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Showing structure for FDB009907 (Monoglyceride citrate)
3033853 -OEChem-09042104363D 32 31 0 1 0 0 0 0 0999 V2000 -1.8609 0.0884 1.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 0.8566 -0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -2.0983 -0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 0.6690 -1.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 2.4411 0.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -1.8000 1.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 -0.3379 -1.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -1.5619 -0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 1.0694 0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 -0.3584 0.3367 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9584 0.8217 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -0.9560 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 1.4833 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -1.4787 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 0.5987 -0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5963 1.3912 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 0.0405 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -0.8687 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 1.6182 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 0.5119 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -1.4264 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -1.7341 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 1.0373 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 2.4349 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 1.3507 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 -0.6430 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -1.3482 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 -0.9950 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 -2.8098 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 0.3170 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 0.3059 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -1.1636 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 17 1 0 0 0 0 7 31 1 0 0 0 0 8 18 1 0 0 0 0 8 32 1 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3033853 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 205 46 162 230 192 219 237 233 261 14 7 154 38 173 13 238 22 126 136 228 263 183 159 61 5 232 111 165 43 212 32 84 209 10 206 208 245 187 12 58 48 153 64 37 130 123 27 107 119 260 241 94 8 146 139 273 91 11 194 278 267 202 279 216 44 55 225 184 234 17 120 129 93 274 168 33 47 29 16 132 131 121 170 101 287 102 80 164 288 62 20 15 265 90 204 41 266 50 2 108 222 75 271 277 53 36 250 193 145 70 79 66 95 255 25 109 73 6 18 68 286 157 181 85 71 115 74 229 3 24 19 179 76 144 82 4 174 124 113 30 236 34 155 63 276 57 189 26 140 92 134 151 39 35 118 284 247 221 283 97 253 149 86 42 235 28 51 191 31 203 135 201 87 195 117 152 262 60 248 116 239 282 256 257 198 78 40 72 59 88 280 264 268 81 89 137 269 103 186 96 83 177 199 99 180 158 105 52 167 77 275 106 125 69 148 207 141 188 128 200 227 21 49 196 251 223 213 175 171 244 226 54 104 210 67 150 242 65 100 166 114 272 254 259 215 270 23 190 214 98 246 252 163 56 169 112 220 285 258 143 45 185 217 178 240 281 243 127 160 249 138 218 231 224 211 182 110 161 156 176 122 142 197 133 172 147 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.68 10 0.34 11 0.06 12 0.06 13 0.66 14 0.66 15 0.28 16 0.28 17 0.66 18 0.28 2 -0.43 26 0.4 29 0.5 3 -0.65 30 0.4 31 0.5 32 0.4 4 -0.68 5 -0.57 6 -0.57 7 -0.65 8 -0.68 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 3 3 6 14 anion 3 7 9 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 002E4AFD00000001 > <PUBCHEM_MMFF94_ENERGY> 26.846 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.118 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18343297072319839359 11458722 379 18335702698035011050 12553582 1 18268450034778591536 12592029 89 18201726154229986479 12670545 2 17895183382037231466 13464514 151 18189046500476237989 13549 16 18335416889415342569 13571099 22 18335421287683321844 14115302 16 18113907082730074172 15099037 51 18261107482625995676 15163728 17 15359083864554351471 15342168 16 7925626722103121022 15375358 24 18267862959920113064 15848700 24 18273210906994026876 15848702 151 17845658040536661887 16752209 62 18336263440676150080 17834072 14 17704072931827019532 17834072 8 18260261936704131423 18186145 218 18341334499751088945 200 152 17846777412113930068 20279233 1 18337672022672399272 20523700 14 18115034125092962260 20645476 183 17240768453256290186 20645477 70 18410012148143231406 20832881 197 18342175548747359721 21069387 34 17059789925703238188 22713019 99 18343299296927918607 23402539 116 17988637471781844548 23559900 14 18337672031484107232 23566358 2 17979632330149085861 25 1 18334009493447122163 3286 77 17060330812894794306 69090 78 18271518784009811910 9882013 296 9943809988545959485 > <PUBCHEM_SHAPE_MULTIPOLES> 317.61 8.34 2.01 1.2 1.62 0.08 -0.04 0.77 3.32 0.8 -0.41 -0.36 0.11 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 626.589 > <PUBCHEM_SHAPE_VOLUME> 187.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009907 (Monoglyceride citrate)
