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Showing structure for CHEM022548: Estradiol-17alpha 3-D-glucuronoside
11988264 -OEChem-03232316583D 64 68 0 1 0 0 0 0 0999 V2000 7.2692 -1.1391 1.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 1.2674 -0.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9468 -0.5539 -0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 2.8429 0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0646 1.8774 0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1605 -0.9685 1.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 -3.2314 0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6554 -2.7818 -1.5956 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -1.0943 -0.0645 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3131 0.3831 0.2025 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9040 0.7330 -0.2810 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8737 -0.1404 0.4962 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1467 -1.1091 0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6889 -1.9639 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 1.1505 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 -1.6481 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7106 0.2378 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 2.2095 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -1.5044 -1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 0.2229 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 2.5217 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 1.4984 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -0.6624 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 1.8313 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 -0.3156 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 0.9292 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 0.6866 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7112 1.6661 0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9143 1.0601 0.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2261 -0.3448 0.2483 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9621 -1.1937 0.1957 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2028 -2.4666 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 0.5692 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 0.5254 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 0.1168 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -1.9593 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 -1.8007 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 -3.0278 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6256 2.1255 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 1.3275 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 -2.0106 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 -2.2329 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2655 0.1003 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3900 0.6952 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 2.8616 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 2.4414 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 -2.5500 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -1.4192 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2991 -0.9041 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 2.5747 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 3.5108 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9671 -0.2930 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -1.6406 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 2.8064 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7013 -1.0645 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 0.5361 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 1.9704 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7421 1.0541 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7014 -0.2819 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 -1.4485 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 3.4457 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8109 1.4609 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7511 -1.0308 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2926 -4.0720 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 28 1 0 0 0 0 4 61 1 0 0 0 0 5 29 1 0 0 0 0 5 62 1 0 0 0 0 6 30 1 0 0 0 0 6 63 1 0 0 0 0 7 32 1 0 0 0 0 7 64 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 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 33 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 16 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 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11988264 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 42 71 32 28 60 18 54 51 66 11 38 39 27 67 73 52 70 24 4 41 34 6 72 20 74 58 19 10 5 53 59 62 16 7 64 55 50 36 21 25 40 8 65 9 69 48 1 63 13 45 30 56 49 17 47 37 43 68 29 61 2 12 57 31 23 15 22 14 35 26 46 44 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.68 12 0.14 13 0.28 2 -0.36 20 -0.14 21 0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.56 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.34 32 0.66 4 -0.68 5 -0.68 52 0.4 53 0.15 54 0.15 55 0.15 6 -0.68 61 0.4 62 0.4 63 0.4 64 0.5 7 -0.65 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 7 8 32 anion 5 9 10 13 15 17 rings 6 11 12 18 20 21 22 rings 6 20 22 23 24 25 26 rings 6 3 27 28 29 30 31 rings 6 9 10 11 12 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 00B6ED2800000003 > <PUBCHEM_MMFF94_ENERGY> 109.2437 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.581 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 13398630571675303015 10299344 5 18335141990086160240 10319926 262 18202273706709535313 10580692 12 18412546522097562953 10677351 14 18187644738687861804 11135926 11 18261383408790504599 11315181 36 18408887335259000273 11524674 6 17060617802815521247 117089 54 17901112138030356931 11963148 33 18334566911795065522 11991303 11 14996294655329357778 12107183 9 18339084779355969249 12166972 35 18410576223130924552 12236239 1 18342459248501246600 12422481 6 17846500343911140903 12516196 113 18410573972921014824 13685833 64 18333452032509650632 13782708 43 16950834805229567722 14251764 18 18409450284479120516 14849402 71 18336834198970617588 14856354 85 18201721760720633125 14933364 13 18411983541994766744 15021287 119 18186807989069989605 15183329 4 18261385654815313446 15352257 5 18335138700225847938 15361156 5 17967823755755618165 15728490 51 18412544336480961684 1577012 14 18335706074059147788 16110190 28 18413671318434895415 17780758 139 18342457033094473049 18608769 82 18409727357425634672 20028762 73 18411980273952416126 21130935 74 18412258416419192050 21236236 1 18410574002932979847 21267235 1 18335422306365881596 21814621 53 17346319224671063914 23516275 137 18196676019719483458 23522609 53 18044123235541925012 23559900 14 17896038913193699433 23569943 247 17605546657230288178 24771293 8 18337103575483086084 249057 3 18409730639150069861 335507 130 18411142458554310062 3383291 50 18041283278764492611 350125 39 18410011030913982332 397830 11 17273962709346418170 4073 2 18114187474868949242 4461854 278 18129111185175636479 504579 68 18336537283780715311 5104073 3 18272367607150291009 9831232 110 18199757947365887854 9996256 80 18408886239219329012 999808 66 17749683956383118459 > <PUBCHEM_SHAPE_MULTIPOLES> 611.59 22.91 2.88 1.02 3.27 0.45 -0.06 7.43 3.58 3.11 -0.38 -0.36 0.34 -1.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1326.457 > <PUBCHEM_SHAPE_VOLUME> 329.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022548: Estradiol-17alpha 3-D-glucuronoside
