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Showing structure for FDB093695 (Enterolactone 3'-glucuronide)
156960850 -OEChem-12272223203D 60 63 0 1 0 0 0 0 0999 V2000 4.1910 2.3542 -1.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 1.2264 1.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 -0.5094 2.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2257 -1.0755 -0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -2.3446 0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 1.3015 -1.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7015 1.4592 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 3.6541 -1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 3.7433 0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 -2.8010 -2.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 0.9531 -1.2905 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3701 0.7792 -0.1624 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7740 2.2762 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 1.3915 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 -0.1816 -2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -0.5476 -0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2261 -0.9520 0.8799 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9911 0.9727 -0.5662 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5654 1.5361 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 -0.1765 1.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6485 1.6239 -0.2586 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0845 0.4459 1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -1.3987 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 0.4100 1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 -0.4751 2.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -0.4033 2.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 3.1057 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.5385 -2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -2.3859 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -1.3243 3.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -1.2884 3.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 -2.6654 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 -3.5127 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 -3.6525 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3217 1.0210 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -0.2600 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 2.3569 -2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 3.1280 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 1.6978 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3515 2.3242 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 0.1469 -3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 -0.4566 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 -0.9801 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 -0.8026 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7763 1.3623 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 -0.4817 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 1.4201 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 1.1095 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -0.3874 3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7133 -0.7236 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 -2.4991 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 0.9692 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 -0.7707 -2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 -2.3062 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 -2.0162 4.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -1.9504 4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 -4.2830 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -4.5347 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 4.6276 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 -3.6443 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 50 1 0 0 0 0 5 17 1 0 0 0 0 5 51 1 0 0 0 0 6 18 1 0 0 0 0 6 52 1 0 0 0 0 7 19 2 0 0 0 0 8 27 1 0 0 0 0 8 59 1 0 0 0 0 9 27 2 0 0 0 0 10 32 1 0 0 0 0 10 60 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 23 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 30 2 0 0 0 0 26 31 2 0 0 0 0 26 49 1 0 0 0 0 28 32 1 0 0 0 0 28 53 1 0 0 0 0 29 33 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 156960850 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 79 161 48 109 68 32 54 144 203 24 121 81 176 192 65 10 29 200 112 30 142 163 165 220 138 83 159 148 120 223 62 108 204 134 151 185 18 171 186 147 102 167 179 77 82 35 106 143 168 221 73 172 181 60 69 214 194 201 177 85 21 22 31 146 137 51 89 152 216 107 202 96 19 188 129 209 189 44 141 80 67 95 154 64 158 52 42 193 50 74 206 175 191 162 195 132 97 90 98 105 53 224 198 124 100 104 196 157 180 156 46 122 86 208 153 40 118 219 70 55 114 182 217 197 184 8 87 218 28 160 127 190 56 12 43 215 36 199 99 140 128 125 115 94 71 11 155 91 135 88 75 139 212 34 173 136 93 131 166 116 103 37 26 45 9 150 66 113 187 16 57 92 38 78 59 110 178 49 111 20 27 126 119 13 5 145 205 7 41 72 133 123 101 25 210 164 222 33 39 47 117 213 2 61 130 211 17 58 63 207 3 169 183 149 23 4 6 15 174 170 76 14 84 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.43 10 -0.53 12 0.06 13 0.28 14 0.14 15 0.14 16 0.28 17 0.28 18 0.28 19 0.66 2 -0.56 20 0.56 21 0.34 22 -0.14 23 -0.14 24 -0.15 25 0.08 26 -0.15 27 0.66 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 4 -0.68 48 0.15 49 0.15 5 -0.68 50 0.4 51 0.4 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.5 6 -0.68 60 0.45 7 -0.57 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 27 anion 5 1 11 12 13 19 rings 6 2 16 17 18 20 21 rings 6 22 24 25 26 30 31 rings 6 23 28 29 32 33 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> -1 > <PUBCHEM_CONFORMER_ID> 095B085200000001 > <PUBCHEM_MMFF94_ENERGY> 91.2717 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.41 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 17275112712324759216 11578080 2 17986976063153651681 11582403 64 18115587192073531644 12107698 1 18260272927588868474 12156800 1 17769900735957989662 12160290 23 14538247036044698648 12166972 35 17698729107953768103 12788726 201 18408595968819853689 13383661 66 14757821728915782141 13402501 40 16700896196614130614 13617811 41 18272078414966818213 13642711 20 17463119494375413573 13726171 33 18339088176380032633 13947920 24 17985837149142681680 14040221 97 16697225014091037248 14114207 22 17051568645719985674 14468879 13 18336565840675394077 15274700 242 15241932386627050785 15324884 4 17769354352331564107 15840311 113 16372112332233540125 15975801 100 18200300121818179572 20764821 26 18058162817922244529 21857420 4 14798097355243190597 21860390 5 17824811261761831306 238 59 17560507413823747031 3052486 1 17984688172260331342 35225 105 16265110213268953474 354706 132 17130455525689926952 4066623 53 16247979409817794813 4112364 45 17170378625786122205 44802255 64 18051437329224126916 469060 322 17692280807037573902 513532 50 17385722448303045711 550186 7 17462885230080381508 563151 248 18262496153998087664 5951187 136 17753879520450059485 86090 222 17058352924832155231 > <PUBCHEM_SHAPE_MULTIPOLES> 641.01 8.31 4.13 3.57 2.37 0.54 2.94 -5.54 -2.95 1.21 -2.53 -2.22 1.1 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 1384.882 > <PUBCHEM_SHAPE_VOLUME> 348.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093695 (Enterolactone 3'-glucuronide)
