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Showing structure for BMDB0063912 (Hydroxyprolyl-Tyrosine)
61157166 -OEChem-09042101423D 39 40 0 1 0 0 0 0 0999 V2000 2.4769 3.1970 0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 -0.8328 1.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -3.6548 -0.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -4.2603 0.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 3.0745 0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 0.5854 0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -1.0892 -0.4479 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 0.1799 -0.3941 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2225 1.4616 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 2.5775 -0.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3612 1.8672 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 -0.6216 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 -1.9088 0.0384 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5713 -1.6981 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 -0.4255 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 -3.3817 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 -0.4363 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 0.7616 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 0.7397 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 1.9378 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 1.9268 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 -0.4420 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 1.4261 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 1.6183 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 3.3503 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0376 1.6853 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 2.4128 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -0.1077 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 -1.6442 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -0.9184 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 -1.7027 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -2.5370 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6564 3.6109 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 -1.3544 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 0.7835 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7255 0.7251 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 2.8560 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 -4.6144 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 3.7966 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 33 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 38 1 0 0 0 0 4 16 2 0 0 0 0 5 21 1 0 0 0 0 5 39 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61157166 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 83 182 151 266 231 86 167 261 209 53 107 22 112 140 93 233 263 230 172 91 156 247 213 101 250 11 147 267 222 135 80 100 225 21 79 195 212 55 67 240 159 143 8 189 262 52 94 65 109 214 9 117 20 77 29 218 51 69 114 196 264 165 44 71 199 92 5 125 228 15 137 252 150 74 243 99 184 173 162 116 153 269 175 169 110 191 18 98 181 251 221 200 34 39 154 113 31 26 123 28 236 54 224 102 68 122 245 88 70 197 89 201 238 241 248 10 126 176 216 127 158 66 208 227 256 105 16 155 183 161 207 265 19 235 119 174 124 145 215 246 202 62 33 3 111 244 203 129 205 4 97 7 133 12 255 144 46 166 14 229 90 132 237 121 50 180 226 25 177 210 17 38 63 157 64 87 149 171 194 141 249 120 163 242 232 206 81 234 134 2 142 160 42 164 188 198 40 192 72 223 106 32 187 27 259 59 193 85 260 220 57 138 239 24 37 190 253 103 45 61 47 257 13 41 270 43 178 146 36 204 186 6 148 131 268 115 168 76 219 128 217 95 73 35 211 118 104 56 258 130 108 136 49 96 60 75 58 179 82 170 84 139 78 48 185 23 152 30 254 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.68 10 0.28 11 0.27 12 0.57 13 0.36 14 0.14 15 -0.14 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 28 0.36 3 -0.65 30 0.37 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.45 4 -0.57 5 -0.53 6 -0.9 7 -0.73 8 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 3 4 16 anion 5 6 8 9 10 11 rings 6 15 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 4 > <PUBCHEM_CONFORMER_ID> 03A52F2E00000001 > <PUBCHEM_MMFF94_ENERGY> 43.0173 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.959 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18191579968324670859 12173636 292 18339922744000660159 12363563 72 8935000386407360193 12633257 1 17751072510150086371 12788726 201 18124577937245888551 13134695 92 17471848104956389455 13140716 1 18336262340747524353 138480 1 17762056545132705743 13965767 371 18187078404094391516 14081887 123 17763734795193213112 14123250 116 18194677296431126581 14123255 52 18411420622000303045 14251764 75 18341065046589216145 151778 21 18337679624168472705 1741750 31 18267583683739668082 18785283 64 18192437376650255323 20510252 161 18197500829722948911 20621476 13 17975966575488213533 20671657 1 18195813955600311071 20681677 76 17973723576594858541 21041028 32 17328301342547803511 21524375 3 18261390087242687946 21731228 192 18408040727546368206 21864079 5 18412261727126781405 22182937 141 18197222657306920832 23557571 272 17690287431616933118 23558518 356 18340473475253179207 23559900 14 17976821991761550859 23845131 108 18335141977845122723 3091708 16 9192408122975054790 474 4 18338791196449134847 49207404 50 18189071840651110531 5048184 11 18410856581152121077 7364860 26 18193841427218383631 7808743 9 18193000546000624852 81228 2 17682962454797988558 > <PUBCHEM_SHAPE_MULTIPOLES> 392.86 7.77 4.66 1.01 0.57 3.45 -0.04 -8.25 -1.25 -0.29 -0.24 -0.08 -0.11 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 822.368 > <PUBCHEM_SHAPE_VOLUME> 221.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063912 (Hydroxyprolyl-Tyrosine)
