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Showing structure for CHEM027765: Coumestrin
74977392 -OEChem-03232321213D 49 53 0 1 0 0 0 0 0999 V2000 -3.9316 -0.3612 0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 1.6286 0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0395 1.2938 -1.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8292 -1.5744 -1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4409 2.0297 0.7227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 -3.0334 1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 1.4271 0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -1.4846 -0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -3.0161 -0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5324 0.7753 -0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8108 0.6130 -1.2026 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0859 -0.6487 -0.3804 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8326 1.5345 -0.4743 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7674 -1.3029 0.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5775 0.7543 -0.0848 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0088 -2.4725 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 1.3841 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 0.9163 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 0.0800 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 -0.1390 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 0.5287 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 2.4452 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 -0.7512 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 2.2153 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -0.6539 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 0.7040 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 -1.8506 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6899 -1.5489 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 1.2314 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9973 -1.0444 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2465 0.3207 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 0.3336 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 -0.3989 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 2.4118 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2149 -1.6832 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 0.3977 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4927 -2.1327 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6231 -3.2484 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8352 2.0945 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2904 -1.8107 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4939 1.3008 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 -0.7787 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 -3.7721 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 3.4594 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 3.0527 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5153 -2.6132 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 2.2927 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8212 -1.7395 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1312 0.0213 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 20 1 0 0 0 0 8 27 1 0 0 0 0 9 27 2 0 0 0 0 10 31 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74977392 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 250 117 169 113 168 119 210 74 241 76 245 176 203 92 185 144 86 175 37 193 196 46 223 234 47 109 10 99 240 16 238 255 152 200 21 50 127 197 147 190 233 66 107 45 105 206 199 202 239 188 58 198 219 174 38 95 71 229 187 124 122 183 207 7 173 179 44 242 90 24 145 81 227 252 191 135 142 140 192 221 231 186 19 102 55 33 126 220 59 246 57 22 3 222 32 181 243 217 118 136 254 114 68 224 96 216 65 194 141 225 20 73 128 150 98 77 131 93 165 78 63 11 226 244 249 36 132 120 23 25 112 64 143 212 201 8 49 61 213 166 106 40 108 1 148 94 248 247 100 5 123 43 230 42 236 235 195 116 17 53 54 82 237 204 155 2 162 205 62 103 14 84 97 29 104 121 18 28 211 26 139 39 69 167 157 134 31 138 209 182 111 13 70 91 171 133 52 9 214 85 27 159 149 72 75 215 228 15 80 151 163 232 115 170 125 35 6 137 129 164 177 251 154 189 208 51 41 79 184 253 83 180 87 161 48 12 146 101 89 88 60 30 218 67 156 56 110 130 160 34 158 178 153 172 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 0.05 19 -0.15 2 -0.36 20 0.08 21 0.09 22 -0.15 23 -0.09 24 -0.15 26 0.14 27 0.81 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.68 6 -0.68 7 -0.28 8 -0.23 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 5 7 21 23 25 26 rings 6 1 11 12 13 14 15 rings 6 17 18 19 20 22 24 rings 6 25 26 28 29 30 31 rings 6 8 18 20 21 23 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0478107000000004 > <PUBCHEM_MMFF94_ENERGY> 97.5647 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.651 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18052822438628126940 10391435 84 18339635737269544200 10595046 47 18270962336647543128 10835480 77 18408600336411028133 11135926 11 18411419466981440527 11200772 48 17748829639689837507 11315181 36 18131914858521655777 11488393 25 16986893245791556358 11719270 70 18341044143272945322 11963148 33 18412537709094372830 12236239 1 17917991637921233520 12516196 113 18202560678833155233 12838862 33 18340189853135023040 13782708 43 17060063597341362270 13811026 1 18409726292226149224 14461889 52 18341604958811652960 1454969 45 18343019987005056876 14849402 71 9150589328053016998 14931854 50 18261660533640207455 15021287 119 12679455391581710571 15064986 266 18339651027928416449 15131766 46 16590576715807973860 15183329 4 18186798063009847153 16993438 75 18115315612602336427 18681886 176 18341887524056259976 20028762 73 18202282473044150774 21033650 10 17023176103501440661 21267235 1 18272092707562437357 21521721 280 17775285006466968856 23522609 53 17985015715157265736 23559900 14 18338791321230631257 23569917 315 18270967843856803510 249057 3 17894630362317347453 3004659 81 18333446538708473961 4073 2 18334300859396269451 4325135 7 18412544318589020644 44802255 64 17240752966527659927 484989 97 18339087111316943530 54583773 228 18116443729465910852 59755656 215 18410012113799629022 6009941 240 18186519904196541511 > <PUBCHEM_SHAPE_MULTIPOLES> 579.27 21.36 2.71 0.91 6.42 1.04 0.05 1.93 5.33 -2 -0.55 -1.4 0.11 1.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1295.955 > <PUBCHEM_SHAPE_VOLUME> 305.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027765: Coumestrin
