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Showing structure for FDB093675 (Catechin 4'-glucuronide)
71260071 -OEChem-12282204113D 55 58 0 1 0 0 0 0 0999 V2000 -3.4960 -0.4767 -0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 1.7649 -0.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4904 0.4802 -0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -0.3838 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 2.5302 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6202 -2.1051 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 3.3076 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 -3.7768 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -2.8501 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 1.2591 -2.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6632 0.7482 0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 -3.7872 -0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2180 0.2351 0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2010 1.2480 -0.1409 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8041 -1.1976 0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7751 0.8509 0.2419 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3459 -1.4393 0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6510 0.9647 0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5219 1.9921 -0.1323 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9913 1.7293 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 1.1791 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 0.2667 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 -2.7354 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -0.6929 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 1.5714 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 1.1229 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 1.4317 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 1.3189 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 1.6279 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6415 -0.1555 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 -2.0527 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 -1.5140 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 -2.4620 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 0.3551 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 1.3543 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9777 -1.3994 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 0.9167 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 -1.4504 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 1.0488 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 1.9301 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 2.0939 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 2.3046 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3892 0.4022 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3972 2.4576 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4707 -1.9429 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 0.9149 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 1.4829 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 1.8423 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8011 -2.7897 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 3.9265 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9858 -1.8413 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 -4.6379 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 1.0755 -3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5099 0.2732 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4048 -4.2998 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 6 15 1 0 0 0 0 6 45 1 0 0 0 0 7 19 1 0 0 0 0 7 50 1 0 0 0 0 8 23 1 0 0 0 0 8 52 1 0 0 0 0 9 23 2 0 0 0 0 10 28 1 0 0 0 0 10 53 1 0 0 0 0 11 30 1 0 0 0 0 11 54 1 0 0 0 0 12 33 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 30 2 0 0 0 0 24 31 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 29 48 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 32 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71260071 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 91 78 105 117 45 90 106 86 14 13 109 21 20 81 43 96 95 9 89 111 69 29 102 101 39 114 118 6 2 23 97 51 113 31 76 71 57 5 12 98 24 79 67 116 27 59 18 99 8 82 16 34 121 25 83 66 63 123 56 17 84 122 68 119 62 11 28 115 4 26 80 15 54 49 48 72 44 87 19 40 46 108 3 104 35 38 53 65 75 94 37 7 50 61 120 93 10 107 92 100 42 60 85 74 30 112 36 103 110 70 64 88 58 77 52 22 41 32 47 33 73 55 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.56 17 0.34 18 0.42 19 0.28 2 -0.36 20 0.14 21 -0.14 22 -0.14 23 0.66 24 0.08 25 0.08 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.08 4 -0.36 43 0.4 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.4 51 0.15 52 0.5 53 0.45 54 0.45 55 0.45 6 -0.68 7 -0.68 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 23 anion 6 1 13 14 15 16 17 rings 6 21 25 26 27 28 29 rings 6 22 24 30 31 32 33 rings 6 4 18 19 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 27 > <PUBCHEM_CONFORMER_ID> 043F57A700000001 > <PUBCHEM_MMFF94_ENERGY> 101.011 > <PUBCHEM_FEATURE_SELFOVERLAP> 106.746 > <PUBCHEM_SHAPE_FINGERPRINT> 10391435 84 18335975458628670970 11135609 12 18412536622777804914 11135609 99 18341892945154534358 11331351 85 17967817137058561117 11524674 6 17418091018795250975 11578080 2 13325751527094004003 117089 54 17827368988229559107 11756154 67 18196378009983332974 12107183 9 18341338773533874665 12236239 1 17917427571978123832 12633046 712 18341602772251955437 1361 4 18410575072464570458 13690498 29 18041276573845282524 13782708 43 18113897126832507704 14251751 18 18409732854725044534 14420673 8 18410577271429706307 14556957 393 14273738400130111854 15183329 4 18261108560715489427 15230672 131 18191299369383586171 15352257 5 18410011022677365202 15361156 5 18040726878308648892 15799311 1 18339094742830230476 18608769 82 18410006668097335904 19841028 212 18265895762336522370 21033648 29 14333143952880213441 21623969 137 17989489598036757390 23516275 137 18119831121978567386 23522609 53 18118717381525318804 23559900 14 18412256250827513353 23569943 247 17678451953020894714 3004659 81 18334292076267205504 4073 2 18188775071142871722 439807 62 18410013221573987914 46194498 28 17821447959410516220 465052 167 18272934908295784580 5104073 3 15912463840138956824 6437827 68 18412825785034110979 7970288 3 18194964029371447874 8863177 126 18412542128667330818 999808 66 18186813491339626331 > <PUBCHEM_SHAPE_MULTIPOLES> 608.69 21.04 3.69 1.01 3.64 2.86 0.33 10.6 -1.46 0.08 -0.08 -0.47 -0.37 0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 1330.427 > <PUBCHEM_SHAPE_VOLUME> 325.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093675 (Catechin 4'-glucuronide)
