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Showing structure for CHEM022557: 4-Hydroxyestrone sulfate
53481520 -OEChem-03252319273D 47 50 0 1 0 0 0 0 0999 V2000 5.3016 0.7346 -0.6241 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6122 1.7372 -1.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -2.3949 -0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 -0.2627 0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6514 -0.1017 -1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 0.8921 -1.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7141 1.9049 0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4776 -0.7607 0.4540 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0932 0.6581 0.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9546 -0.8255 0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1684 0.2920 0.8827 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1840 1.7991 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 -1.5815 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 1.6411 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 -2.1861 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 0.7095 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 -0.6644 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 0.1389 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4397 0.7650 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 -2.2981 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 -1.0940 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 1.1969 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -1.2162 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 1.0602 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 -0.1437 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 -1.1583 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 -0.6984 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 0.2070 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5492 2.7597 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 1.8733 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 -2.5267 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2654 -1.8336 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 1.7309 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 2.4843 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -3.0184 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -2.2952 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3893 -0.8365 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 -0.7661 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8688 1.7675 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1866 0.0605 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3141 0.5748 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -2.4266 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 -3.2031 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 2.1461 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 1.9029 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -2.9383 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 0.3512 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 46 1 0 0 0 0 4 25 1 0 0 0 0 5 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481520 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 34 22 54 36 45 37 44 16 48 40 42 10 57 41 31 39 50 38 14 27 52 18 23 56 51 8 53 6 26 49 35 55 5 13 19 12 7 33 43 3 29 11 15 47 32 28 20 25 21 9 24 30 4 2 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 1.67 11 0.14 16 0.45 17 0.06 18 -0.14 2 -0.57 20 0.14 21 -0.14 22 -0.15 23 0.08 24 -0.15 25 0.08 3 -0.53 4 -0.27 44 0.15 45 0.15 46 0.45 47 0.5 5 -0.68 6 -0.65 7 -0.65 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 1 5 6 7 anion 5 8 9 13 16 17 rings 6 10 11 15 18 20 21 rings 6 18 21 22 23 24 25 rings 6 8 9 10 11 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 0330103000000001 > <PUBCHEM_MMFF94_ENERGY> 71.3321 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.009 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18408319977735391600 10670039 82 18336553729232019156 10763959 59 17385727976701020092 11796584 16 13686302352701458508 12011746 2 18413386548917419124 12236239 1 17967250923398537538 12403259 415 18340760533480840921 12596602 18 12973883728054760348 12788726 201 17273988930047881793 13224815 77 18341885282457617915 13583140 156 16081361977850816833 14528608 73 18341612642239197344 14790565 3 18126577712715829681 14931854 50 18270666624502885367 15183329 4 18342741802036721686 15196674 1 18341612598751701379 1601671 61 18334575750515026244 17844677 252 14620794907520136744 18186145 218 18342167865498824779 18608769 82 18337961207126267923 200 152 16988842795601979475 20567600 247 15339117918825973116 21033648 144 17823421672306715572 21267235 1 18201440333194563611 21403212 168 9655312479526999671 21637258 2 14620789401303536420 21709351 56 18412259566584093404 22393880 68 17988352749925876535 23379529 103 16841048796698013591 23402539 116 17989488523841304489 23402655 69 18271802389495893283 23559900 14 18130498742862872888 25147074 1 18056768632946658858 26918003 58 11743839162102533281 2838139 119 17676490575138945124 3004659 81 18409733929237365514 3545911 37 18409171012688523825 3759504 43 17894915169545322514 465052 167 10159695815911515176 474 4 17530973518353560338 5104073 3 18341889684467106099 542803 24 17676205784062028320 9709674 26 18344146994660657523 > <PUBCHEM_SHAPE_MULTIPOLES> 483.12 13.29 2.18 1.33 11.16 0.64 0.61 -4.15 5.03 -0.34 -0.12 -0.69 -0.33 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1041.953 > <PUBCHEM_SHAPE_VOLUME> 267.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022557: 4-Hydroxyestrone sulfate
