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Showing structure for BMDB0010365 (3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide)
53480455 -OEChem-03232317193D 71 75 0 1 0 0 0 0 0999 V2000 2.2977 -0.4714 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9162 2.0109 -1.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6484 -0.7115 0.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 1.1892 2.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 2.3079 -0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3624 2.6277 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7225 0.5969 -2.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -1.1869 -0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 -0.3668 -0.4863 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1972 -1.3971 -0.3474 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3959 -0.4827 0.6985 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4754 0.5860 0.5048 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5266 -1.1508 1.0425 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2507 0.3823 -0.8132 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0856 -0.3794 -1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 -0.3397 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -1.3030 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 0.5943 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 -1.1472 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5655 0.7664 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -2.0095 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 -2.8508 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3083 1.4527 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -1.9647 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 -1.7911 0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5467 1.7246 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0014 -0.9548 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 -0.4371 1.1011 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5467 0.9148 1.8153 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8830 2.0502 0.8451 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9785 0.2791 -0.5854 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1284 1.6669 0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2880 -0.2052 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 0.6344 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8705 -1.4692 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9518 1.5568 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 -0.1023 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -0.1093 -2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -1.3883 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 0.6889 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 -0.5212 2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -2.3338 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -1.0910 3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 0.4639 -2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8999 1.6260 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 -0.0813 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 -1.3828 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 -0.1840 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 1.1987 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -1.7492 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -3.0709 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -3.0377 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -3.5931 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 -3.0827 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -1.6499 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 -3.0254 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -2.5282 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5811 1.5100 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2940 2.7674 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 -1.8211 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5444 -0.9851 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7511 -1.0981 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 -1.2016 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 0.8474 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 2.9864 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 0.2537 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9916 1.6799 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 2.0489 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 2.4798 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 2.4362 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5829 0.2965 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 23 2 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 68 1 0 0 0 0 5 30 1 0 0 0 0 5 69 1 0 0 0 0 6 32 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 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 13 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53480455 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 31 50 43 25 2 37 22 45 44 12 21 39 24 23 14 27 42 47 4 30 32 48 20 41 11 29 19 49 53 46 26 55 17 28 3 36 16 9 18 38 34 52 13 6 54 8 40 5 51 35 15 7 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.56 14 0.06 2 -0.57 23 0.45 25 0.28 26 0.06 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 68 0.4 69 0.4 7 -0.65 70 0.4 71 0.5 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 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 14 20 23 26 rings 6 10 13 19 21 24 25 rings 6 3 28 29 30 31 32 rings 6 9 10 11 13 16 17 rings 6 9 11 12 14 15 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 03300C0700000001 > <PUBCHEM_MMFF94_ENERGY> 102.771 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.507 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 15719397230505732207 10670039 82 17275104990385128209 10674148 151 16153717518883037950 10763959 59 18408324393310061644 11578080 2 18260557714376093091 11828532 37 14691706862445961117 11991303 11 18059572537779542263 12120059 20 11315183532785496753 12166972 35 17632294622337847297 12516196 113 10809343330118177303 12596602 18 13767922412193085708 13690498 29 16342275056704639807 13782708 43 11743839157675729581 14020679 6 16153714266226731353 14251751 18 12679457599305735020 14341114 328 14345791678210754738 14840074 17 18412542107298528813 14848178 5 10735882797818732756 14951699 99 16877949351412200900 15064981 194 17917715734344884621 15183329 4 16630530626469818524 15510800 12 10951768624673034404 17857418 61 11097855181547065399 17980427 23 16805609196051067511 18335252 114 18201152165967651052 19377110 9 12324242771825146662 1979834 28 13984655906624417841 19958102 18 15554452881168211309 2026 5 12103845640363343685 20567600 247 9871744685485164989 20775438 99 14402891541322700749 21033648 29 18040715922252869072 21223535 225 17987515922804148969 21315764 119 16415482627297074244 21637258 2 10159691387636806603 21781051 124 16701737276081601719 22122407 14 18410019809953834049 23559900 14 14764050281861855635 2838139 119 18412544292972301253 3004659 81 16128650825762478950 3388396 114 15768931440750253464 4058900 60 18271814467271639851 4173938 77 18337115673593939509 474 4 18272646831891068739 504579 68 17346306078208960477 5718773 13 11887411161897537532 57724786 102 18262522601768607212 59682541 52 17418376870227357558 6086070 43 18273494593937151322 6608658 132 17417540124815432617 9689198 14 17022915553467531660 > <PUBCHEM_SHAPE_MULTIPOLES> 632.17 18.16 2.42 2.11 3.14 0.13 0.34 10.19 -7.16 0.78 -0.1 -0.45 0.16 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1351.669 > <PUBCHEM_SHAPE_VOLUME> 345.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010365 (3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide)
