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Showing structure for FDB093522 (caffeoyl hexose)
157010305 -OEChem-12282203163D 42 43 0 1 0 0 0 0 0999 V2000 -3.0154 -1.0032 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 3.1441 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 1.7282 -0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 1.0487 1.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 -0.3616 -1.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 -2.4973 -0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 -2.1673 0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 0.1899 1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9719 0.7535 -0.8728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 1.8514 -0.2461 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2737 1.0992 0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7593 1.0787 0.1189 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2404 -0.3574 -0.2467 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8530 -0.3595 -0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3797 -1.1733 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -1.1541 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 -0.6674 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 -0.8771 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 -0.4491 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 -0.3284 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -0.1666 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 0.0747 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 0.2366 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7094 0.3573 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 2.0044 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 1.1477 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 1.6184 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3418 -0.4045 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2903 -1.2178 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3567 -0.7590 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 3.5867 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3988 1.6965 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 0.7569 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -1.2800 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -0.0992 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0264 -2.9997 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -1.4059 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 -0.5469 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -0.2666 -2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 0.4496 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 -0.0452 2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 0.9047 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 15 1 0 0 0 0 6 36 1 0 0 0 0 7 16 2 0 0 0 0 8 22 1 0 0 0 0 8 41 1 0 0 0 0 9 24 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157010305 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 108 206 116 111 140 184 101 83 138 36 17 6 70 29 164 82 72 65 32 167 186 2 158 41 129 4 161 74 24 7 120 88 207 84 91 16 123 156 198 9 50 155 23 182 157 205 93 61 180 99 159 47 124 34 45 62 197 170 190 115 27 68 11 213 35 43 191 176 137 21 203 75 151 142 5 55 132 181 211 33 210 100 112 152 192 51 19 44 119 14 69 90 153 87 8 175 67 171 202 56 59 134 79 18 107 95 114 10 85 196 154 38 73 141 3 172 26 178 92 22 52 105 117 145 121 204 13 110 30 126 78 48 12 94 54 86 150 146 189 187 89 143 63 49 148 96 71 39 103 80 104 214 81 147 212 20 113 109 136 77 209 128 106 200 31 102 208 97 64 28 118 122 139 40 60 144 165 76 188 130 66 42 46 58 131 53 185 149 169 166 174 125 194 98 127 162 177 57 15 25 37 179 160 201 183 163 168 193 173 135 199 195 133 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.62 15 0.28 16 0.49 17 -0.14 18 -0.18 19 0.03 2 -0.68 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 3 -0.68 31 0.4 32 0.4 33 0.4 34 0.4 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.45 42 0.45 5 -0.68 6 -0.68 7 -0.57 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 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 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 1 10 11 12 13 14 rings 6 19 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 095BC98100000001 > <PUBCHEM_MMFF94_ENERGY> 63.9083 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.281 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17977668937975499603 10498660 4 18129662998262008360 10670039 82 18335432218929180148 10912923 1 17894628145728756226 11059845 2 17617071644024275696 11089746 13 17967537895896554772 11315181 36 17531251702926548674 11578080 2 14332030079251370009 12107183 9 17612582333367820786 12166972 35 18334016116535060708 12236239 1 17967248698294345634 12390115 104 18129672893850691273 12403259 415 17560798844914542314 12596602 18 17967248702531199944 12633257 1 16009040449292918864 12730499 353 17275390915401716094 12788726 201 17680443430978736890 12916748 109 18413390943048900938 13073987 5 18410569566337252026 13631057 29 18114743854176989915 13914758 101 15791716491484759671 14341114 328 18114182999338732056 14856354 85 18337396049660032407 1577012 14 18040154007312712822 15880784 105 15574721312985174688 17844677 252 18342462551810891944 17980427 23 17822301180058701727 19377110 9 18113902645564900475 19489759 90 18408041809951934323 200 152 17095239237487556367 20511986 3 17894618275846534452 20645477 56 17561355188744051630 20645477 70 16343433817364169590 21033648 29 17346304982301002208 21033650 10 18194991594175589460 21065198 48 18040995125044459882 21315759 40 17749381581863553370 21315764 268 18409441519031507828 21792961 116 17489317369790531198 22061861 79 16630531704997084196 221357 26 16200150967932444352 2297311 6 18130795576515604063 2303208 19 17704082801957408142 23081809 10 17894629258141343766 23198884 109 18408610262280753238 23559900 14 17768527192606374823 23569917 315 17967251996809339314 23590187 156 18413670227407609350 26918003 58 12396300370052417206 2916195 48 18201430394260107960 335352 9 18410851084933288807 341906 21 18413103940713018256 34797466 226 17917441981582540796 3545911 37 17704075101376204910 3633792 109 16805868637861185283 4015057 19 14635161186815752263 46194498 28 17632583790392385876 469060 322 18340220634437569041 5104073 3 18270120097792741210 542803 24 18333730221915306302 5486654 2 18409449211201903419 59755656 520 18334010584332574166 7808743 9 18266178331738641393 9849439 229 17692534416625580481 9981440 41 18333736788593911171 > <PUBCHEM_SHAPE_MULTIPOLES> 441.08 15.92 1.96 1.24 13.88 0.55 -0.04 1.87 0.17 -3.92 0.23 1.59 0.06 -0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 935.868 > <PUBCHEM_SHAPE_VOLUME> 244 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093522 (caffeoyl hexose)
