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Showing structure for FDB021991 (16-Oxoestrone)
53477688 -OEChem-03232312333D 41 44 0 1 0 0 0 0 0999 V2000 -4.8498 1.0622 -0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 -1.1810 1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 0.1565 0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 -0.7201 -0.5014 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2783 -0.6783 -0.6238 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4669 0.6855 -0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3806 0.3569 0.3206 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7458 1.7461 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 1.7439 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 -1.3410 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.0537 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8255 0.4208 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 0.3080 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 1.1192 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 -2.0130 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 -0.7922 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -0.8272 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 1.3548 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 -0.8581 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 1.3070 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 0.2039 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -1.3511 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.3774 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 0.0920 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 2.7445 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 1.5942 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 2.5022 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 2.0661 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 -1.0078 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 -2.4324 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 -2.8203 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 -2.3478 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 0.3950 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 2.0820 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 1.2221 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 -1.9723 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -2.9435 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 2.2255 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -1.7270 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 2.1354 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3610 -0.6824 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 2 0 0 0 0 3 21 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477688 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 8 9 7 4 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.57 10 0.06 12 0.51 13 -0.14 15 0.14 16 0.51 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 3 -0.53 38 0.15 39 0.15 40 0.15 41 0.45 6 0.06 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 donor 5 4 6 10 12 16 rings 6 13 17 18 19 20 21 rings 6 4 5 6 7 8 9 rings 6 5 7 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 81 > <PUBCHEM_CONFORMER_ID> 0330013800000001 > <PUBCHEM_MMFF94_ENERGY> 58.0657 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.723 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18337662127537352240 11132069 177 18334297582589111507 11315181 36 9079117769823356182 11471102 20 18202561757244070502 11578080 2 16952803944191488326 12011746 2 18413386523110835157 12236239 1 14706929532033473519 12403259 415 18413103992094636416 12403814 3 18040712589152512741 12596602 18 16225768553603655628 128620 24 17894351077214502204 13140716 1 18127409175534375466 13214271 11 18411136944259303151 13224815 77 18341606005992427238 13402501 40 18410295821615819835 13583140 156 17387104590490650516 13675066 3 18410293635461446784 14289901 80 16877943802377627700 14341114 176 18334863814050638330 14386348 63 18408606950517946675 15099037 37 17967813864287237911 15196674 1 18342735260564062068 15219456 202 18411702071465835179 15309172 13 18130790074673248847 15375358 24 18410008819306160947 15653759 3 18260550030230732683 16945 1 18201707414865252022 16988056 13 13856246954552311133 18186145 218 17917989508017952614 19784866 170 18410013217289414057 200 152 17561075899810781513 20645477 70 17987793008249839302 21033648 29 18341314652760273752 21267235 1 18342184358326260874 21682296 61 17772761472668441638 221490 88 18198350546327284766 22182313 1 18338801121770494246 22854114 59 18343022198401712626 23402539 116 18335133215383792934 23493267 7 18041548166059929912 23557571 272 17822571612221034469 23559900 14 18115029589249321190 26918003 58 18408602552239509016 2748010 2 18411415081497766284 296302 2 18201720647754403943 335352 9 18272086094072249286 34934 24 18412258403080498711 350125 39 18341615932342830536 5104073 3 18268991999347413722 59755656 215 18411142407347388654 602551 16 17386012809572172138 633830 44 17489591203313722196 9709674 26 18270120084965549367 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 9.95 1.93 1.14 5 0.24 0.26 -0.96 -1.86 -0.01 0.06 -1.08 -0.02 1.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 914.315 > <PUBCHEM_SHAPE_VOLUME> 221.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021991 (16-Oxoestrone)
