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Showing structure for FDB021634 (4-Hydroxybenzoic acid glucoside)
3320872 -OEChem-10012103303D 37 38 0 1 0 0 0 0 0999 V2000 -1.2795 -0.4304 -0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9705 1.2871 0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 -1.5678 0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 1.6420 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 1.8204 -1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -3.1322 -0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3854 -0.6977 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7526 -0.6200 -0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 0.6705 0.6669 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6764 -0.7123 0.0114 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5734 1.5475 0.1604 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2742 -1.3240 0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2437 0.8135 0.3309 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1602 -2.6309 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 1.1374 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 0.9644 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 0.8027 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 0.4507 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 0.2891 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 0.1131 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -0.4231 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 0.5733 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 -0.6354 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5666 2.5181 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 -1.5356 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 0.6218 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 -2.4764 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 -3.3844 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6688 0.6898 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 -1.6472 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 1.0061 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -2.4510 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.2254 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 0.9496 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 0.3208 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 0.0429 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 -1.0582 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 29 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 21 1 0 0 0 0 7 37 1 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3320872 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 126 118 138 176 112 36 57 160 191 6 87 146 90 71 3 149 159 67 101 123 180 154 130 155 79 60 139 113 148 127 80 42 47 165 172 1 93 30 56 64 81 96 66 117 131 11 161 185 150 19 145 14 188 51 157 38 110 76 156 100 122 27 143 50 187 35 137 73 190 121 94 61 40 98 72 83 34 59 125 166 8 179 189 75 68 144 52 174 28 23 116 78 182 32 167 70 24 5 196 46 115 186 169 7 102 103 181 48 74 97 43 132 192 4 136 140 120 16 164 194 193 170 54 104 33 65 12 62 128 168 22 44 111 178 55 108 49 109 134 45 29 105 124 82 84 18 88 99 95 63 9 162 89 184 106 85 151 135 31 133 158 147 129 20 171 107 142 86 53 163 141 21 69 77 183 195 177 39 41 119 15 114 17 37 26 10 13 175 91 58 25 152 153 92 173 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.09 21 0.63 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 4 -0.36 5 -0.68 6 -0.68 7 -0.65 8 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 2 acceptor 1 2 donor 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 8 acceptor 3 7 8 21 anion 6 1 9 10 11 12 13 rings 6 15 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 0032AC2800000002 > <PUBCHEM_MMFF94_ENERGY> 69.9119 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.252 > <PUBCHEM_SHAPE_FINGERPRINT> 11045977 3 17846493751737454744 11046707 91 18334292067561239016 12236239 1 17822014198464665296 12346177 29 18201710799615947095 12500047 106 18340760455860179828 12507557 5 13758063108653887576 12553582 1 18261098716661080650 12633257 1 17916882333846897419 13167823 11 18259987080799544236 13402501 40 18130517348814309742 13551218 46 18262799562381261906 13862211 1 18269557316366566567 14115302 16 18412833490506100860 14251751 93 18113614543252977116 14386348 63 17775290460637610468 15042514 8 18266745856359675539 15375358 24 17418096516020988716 15537594 2 18041280985230285234 16752209 62 18336248124996650839 17804303 29 18342459265675756729 1813 80 17603308129202884150 18186145 218 15357980096413816632 200 152 16877664547883626560 20279233 1 17489874833989527548 20600515 1 18130796641721085712 20645477 70 15213298574620035536 20681677 155 18334577945095504776 21267235 1 18335430101109337155 23402539 116 18131063818983367221 235170 7 13334731293907250714 23559900 14 18201437004452594992 23598291 2 17749396987315236308 23728640 28 18341050808745632243 26918003 58 17561083592134288120 351380 3 18040433287619424106 465052 167 17970363705283829851 5104073 3 18339367460500955497 5281201 14 12540693679152256906 5385378 56 18126578821301934979 559249 180 18260824860982778730 58051976 100 18259704501625965437 5924683 9 17559945687983945903 59755656 215 18341612590721000927 602551 16 18342172289368068882 > <PUBCHEM_SHAPE_MULTIPOLES> 385.22 10.91 2.23 1.14 7.43 1.6 0.01 1.82 -1.49 -2.57 0.44 0.88 -0.15 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 812.714 > <PUBCHEM_SHAPE_VOLUME> 213 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021634 (4-Hydroxybenzoic acid glucoside)
