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Showing structure for BMDB0063784 (Arginyltryptophan)
7009653 -OEChem-12242200513D 50 51 0 1 0 0 0 0 0999 V2000 -0.2280 0.5152 1.8829 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 3.2222 -1.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 4.5446 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 1.0056 -0.2885 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4915 -0.5276 1.5616 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -2.1115 0.6633 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 -0.7579 -0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4283 -0.0148 0.6412 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3458 -1.9039 -0.6315 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 1.9898 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 2.1621 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3413 0.7814 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 -0.9255 0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4887 -0.9132 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -0.5297 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 0.2675 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 0.3536 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 -1.3314 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 0.7509 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 3.4250 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 -1.1132 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 0.3855 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3235 -2.6929 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -2.4739 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 -3.2497 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6294 -0.8581 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 1.9243 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 2.8841 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 2.3077 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -0.9569 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -0.9708 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 -1.8046 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 0.7631 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 1.2471 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 0.4112 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 1.5227 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -0.8374 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -0.5242 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 0.3649 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0963 1.3245 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 -2.9506 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -2.1668 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -3.2977 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 -2.9293 -2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 -4.3047 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 4.0626 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4213 -0.1937 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0621 0.8090 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3422 -2.0009 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8946 -2.6108 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 46 1 0 0 0 0 3 20 2 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 37 1 0 0 0 0 6 13 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 22 1 0 0 0 0 7 26 2 0 0 0 0 8 26 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 26 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 20 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 19 36 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7009653 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 143 107 168 84 49 6 262 167 236 14 45 149 131 242 118 2 220 145 93 103 144 226 180 213 121 130 141 27 48 234 190 101 164 59 135 120 222 77 19 113 32 197 98 23 139 106 157 259 51 251 70 228 123 146 94 254 60 80 64 150 71 17 50 13 26 137 126 147 198 218 124 194 62 192 74 81 90 217 229 134 196 28 34 53 69 160 204 55 95 170 258 173 35 152 116 33 25 112 76 171 151 227 96 186 163 31 184 78 97 79 58 177 122 37 132 240 21 73 223 8 156 88 260 225 199 128 5 42 125 203 65 215 83 142 207 22 243 245 136 46 87 20 133 162 189 169 233 195 214 85 68 211 40 166 4 127 63 91 15 175 206 111 179 200 75 193 230 47 57 255 183 56 39 153 241 61 161 102 249 138 105 72 176 261 16 99 115 30 191 104 66 202 114 263 110 100 89 41 29 44 86 108 67 24 54 188 238 10 129 219 18 208 38 36 159 119 201 256 43 117 257 178 92 181 187 253 158 246 155 12 185 232 205 182 209 224 237 9 148 165 82 248 140 154 174 52 7 231 252 210 172 212 11 244 216 235 239 109 247 221 250 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.57 10 0.18 11 0.36 12 -0.18 13 0.33 16 0.57 18 -0.15 19 -0.3 2 -0.65 20 0.66 21 -0.15 22 0.25 23 -0.15 24 -0.15 25 -0.15 26 0.55 3 -0.57 33 0.37 36 0.15 37 0.27 38 0.15 4 -0.73 41 0.36 42 0.36 43 0.15 44 0.15 45 0.15 46 0.5 47 0.4 48 0.4 49 0.4 5 0.03 50 0.4 6 -0.99 7 -0.7 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 3 2 3 20 anion 4 7 8 9 26 cation 5 5 12 15 18 19 rings 6 15 18 21 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 006AF57500000001 > <PUBCHEM_MMFF94_ENERGY> 44.7074 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.255 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18188222004284400696 116883 192 18337112242336368036 12166972 35 18343585153251650873 12293681 25 17195446279407232198 12422481 6 17914349987112595241 12617007 42 18113621213448522900 12788726 201 18187654540198739472 13533116 47 18131634486734232011 1361 2 18413390947054387103 13782708 43 17821732754354644419 14251740 57 17703517601182881910 14429115 67 18060141998623048418 15183329 4 18272658948378536351 15250474 111 17914605301570373359 15420108 30 17691673903021893800 16752209 62 17678184780696553328 1813 80 18410296882641592349 1979834 28 18201433697068989314 21279426 13 18188483563413143197 21285901 2 18334293149940490244 23559900 14 18339646770687086481 338550 245 18058724848863974079 38695281 34 17977390765585793172 4340502 62 16917340455226540210 70251023 43 18266183829549916514 81228 2 18189909608488026328 8988823 20 17561358491573876714 > <PUBCHEM_SHAPE_MULTIPOLES> 487.57 14.04 4.02 1.29 34.23 3.3 -0.01 -10.57 -0.75 -3.74 1.68 -1.22 -0.16 0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 1016.337 > <PUBCHEM_SHAPE_VOLUME> 275 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063784 (Arginyltryptophan)
