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Showing structure for BMDB0002640 (N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)
21252317 -OEChem-03232313293D 80 83 0 1 0 0 0 0 0999 V2000 -3.9127 3.6353 0.0887 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 -1.7904 1.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 2.3267 0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2585 -0.5180 2.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 4.8130 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0266 3.9832 -1.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1059 3.3993 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 1.3308 0.8354 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8429 -1.2191 1.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6574 0.1308 1.6051 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 0.0979 -0.5589 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.6292 -1.0500 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8736 0.4892 -0.9352 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2090 0.0471 -0.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6793 -1.3125 -0.8530 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0886 -1.7991 -0.3271 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4902 0.0039 -0.3928 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2057 -1.9373 -0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1357 -0.6525 -0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5874 -2.4167 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 1.1171 -0.4653 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1760 1.6739 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 1.5034 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6433 0.6736 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0447 -2.2342 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 -0.9242 -2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -0.4831 -0.9029 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5198 -1.0205 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -3.0060 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4139 -2.6362 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4838 -1.5680 1.5283 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0239 0.1912 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -2.0028 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 -0.2346 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 0.4976 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0220 0.6295 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6009 -0.1591 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 0.8322 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -0.0560 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 -1.1185 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 -0.1757 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -2.7544 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 -0.4769 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -3.2385 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 -2.8645 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4168 1.3262 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5461 2.6397 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 1.6323 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 1.8140 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 2.1056 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 0.6408 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 1.4004 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 -1.4276 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -3.0877 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -1.7875 -2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -1.1295 -3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -0.0601 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 -0.2488 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1727 -0.1391 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9886 -1.7700 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 -3.8668 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5119 -2.7390 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 -3.3555 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2960 -2.8558 2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7410 -3.5689 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4672 -1.9888 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 -2.6606 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 -0.0212 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 1.2797 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -2.3810 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 -2.3058 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 -2.5648 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3059 -0.9012 3.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 -0.0421 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5716 -1.2994 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 4.5670 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7922 -0.6157 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8762 1.6633 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7224 0.5927 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2408 -1.7155 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 18 1 0 0 0 0 2 67 1 0 0 0 0 3 21 1 0 0 0 0 4 31 1 0 0 0 0 4 73 1 0 0 0 0 5 76 1 0 0 0 0 8 35 2 0 0 0 0 9 37 1 0 0 0 0 9 80 1 0 0 0 0 10 37 2 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 77 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 19 28 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 36 37 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21252317 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 109 90 75 53 56 47 73 54 96 44 111 113 80 94 99 69 55 71 116 79 85 33 63 115 51 59 82 68 89 84 83 110 10 62 112 100 49 97 106 67 42 78 60 25 64 104 121 70 58 117 9 76 102 87 18 29 81 50 88 95 93 20 120 21 114 35 52 91 86 17 119 34 26 57 66 118 13 108 15 46 61 65 30 19 39 101 11 40 103 48 45 37 27 36 74 105 98 28 24 43 38 77 14 41 32 107 72 22 23 7 12 16 31 6 92 5 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 1.67 10 -0.57 11 -0.73 18 0.28 2 -0.68 21 0.28 3 -0.46 31 0.28 34 0.06 35 0.57 36 0.36 37 0.66 4 -0.68 5 -0.68 6 -0.65 67 0.4 7 -0.65 73 0.4 76 0.5 77 0.37 8 -0.57 80 0.5 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 10 acceptor 1 11 donor 1 2 acceptor 1 2 donor 1 33 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 9 10 37 anion 4 1 5 6 7 anion 5 12 13 17 22 23 rings 6 12 13 14 15 18 20 rings 6 14 15 16 19 21 24 rings 6 16 19 25 28 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 014448DD00000001 > <PUBCHEM_MMFF94_ENERGY> 119.8752 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.596 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18340487863545587870 10050765 1 18268994185639312910 100830 39 18412823569221532308 10290309 65 18130514019871965630 10369192 42 16773804692455806613 10411042 1 18125155198510355823 10930396 42 18412265060754665187 11135926 11 18336255812978503678 12104220 1 18259989296912978971 12539745 222 17676204693604637007 12664476 115 17918269866055571800 12741549 16 17749393724400348141 12788726 201 18192739876224856333 13140716 1 18266475372414843207 13383668 251 17273960505838102626 13540713 4 18057060012017792479 13811026 1 18342174458331847812 14150022 121 18410014333759910765 14400156 162 18187370951670507747 14856354 85 18269843162997493175 15021287 119 17095246912757905380 18603816 31 13479135748019806449 19611394 137 18336270153572929520 21756936 100 18272643528681267636 21927370 108 17821734952671128637 23576562 1 10879696698872513362 249057 25 17676501557343850116 2747138 104 18336275642472425338 3383291 50 18187368791513896250 3418910 222 18189352301942745692 392239 28 18189915256649322675 4073 2 18338804403146646094 4616759 239 18260552238049749499 484989 97 8069733088342421262 5104073 3 18335985255634059586 58902169 19 12391510902234758808 6201320 215 18272366422150786920 9896288 288 18408606942070755515 9953998 17 18130792278075906779 > <PUBCHEM_SHAPE_MULTIPOLES> 707.49 24.59 3.88 1.57 77.53 4.85 0.24 -2.12 14.01 -9.15 0.29 -0.62 -0.64 0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 1463.442 > <PUBCHEM_SHAPE_VOLUME> 405.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002640 (N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)
