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Showing structure for CHEM035444: Taurochenodeoxycholate-3-sulfate
44263374 -OEChem-03232313283D 83 86 0 1 0 0 0 0 0999 V2000 -5.8228 -3.0435 -1.2680 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 -3.1041 0.2270 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 2.9918 -2.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 -1.4717 1.9723 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0694 -2.7415 -2.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2272 -4.0505 -0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6100 -3.1757 -2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4789 1.6183 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2418 -3.8874 1.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 -3.8767 -0.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 -2.6688 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2783 -0.3139 -1.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 2.0172 0.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5064 0.8373 0.9442 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9741 0.9298 1.3898 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8899 0.9344 0.1211 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4154 1.0404 0.5023 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4367 1.6544 -0.1265 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7909 -0.1321 1.4672 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9188 1.9312 -1.2392 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4253 1.9883 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -0.1787 2.3889 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5720 0.7751 2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 1.1559 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 -0.2037 2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3502 0.9819 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8814 -1.5001 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 3.4096 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 2.7399 -0.6382 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7268 2.3929 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8018 -1.4656 -0.4598 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3807 -0.3740 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 2.4133 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 2.8988 -2.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 1.1186 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 0.8643 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6268 -0.8009 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7526 -1.7042 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 -0.0934 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 1.8768 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 -0.0373 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 0.7819 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8020 0.0658 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 0.9927 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 1.8431 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 3.0008 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 0.0139 3.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 -0.2216 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 1.4838 2.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 1.9285 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 0.2907 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0918 0.6517 3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 -1.0988 3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0901 1.7591 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 1.2155 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 -1.8408 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2448 -2.2497 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0531 4.2158 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 3.5179 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 3.6143 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 3.7071 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 2.5704 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7736 2.4300 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 3.2391 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8285 -1.2854 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0830 -0.3183 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -0.5881 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 2.8598 -2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -2.1020 2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 2.4244 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4598 3.2383 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 1.9787 -2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 3.2167 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5113 3.7004 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 1.1644 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 0.2447 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8358 -2.2895 -3.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6459 -0.8721 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3058 0.0524 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8939 -1.3397 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5046 -1.1648 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7785 -2.0786 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0210 -3.4724 2.4099 H 0 0 0 0 0 0 0 0 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 1 31 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 2 11 2 0 0 0 0 2 38 1 0 0 0 0 3 20 1 0 0 0 0 3 68 1 0 0 0 0 4 22 1 0 0 0 0 4 69 1 0 0 0 0 5 77 1 0 0 0 0 8 36 2 0 0 0 0 9 83 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 78 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 17 30 1 0 0 0 0 18 24 1 0 0 0 0 18 29 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 32 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 31 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 35 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 36 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 37 38 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44263374 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 53 25 17 49 4 37 36 38 23 33 39 16 43 12 57 34 7 27 30 44 31 47 42 2 40 19 56 9 15 21 29 50 10 20 24 35 41 46 22 14 54 51 18 45 11 28 48 52 8 26 6 1 3 55 13 32 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 1.38 10 -0.65 11 -0.65 12 -0.73 2 1.38 20 0.28 22 0.28 3 -0.68 31 0.11 35 0.06 36 0.57 37 0.3 38 0.11 4 -0.68 5 -0.68 6 -0.65 68 0.4 69 0.4 7 -0.65 77 0.5 78 0.37 8 -0.57 83 0.5 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 10 acceptor 1 11 acceptor 1 12 donor 1 3 acceptor 1 3 donor 1 34 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 5 6 7 anion 4 2 9 10 11 anion 5 13 14 18 23 24 rings 6 13 14 15 16 20 21 rings 6 15 16 17 19 22 25 rings 6 17 19 26 27 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <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> 2 > <PUBCHEM_CONFORMER_ID> 02A367CE00000005 > <PUBCHEM_MMFF94_ENERGY> 114.5708 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.657 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 13470683725165569608 10693767 8 18334289899008709186 11135926 11 16660355987237851048 12120059 9 18266718286589705224 1361 4 18411136931633000614 13782708 43 18412263939335677620 14068700 675 18340485569790575984 14415361 349 18337117860480697774 14904525 67 7925915868108382550 15183329 4 16588026814418588640 15361156 5 18113908125742924053 16067689 391 17895763889563959458 16994733 274 11458419167820701428 18603816 31 18412823560520223839 19958102 18 17603872187241887330 20567600 247 18412265051694887880 20691028 202 8790878567619255422 21585483 132 18410284839833629162 23559900 14 17967822660523406208 23569914 152 17826485813443969087 23569943 247 18336827476950518090 25025965 108 18117828907890667154 2838139 119 11746944217351774286 32027 91 18260838111373962728 3504750 166 18269841929978030905 4169191 19 10375864165434381514 4173938 188 18343014499023465370 42767 39 18408597072520739402 437795 139 17846781849021238915 531348 171 18411139117645045821 5719381 36 18410289199383384982 9555976 147 17702960144439845944 9980921 52 18342162359267278086 > <PUBCHEM_SHAPE_MULTIPOLES> 731.92 21.66 4.9 2.19 29.66 3.98 -0.31 26 4.9 2.46 1.69 -2.58 0.25 -3.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 1499.901 > <PUBCHEM_SHAPE_VOLUME> 424.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM035444: Taurochenodeoxycholate-3-sulfate
