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Showing structure for BMDB0011195 (2-Hydroxy-3-methoxyestrone)
53480676 -OEChem-03232317113D 46 49 0 1 0 0 0 0 0999 V2000 -4.1634 1.1453 -1.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1126 2.4547 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 -0.0410 -0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -0.7604 0.7367 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3338 0.5744 0.3912 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1434 -0.8364 0.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3471 0.4391 0.6331 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4481 1.8193 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 -1.8135 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 1.6294 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 -2.0575 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 0.2883 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 -1.1885 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 0.7940 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 0.3075 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -2.2325 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 -0.9585 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 1.4400 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -1.0562 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 1.3298 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 0.0823 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 -1.3597 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 -0.9339 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -0.9434 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 0.5852 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 2.1290 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 2.6597 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 -2.7808 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -2.0043 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 2.5663 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 1.4833 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -2.9773 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -1.9261 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 -1.5003 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 -1.4113 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 1.7317 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 -0.0018 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 0.8468 2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -2.5896 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 -3.0041 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 2.4259 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -2.0586 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 3.2286 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6355 -1.9841 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2944 -1.8198 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 -1.2688 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 1 0 0 0 0 2 43 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53480676 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 13 14 2 12 4 11 6 8 7 9 10 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 12 0.45 13 0.06 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.08 22 0.28 3 -0.36 41 0.15 42 0.15 43 0.45 5 0.06 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 acceptor 5 4 5 9 12 13 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 8 10 rings 6 6 7 11 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 18 > <PUBCHEM_CONFORMER_ID> 03300CE400000001 > <PUBCHEM_MMFF94_ENERGY> 71.617 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.726 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18333723628734546029 10616163 171 18344148081382134079 11796584 16 14979680940370883844 12236239 1 17775570814374772833 12403259 226 18341611576607455232 12403259 415 18186521011844410244 12403260 363 18411414008320379592 12553582 1 18340481180091438833 12616971 3 18131359608726937584 12670546 177 18343298171530533758 12788726 201 17130712648243800297 13140716 1 18408890645866383227 13224815 77 18410570708239149529 13583140 156 16081637993555140937 14790565 3 18125446315725673009 15099037 51 18410859854523595630 15183329 4 18336267847724266734 15196674 1 18411985801273879240 15788980 27 17530963570840161186 16945 1 18266170644015732763 17349148 13 18342176648680675266 18186145 218 18408040718961552466 19862831 5 18272087197098213217 200 152 17704072893325112794 20645477 70 18272658969658389070 20775530 9 15621410055935310343 21033648 144 18336545010131546420 21033648 29 17603580828944457628 21267235 1 18412273847677497595 21637258 2 15984531326188149063 21709351 56 18410009936055706604 21859007 373 17751614638540666484 221357 26 18341326756077749373 221490 88 18339368551759926802 22393880 68 18336253596273523591 23402539 116 18273497853669128872 23402655 69 18338795615564508501 23493267 7 17385720309514256121 23559900 14 18341612642465992456 26918003 58 12895068500854697837 2748010 2 18193841680542209507 2871803 45 18411128169461814767 3004659 81 18187938227764304158 3286 77 17275098466160851024 335352 9 18411424977376703236 350125 39 18337399235934656040 351380 180 18412545414364797974 3545911 37 18333735702019301907 4028521 119 18334007298486738343 4214541 1 18341618092078020392 4280585 95 17409941232510663934 5104073 3 18411703222601292186 542803 24 14057004914546533596 6138700 20 18266747879437159862 633830 44 18342744009053734991 9709674 26 18339648952952706298 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 10.61 2.28 1.07 7.25 0.02 0.26 -0.4 2.57 0.48 -0.14 -1.32 0 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 949.96 > <PUBCHEM_SHAPE_VOLUME> 236.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011195 (2-Hydroxy-3-methoxyestrone)
