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Showing structure for CHEM024251: Nigakinone
137185901 -OEChem-03252314473D 27 30 0 0 0 0 0 0 0999 V2000 3.9829 -0.1864 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 2.9436 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 2.4971 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 0.7069 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 -2.2422 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -0.5751 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 -1.4817 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 0.6533 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -0.9372 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 1.8051 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -2.8459 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 0.1702 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 1.6709 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 -1.0451 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 1.4495 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -3.1486 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 1.3047 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 -0.0328 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 -3.6265 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 2.7202 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5471 -2.0860 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3534 -4.1855 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5815 2.0792 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2529 -0.2950 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 0.6326 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 3.3231 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 137185901 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.53 10 0.34 11 0.56 12 -0.15 13 0.05 14 -0.15 15 -0.15 16 0.09 17 0.16 18 -0.15 19 -0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 27 0.45 3 -0.53 4 0.29 5 -0.62 6 -0.15 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 donor 1 2 acceptor 1 3 donor 1 5 acceptor 5 4 6 7 8 9 rings 6 4 6 10 11 13 16 rings 6 5 6 7 10 12 17 rings 6 8 9 14 15 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 082D4A6D00000001 > <PUBCHEM_MMFF94_ENERGY> 50.1579 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.926 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17551493871784428632 10411042 1 17257934793705413775 10608611 8 18263642875304792861 10693767 8 18058723589948141239 10967382 1 18410855425905683911 10980938 120 18410012096213272523 11471102 20 18338230449787614759 11578080 2 16735790018333742750 12553582 1 17690566286442300107 13140716 1 18410291376324512752 13380535 76 18408884057402465859 13583140 156 16879327095374290777 138480 1 18122624955349308546 13897977 150 18409727318596537367 14790565 3 18337966652886595868 15196674 1 18410574028111673606 15309172 13 18339089275706128065 15442244 35 18052258393146646529 15536298 74 18271806753040591870 16945 1 18266460004035388391 193761 8 17762056940290743910 19591789 44 18410577313883312182 20510252 161 18054796340798176721 20645477 70 18336539409847451247 20905425 154 18125161528558225294 21267235 1 18411428301597286455 21421861 104 17682117677453386899 21524375 3 18335137617656835883 221490 88 18336836307746318835 2334 1 18410573972430202979 23402539 116 18271798030294219382 23419403 2 17462538655851822662 23463225 33 18336543824303646163 23558518 356 17396694754288720776 23559900 14 18267579109335734274 238 59 17756945053314822941 25 1 18408039593864899615 2748010 2 18410294674928077967 3091708 16 9260526171177186363 335352 9 18410573959444977286 34934 24 18339634526115185591 350125 39 17905334274847233097 352729 6 17977668932962211039 5104073 3 18410012173702227713 53812653 166 18413667998002961344 6138700 20 18267027159616913206 7364860 26 18340487746890653751 7832392 63 18124596384214209977 81228 2 17187274111672570099 8272917 22 18341055112576571791 84936 182 18202560678949271689 9709674 26 18410296874416057259 > <PUBCHEM_SHAPE_MULTIPOLES> 363.44 5.85 3.31 0.59 2.48 0.7 0 -1.68 0 -1.6 0 0.05 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 842.418 > <PUBCHEM_SHAPE_VOLUME> 186.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024251: Nigakinone
