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Showing structure for BMDB0000514 (Allochenodeoxycholic acid)
53477701 -OEChem-03232313173D 68 71 0 1 0 0 0 0 0999 V2000 -1.5158 2.5469 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0142 0.5314 2.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0733 1.3058 1.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4811 0.7310 -0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 0.6198 -0.3518 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1059 -0.7461 -0.5173 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0774 0.5874 -0.7518 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8094 -0.4576 0.1586 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3505 -0.5371 -0.1625 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5419 -0.3387 -0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9369 0.9032 -0.0133 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4223 -1.7390 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 -1.8338 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 1.9775 -0.6724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3391 1.5916 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 1.0295 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 1.9142 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0779 -1.4496 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -1.3032 -1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6503 -1.3329 -0.4194 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4663 0.9486 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 -1.1163 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 -1.4110 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1684 0.0082 0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0473 -0.6796 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 -2.4773 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4076 0.0200 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 0.7072 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.8931 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 0.2690 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -0.0861 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -0.1420 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 1.2331 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -2.7445 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 -1.4369 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -2.4774 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -2.3489 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 2.6482 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 1.6202 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 2.6123 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 0.9451 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.7292 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 2.9068 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 1.6628 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 -1.1496 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 -2.4917 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -2.3144 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 -1.3841 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -0.6829 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -1.7687 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8100 1.9749 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7504 0.6981 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 -2.1641 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6415 -1.0949 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 -0.5717 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0287 -2.0076 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9185 -1.8931 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2423 -0.0070 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1365 0.0222 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 -1.4525 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 3.4333 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -3.1944 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 -3.0470 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -2.1228 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4898 -0.0602 2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 -0.7175 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 0.7792 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9463 1.7510 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 61 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 7 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 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 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 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 16 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 59 1 0 0 0 0 25 60 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> 53477701 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 16 20 4 25 9 5 14 22 18 8 11 23 10 24 6 17 2 13 3 12 15 19 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 14 0.28 2 -0.68 24 0.28 27 0.06 28 0.66 3 -0.65 4 -0.57 61 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 15 16 rings 6 5 6 7 8 12 13 rings 6 7 8 9 11 14 17 rings 6 9 11 18 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0330014500000001 > <PUBCHEM_MMFF94_ENERGY> 95.9834 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.043 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18334853948832610440 106641 1 17846221086044804947 10693767 8 8141822568724820752 10906281 52 18340222859267414710 11578080 2 17559386075209401850 12035758 1 18334861631721851528 12166972 35 16081375175873971804 12236239 1 18060421300420478623 12403259 415 18271244924321178084 12516196 113 18408887334641613868 12596602 18 17676480623567513688 12838862 33 18261379037093474381 13073987 5 18187363173511348162 13140716 1 18190747637583944451 13668630 136 13767923516484776464 13782708 43 13767932312213938048 14251764 18 17458347468140388670 14341114 176 18336551520953839774 14849402 71 18190184666820864308 15196674 1 18261393278355760343 15338160 23 17632025134953003209 17349148 13 17022914419053028167 17980427 23 18343015640203131596 1813 80 16226051042393362230 19377110 9 18260551108673731960 21033648 29 17774706663477469778 21130935 74 18342743983432553267 21267235 1 18261123936677563127 21637258 2 14634866457495911072 22122407 14 16773803644341368730 22224240 67 18131068250972774911 23402539 116 18410571795040208791 23559900 14 18335135418665332861 24771293 8 18198332044098881236 3004659 81 17676216771031522534 335352 9 18260833688068759829 3383291 50 17749393688796476618 34797466 226 17561366171597900516 350125 39 18334580156961801956 392239 28 18409453596014989689 4058900 60 13470419854727010541 4093350 32 17489596623762877718 4340502 62 18333730213515626698 5104073 3 18263921038866954602 542803 24 15410894054882422966 59682541 35 18336265747157809064 59755656 520 15195282027835673364 67856867 119 18041847323654693700 7226269 152 18413387635560164377 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 16.36 2.22 1.38 14.33 0.08 0.09 1.93 7.9 -0.3 0 -0.03 0.03 0.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 1158.355 > <PUBCHEM_SHAPE_VOLUME> 310.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000514 (Allochenodeoxycholic acid)
