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Showing structure for BMDB0010351 (11-beta-hydroxyandrosterone-3-glucuronide)
53480452 -OEChem-03232315463D 72 76 0 1 0 0 0 0 0999 V2000 3.8041 0.4332 2.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 -0.2628 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0844 2.2858 -0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3644 -0.6712 -0.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 2.4721 0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1404 3.3167 -0.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3003 1.5072 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8425 -1.1225 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -2.2517 -1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 -0.0112 0.4041 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3818 -0.7604 1.0634 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5623 -0.9955 -0.3555 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6316 -0.1566 -1.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6507 -1.5340 -0.0836 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4960 0.6572 -0.0851 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3756 1.0006 1.3123 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7941 -1.8646 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 1.6649 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -2.5528 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 0.2668 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -0.8236 -1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 -2.1875 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 -1.7245 2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4684 1.2382 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 -0.3629 2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 -1.1702 1.0004 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6131 0.3277 -2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3587 -0.1632 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 0.2007 0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5454 1.6120 -0.2713 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9752 2.1304 -0.1145 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7011 -0.2719 -0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9975 1.1017 -0.5982 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5222 -1.3279 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 0.6258 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 -1.6662 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 0.5528 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 -0.7979 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 1.8063 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 -1.2444 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 -2.6296 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 2.2433 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 2.3901 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -3.3279 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -3.0693 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 0.7826 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 1.0421 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 -1.6519 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -1.2150 -2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -3.0084 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 -2.6292 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 -1.1784 3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 -2.3998 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -2.3548 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 0.4426 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 -1.0127 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 -1.7331 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6407 -0.0269 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2954 0.8730 -3.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -0.7736 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 0.5057 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 -0.8352 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 1.1416 3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 0.2330 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 1.6332 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1769 2.4170 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 -0.3251 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9983 1.0698 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 2.4634 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9470 3.0990 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9459 0.9177 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3994 -1.8052 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 63 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 24 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 30 1 0 0 0 0 5 69 1 0 0 0 0 6 31 1 0 0 0 0 6 70 1 0 0 0 0 7 33 1 0 0 0 0 7 71 1 0 0 0 0 8 34 1 0 0 0 0 8 72 1 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53480452 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 6 10 21 2 14 15 12 3 16 22 5 7 9 11 8 13 19 17 4 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 15 0.06 16 0.28 2 -0.56 24 0.45 26 0.28 27 0.06 29 0.56 3 -0.57 30 0.28 31 0.28 32 0.34 33 0.28 34 0.66 4 -0.56 5 -0.68 6 -0.68 63 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.5 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 1 donor 1 2 acceptor 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 9 acceptor 3 8 9 34 anion 5 13 15 21 24 27 rings 6 10 11 12 14 17 19 rings 6 10 12 13 15 16 18 rings 6 11 14 20 22 25 26 rings 6 4 29 30 31 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <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> 2 > <PUBCHEM_CONFORMER_ID> 03300C0400000001 > <PUBCHEM_MMFF94_ENERGY> 111.4211 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.653 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 12901547970565122430 10591671 39 18335706069800739647 10670039 82 18334860485203382508 10693767 8 16773523166462157014 11961588 58 18260833713147889210 11991303 11 17489021681733681351 12422481 6 12757154601757746802 12596602 18 16081098103455250792 13690498 29 17703219737412823239 13782708 43 17060335232136619063 14251751 18 10952047840612257592 14347424 109 10665232579213303238 14415361 349 17702646896339487271 14420673 8 10159697993438932957 14930077 153 18197220458304771421 150020 25 18131633387639186301 15003188 100 18272936059320606964 15064986 96 13985199113436326592 15082195 135 18338811086738484900 15183329 4 17846504707434155208 15326921 28 10374502957577390315 15348495 7 7997676602569709255 15352257 5 16702299100858618711 1577012 14 17967811631067904177 15840311 113 15936128577944299006 15961568 22 18260266330693571973 16096371 109 15430034336372424248 16994733 274 17894910703227636125 17980427 23 15719685362645478066 18608769 82 18272085033110124031 19611394 137 17896332483452288251 20775438 99 14835246963027538900 21033648 29 18338234968510091072 21344244 181 16128384795968252622 22122407 14 17386304193539828140 221357 26 17775850099171571616 22393880 68 17988920080835889950 23516275 100 18192703673282367412 23559900 14 17632570573965269699 249057 25 17895178970514838736 2747138 104 18336832008974250715 2838139 119 18186800275134477008 3004659 81 10951763127151188866 312425 54 9151178644736315597 3472631 163 17894638088720490700 3918712 181 18261106370219754844 394071 54 15068624890208106006 397830 11 12540710226938691593 4098825 35 18340770342822316823 4258327 124 16298681580272364431 44317340 157 17203321247361301864 46194498 28 17989204880286151160 484989 97 17346041194316790166 497634 4 17703514320692446185 513532 50 18272082787016204554 53794403 172 18191024706040884252 59755656 215 18343302573951314902 6058803 2 17827059729271810515 6608658 132 18040429993258344877 > <PUBCHEM_SHAPE_MULTIPOLES> 646.88 20.8 2.58 1.86 15.05 0.66 -0.45 7.46 10.27 2.21 0.57 -2.76 -0.33 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1382.283 > <PUBCHEM_SHAPE_VOLUME> 352.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010351 (11-beta-hydroxyandrosterone-3-glucuronide)
