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Showing structure for BMDB0000376 (3b,7a,12a-Trihydroxy-5a-Cholanoic acid)
5283875 -OEChem-03232311463D 69 72 0 1 0 0 0 0 0999 V2000 -0.8298 1.4553 1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -2.5519 0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4163 0.1675 0.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8098 -0.6227 2.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4774 -0.7587 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 0.4895 -0.8059 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4408 -0.8264 -0.4170 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0704 -0.7985 -0.6945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7083 0.3840 0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2678 0.4721 -0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6159 0.0693 -0.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5679 1.6367 0.0420 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9618 1.7275 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 -0.9148 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2801 -1.9094 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -2.1430 -0.3786 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7194 -1.3676 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -2.0627 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 1.5365 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 0.8538 -2.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 0.9882 -0.9936 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4122 -0.9286 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 0.8671 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 1.5285 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0043 0.1457 1.1205 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0998 0.4159 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 2.4043 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 0.1869 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6360 -0.4447 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -0.9830 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -0.6214 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 0.1690 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 -0.0012 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 2.6099 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 2.4755 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 2.1047 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1049 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -2.8705 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -2.0668 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 -2.9294 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 -1.3925 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3433 -1.9947 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 -1.9486 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -3.0083 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 1.3629 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 2.5438 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 0.9432 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 0.1111 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 1.8167 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6883 1.0479 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -1.9081 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7766 -0.8052 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 1.8876 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 0.8426 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 0.2075 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 1.9004 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 2.2404 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -0.1210 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 2.2258 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 1.1008 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2686 -0.5238 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 -1.8269 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 2.4130 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 2.9675 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4491 2.9728 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7773 0.8490 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5504 -0.5026 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 1.1378 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6790 -1.0291 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 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 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 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 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 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 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283875 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 1 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 12 0.28 16 0.28 2 -0.68 25 0.28 28 0.06 29 0.66 3 -0.68 4 -0.65 5 -0.57 59 0.4 62 0.4 66 0.4 69 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 29 anion 5 6 7 11 15 17 rings 6 10 14 19 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <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> 0050A02300000003 > <PUBCHEM_MMFF94_ENERGY> 102.7174 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.192 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18334292097773657776 10693767 8 11314294075281898344 10906281 52 17418102065066117708 11578080 2 17389359542773473652 11646440 116 18343584044733460832 11963148 33 17676202498486901275 12035758 1 18408040736273316675 12107698 1 16008747992142790364 12236239 1 17132110238743251702 12596602 18 17988649575674944339 12730499 353 18411421683448614566 12788726 201 16988560148036147288 12892183 10 18335422310212599205 13140716 1 18196930191466896380 13782708 43 17022621953239293603 14028597 1 17703795781977478163 14251764 18 17632574981150334565 14849402 71 17703224156448926161 15188451 53 16588308310975299403 15196674 1 18341883122157607302 15238133 3 15697996310339394203 17349148 13 13623533407140762092 1813 80 17240486883795593893 18608769 82 18337673112982266650 18785283 64 18189340237141974133 20028762 73 13334730241239609664 21267235 1 18340772550867854742 21424621 283 15123520190041679475 21623969 137 18407762534230646403 21637258 2 16008748030887100891 21781051 124 18114761386080420114 22149856 69 18339380582316705745 23402539 116 17988626537575817924 23559900 14 18130211745275422912 23576562 1 10663517319382404001 29717793 49 11891332036681881066 3178227 256 18410859879776474136 335352 9 18342448250033864318 34934 24 18130495392814313774 350125 39 18412819197382389004 3545911 37 18343015584747993956 3680242 22 18341600513393946274 392239 28 18413389852026870843 4093350 32 16486978371726788438 4340502 62 18335140890437668291 465052 167 17385445440234273404 5104073 3 18265333906955780497 59682541 35 18337672013712901201 59755656 215 18342453700252605822 6009941 240 17968372343681461717 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 16.01 2.19 1.54 8.47 0.38 0.08 -0.05 8.94 -0.75 -0.1 1.43 -0.08 0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 1190.885 > <PUBCHEM_SHAPE_VOLUME> 316.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000376 (3b,7a,12a-Trihydroxy-5a-Cholanoic acid)
