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Showing structure for CDB006114 (methyl-indeno[1,2,3-c d]pyrene)
182400 -OEChem-12282222333D 37 42 0 0 0 0 0 0 0999 V2000 0.4149 -0.1749 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 -0.5117 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 1.1225 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -1.0928 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 0.5389 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -1.8710 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 1.0453 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 -0.3403 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 1.8914 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 2.1729 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -2.8280 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 -2.4418 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2301 0.2118 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -2.1750 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 -1.1493 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 2.0253 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 -0.7469 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 2.9060 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 1.2618 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 -4.2956 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 2.5929 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 1.6127 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 0.2458 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 3.2007 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -3.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -3.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 -1.4242 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 3.0801 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 -1.7956 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 3.9523 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2276 1.0529 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -4.5684 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3941 -4.9010 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 -4.5692 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4669 3.3935 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 2.3585 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0508 -0.0399 -0.0020 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 4 2 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 10 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 17 23 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 21 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 182400 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 10 -0.15 11 -0.14 12 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 0.14 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 35 0.15 36 0.15 37 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 5 1 3 4 7 8 rings 6 1 2 3 5 9 10 rings 6 1 2 4 6 11 12 rings 6 2 5 6 13 14 15 rings 6 5 9 13 18 19 21 rings 6 7 8 16 17 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0002C88000000001 > <PUBCHEM_MMFF94_ENERGY> 101.8703 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.859 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18198319936712493560 10411042 1 17545884197170139882 10493431 412 18341058423938874105 10616163 171 18410294713508807083 10948715 1 18410855417194332583 10967382 1 18122626042002096387 1100329 8 17977949308791297323 11370993 70 18410570643709378740 11578080 2 13827648983320387568 12173636 292 18410570699554334580 12390115 104 18270981084253896576 12553582 1 17689440811457547518 12788726 201 17973436891417077986 12838862 33 18338216203481892189 13140716 1 18265054639323292915 138480 1 17329709821317053415 14223421 5 18192716648545639045 14790565 3 18410864234842085649 15042514 8 18192998350760588291 15196674 1 18410856568504206148 16087824 20 18411979201122838647 16752209 62 18339350954867503866 16945 1 18050849914271862215 19591789 44 18410856542470482906 20028762 73 17985551285147771087 20510252 161 18342741848738140761 20775438 99 16329868351891096855 21267235 1 18337680809542451530 21279426 13 18269281175469764454 22182313 1 18268451099397925895 23227448 37 18412544305725289221 2334 1 18410855490488409939 23366157 5 17826802425474722874 23402539 116 18342169011764573414 23557571 272 18200042866610541428 23559900 14 18271807866186019510 238 59 17250858413961753293 2748010 2 18410302397474578407 283562 15 18412542141657805875 3091708 16 9195220678071824059 335352 9 18266740182359114078 34934 24 18337948987764494525 350125 39 18410578426627949577 352729 6 18411141307386867561 4214541 1 18410573985494823200 484989 97 17902783404378582071 5104073 3 18410009936119231488 5939293 188 17257648920433609583 6138700 20 17979359664667633982 7364860 26 17979355257139137814 9709674 26 18342182206421331190 9981440 41 18336261267290888531 > <PUBCHEM_SHAPE_MULTIPOLES> 473.33 7.86 4.04 0.62 5.1 2.63 0 -4.23 0 -2.17 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1131.887 > <PUBCHEM_SHAPE_VOLUME> 215.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006114 (methyl-indeno[1,2,3-c d]pyrene)
