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Showing structure for CHEM028117: Methylnissolin
5319733 -OEChem-03242309393D 38 41 0 1 0 0 0 0 0999 V2000 -0.3019 -0.2516 1.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 1.8510 -0.9723 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 -1.8263 0.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -0.7240 -0.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 -1.6237 -1.5988 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 2.0058 0.9608 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7680 0.7215 1.5687 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0472 1.4391 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 2.7114 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 0.1268 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 0.1665 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 0.7118 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 2.0064 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -0.5846 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -1.0424 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 1.2603 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 -0.0264 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 0.1160 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -1.6258 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 -1.0497 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 -2.8046 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -1.5575 -1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 2.6847 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 0.9413 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 3.5420 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 3.1439 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 3.0070 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 -1.5110 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 1.6890 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 0.5653 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 -2.5340 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -2.6509 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 -3.7887 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 -2.7898 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -2.4211 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 -0.9598 -2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 -2.0470 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 -2.3282 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5319733 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 1 7 8 5 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.28 22 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 35 0.45 4 -0.36 5 -0.53 6 0.14 7 0.42 8 -0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 6 7 8 11 rings 6 10 12 15 18 19 20 rings 6 2 6 7 9 10 12 rings 6 8 11 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00512C3500000002 > <PUBCHEM_MMFF94_ENERGY> 90.6347 > <PUBCHEM_FEATURE_SELFOVERLAP> 46.075 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 18336265656662970928 10498660 4 15285634404548681887 11640471 11 12541249052029169432 12202030 40 17703501185965101409 12363563 72 17847062164261509324 12382932 28 10807930513832826057 12553582 1 18336837415573217722 12788726 201 18124319294209698528 12892183 10 12463297964271363246 13544653 18 17203038600264662200 13965767 371 9511198368380022223 14341114 328 11671768399526376134 14848178 5 16987412378783490247 15163728 17 15793119382754960591 16752209 62 18261941956491325883 16945 1 18260266369189814041 18186145 218 17603299380122418985 18981168 100 11603086233081274192 19862831 5 18113338583082963192 20645477 70 18268145551340108343 20775438 99 17622411237276795279 20871999 31 18335143050811194028 21069387 34 17989203767715158379 21452121 199 18200866361685310312 21731516 1 17489318515391680305 21864079 5 13695862623484892071 22182313 1 17970906906718765019 22802520 49 18188492505207875761 23379529 103 18272089460741930575 23557571 272 18341601608373528856 23559900 14 18339074883882597088 2748010 2 17899974134450661697 2838139 119 14635732937621659966 394222 165 13899348312914111459 427121 178 9006782058892907341 4280585 95 18408318874762083974 463206 1 18273208703528715447 49207404 50 10303548241956315871 5262128 65 18336838549386710700 7808743 9 8429725324485992806 90316 7 11743834777088961651 9709674 26 18338510949543154349 > <PUBCHEM_SHAPE_MULTIPOLES> 423.4 7.64 2.67 1.6 0.62 0.1 -0.17 -4.77 -4.56 -0.36 0.02 0.07 -0.42 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 947.452 > <PUBCHEM_SHAPE_VOLUME> 224 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028117: Methylnissolin
