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Showing structure for CDB005925 (acenaphth[1,2- a]acenaphthylene)
10978734 -OEChem-12282222063D 34 39 0 0 0 0 0 0 0999 V2000 0.0000 0.6771 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6770 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 1.1360 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 1.1361 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 -1.1360 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 -1.1359 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 0.0000 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 0.0000 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 -0.0001 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 0.0001 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 2.3798 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 2.3797 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 -2.3798 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -2.3796 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 1.2681 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -1.2685 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 1.2684 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 -1.2682 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 2.4397 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 2.4397 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 -2.4400 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 -2.4397 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 3.2920 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 3.2919 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -3.2918 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -3.2918 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 1.3543 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 -1.3551 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2462 1.3549 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2463 -1.3546 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 3.4096 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 3.4097 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 -3.4100 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 -3.4097 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 9 16 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 23 1 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 13 21 1 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 22 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10978734 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.06 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 -0.15 2 -0.06 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 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.03 5 0.03 6 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 5 1 2 3 5 7 rings 5 1 2 4 6 8 rings 6 3 7 9 11 15 19 rings 6 4 8 10 12 17 20 rings 6 5 7 9 13 16 21 rings 6 6 8 10 14 18 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 00A785AE00000001 > <PUBCHEM_MMFF94_ENERGY> 100.2164 > <PUBCHEM_FEATURE_SELFOVERLAP> 31.125 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 16398833036836299208 10608611 8 18410854364911663716 10616163 171 18339644541615182887 10863032 1 18411981360035186341 10967382 1 18338517546575900292 1100329 8 18122624955127431465 12107183 9 17978228262010094235 12403259 226 18410569587105433732 12553582 1 17980190109057068175 12633257 1 18266458711176249498 13140716 1 18410573942201778473 13224815 77 18410574028101124138 133893 2 15431744231234413199 13583140 156 17774426282921061608 138480 1 17690279305122674915 14178342 30 18338219506327021880 14223421 5 18410575114727849996 14790565 3 17761220207568866316 14866123 147 16758041788907398546 15196674 1 18410856559639789573 15442244 35 18338516331173969642 15536298 74 18413388739535284870 16945 1 18410856563934756870 17492 89 18410292523076376178 1813 80 17167865270209597197 19591789 44 18410856559640010439 19930381 70 18050283966474122529 20510252 161 18341897411387200649 20691752 17 17385442111692517816 21065198 57 18410855417178488850 21267235 1 18410864256221697191 21421861 104 18260824891010815554 21501502 16 18410575088958046212 21859007 373 17462824511442461572 221490 88 18409455795059389386 22393880 68 18340778100060456020 23227448 37 18411697664871444951 2334 1 17978511167210913799 23366157 5 18113900464111643758 23558518 356 18260835916407875291 23559900 14 18341889654623509810 238 59 16960656592050042685 335352 9 18266458702586315199 3380486 145 17467092051404233779 350125 39 18410578383229792697 4214541 1 18410856529580306241 4280585 95 17910688562158903910 4409770 3 17104515568246555428 474 4 17676493903516923140 5104073 3 18410573985151452091 6823239 73 18201168646348198062 7097593 13 17971458616331991754 7364860 26 18412544314810868230 7832392 63 18338796711076347136 9709674 26 18411422803860065943 9981440 41 17975131260447525816 > <PUBCHEM_SHAPE_MULTIPOLES> 452.75 8.45 3.3 0.62 0 0 0 0 0.01 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1092.844 > <PUBCHEM_SHAPE_VOLUME> 208.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005925 (acenaphth[1,2- a]acenaphthylene)
