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Showing structure for FDB111829 (Cysteinyl-Leucine)
19851048 -OEChem-09042101383D 33 32 0 1 0 0 0 0 0999 V2000 -4.3108 -1.3296 -0.2095 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -2.1609 1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 0.1404 -1.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -2.3973 -0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 -0.2741 0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 1.9734 0.9286 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 0.4820 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 1.5141 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -0.6985 -0.5657 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9871 2.6823 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 0.8056 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 0.5559 0.6808 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4517 0.1168 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -1.8161 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9221 0.4060 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6615 0.1012 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 1.0326 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 1.9384 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 -1.1630 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -0.2390 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 3.4021 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 3.2115 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 2.3351 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 0.1605 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 1.5376 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 0.2116 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3449 -0.0086 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 0.9968 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6314 0.7488 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 2.3348 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 2.0739 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 -2.8991 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 -1.1181 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19851048 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 89 204 137 151 193 143 43 146 208 76 169 48 145 41 174 203 165 153 57 61 71 103 95 129 149 152 178 107 200 191 142 122 195 120 32 91 132 101 111 213 186 26 87 159 124 121 100 17 116 31 170 102 210 117 60 198 110 199 127 123 14 180 158 79 85 52 24 157 93 94 25 202 135 59 141 134 39 167 197 201 187 215 2 104 5 183 148 67 45 185 23 70 96 144 73 212 209 179 119 138 98 40 46 18 182 194 109 15 74 214 130 36 97 6 126 171 168 114 38 16 92 8 136 156 3 65 53 69 50 118 28 147 64 133 128 163 13 172 72 166 150 88 90 207 205 7 173 33 192 176 27 83 175 164 10 35 139 62 75 11 22 58 155 184 30 131 54 68 181 206 162 21 37 49 44 99 211 55 160 29 12 188 190 106 140 82 77 42 63 189 56 4 78 154 86 9 47 115 196 81 125 34 84 19 108 80 66 177 20 51 112 105 161 113 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.41 12 0.33 13 0.57 14 0.66 15 0.23 2 -0.65 20 0.37 3 -0.57 30 0.36 31 0.36 32 0.5 33 0.18 4 -0.57 5 -0.73 6 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 2 4 14 anion 3 8 10 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 2 > <PUBCHEM_CONFORMER_ID> 012EE72800000001 > <PUBCHEM_MMFF94_ENERGY> 22.4821 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.657 > <PUBCHEM_SHAPE_FINGERPRINT> 10980938 120 18272091603951164001 12932764 1 17969227741904388055 14289901 80 18412549829596427353 14787075 74 17910398621479041077 15775835 57 17917990620050914352 170605 34 18272377511181104548 17841504 4 18191310377099454715 18186145 218 18187645748405712487 20559304 39 18129944481390446152 20645477 70 18410852140815183879 20653091 64 18338799996668449362 20671657 1 18411427206596605212 21524375 3 18266740367000775764 21730867 7 18334856104067344838 2255824 54 18337397054149220326 22854114 111 18413109463270853268 22959321 4 18412548691425026775 230 275 18343582940968978904 23557571 272 17530953697100894133 23559900 14 18342173319991453771 25610 137 18342462599124084337 305870 269 18413669110790121280 312423 11 18130801022876929315 474 4 18337954605291898652 581208 293 18186802499901052207 6333272 397 18265618873318961105 7364860 26 18342460309532099206 74978 22 18266458694397313373 81228 2 17253986971329753768 81539 233 18334855073343772148 > <PUBCHEM_SHAPE_MULTIPOLES> 284.97 6.87 2.53 1.13 5.81 0.54 0 -1.22 0.23 -2.25 0.27 -0.22 -0.01 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 533.986 > <PUBCHEM_SHAPE_VOLUME> 179.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB111829 (Cysteinyl-Leucine)
