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Showing structure for BMDB0096050 (Indoleacetyl glutamine)
25200879 -OEChem-09042100463D 39 40 0 1 0 0 0 0 0999 V2000 0.1441 -2.2292 -1.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -1.8210 1.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 -1.2759 0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.9177 -1.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 -1.4720 0.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2522 -1.0458 -0.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 3.7483 0.5014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -1.1552 -0.3719 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5176 0.2806 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -1.4921 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -2.2336 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -0.1058 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 0.1480 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 1.3534 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 -1.9897 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 -2.0428 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -1.4026 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 0.9607 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 1.4201 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 2.2386 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 2.7358 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 2.4625 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 -1.8469 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 0.4308 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 0.4130 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -1.9695 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 -3.3144 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -1.2863 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 1.2876 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 1.2372 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 -3.0533 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 -1.1676 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 0.8024 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3385 1.5954 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 3.0648 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 3.4630 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2618 -1.9878 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 3.5656 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 4.7211 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 1 0 0 0 0 2 37 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 28 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 32 1 0 0 0 0 7 21 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 21 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25200879 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 199 184 6 194 49 157 191 55 164 215 51 46 88 5 54 142 26 73 212 121 65 216 189 28 104 151 238 12 152 110 186 140 156 180 103 207 8 62 243 221 27 99 136 106 33 132 75 208 159 118 183 4 102 58 155 172 128 85 74 14 203 94 213 61 3 192 153 133 113 41 109 13 158 144 211 45 42 53 81 31 112 59 10 7 232 20 174 80 223 119 29 179 182 231 219 105 166 50 161 185 70 39 229 147 47 56 72 86 195 127 173 138 43 60 205 25 139 87 177 217 90 204 196 235 38 190 176 167 107 120 91 40 145 129 236 124 97 30 241 66 95 15 220 9 126 82 141 93 98 210 187 34 37 206 111 143 233 218 240 228 149 123 234 2 222 17 137 84 32 162 44 114 63 96 170 188 117 125 108 169 122 35 175 165 21 178 239 227 16 78 244 64 209 225 171 116 148 18 69 224 168 230 11 150 226 22 134 154 68 197 57 48 77 76 71 19 67 135 198 100 101 242 36 130 214 237 146 24 52 193 89 201 79 163 160 115 23 83 131 92 202 200 181 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 10 -0.18 11 0.24 13 -0.15 14 0.06 15 0.57 16 -0.3 17 0.66 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.57 22 -0.15 28 0.37 3 -0.57 31 0.15 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.37 39 0.37 4 -0.57 5 -0.73 6 0.03 7 -0.8 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 2 3 17 anion 5 6 10 12 13 16 rings 6 12 13 18 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 018088EF00000001 > <PUBCHEM_MMFF94_ENERGY> 35.0987 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.973 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18052824942040075317 10759866 29 18263650739284605276 11370993 70 18339358690193716445 12403260 363 18411974771845738599 12507557 5 18408601431305740227 12633257 1 18265338317586707669 12978246 48 18268156353315311617 13140716 1 18411145727272530681 13583140 156 17677058928197758267 14117953 113 18051411769199008485 14251764 38 18411980286441321753 14466204 15 18263636278187742010 1601671 61 18339927000814637670 17492 89 18411420639260300447 17980427 23 18270946965075472766 192875 21 18341323418650815863 20715895 44 18266732477436276253 21033648 29 16443055089409238311 21864079 5 18411145748562516743 22749437 52 18342739593980562825 23227448 37 18340769239606143197 23557571 272 17632573825609375267 23558518 356 18335708281677099473 23559900 14 18343579637985900784 345986 75 17027102326126763082 474 4 18336832966208709747 5895379 119 18130798806652959032 5939293 188 18339082579862844796 6328613 192 18335990813927901876 7097593 13 18116144476601892082 9981440 41 17902508525937979000 > <PUBCHEM_SHAPE_MULTIPOLES> 414.33 8.93 3.98 1.12 0.43 2.79 -0.05 1.08 0.22 1.65 -0.16 0.6 -0.03 -1.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 875.398 > <PUBCHEM_SHAPE_VOLUME> 231.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096050 (Indoleacetyl glutamine)
