 10906281 52 18338817687369586181 10967382 1 18410575114764792742 1100329 8 18339079409807533386 11112241 14 16412643860516142632 11513181 2 18059292050550039335 11578080 2 16952235531013065455 12011746 2 18410857667815263774 12236239 1 17775005700327494279 12553582 1 18410563002941180768 12788726 201 17917447431168533073 12838862 33 18339060683845470976 13140716 1 18194398020746463152 13402501 40 18410293622571270156 138480 1 17545883724364651399 14117953 113 17834949776518505086 14765038 42 18200897104955733441 14790565 3 18410581668996338313 15196674 1 18410855421473469125 15219462 58 15791721992911331537 1601671 61 18410573964024800328 16728300 4 17462254986442509282 16945 1 18410573998315953862 19591789 44 18338517572324501131 19930381 70 18265895752759896795 20028762 73 18201715180604558207 20739085 24 17904791906367181553 20905425 154 18269276768474420990 21197605 99 18123759905280316859 21267235 1 18410864264990713511 21279426 13 18267022764967953748 21421861 104 18042117657660013170 21857420 4 12848563196301350373 23227448 37 18341331196847625967 2334 1 17834395996589259682 23558518 356 17612026379736892962 23559900 14 18269834397095854848 23566358 2 18339641127105360606 238 59 17756943949429087101 2748010 2 18194401087321476774 335352 9 18410856589789015574 338550 245 18335144210479166813 34934 24 18339356473985057006 350125 39 18410295830754432369 3680242 22 18263079933783096610 5104073 3 18337390444062313529 59755656 215 18409449180529971063 9709674 26 18412268336997216430 > <PUBCHEM_SHAPE_MULTIPOLES> 527.07 9.29 3.92 0.61 3.05 0.32 0 -1.29 0 -0.25 0 0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1234.497 > <PUBCHEM_SHAPE_VOLUME> 269.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM063037: Dichlorodibenzo(def,mno)chrysene-6,12-dione
