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Showing structure for CHEM024484: Aflatoxin GM2
131751028 -OEChem-03232322553D 39 43 0 1 0 0 0 0 0999 V2000 -4.6342 -0.2754 1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 1.3801 -0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 -1.4910 -1.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 -1.6232 -0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 3.1779 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 -0.2061 0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 -3.1346 -0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 -2.2315 -0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 -0.9600 -0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0279 0.0195 -0.2491 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1035 -2.0153 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 -0.0403 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 -1.2471 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 1.2620 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -0.2945 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 0.7446 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 2.3298 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 0.4043 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 2.0639 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 1.4932 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 -0.8710 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -1.9671 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 0.9006 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 -1.1697 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 3.7511 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7997 -0.0823 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 -2.5070 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 -2.7988 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 -1.8886 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 -0.7170 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -1.9532 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 3.3469 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 1.9597 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 2.2525 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 1.6476 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 0.5569 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 4.4124 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 4.3462 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 2.9851 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 22 2 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 23 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751028 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.56 10 0.56 12 -0.14 13 0.28 14 0.08 15 0.08 16 0.03 17 -0.15 18 -0.17 19 0.08 2 -0.36 20 0.14 21 0.03 22 0.71 23 0.28 24 0.71 25 0.28 3 -0.68 31 0.4 32 0.15 4 -0.23 5 -0.36 6 -0.43 7 -0.57 8 -0.57 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 1 9 10 11 13 rings 5 2 9 10 12 14 rings 6 12 14 15 16 17 19 rings 6 4 15 16 18 21 22 rings 6 6 18 20 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 07DA5C7400000001 > <PUBCHEM_MMFF94_ENERGY> 100.9172 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.674 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18340767048497744726 10967382 1 18411978053142314636 1100329 8 17906452487274961872 11578080 2 16806422838654794180 12236239 1 17561080315796947071 12403259 226 18268705009906994266 12553582 1 18410573985193805207 12633257 1 18190479314466942971 13140716 1 18050568735621469587 13224815 77 18411978057337256578 13544653 18 18410291423548014612 138480 1 18410013260255495964 14223421 5 18196649593058867214 14790565 3 17977957005194090708 14955137 171 18340219573496204736 15196674 1 18412822460681567804 16945 1 18266177412356533965 1813 80 17748830708777932708 18785283 64 17972048195082374833 19591789 44 17183635827485171540 20261772 1 18272932738788712670 20645477 70 18118109493412351525 20739085 24 18339377313361432848 20905425 154 18052536569794351726 21029758 27 18334580156845685844 21033648 29 17988628684431809865 21267235 1 18412550881346735783 221490 88 18262524800401069712 22182313 1 18339066117380007756 23184049 59 18272937136798131618 2334 1 18411695491644438084 23402539 116 18340755005952668246 23559900 14 18338510829758583424 2748010 2 18339913832022804484 335352 9 18268145349244784117 34934 24 18338226055967421101 350125 39 18341330016591098640 5104073 3 18340764819984491552 81228 2 18121226385001110153 9709674 26 18268710502484824990 > <PUBCHEM_SHAPE_MULTIPOLES> 467.53 8.28 3.42 1.02 0.2 1.65 0.08 -3.15 1.89 1.72 -0.78 -0.57 -0.14 0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1064.453 > <PUBCHEM_SHAPE_VOLUME> 242 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024484: Aflatoxin GM2
