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Showing structure for BMDB0010321 (3,17-Androstanediol glucuronide)
3034755 -OEChem-03232316373D 73 77 0 1 0 0 0 0 0999 V2000 -6.8582 2.3143 -1.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 -1.8634 -0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 -2.1291 1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3886 0.3213 1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 0.0736 -2.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 1.8078 -2.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 3.4786 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6827 1.9469 2.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 -0.5923 -0.4245 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0031 -0.0730 0.8878 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8280 1.1735 0.5505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4137 -1.8455 -0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9338 0.8925 -0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3696 -1.4367 0.9303 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3562 -0.7798 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 0.4473 -1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 0.2212 1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 1.9047 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 2.2911 -0.5412 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0336 -0.9666 2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 -2.2340 -1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6265 2.7431 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -2.5329 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -3.0643 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9696 -0.1746 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 -3.3050 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 -2.9403 -0.0798 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1793 -1.4413 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 0.0147 0.1585 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0339 0.2729 -1.2236 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5560 1.7059 -1.3316 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4346 2.0710 -0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7565 1.6983 1.1839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6580 0.2123 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 -0.8410 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 1.9086 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -0.5688 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 -1.6562 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 -0.9740 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 1.2632 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 0.2183 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 0.4898 2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 1.0883 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8949 2.5399 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 1.2025 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 2.9874 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -0.6617 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 -1.7833 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -1.3401 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -2.6051 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6176 2.5961 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 3.8128 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -2.1759 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 -3.4152 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -3.4000 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6524 -3.9270 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -2.8482 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7189 -0.3251 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 -1.1499 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5109 0.1157 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 -4.2654 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 -3.4387 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -3.8063 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 1.9714 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 0.5634 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 -0.4355 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 2.4132 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4113 1.5784 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 2.3194 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 0.6835 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 2.7392 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1815 3.6927 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5723 1.7014 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 64 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 28 2 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 30 1 0 0 0 0 5 70 1 0 0 0 0 6 31 1 0 0 0 0 6 71 1 0 0 0 0 7 32 1 0 0 0 0 7 72 1 0 0 0 0 8 33 1 0 0 0 0 8 73 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3034755 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 70 43 91 4 74 10 21 54 18 20 6 76 69 68 17 75 80 39 81 73 3 88 30 61 67 92 2 95 27 83 15 57 47 79 62 93 34 41 7 28 35 5 56 51 12 65 77 9 60 45 48 16 8 33 89 24 37 64 25 29 26 53 38 23 46 71 11 78 19 72 50 52 32 58 42 63 49 82 44 13 66 36 94 22 31 85 55 90 40 84 59 86 87 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 19 0.28 2 -0.43 27 0.28 28 0.66 29 0.34 3 -0.57 30 0.28 31 0.28 32 0.28 33 0.56 4 -0.56 5 -0.68 6 -0.68 64 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 73 0.4 8 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 5 11 13 18 19 22 rings 6 12 14 21 23 26 27 rings 6 4 29 30 31 32 33 rings 6 9 10 11 13 15 16 rings 6 9 10 12 14 17 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 13 > <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> 002E4E8300000001 > <PUBCHEM_MMFF94_ENERGY> 106.4944 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.442 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 13912596105215697161 10498660 4 18202009867005594466 10622 236 12534253822210775132 10673678 19 18341890749871987655 10928967 22 10231763262325391052 10937287 8 18341612633280556446 11112241 14 18187367619282690293 11135609 12 8142089728474598622 11505856 67 17755603863714276902 117089 54 8862676745295849784 11720765 8 17416418554704856118 12166972 35 17913202066592311162 12422481 6 17603860074933264828 12633257 1 15864352510264394694 12788726 201 17560523902119262281 131258 38 8213269916001268232 13383661 66 13684293678565417357 13911852 28 8790877476433733593 14251764 30 9655576318286583621 14251764 75 18411705395507057736 14790565 3 18199186179627842153 14848178 5 9295287201240039895 14950920 106 14707198938036343468 15064981 113 17345768498854281692 15163728 17 18341058466334691710 15510800 12 11599711892120371540 15513586 35 16955078069282251020 15575132 122 18198630019342807106 15840311 113 18266181618079576589 16728300 4 10809346638013518529 17349148 13 13407661896310160323 18393751 57 18040157297616481299 20715895 44 18340480058825204762 20982279 24 14131264827236699664 21033648 144 18334565833077019447 21033648 29 16443342023373901479 22122407 14 18045791091875904185 23559900 14 15142389909782305451 245318 6 18336273387572448964 2748736 6 18408599292570769604 2838139 119 18410854339146998302 34797466 226 15194698174814271243 376196 1 18411704279143043450 3862424 121 14188713286756980133 3886686 26 12110277693159188545 392239 28 16081084879340298461 42767 28 16702311143535661140 44317340 157 18271251513012214507 469060 322 17974020740365051882 474 4 18336830788497039531 484985 159 9294196511469984027 50009960 94 10014717381874313108 508180 173 17836104272797827734 5104073 3 18040431092263778547 550186 72 18411983594404883737 56633871 153 12179842797189447233 57724786 102 17967255304175521662 58260988 393 18117000085858991067 6034566 193 18337402629032289533 6036956 94 17399517217517397956 6371009 1 18128253389984496322 7288768 16 18040437732267159851 9849439 229 18334857259766884296 > <PUBCHEM_SHAPE_MULTIPOLES> 632.17 15.6 3.91 2.08 0.84 0.56 0.06 -18.25 2.03 1.54 0.06 0.89 -0.42 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1346.177 > <PUBCHEM_SHAPE_VOLUME> 345.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010321 (3,17-Androstanediol glucuronide)
