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Showing structure for CHEM026984: Maclurin 3-C-glucoside
75169766 -OEChem-09042104473D 50 52 0 1 0 0 0 0 0999 V2000 2.5071 -0.3359 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -1.0167 1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 -1.9246 2.5602 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -2.9732 0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -1.1147 -3.5008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -0.2730 -0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 3.2567 1.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 3.9947 0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 1.9190 -1.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2387 -2.4961 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -3.0491 1.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -1.1257 1.3863 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6810 -0.2218 1.4574 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9090 -2.0031 0.1293 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5528 0.5628 0.1407 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6962 -1.1277 -1.1142 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3420 1.4748 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 -1.9515 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 1.0074 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 2.7830 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 1.8482 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 3.6237 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 3.1564 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 1.3614 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 0.1947 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 -0.6183 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -0.0827 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.7091 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -1.1733 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -1.9864 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 0.4484 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -0.4952 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -2.5586 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 1.1837 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -0.4401 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -2.3563 -2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 -2.7698 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -0.4239 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 -1.3236 3.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 -3.4761 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 4.6434 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -1.6607 -4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 -0.3534 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 4.1800 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 4.8564 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 -0.4098 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 0.5406 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 -1.3768 2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -2.1537 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 -3.0852 2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 18 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 23 1 0 0 0 0 8 45 1 0 0 0 0 9 24 2 0 0 0 0 10 28 1 0 0 0 0 10 49 1 0 0 0 0 11 30 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 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 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75169766 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 209 84 54 235 20 165 52 73 146 282 32 144 290 176 85 159 99 265 187 204 94 270 186 91 153 245 13 17 261 145 171 169 134 105 237 188 183 223 126 16 50 90 189 5 277 114 191 241 155 140 53 67 252 107 213 232 93 12 271 24 110 36 239 25 229 254 267 88 142 263 164 66 184 269 172 101 82 234 72 14 251 185 226 259 133 127 149 221 214 103 166 275 137 147 117 196 112 116 113 60 218 64 130 279 148 34 215 106 111 181 250 230 228 222 192 260 286 98 256 246 51 1 220 273 141 120 132 74 70 236 281 201 43 56 217 49 190 244 248 150 231 83 210 119 219 227 109 182 285 11 42 143 238 136 268 86 2 104 173 125 207 122 28 63 96 44 216 45 79 249 123 283 284 27 291 58 195 87 289 168 167 158 124 288 274 131 177 157 174 163 194 3 97 208 160 264 76 121 30 77 202 200 95 108 100 59 280 255 225 10 92 37 224 180 161 46 156 247 152 197 240 175 80 212 21 199 23 41 253 272 102 135 7 258 26 179 257 115 129 211 154 57 243 242 68 62 118 278 89 69 193 287 205 29 178 38 198 75 9 71 47 128 162 276 35 138 22 8 81 31 4 139 206 40 170 203 33 15 78 18 55 262 65 266 151 39 233 48 19 61 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.42 16 0.28 17 -0.14 18 0.28 19 0.08 2 -0.68 20 0.08 21 0.09 22 -0.15 23 0.08 24 0.4 25 0.09 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 0.08 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.4 43 0.45 44 0.45 45 0.45 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.45 6 -0.53 7 -0.53 8 -0.53 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 17 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 284 > <PUBCHEM_CONFORMER_ID> 047AFFE600000006 > <PUBCHEM_MMFF94_ENERGY> 99.0566 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.393 > <PUBCHEM_SHAPE_FINGERPRINT> 10928967 22 18336555979389063931 114674 6 17972037204445642435 12363563 72 18409726257576182395 12549972 3 16913963674649716866 12553582 1 18337684043884986179 12596599 1 18271814492719034627 12633257 1 18340778048542135857 12714826 92 18187090503375882317 12788726 201 18118132376729436705 13140716 1 18411130321283238857 13631057 29 18260839180883707038 14863182 85 18048600618424799364 14932701 244 12253620143651192051 15664445 248 17605845934651657845 1813 80 18272097101435378599 20028762 73 17262160736180605679 20775530 9 18333735740742507947 21365058 27 16916220130814644828 21756936 100 13397190263504887314 22440779 20 16912888416818253558 23559900 14 17968359243603765629 25222932 49 17973719474157980731 255183 313 17550356963480728224 3737641 26 18340221789604585189 44317340 157 8141546587205966611 463206 1 18261385702561607835 5309563 4 18339920532118882633 6669772 16 17909272721894965708 7288768 16 15618030221458397881 86090 222 17462297047073082923 9709674 26 18115291393581530793 > <PUBCHEM_SHAPE_MULTIPOLES> 552.82 9.78 4.38 2.12 4.87 3.28 0.81 -10.68 0.28 0.89 -0.63 -2 -1.51 1.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 1207.341 > <PUBCHEM_SHAPE_VOLUME> 296.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026984: Maclurin 3-C-glucoside
