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Showing structure for FDB023028 (Taurolithocholic acid 3-sulfate)
440071 -OEChem-09032120303D 82 85 0 1 0 0 0 0 0999 V2000 -7.2527 -3.2640 0.5771 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1954 -1.9987 -0.6168 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 -1.8824 1.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4728 -4.1324 1.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5647 -2.9241 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3017 -3.9757 -0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 0.3224 2.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8085 -3.4223 -0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1976 -1.3166 -1.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 -2.2214 -1.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4360 0.4269 0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 1.3008 -0.4281 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0629 1.6565 0.6964 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4500 2.0372 0.1666 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0293 0.8264 -0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4779 1.1196 -1.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1927 1.0354 0.4329 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4025 1.5547 0.0075 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6127 0.0713 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 0.3172 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 2.6583 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 2.4523 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 2.1723 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 2.7217 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1137 -0.1205 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 2.4472 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 0.9450 -0.3080 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7550 0.3837 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 2.2431 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4280 -1.2697 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3443 -0.8078 0.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7110 0.6756 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -0.1577 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0585 0.6471 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 0.4499 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7056 0.2455 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 -1.2170 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 0.7643 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 2.9026 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 0.0001 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 0.0912 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3545 1.9093 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 -0.2241 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 -0.7927 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 -0.6301 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 1.0229 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 3.6755 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 2.6761 2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 1.6778 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 3.3612 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 3.0091 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 1.8035 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 3.6283 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4508 2.9488 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4798 -0.4836 -2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0554 0.1842 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 3.3252 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 2.7919 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 2.1340 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 1.8941 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4761 0.7189 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 0.0485 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4717 2.5078 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 1.9271 -3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 3.1619 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5115 -1.7182 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9113 -2.0409 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3153 -0.5090 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 1.4509 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 -0.2759 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8989 0.1754 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 -1.0789 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 -0.4252 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 -0.1795 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 1.5854 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4437 0.5363 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6917 -4.1801 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4495 0.8040 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6524 0.6882 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3624 -1.7770 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0752 -1.3035 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7485 -3.3979 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 37 1 0 0 0 0 3 31 1 0 0 0 0 4 77 1 0 0 0 0 7 35 2 0 0 0 0 8 82 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 76 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 22 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 18 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 24 1 0 0 0 0 18 28 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 30 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 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 37 80 1 0 0 0 0 37 81 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440071 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 14 11 44 23 36 41 29 26 20 21 25 16 9 6 18 38 13 34 33 45 32 2 7 22 15 10 3 30 17 43 31 12 40 24 37 19 28 8 42 35 5 4 39 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 1.67 10 -0.65 11 -0.73 2 1.38 3 -0.46 31 0.28 34 0.06 35 0.57 36 0.3 37 0.11 4 -0.68 5 -0.65 6 -0.65 7 -0.57 76 0.37 77 0.5 8 -0.68 82 0.5 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 10 acceptor 1 11 donor 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 4 5 6 anion 4 2 8 9 10 anion 5 12 13 17 21 23 rings 6 12 13 14 15 19 20 rings 6 14 15 16 18 22 24 rings 6 16 18 25 28 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 0006B70700000001 > <PUBCHEM_MMFF94_ENERGY> 98.0307 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.365 > <PUBCHEM_SHAPE_FINGERPRINT> 10258705 36 18271813393831029294 10280341 67 11095620965530847283 10533779 1 11815356875148432587 10533779 47 16845300419563661982 11135926 11 17916859119685956004 11456790 92 16487254362135699034 11578821 258 9367051269468121994 11607047 191 17914910738918961665 11672396 43 18409733963296053262 12013929 27 18261111928027813301 13782708 43 18334848459236879433 13811026 1 18341889680836457730 15183329 4 12612752398414159060 15461852 350 17749108876909257228 15554971 5 15574705864927125708 15604295 49 9150880664628203634 16067689 68 18341344374788479219 16728433 281 11314572217395733479 16994733 274 10664104454270359596 17093844 174 9655568630385002637 1754908 1 15410599377904212110 19611394 137 18272652393456739162 2026 5 18335139786774050362 20982279 24 18130801027636874262 21781051 124 18342746234796568310 21927370 108 18273498987615030697 23569917 315 18409454678790535086 23569943 247 17903072236771148426 23576562 1 12180429970900627914 2747138 104 18059852887463972720 3383291 50 18342453785308517171 45377200 153 18408324415133493466 4616759 239 16415761920879057707 4625314 4 18410290290052052372 5028188 123 18187085040404426388 54039377 194 18410293648499433679 5937810 71 11242240836852271031 636775 72 10015589406628012811 636775 8 18409452496761720542 6691757 9 15195560217679503653 999808 66 18272930539949865589 > <PUBCHEM_SHAPE_MULTIPOLES> 717.21 31.45 4 1.78 71.17 4.14 0.23 36.48 -2.86 -7.49 -1.22 -0.93 -0.32 3.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 1461.772 > <PUBCHEM_SHAPE_VOLUME> 419.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023028 (Taurolithocholic acid 3-sulfate)
