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Showing structure for BMDB0000637 (Chenodeoxycholic acid glycine conjugate)
22833540 -OEChem-10221912013D 75 78 0 1 0 0 0 0 0999 V2000 2.9964 3.0917 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4024 -0.0714 -1.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0697 1.3900 -0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4727 -1.0073 -1.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3510 0.2087 -1.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2853 -0.3063 0.6419 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 0.9182 0.7412 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2642 -0.3620 0.7572 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5852 0.7083 0.1367 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2206 -0.5856 0.7163 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7278 -0.8144 0.3028 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0494 0.0691 0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5559 0.4689 0.5948 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9205 -1.5202 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -1.8333 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 1.9303 0.4144 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3283 1.9935 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 1.5754 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 1.7163 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 -1.2203 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -0.7824 2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -0.6391 0.4530 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0376 0.3551 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 -1.9683 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 -0.7389 -1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3101 -0.5775 -1.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5984 0.1476 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -2.0355 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8925 -0.5164 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1224 0.3125 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6006 0.2606 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2409 -0.1671 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 1.2616 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 0.6069 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -0.4395 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 -0.0695 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 0.6433 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -1.2796 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -2.4449 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 -2.5069 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 -2.4170 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 2.1480 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 2.9952 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 2.0080 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 2.0897 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 1.8243 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 1.6796 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 2.6043 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 -2.3143 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 -0.8585 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -1.7350 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 -0.9137 2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -0.0235 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -0.7521 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6161 -0.0220 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4561 1.3518 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 -1.7231 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7414 -2.9065 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 -2.1780 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3522 -1.4340 -2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9089 0.2109 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6168 -1.5649 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6326 0.2908 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 1.1469 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 3.8405 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 -2.5647 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 -2.6844 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -1.9943 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1657 0.0054 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0419 -1.4851 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8638 -0.6746 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2233 -1.2101 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2254 -0.0828 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5264 1.3520 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9112 -1.2709 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 65 1 0 0 0 0 2 26 1 0 0 0 0 2 69 1 0 0 0 0 3 30 2 0 0 0 0 4 32 1 0 0 0 0 4 75 1 0 0 0 0 5 32 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 72 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 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 20 25 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 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 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22833540 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 63 12 120 90 131 25 132 19 66 103 126 118 58 16 39 108 121 70 85 96 7 62 23 115 124 73 22 106 56 37 46 107 64 50 69 49 74 54 99 31 24 117 17 35 9 76 128 60 67 112 53 109 82 65 83 55 68 105 33 89 97 75 20 130 101 38 93 41 40 78 42 122 5 59 111 36 129 48 30 125 52 26 28 4 15 11 116 87 91 3 47 114 110 51 84 104 77 113 92 27 44 2 8 94 80 100 32 102 95 29 61 57 88 6 71 81 79 127 18 119 98 14 86 72 123 13 43 10 21 34 45 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 16 0.28 2 -0.68 26 0.28 29 0.06 3 -0.57 30 0.57 31 0.36 32 0.66 4 -0.65 5 -0.57 6 -0.73 65 0.4 69 0.4 72 0.37 75 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 32 anion 5 7 8 12 17 18 rings 6 11 13 20 23 25 26 rings 6 7 8 9 10 14 15 rings 6 9 10 11 13 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 015C698400000001 > <PUBCHEM_MMFF94_ENERGY> 111.8234 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.247 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 14490191614044328879 10299344 5 18060416920318298887 10625338 86 15792006758860659111 11135609 127 17987793155054726448 11181472 205 15358243880900029981 11386260 185 18411697729376063069 11534866 41 13110966426521324085 12592606 108 17989207053565639151 13533116 47 15626231165636815846 13617811 41 17312824870563103588 14117953 113 18272661147095993270 14118638 360 18040993987194507473 14170010 4 18409448102625288840 14251757 52 14996284725543991839 14251764 18 18411135823552322923 14251764 46 16056880235410413205 15183329 4 18342178856219947419 15247644 1 15769777948570400319 15301273 46 16660358178477682131 15439362 3 17753060672224605628 15461852 350 17346598578619504843 15840311 113 17704067434411682712 15849732 13 18202563982295521527 16728433 281 17097194045462909917 1754911 235 18413103958203981005 18335252 114 18341610443036957529 21057603 130 16559028265426178254 21267235 1 18412833481631180481 21792934 111 18335688434649237688 221357 26 18413112736927476440 23559900 14 18339923831297591448 23576562 1 18189063164321430759 249057 3 18413390959775063551 255183 451 18056486037084509574 3004659 81 18341897398576067168 335352 9 18411421721617426060 350125 39 18408323255006656080 3633792 109 18272374148917777929 4073 2 17823141283624200938 439807 62 18040434374330539538 59682541 35 8646767807718056717 59755656 215 18335704923155111522 6081469 158 17676204646101670142 9663363 56 18410292515640813312 > <PUBCHEM_SHAPE_MULTIPOLES> 624.22 27.1 2 1.33 58.93 0.71 0.16 -1.87 12.35 -2.08 -0.09 -0.86 -0.43 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1299.226 > <PUBCHEM_SHAPE_VOLUME> 351.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000637 (Chenodeoxycholic acid glycine conjugate)
