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Showing structure for T3D3725: Aflatoxicol
628754 -OEChem-03242319513D 37 41 0 1 0 0 0 0 0999 V2000 -3.4263 -1.2766 -0.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 1.7303 -0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 0.3892 0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3144 1.4805 1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 -3.0720 -0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 3.2305 -0.2989 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 1.0812 -0.5184 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6039 0.1446 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -0.3343 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -0.6709 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -1.2842 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9219 0.0831 -0.5292 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4764 0.9363 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 1.0555 -0.0696 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2446 0.3911 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 -0.3848 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -1.1603 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -1.9879 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 1.8867 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -2.2390 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 2.0679 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 1.4518 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -3.5188 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 1.6736 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -2.1026 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -1.6849 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5092 0.1709 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 1.7418 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -0.6683 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -0.5000 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 2.7086 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -3.2537 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 1.8207 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 2.3961 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -4.0808 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -2.6861 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -4.1863 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 15 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 22 33 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 628754 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 0.03 11 0.14 12 0.56 13 -0.12 14 0.42 15 0.08 17 0.08 18 0.08 19 -0.29 2 -0.23 20 -0.15 21 0.71 22 -0.07 23 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.4 4 -0.68 5 -0.36 6 -0.57 7 0.28 8 -0.14 9 -0.17 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 1 7 8 12 17 rings 5 3 7 12 19 22 rings 5 9 11 13 14 16 rings 6 2 9 10 13 15 21 rings 6 8 10 15 17 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0009981200000002 > <PUBCHEM_MMFF94_ENERGY> 86.1409 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.575 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18265342711206109971 10411042 1 17617657661688432191 10493431 412 18411982485490743264 10906281 52 18339377339800993724 10967382 1 18337952294651890334 1100329 8 18410857706818284728 11132069 177 18334850623683904412 12236239 1 17917707981786724605 12403260 363 18268138945422100334 12422481 6 18047449155336289514 12553582 1 18264481781017424046 12592029 89 18335424543099851003 12644460 14 18189903010848463227 12788726 201 17614842246412008266 13132413 78 18269837527731037005 13140716 1 18337113474601455441 13583140 156 16805868667751525597 138480 1 17977664208403714158 14022349 108 18264768766226321947 14178342 30 18268413793617616730 14466204 15 18410003326233127688 14790565 3 18335995237301897740 15196674 1 18412262847959966158 15209289 33 18411419531110271509 15209294 21 18273500048471458729 15309172 13 18335139812574781421 15442244 35 18412262852455529916 15475509 35 16808440266909618787 15536298 74 18272089396427397988 1601671 61 18339928121521228188 16945 1 18335975381340280535 1813 80 17385725790051268692 18186145 218 18412826871787223324 18219364 16 18260258638491261461 19591789 44 18266179431318321206 19784866 9 18340488867771337467 20028762 73 18198625634498320119 20510252 161 17979639262226015355 20739085 24 17906475237204480241 20905425 154 17979354158144520606 21267235 1 18412272717731755718 21421861 104 17827642448368922842 21524375 3 18340769333641866487 23184049 59 18408042905158155764 2334 1 18193275427695465053 23558518 356 18047750696083812150 23559900 14 18201720687290129572 2748010 2 18263644141861164038 3091708 16 9192408127381038787 335352 9 18339643339330042238 350125 39 18265902539018928765 352729 6 18048316944366609486 392239 28 18264785418526802531 474 4 18409451401218005801 5104073 3 18412260649084657626 58807428 26 18336255799929278786 6138700 20 18339366237216231246 633830 44 18344145886658737710 7364860 26 18268148664854210263 7832392 63 18413106190932931374 9709674 26 18269558406560051990 9981440 41 17547843518211089160 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 8.12 3.29 0.9 2 1.36 0.23 -3.16 1.35 -1.57 0.62 0.18 0.04 -0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 1003.171 > <PUBCHEM_SHAPE_VOLUME> 227.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3725: Aflatoxicol
