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Showing structure for CHEM021230: Atenolol acid
62936 -OEChem-10101914353D 40 40 0 1 0 0 0 0 0999 V2000 -1.0809 -1.5358 -0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -2.7528 -0.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2153 0.9525 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -0.8893 -0.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 0.7542 0.6084 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 -0.3834 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 -1.7024 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9463 2.0011 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 -1.7154 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 2.1996 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 3.1622 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -0.8942 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 0.4084 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -0.1398 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -1.0031 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 0.5134 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 -0.3498 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 1.1073 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 0.2672 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 -0.4558 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 -0.2969 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 -1.9171 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 1.9773 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 0.6341 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -2.6935 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -0.9377 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 1.5542 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 2.0299 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 3.2281 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3607 3.0295 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 4.1090 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 3.2553 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5199 -2.7602 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 -0.0548 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 -1.6090 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 1.0997 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 -0.4465 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 1.3990 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 2.0279 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 0.4085 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 33 1 0 0 0 0 3 19 1 0 0 0 0 3 40 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62936 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 114 161 100 172 115 53 293 253 70 147 34 137 200 219 113 56 288 159 260 35 125 145 148 9 179 42 287 171 193 204 66 226 178 203 30 245 122 93 61 250 8 221 241 14 77 60 262 36 187 209 281 164 255 81 106 206 130 234 233 183 135 141 96 173 27 267 153 48 227 274 63 286 163 138 149 258 124 28 75 216 265 167 244 214 99 64 120 47 182 91 210 169 252 225 83 261 20 254 238 71 197 76 144 188 136 215 33 228 142 289 78 117 276 218 285 116 123 121 7 46 266 82 25 157 24 222 155 290 59 152 162 284 239 156 103 170 132 37 52 231 17 127 128 51 256 174 38 235 205 268 90 249 10 74 280 269 29 202 278 92 184 199 224 134 292 151 126 277 107 190 273 133 97 2 201 166 4 41 80 291 32 264 189 271 50 181 94 146 248 243 67 43 270 85 263 237 196 119 6 72 110 95 65 68 101 112 176 283 15 242 150 88 194 251 279 118 104 54 165 3 223 217 177 129 84 131 259 158 89 282 22 257 12 86 109 168 229 21 45 26 5 102 272 240 185 18 11 16 143 44 98 13 39 40 230 180 207 220 160 19 275 31 192 62 58 111 73 195 87 55 208 191 247 154 23 139 57 186 198 140 212 246 108 49 232 236 213 69 105 175 79 211 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 12 0.08 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.2 19 0.66 2 -0.68 24 0.36 3 -0.65 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.5 5 -0.9 6 0.27 7 0.28 8 0.27 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 3 4 19 anion 3 8 10 11 hydrophobe 6 12 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000F5D800000001 > <PUBCHEM_MMFF94_ENERGY> 36.9974 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.808 > <PUBCHEM_SHAPE_FINGERPRINT> 10087517 78 18261951951049704308 10382601 240 17386847205753642026 10646746 165 18412263943366641008 12107183 9 18048310051212988866 12670546 56 18335693988031394842 13403585 85 18341609373716539224 13583140 156 17703785968209353574 14251732 17 18200878370582174894 14251764 38 18341054115786424520 14251764 75 17553212004251804985 14573314 32 18413110563336356262 15209294 21 18113897143542884712 17844677 252 18339085998846703444 19489759 90 18412261774318563810 20261772 1 17821731589558670532 20567600 75 18131360708908621726 20645477 56 18343308059152053275 20739085 24 16878785977029973834 21279426 13 18269560447022776470 2306618 200 18130516313953674451 23402539 116 18271241724380891814 23557571 272 18272374200204300867 445580 125 18270410373288900392 5104073 3 18260540122474300640 7808743 9 18339924822997485705 7970288 3 9366185949174038969 > <PUBCHEM_SHAPE_MULTIPOLES> 362.55 11.33 2.7 1.13 11 0.68 -0.06 4.51 0.28 -4.99 0.2 -0.26 0.19 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 728.661 > <PUBCHEM_SHAPE_VOLUME> 213.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021230: Atenolol acid
