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Showing structure for BMDB0000348 (3b,12a-Dihydroxy-5a-cholanoic acid)
5283835 -OEChem-09232116203D 68 71 0 1 0 0 0 0 0999 V2000 -0.7545 1.6371 1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 0.1758 1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7321 -0.1699 2.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4166 -0.7087 0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 0.2582 -0.8628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3875 -0.9655 -0.2366 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1202 -0.9923 -0.5185 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7644 0.3100 0.0577 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3263 0.3318 -0.1448 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5568 -0.0834 -0.4537 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4960 1.5436 -0.2556 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0353 1.5874 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -0.9631 0.5161 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2360 -2.1520 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -2.2486 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -1.5998 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -2.2399 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 1.5528 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 0.3279 -2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 0.7289 -1.1248 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4331 -1.0109 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 0.4239 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 1.5195 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0260 0.2134 1.1981 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0402 0.2451 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 2.2223 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 0.3053 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5673 -0.2490 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 -0.9176 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -1.0309 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 0.2834 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 0.0443 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 2.4553 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 2.4535 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 1.7609 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 -0.9462 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -2.9979 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 -2.5057 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -3.1466 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 -2.3321 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 -1.8112 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 -2.0896 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 -3.1186 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 -2.3464 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 1.5934 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 2.4899 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 1.2336 -2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 0.3488 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -0.5238 -2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 0.5802 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -1.9147 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -1.0984 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 1.3818 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 0.3508 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -0.3656 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 1.6853 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 2.3597 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8002 0.1743 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 1.8328 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8169 0.8542 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2181 -0.7787 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 2.4485 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 2.6541 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 2.7686 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7560 -0.6541 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 -0.3000 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1629 1.3406 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6019 -0.5246 2.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 59 1 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 21 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 23 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 25 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283835 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 1 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 11 0.28 2 -0.68 24 0.28 27 0.06 28 0.66 3 -0.65 4 -0.57 59 0.4 65 0.4 68 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 14 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 13 15 17 rings 6 9 13 18 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 00509FFB00000003 > <PUBCHEM_MMFF94_ENERGY> 96.2023 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.042 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18259983803417835080 10693767 8 10809610545909571152 10906281 52 17703517687218968172 11578080 2 17344614075030168818 11646440 116 18413671313913334584 12035758 1 18334857233801960499 12236239 1 17418369194851988278 12403814 3 17676756613380396541 12596602 18 17775289374174817963 12788726 201 17274537629247223040 13073987 5 18338232657026433825 13140716 1 18267864080378926556 13533116 47 17988641853292330998 13540713 4 18119806906888862471 13782708 43 16805323271160651395 14028597 1 17845939541399208427 14251764 18 17989203780905937551 14341114 176 18410012126140835165 14849402 71 17845087544632027401 15048467 5 15051733096669114409 15188451 53 16153429467614902379 1813 80 16877946014159140005 18222031 100 13479137895229381143 18785283 64 18114750463509146941 21267235 1 18409732816466198526 21424621 283 15841561751808202171 21623969 137 18334016081705635675 21637258 2 15430035478733140427 21781051 124 17968394389627357322 22122407 14 16845014631579527875 22149856 69 18265351555308605297 23402539 116 18130208455156115268 23559900 14 18271513278774374400 23576562 1 10591457522063098531 23845131 108 17474955324737966993 3178227 256 18408889550676154736 335352 9 18411971474043753766 34934 24 18201709674366242070 350125 39 18410847777397299676 3545911 37 18412256230053601478 3680242 22 18411971460842327818 392239 28 18412263943598645899 4093350 32 16845576388276072718 4340502 62 18409450284373677454 465052 167 17168150056500558517 5104073 3 18190740839030341569 59682541 35 18335139838312911249 59755656 215 18340200805285693454 6009941 240 17676762068706773949 7226269 152 17775280543532237769 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 16.29 2.07 1.55 6.95 0.35 0.1 -0.35 9.95 -0.76 -0.2 1.63 -0.18 0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1158.097 > <PUBCHEM_SHAPE_VOLUME> 309.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000348 (3b,12a-Dihydroxy-5a-cholanoic acid)
