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Showing structure for CHEM030664: Cyclodehydroisolubimin
14258974 -OEChem-09042108053D 39 41 0 1 0 0 0 0 0999 V2000 1.6637 1.3764 1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 -1.0998 -0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 0.1006 -0.0396 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2400 1.1622 -0.1366 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8181 -0.8309 0.9730 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2324 0.6046 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 -0.5415 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -0.5505 0.2057 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6162 -1.2768 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 0.1797 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 0.6260 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -1.6136 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 2.5145 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 -0.7138 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 -0.0833 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6358 -0.6322 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 0.7783 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -1.5379 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 1.5156 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 0.8509 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 -1.2157 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 0.2366 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.2450 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -1.3248 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 -2.3135 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 0.4355 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 -0.1594 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 1.3279 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 0.5092 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 -2.3599 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -2.1479 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 3.0208 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 3.1903 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 2.4189 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6766 -1.7238 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 -0.3616 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6388 -0.2469 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 1.1099 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 1.1697 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14258974 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 19 16 9 3 11 12 5 17 13 4 14 15 1 2 18 8 10 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.56 10 0.28 11 0.06 12 0.06 14 0.45 15 -0.28 16 0.14 17 -0.3 2 -0.57 38 0.15 39 0.15 4 0.28 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 5 3 6 7 8 9 rings 8 1 3 4 5 10 11 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 00D9931E00000006 > <PUBCHEM_MMFF94_ENERGY> 58.4867 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.302 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 17346601876062663915 10366900 7 17240485836382605945 104564 63 18055637217932678761 10863032 1 16772939462704170314 11578080 2 17985808372993759000 12119455 92 11959726019595484854 12326174 3 17823118177090375432 12932764 1 18412256268571254479 13134695 92 17989202633643722048 13296908 3 18261106387952576099 13464513 79 15936989542598192243 13538477 17 17987794241153379239 13571099 22 18343013398340627901 13581323 91 17775565351450737175 13705890 14 18334584546286171570 14115302 16 17846787333462198543 14344429 50 17203328926910286296 14993402 34 18343021055935124367 15207287 21 14189574134966051725 15238133 3 17387672939271171885 15490181 8 17760075620553762884 16945 1 17775286036578819318 17041 50 18334008380861045941 18186145 218 17346595288199867297 18511873 20 17132113537172886727 18522853 295 17203335524154334007 20233049 118 17703795777650589009 20339313 130 18411142428399809509 20511035 2 17773873292986269870 21069387 34 16056868144217664973 21501502 16 16199571627835019413 21503847 285 18261399948962476777 21524375 3 17250609253944859252 23402539 116 14045454506173566771 23419403 2 14823364505900153247 23493267 7 18187365377219714289 25 1 18042692891082926028 2748010 2 18192971777818773685 296302 2 14692566632787812794 3286 77 16950827198499452353 4990 188 17603310336177965098 528886 8 18334015003816472218 5337951 7 18187088398704536410 57812782 119 13038902222807697239 7364860 26 18270961366085342856 74978 22 17560794493859535327 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 6.48 1.69 1.38 5.52 0.78 -0.32 -1.31 0.41 -0.81 0.17 -0.23 -0.07 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 722.977 > <PUBCHEM_SHAPE_VOLUME> 190.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030664: Cyclodehydroisolubimin
