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Showing structure for FDB018231 (Aflatoxin M4)
92043985 -OEChem-03232323203D 36 40 0 1 0 0 0 0 0999 V2000 3.6013 1.2266 -0.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 -0.4821 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 -1.7823 -0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 3.0124 0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 0.7438 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4265 -1.9844 0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -3.2816 -0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -1.1254 -0.5801 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7804 -0.1940 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 -0.1281 -0.6180 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4260 -0.4437 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 0.6128 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 0.2816 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 1.1079 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 1.2734 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 -0.9940 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 0.4142 0.4402 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2801 -1.9784 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 1.9273 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 2.1810 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 -0.9843 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -2.1234 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 -1.5674 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 4.2881 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -1.6808 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -0.1761 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 1.8163 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 1.9922 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 0.4896 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 -2.8134 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 3.1574 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0113 -1.9718 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 1.6914 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 4.3799 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 4.5405 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 5.0297 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 23 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 20 31 1 0 0 0 0 23 32 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92043985 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 0.56 11 0.08 12 0.03 13 -0.17 14 0.08 15 0.14 16 0.03 17 0.34 18 -0.29 19 0.08 2 -0.36 20 -0.15 21 0.49 22 0.71 23 -0.07 24 0.28 3 -0.23 30 0.15 31 0.15 32 0.15 33 0.4 4 -0.36 5 -0.68 6 -0.57 7 -0.57 8 0.28 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 1 8 9 10 14 rings 5 13 15 16 17 21 rings 5 2 8 10 18 23 rings 6 3 11 12 13 16 22 rings 6 9 11 12 14 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 4 > <PUBCHEM_CONFORMER_ID> 057C7AD100000001 > <PUBCHEM_MMFF94_ENERGY> 85.25 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.648 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18341891909476325279 10319926 262 18053079759178517602 10616163 171 18267873954625148582 10759866 29 18114476621068440748 10906281 52 18270419216521197685 10967382 1 18339647840128759300 1100329 8 18410293648531192579 11578080 2 17678151936939697484 116883 192 18269847427946879742 12236239 1 18040719165022132398 12293681 160 17833864881382888668 12403259 226 18336261366555112197 12403260 363 18341894156071028367 12553582 1 18412263947788144054 12788726 201 18337400335878514680 13004483 165 18262788580487041288 13140716 1 18410289250711664690 138480 1 15167985135421198744 13862211 1 18411696565349585711 14022347 108 18195837148307632462 14178342 30 17765982179790820976 14790565 3 18268161855137022377 15042514 8 18410857629181988098 15099037 51 18409728448362905391 15196674 1 18410295838832462695 15442244 35 18339363066706913999 16752209 62 18194412099828600916 16945 1 18340212882221753836 17349148 13 18060421347907556127 17492 89 18264489490547660698 19591789 44 18410294705240801259 20028762 73 18059294378876500807 20510252 161 18128254476537719584 20642791 105 18047742703171208640 20715895 44 17973720282044219461 20775438 99 16906043154146321087 21029758 11 18413105056993194661 21267235 1 18410023143112212166 21421861 104 17899701163198383202 221490 88 18120100730213040203 2334 1 18267590280466309558 23366157 5 17901101142021736052 23402539 116 18272363157643033551 23559900 14 18342738559225961784 3004659 81 18186804664838843638 3084891 72 18339359660998392759 3091708 16 9065153967460443000 314173 41 18267032824045163206 3178227 256 18337967740293115099 335352 9 18410576167590917421 345986 75 17897143755139439754 34934 24 18339641243528426092 350125 39 18339088193975704027 352729 6 18051134683541775748 3680242 22 18264777553956061811 4409770 3 18116983391315511837 5104073 3 18411705421682667323 7364860 26 18053386788087064352 7832392 63 18340487892819133158 9709674 26 18122064475276408611 > <PUBCHEM_SHAPE_MULTIPOLES> 452.82 8.8 3.56 0.75 0.1 2.48 0.05 -3.59 0.73 -0.9 0.28 0.35 -0.09 -0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 1041.268 > <PUBCHEM_SHAPE_VOLUME> 234.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB018231 (Aflatoxin M4)
