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Showing structure for BMDB0011672 (Aflatoxin B1 dialcohol)
53481022 -OEChem-03232317473D 42 45 0 1 0 0 0 0 0999 V2000 -2.9860 -1.9544 -0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 0.0973 1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -2.9768 0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 3.3334 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8851 2.7294 1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 2.3310 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 0.4460 -0.7686 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4205 -0.2542 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 0.2533 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 -0.6595 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -0.1557 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 -0.7676 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 -1.6160 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 1.0999 0.4856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1256 1.7331 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 1.1378 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 -1.0178 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -2.0357 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 2.1609 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 -0.0542 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -2.5223 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 1.2724 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6320 1.7459 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -4.3262 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 1.1681 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4846 -0.9040 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 -0.7041 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 1.8387 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 2.2729 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 2.0515 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6384 -1.7762 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 -1.5107 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3943 -0.3032 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 -0.0270 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 -3.5547 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4534 1.0238 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 2.2601 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 0.5309 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7473 3.1293 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -4.4659 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -4.7113 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -4.9292 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 38 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 19 2 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 21 2 0 0 0 0 14 23 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481022 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 2 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 0.03 11 -0.17 12 0.28 13 0.08 14 0.28 15 0.2 16 0.03 17 0.14 18 0.08 19 0.49 2 -0.68 20 0.06 21 -0.15 22 0.49 23 0.28 24 0.28 3 -0.36 35 0.15 38 0.4 39 0.4 4 -0.57 5 -0.68 6 -0.57 7 0.14 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 12 13 rings 5 11 16 17 20 22 rings 6 8 9 10 13 18 21 rings 6 9 10 11 15 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 40 > <PUBCHEM_CONFORMER_ID> 03300E3E00000001 > <PUBCHEM_MMFF94_ENERGY> 77.6967 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.084 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18261957323499338547 10411042 1 16678938048155862930 10493431 412 18411138060481561472 10906281 52 18336836372761210676 10967382 1 18336819802133895550 1100329 8 18411981351761931936 11640471 11 17917438562418983329 12390115 104 18341065106438267108 12403260 363 18266447887874773750 12422481 6 17976232683351228698 12553582 1 17905881479277351014 12633257 1 18261941964944285714 12644460 14 18116712915475590227 12788726 201 17908433798236833663 13140716 1 18410009965862163904 13583140 156 16443608160785027420 138480 1 17977378339722912958 14178342 30 18340190964682174891 14790565 3 18408612465488804092 14955137 171 18262817189032026240 15196674 1 18410005576732427180 15309172 13 18335136535403990702 15420108 30 18129086841083802183 15442244 35 18337948004185309356 15475509 35 16662910011542528139 15475509 8 17053604906604276934 1601671 61 18337392630327500716 16945 1 18336261267016490479 18186145 218 18411136952685668588 18219364 16 18260259767982932789 19591789 44 18408879616833562702 19784866 9 18341332197506083409 20028762 73 18126562564092402655 20157964 124 18266739074822599501 20510252 161 17907015436784875243 20642791 35 18125446306745198790 20739085 24 18188217511521671204 21041028 32 17614842916120795171 21267235 1 18336828705822750102 21421861 104 17972594390610903242 23184049 59 18334013891161603196 2334 1 18120088644001021974 23558518 356 18338519771453648239 23559900 14 17836077150269854820 238 59 17539356134267879398 25147074 1 18129081356890515775 266924 1 18200857527596744951 2748010 2 18189894408202925518 283562 15 18194675097904321239 3091708 16 9334272606628147698 335352 9 18338795620386821486 350125 39 18265334095897157951 352729 6 17903915900579438726 474 4 18410571769206873803 5104073 3 18335411413848966736 58807428 26 18336818732724053306 633830 44 18343300362312059958 7064713 232 18341882000886533952 7832392 63 18341049623197079799 9709674 26 18050567640985577502 9981440 41 17183895308198747160 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 8.47 3.97 0.91 1.95 2.25 0.09 -5.77 1.77 -1.17 0.37 0.82 -0.11 -1.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 1022.524 > <PUBCHEM_SHAPE_VOLUME> 246.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011672 (Aflatoxin B1 dialcohol)
