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Showing structure for CHEM040945: 13'-Carboxy-alpha-tocotrienol
53481462 -OEChem-09042100363D 75 76 0 1 0 0 0 0 0999 V2000 0.4698 -1.7031 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6987 -0.3957 1.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 1.9465 -2.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 0.6250 -2.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.5657 -0.7080 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2332 -2.2571 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -2.2790 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -2.3782 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 -1.6922 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 -1.4064 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -4.0277 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 -2.0914 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 -1.3565 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -0.7619 1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 -0.4212 2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -0.7219 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -1.8254 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 -1.6780 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -0.4418 2.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 -0.7412 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 0.2644 3.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 0.4798 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6985 -0.6638 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 1.5359 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5207 2.6552 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 3.0060 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 2.3249 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 3.2150 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 4.1941 1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 2.4670 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 2.3155 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7271 2.8500 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 1.5288 -2.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 -2.9119 -2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 -1.2243 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 -1.3431 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 -3.0622 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 -1.9392 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 -3.4339 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -4.2778 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 -4.7209 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -4.2252 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 -1.2789 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 -2.9934 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -2.6339 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 -0.9958 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 -1.6023 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -2.7090 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 0.6056 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -0.5636 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 -1.0961 3.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 0.1300 4.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 -0.1420 4.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 1.3385 3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 0.9456 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 0.1622 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 0.3153 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 -1.5498 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8014 0.2081 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4195 -0.5719 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 1.9770 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 1.0465 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 3.2441 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 1.9953 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 1.4048 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 4.0704 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 3.6416 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 4.5780 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 5.0141 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 3.9149 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 2.0134 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 3.7359 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 3.1264 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 2.0986 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 1.4372 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 57 1 0 0 0 0 3 33 1 0 0 0 0 3 75 1 0 0 0 0 4 33 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 17 20 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 2 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481462 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 62 235 211 16 190 136 258 139 199 213 102 175 73 188 92 166 22 96 185 216 31 193 164 67 150 191 241 91 215 51 142 172 196 7 225 212 132 34 203 206 252 121 219 163 184 201 131 229 236 243 2 98 157 11 114 19 83 248 86 208 48 70 161 23 178 69 80 111 204 221 129 57 145 233 186 239 247 140 79 76 228 127 81 217 105 97 109 115 138 55 118 106 210 123 63 195 99 182 255 24 143 89 100 198 14 54 12 52 108 151 160 176 30 192 180 194 125 107 38 144 66 141 53 149 103 173 3 27 43 218 25 168 249 4 246 20 183 242 251 162 156 10 181 187 61 148 85 197 82 159 133 95 153 35 60 245 254 39 49 94 232 126 259 231 209 6 47 90 230 214 40 42 234 65 78 202 257 222 223 240 171 5 101 88 137 71 119 220 75 110 205 18 120 26 46 93 32 37 130 226 158 170 135 9 50 253 189 122 87 104 17 224 15 112 41 237 116 84 64 147 45 165 21 207 256 174 72 74 250 179 33 152 13 238 29 58 68 134 28 59 128 244 167 36 154 200 169 77 44 124 227 155 146 177 8 113 117 56 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.36 10 0.08 12 0.14 13 -0.14 14 -0.14 15 -0.14 16 0.08 17 -0.29 18 0.14 19 0.14 2 -0.53 20 -0.28 21 0.14 22 0.14 23 0.14 24 0.14 25 -0.29 26 -0.28 27 0.14 28 0.14 29 0.14 3 -0.65 30 -0.29 31 -0.12 32 0.14 33 0.71 4 -0.57 45 0.15 5 0.28 57 0.45 63 0.15 71 0.15 75 0.5 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 donor 1 23 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 3 3 4 33 anion 4 20 22 24 25 hydrophobe 4 26 27 28 30 hydrophobe 6 1 5 6 8 9 10 rings 6 9 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 9 > <PUBCHEM_CONFORMER_ID> 03300FF600000001 > <PUBCHEM_MMFF94_ENERGY> 76.4643 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.99 > <PUBCHEM_SHAPE_FINGERPRINT> 10708813 3 17983021347239923660 107951 10 17386276597862975373 11578080 2 18123198900614245147 12156800 1 17190597750808320912 12422481 6 18262817240978193009 12539773 59 17414436413631946422 13402501 40 18334295340384360460 13615921 28 17060057103023938624 14068700 675 15963998255434367796 14840074 17 18266198264860534428 17492 54 18119511164004641524 20764821 26 18339928117395338764 21033648 144 18269270335130844086 21857420 4 14870965349638632732 23419403 2 18334868173447874341 3380486 145 18195545708769333826 3493558 16 18056505884048425777 4112364 45 17772782462305207193 437795 51 18045780088333475685 469060 322 18409175402092885334 5081480 168 17201101201026911462 508706 21 18040712580172330516 56638632 10 18202568380073605048 > <PUBCHEM_SHAPE_MULTIPOLES> 655.65 9.6 4.92 2.75 11.03 2.2 1.07 -0.91 -0.47 1.78 -1.12 -3.79 0.8 2.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1342.679 > <PUBCHEM_SHAPE_VOLUME> 380.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM040945: 13'-Carboxy-alpha-tocotrienol
