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Showing structure for CHEM016085: Dihydroaceanthrylene
160539 -OEChem-10091911153D 28 31 0 0 0 0 0 0 0999 V2000 -0.0095 -0.9932 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -0.1280 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -2.4210 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 -2.2955 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 -0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 -0.4850 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 1.2621 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 0.9306 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 1.7875 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 -0.1103 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 1.9804 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -1.3143 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 1.2925 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 1.4573 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -0.7650 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 0.6164 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -2.9516 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -2.9517 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -2.7609 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 -2.7602 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 2.8678 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 -0.6269 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 3.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 -2.3973 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3363 1.8578 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 2.5337 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 -1.4168 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 1.0419 -0.0008 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 6 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 160539 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.14 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -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 3 0.14 4 0.14 5 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 5 1 2 3 4 5 rings 6 1 2 6 7 8 9 rings 6 2 5 7 10 11 13 rings 6 6 8 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0002731B00000001 > <PUBCHEM_MMFF94_ENERGY> 57.0611 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.527 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16176790031356731750 10608611 8 18340766035154618120 10616163 171 18339365287521679686 10967382 1 18338797810266228006 11132069 177 18411975862719640720 11578080 2 16914523626626548563 12382932 28 18412826923353029138 12553582 1 17618226542843716870 12730499 353 17827911829325019613 13140716 1 18410575058893301570 13221675 6 18409448093919036674 13380535 76 18412824655431182559 13583140 156 16877935027775636625 14144814 61 18410011026776945912 14790565 3 18267879289038255889 15196674 1 18410856551049900452 15309172 13 18339088094537432633 15442244 35 18337669711816366234 15536298 74 18342738507712377104 15775835 57 18334861580155902416 16945 1 18194682789704672165 17804303 29 18412548691277138820 1813 80 16807006525617830642 18186145 218 18269277871996348188 193761 8 18050287264924148485 19591789 44 18337956675487221371 20510252 161 18272371945035559361 20645476 183 17896341227483553902 21267235 1 18410302423123173218 21501502 16 18338234972250968812 2334 1 18410856568229795625 23402539 116 18342727512068533573 23463225 33 18335983090838264084 23559900 14 18343301436676245646 238 59 16309886389886578837 2748010 2 18410577262258996885 335352 9 18194401091590168094 34934 24 18409440410475654272 43471831 8 18262798450032224435 474 4 17024320823775431836 5104073 3 18410292519118207872 528886 8 18411131416082453281 53812653 166 18342453742479670000 54173680 148 18265335186581929067 69090 78 18412822478109382863 7364860 26 18052820238961585591 81228 2 18119801663002689033 8809292 202 18335987544677340570 9709674 26 18342179977085508142 > <PUBCHEM_SHAPE_MULTIPOLES> 329.27 6 2.44 0.62 2.31 0.55 0 -0.84 0 -0.91 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 764.016 > <PUBCHEM_SHAPE_VOLUME> 154 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016085: Dihydroaceanthrylene
