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Showing structure for CHEM042900: xanthydrol
72861 -OEChem-09292108563D 25 27 0 0 0 0 0 0 0999 V2000 -0.0025 1.5235 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 -2.4300 -0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.3842 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 -0.5688 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -0.5702 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 0.8212 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 0.8198 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -1.1908 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 -1.1946 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 1.5792 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 1.5754 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 -0.4346 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 -0.4405 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 0.9502 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 0.9443 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -1.8310 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5887 -2.2696 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -2.2727 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 2.6598 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 2.6561 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 -0.9259 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -0.9332 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4946 1.5394 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 1.5317 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 -2.3951 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72861 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.17 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 17 0.15 18 0.15 19 0.15 2 -0.68 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 3 0.57 4 -0.14 5 -0.14 6 0.08 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 2 donor 6 1 3 4 5 6 7 rings 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 00011C9D00000001 > <PUBCHEM_MMFF94_ENERGY> 46.5034 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.501 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18339349786757900507 10411042 1 15816218743649125657 10608611 8 18408881836793681869 10967382 1 18410293596806747642 10980938 120 18408603660657497962 11132069 177 18410568479003475297 11471102 20 18409725145005559972 12032990 46 18410017640863070875 13140716 1 18410292467225269393 13221675 6 18409448093845190106 13380535 76 18409448059749371251 13897977 150 18409728439403828925 14144814 61 18409448080991949880 14325111 11 18409730664043991864 15196674 1 18409729564516318985 15219456 202 18409452462106459483 15309172 13 18341058475093067403 15442244 35 18193274092256087018 15536298 74 18413670210370074016 15775835 57 18408608062698289404 16945 1 18194968430836583257 18186145 218 18343027661716294004 193761 8 17690561883857793360 200 152 18130779071510199653 20201158 50 18411136892376881995 20510252 161 18272654553741237393 20645476 183 17750815413434361686 20645477 70 18338511941981306343 21267235 1 18409457980860145882 21501502 16 18409446943020710697 2334 1 18410293644046282072 23402539 116 18272642459345069940 23402655 69 18412258411506981165 23463225 33 18335419036962112232 23559900 14 18272369781226337240 238 59 15586777144646922789 25 1 18336544906846440269 2748010 2 18410013242811291533 335352 9 18049722918984783740 474 4 16879359028878643324 5104073 3 18409730659738326649 528886 8 18411131428962080443 53812653 166 18341890818280286728 54173680 148 18120375620720543171 69090 78 18342734156377814863 7364860 26 18196653999373942790 8809292 202 18259991495788736459 9709674 26 18410580603854810094 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 6.3 1.98 0.64 0.02 0.3 0 -0.99 -0.17 -0.01 -0.16 0 0.06 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 665.128 > <PUBCHEM_SHAPE_VOLUME> 156.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042900: xanthydrol
