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Showing structure for CHEM024767: Aflatoxin Q1
630029 -OEChem-03252314413D 36 40 0 1 0 0 0 0 0999 V2000 3.5094 1.2124 -0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9150 -0.4319 0.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -1.8426 -0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 1.8097 1.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 2.9628 -0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4846 -2.1055 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 -3.3651 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 -1.1538 -0.4998 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7060 -0.2308 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -0.1413 -0.5312 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3505 -0.4951 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 0.5547 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 0.2065 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 1.0792 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 1.1772 0.0985 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3430 -1.0771 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 0.3104 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 -1.9522 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 1.8778 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 2.1464 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -1.0871 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 -2.1994 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 -1.5009 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 4.2457 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -1.7489 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -0.2259 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 1.9410 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 0.4799 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 0.4393 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 -2.7808 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 3.1293 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -1.8605 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 2.3954 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 4.3874 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 4.9849 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 4.4572 -0.9838 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 15 1 0 0 0 0 4 33 1 0 0 0 0 5 19 1 0 0 0 0 5 24 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 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 28 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> 630029 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 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 0.42 16 0.03 17 0.06 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 -0.68 5 -0.36 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 4 donor 1 5 acceptor 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> 2 > <PUBCHEM_CONFORMER_ID> 00099D0D00000001 > <PUBCHEM_MMFF94_ENERGY> 83.7931 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.649 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18412259541209902399 10319926 262 18052796098042308818 10411042 1 18410855503505602951 10616163 171 18339648939957359582 10967382 1 18339082712663796805 1100329 8 18338236097791382979 11132069 177 18271810051448549824 12236239 1 18040718061247166382 12422481 6 17833008052291332833 12553582 1 18411417323797820358 12633257 1 18270407083254579768 12788726 201 18335707100856479176 13140716 1 18411702058560029417 13583140 156 14476951251445171732 138480 1 15384154627626892221 14081887 123 18340750573593911472 14178342 30 18047457938713162466 14790565 3 18196104247982194313 15042514 8 18410293579664152486 15196674 1 18410294730688663407 15375462 189 18113616759714824818 15442244 35 18410856598326306247 16752209 62 18193563272551715868 16945 1 18194689167762800956 17349148 13 18273209828814810951 17492 89 18335981948425267826 19591789 44 18410012126410113775 20028762 73 18130787927728542183 20510252 161 18127970802516686784 20715895 44 17973998454154214757 20775438 99 16761645408709482399 21033648 29 16845281714332118082 21267235 1 18409739477665289822 221490 88 18047197633097568515 2334 1 18411425037580267269 23366157 5 17828479502803131469 23402539 116 18272079496644091791 23559900 14 18198056087189600057 3004659 81 18186238424893065830 3091708 16 9353103963788761928 314173 41 18266186208629047286 3178227 256 18337967744635574595 335352 9 18410575089680804695 34934 24 18338795731934599580 350125 39 18411425025201851945 352729 6 18050286968566455396 3680242 22 18264777558324869107 4409770 3 18044079164713221325 5104073 3 18411985797195138489 58807428 26 18196382411696485691 7064713 232 18128818538576369448 7364860 26 18052541268008837285 7471813 234 17697576037856892831 90316 7 18337390435488605112 9709674 26 18341902908460698990 9981440 41 17183619339122027745 > <PUBCHEM_SHAPE_MULTIPOLES> 452.82 8.21 3.65 0.81 2.17 2.24 0.15 -3.7 1.39 -1.56 0.05 0.31 -0.03 -0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 1041.753 > <PUBCHEM_SHAPE_VOLUME> 234.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024767: Aflatoxin Q1
