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Showing structure for FDB010779 (N-trans-Feruloyloctopamine)
24096391 -OEChem-09042104553D 43 44 0 1 0 0 0 0 0999 V2000 -5.0170 2.3271 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 -3.9064 -0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 -2.4427 0.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 3.1919 -0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 -1.1357 -0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 1.5646 0.8978 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 1.7136 -0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8531 2.1748 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 0.2138 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4567 -0.4242 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 -0.5326 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6254 -1.8087 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7121 -1.9173 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 -2.5553 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 2.1315 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 0.9470 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 1.2922 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 1.6898 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1645 -0.4125 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 1.6032 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 -1.1158 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 -0.4596 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 0.8998 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 -3.0387 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 2.0361 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 3.2657 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 1.9384 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4254 0.6777 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 0.1396 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 -0.0499 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0506 -2.2937 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 -2.4936 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 3.2902 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 0.3856 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 2.6239 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -0.9043 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 2.6626 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 1.4234 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8049 -4.1781 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4750 -0.5215 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -4.0929 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -3.0191 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 -2.5995 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 33 1 0 0 0 0 2 14 1 0 0 0 0 2 39 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 15 2 0 0 0 0 5 22 1 0 0 0 0 5 40 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 38 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24096391 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 10 130 191 73 128 93 76 138 8 151 101 34 80 190 15 158 84 41 82 135 26 52 75 33 146 195 22 179 29 148 63 119 196 90 198 114 109 167 2 168 150 27 16 32 147 143 31 66 96 152 149 4 100 117 160 14 193 97 200 142 57 139 113 123 81 53 185 178 88 121 110 112 107 174 115 133 20 172 87 74 55 30 165 98 199 183 124 48 120 64 67 9 156 159 197 35 85 126 161 140 188 25 6 153 164 125 11 102 171 61 166 59 58 83 136 23 56 127 51 145 1 39 163 42 137 89 187 72 50 154 70 104 21 86 105 141 122 169 182 131 175 157 116 7 132 12 46 49 40 79 28 17 44 24 181 69 192 103 47 18 99 95 60 62 78 111 106 118 134 170 71 19 129 144 92 37 5 180 155 173 54 184 94 68 194 189 38 176 13 77 65 36 186 177 91 108 43 45 162 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.62 16 0.03 17 -0.14 18 -0.18 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.28 28 0.37 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.45 5 -0.53 6 -0.73 7 0.42 8 0.3 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 16 19 20 21 22 23 rings 6 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 12 > <PUBCHEM_CONFORMER_ID> 016FAE8700000003 > <PUBCHEM_MMFF94_ENERGY> 68.0237 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.673 > <PUBCHEM_SHAPE_FINGERPRINT> 10483366 6 17916280850549197141 105312 117 14923944548396389425 10928967 22 18128823130134051983 11135609 149 15576102184364120570 11135609 99 18195244422174700998 11186622 123 18408316687991156602 11315621 136 18334015034039368958 117089 54 17903647624406981251 11796584 16 18271529697796225452 11963148 33 18117837699825793498 12174731 88 17975122150410752570 12633257 1 15554169293384140685 12760667 363 18271805778921480559 13103583 49 17845670255966561329 13167823 11 18411983537910854392 13631057 29 18341895250528176480 13911852 28 17908421712948513943 14251751 18 18201718474785795608 14480069 147 18187089472615607691 14866123 147 18341899632587113963 14950920 106 16773237421881427627 15250474 111 18337666417407671250 15537594 2 18340779203255010441 16110190 28 18342466932603589913 17492 89 18195244644990215117 17780758 139 17703517653159962521 17857418 61 18337951191183048248 20028762 73 18412262814613772518 21054139 6 18335986450072304444 235170 7 17095232644369852991 23559900 14 18271515481344349465 3246872 21 18339076107057700374 329604 57 18338237175437413942 4073 2 18409168822577449992 4283 87 18334851667482445746 439807 62 18335422404570296595 44062 13 18409165511358053237 44880168 125 17131567122859555855 46194498 28 17097209665287643749 463206 1 18336829684552755616 484985 159 18342459275209787455 5104073 3 18060422447203264016 559249 180 18411699855774738181 6431902 208 18337672017728721819 7495541 125 17989483022806278808 7970288 3 18123469651253114587 > <PUBCHEM_SHAPE_MULTIPOLES> 459.58 15.7 3.95 0.97 10.32 1.73 0.08 7.34 0.79 -3.08 -0.24 -0.88 0.17 -1.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 972.136 > <PUBCHEM_SHAPE_VOLUME> 256.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010779 (N-trans-Feruloyloctopamine)
