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Showing structure for BMDB0010359 (17-hydroxyandrostane-3-glucuronide)
53480454 -OEChem-03232316213D 73 77 0 1 0 0 0 0 0999 V2000 -7.6148 -1.7556 -0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 0.0929 0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 0.4756 0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 -2.3338 1.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 -3.2958 -1.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 -1.4004 -0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 1.4414 -2.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4459 1.9998 -0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 -0.0638 0.5373 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3890 0.8622 -0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3740 0.7161 1.2312 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4756 0.0170 -1.0789 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4343 -0.6377 -0.0639 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5082 1.3556 0.0984 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4532 -0.8677 1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6174 -1.5945 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 1.5573 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 0.6758 -2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 2.2946 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 -1.3313 -1.0479 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4628 -0.2617 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6153 -0.2876 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 2.0482 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 1.7806 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1990 0.3636 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 0.3861 2.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 1.0885 1.4511 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4490 -0.3469 1.0693 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6588 -1.8154 0.6811 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9247 -1.9470 -0.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7008 0.4161 -0.8238 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0359 -1.0005 -1.2866 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8112 1.3684 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.8208 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 1.6492 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9549 -0.7833 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 0.5360 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.6254 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 -0.2112 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2025 -2.4057 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2577 -2.0724 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 2.2730 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 0.8160 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 0.8028 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7422 1.6644 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 2.6950 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 3.1583 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 -2.2185 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 -0.6786 2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 -1.1126 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6578 -0.7827 -3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5594 0.2546 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 2.4124 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 2.9250 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4384 1.3110 3.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 2.4015 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 2.4657 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8562 -0.1719 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5341 0.9846 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8320 1.0449 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 1.1083 3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -0.3967 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 1.6835 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1788 -2.0962 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 -0.2841 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 -2.4219 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -1.6969 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 0.7943 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -1.0508 -2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -2.2808 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 -3.3396 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 -2.3235 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7471 2.0625 -2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 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 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 70 1 0 0 0 0 5 30 1 0 0 0 0 5 71 1 0 0 0 0 6 32 1 0 0 0 0 6 72 1 0 0 0 0 7 33 1 0 0 0 0 7 73 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 14 19 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 19 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 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 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 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53480454 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 18 21 22 5 6 9 13 17 7 8 2 12 4 11 15 16 3 14 10 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 2 -0.56 20 0.28 27 0.28 28 0.56 29 0.28 3 -0.56 30 0.28 31 0.34 32 0.28 33 0.66 4 -0.68 5 -0.68 6 -0.68 64 0.4 7 -0.65 70 0.4 71 0.4 72 0.4 73 0.5 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <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 33 anion 5 12 13 18 20 22 rings 6 11 14 21 23 26 27 rings 6 3 28 29 30 31 32 rings 6 9 10 11 14 17 19 rings 6 9 10 12 13 15 16 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> 03300C0600000001 > <PUBCHEM_MMFF94_ENERGY> 109.2659 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.574 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 13326861032487925041 10622 236 17913208655246352554 10692045 39 9727363432437769868 10928967 22 16558460886443765286 11399510 152 10446769496934723220 117089 54 16270827528058085526 11763715 3 17845673485677428336 11961588 58 16298101008168387121 11991303 11 17770225955789423593 12120059 20 17415544665518481078 12422481 6 13902188192746213561 12596602 18 14979945982687279115 12925494 130 12174526598524432003 13150687 139 18270132314066679044 13533116 47 17274814809224722649 13782708 43 17917416649743921191 14341114 176 12607402208733742642 14347332 77 18131068195438919585 14347424 109 12031785868739357886 14840074 17 18059858367931601247 14955137 171 14405186183440269867 15001296 14 16773217604570176558 15082195 135 17822294617285895876 15183329 4 17821444642961961851 15348495 7 11383822792580365007 15352257 5 18343581845989831951 15537594 2 17704069603443617414 15575132 122 15141226682556929439 16994733 274 13334723614964382183 17134984 74 18272646900368075862 1813 80 16988839475777285512 18393751 57 10953737765011151345 19958102 18 17749388122650495051 20511986 3 15357966893578399067 20715895 44 15502374547763720380 21298829 104 14851603267320502374 21792934 111 13110977444298853667 22122407 14 11169919355090075094 23516275 100 16806170007216479892 23522609 53 17630637628292736112 23559900 14 18189053251838150105 24771750 20 17026583674039108989 2748736 6 13695586650577487455 2838139 119 11818988595860040063 3117164 225 12607395611415984361 312425 54 11815890163154919124 34797466 226 17967820456756114788 3610482 184 18266195949710580033 3886686 26 14689237174530324519 392239 28 9943527444808402047 397830 11 9367053502423230957 44317340 157 16588587491896005945 44880168 125 14189578503201649316 46194498 28 18334568087840060101 474113 269 14332829540554138773 5104073 3 12391514195673041814 513202 73 17275103912722967689 54039377 194 17274831199759077358 6058803 2 17770241379337924928 6608658 132 16154265001778246189 > <PUBCHEM_SHAPE_MULTIPOLES> 632.17 18.94 2.41 2.26 0.49 0.8 0.04 7.58 -10.21 -2.41 -0.2 0.28 -0.45 -0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 1345.721 > <PUBCHEM_SHAPE_VOLUME> 346.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010359 (17-hydroxyandrostane-3-glucuronide)
