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Showing structure for FDB012593 (Methylarbutin)
380510 -OEChem-10012103133D 38 39 0 1 0 0 0 0 0999 V2000 -0.9975 -0.4593 -0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6695 1.3951 0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 -1.4497 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.5912 -0.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 1.7817 -1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 -3.1742 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -0.5547 0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 0.7610 0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4183 -0.6554 -0.0447 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2575 1.5785 0.0449 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0432 -1.2971 0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9608 0.8189 0.3231 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9285 -2.6463 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 1.0569 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 0.7738 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 0.8039 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 0.2314 1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 0.2613 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9247 -0.0250 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 -0.7919 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 0.7203 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 -0.6265 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 2.5742 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 -1.4588 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 0.6802 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0461 -2.5442 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 -3.3598 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4006 0.8346 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2153 -1.4861 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1794 0.9374 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -2.5281 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 0.9833 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 1.0254 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 0.0141 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 0.0871 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 0.1405 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -1.5350 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8927 -1.2139 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 28 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 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 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 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 19 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 380510 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 152 101 40 172 3 176 133 224 118 193 197 202 122 174 58 151 169 47 220 79 110 210 104 102 141 49 89 142 154 146 191 14 124 190 59 35 94 208 48 218 97 120 127 221 54 138 80 181 126 75 99 50 160 28 188 105 185 215 136 18 51 117 196 121 82 29 72 157 129 5 119 204 22 182 205 32 93 76 67 219 109 113 78 134 112 198 147 162 9 71 73 4 70 36 195 180 66 132 85 37 55 209 223 13 206 156 8 155 84 163 187 65 12 74 171 128 144 115 159 167 183 189 186 194 175 43 212 61 68 63 177 31 6 24 168 207 166 158 108 10 170 123 92 39 173 60 62 30 216 21 165 52 161 178 106 201 11 41 46 56 20 15 19 98 16 96 135 87 149 17 26 131 103 45 111 107 222 77 91 86 199 44 139 23 33 203 116 25 130 88 179 34 1 38 27 53 42 200 100 184 140 81 125 192 214 225 148 145 90 57 69 213 211 137 143 226 95 7 83 153 150 217 164 114 64 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.28 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.36 5 -0.68 6 -0.68 7 -0.36 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 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 6 1 8 9 10 11 12 rings 6 14 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0005CE5E00000002 > <PUBCHEM_MMFF94_ENERGY> 73.1069 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.042 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17203894067550528584 10616163 171 18409450310423354962 11045977 3 17917424346436059552 11046707 91 18334857220885598200 12236239 1 17821732728120389148 12346177 29 18129933585332833511 12500047 106 18341605997571317060 12507557 5 13542452172924215864 12553582 1 18188759660578888178 12633257 1 17916599750657887115 13167823 11 18259987080836454516 13402501 40 18201728318972729078 13862211 1 18268993262564358631 14115302 16 18412269436872646052 14251751 93 18040712524453735324 14386348 63 17917998273977638614 15042514 8 18266463281829165107 15375358 24 17632297873860010220 16752209 62 18263343902589068215 17804303 29 18342176686855514760 200 152 16225765211692084768 20279233 1 17489310784651059508 20600515 1 18201728335994589272 20645477 70 14418127362928763064 20681677 155 18334296470276991224 21267235 1 18335147522241654891 21618674 57 17489590026292002506 21634736 98 17969504986338390068 23175994 123 17418375779195342760 23402539 116 18201994409149601949 23559900 14 18273210915953304736 23598291 2 17676777542925159652 26918003 58 17489586749205822008 465052 167 17969800750998505043 5104073 3 18411423950610949592 5385378 56 18126014767520858569 559249 180 18261388906400858298 58051976 100 18187364328625351180 59755656 215 18341048536913511751 602551 16 18413102888319404058 81228 2 18051117392298470907 90525 40 18186795851212394257 9709674 26 18057315300262140682 > <PUBCHEM_SHAPE_MULTIPOLES> 370.51 10.2 2.28 1.08 7.91 1.74 -0.04 1.51 -0.14 -2.38 0.36 0.71 -0.24 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.403 > <PUBCHEM_SHAPE_VOLUME> 208 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012593 (Methylarbutin)
