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Showing structure for CHEM045912: Nadoxolol
37333 -OEChem-10101916453D 35 36 0 1 0 0 0 0 0999 V2000 0.1237 -0.6729 0.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -0.3924 1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4347 0.6279 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5946 1.4716 -1.2315 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 -0.2427 0.2649 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 -0.1965 0.0873 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9066 -1.0793 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 -0.5684 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 0.2056 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 -0.8689 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -0.0477 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -2.1734 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 1.5254 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -1.3675 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 0.2633 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 1.0265 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 -2.4224 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 2.5803 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 2.3315 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 0.8602 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -0.9945 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1509 -2.1260 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 -1.6258 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -0.4134 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -3.0085 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 1.7546 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0295 -1.5857 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 0.8552 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -3.4388 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 3.5966 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2452 0.3009 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 3.1533 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8731 1.7913 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 2.0853 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9779 0.1381 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 31 1 0 0 0 0 3 5 1 0 0 0 0 3 35 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 15 2 3 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 14 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37333 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 150 119 140 49 170 64 91 169 37 154 55 184 149 11 53 144 168 157 147 71 175 43 185 103 138 135 32 111 122 61 137 151 9 59 178 76 163 139 128 165 121 15 28 118 113 19 125 87 179 13 63 68 96 114 8 145 58 161 146 74 132 20 35 82 79 180 160 66 148 48 127 50 18 45 177 181 3 126 174 156 173 188 93 95 29 123 102 80 106 1 78 176 141 171 54 94 92 26 70 88 83 134 136 67 108 105 33 115 98 109 112 189 57 124 62 47 6 162 69 120 21 187 166 60 25 41 107 23 17 183 73 101 86 34 142 65 129 52 158 104 84 44 75 30 97 172 167 131 99 7 14 16 77 10 152 56 22 36 90 130 110 117 51 24 133 38 31 4 81 100 12 40 153 5 182 155 116 46 39 72 159 42 164 89 186 85 27 143 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.44 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.4 32 0.15 33 0.4 34 0.4 35 0.4 4 -0.85 5 -0.51 6 0.28 7 0.28 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 anion 1 4 donor 3 4 5 15 cation 6 9 10 11 12 14 17 rings 6 9 11 13 16 18 19 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> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000091D500000002 > <PUBCHEM_MMFF94_ENERGY> 59.8059 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.625 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17979075982009369070 10693767 8 17988934315091181142 11471102 20 18412265038926114842 11595378 159 15574984023561096717 11796584 16 12967128307159583941 12236239 1 17632578249151084655 12616971 3 18272079483775150535 12730499 353 18334583455296231731 12769317 202 18341039817882078336 12788726 201 17060069116353381897 13009979 54 17343793590606843362 13081056 2 18333730204598293709 13167372 99 18201164235395653593 13836976 161 17917992763318820630 13955234 65 18336261258738234282 14528608 73 18341327881454211031 15081414 286 18335140903317802524 15210252 30 18334576901456394716 16752209 62 16056886810119516411 17834072 33 18343300392445571295 17844677 252 18339367370849544629 17959699 21 18410008823712196945 20369508 70 18188485762262578610 20612939 158 18341617001098122938 20645477 56 18186519925797848531 20645477 70 18343587317519593766 21033648 29 17676481731816970189 221357 26 18411417272052809261 22224240 67 8141788453862372526 22289505 5 18338229371645510468 231179 274 18334010618628307368 23402655 69 18272650181585491734 23532345 1 18410578404978942378 23557571 272 17604441815526816075 23559900 14 18343861104658104618 25 1 18338518655321008394 29717793 49 17275111600249904942 3060560 45 18201723946922693238 335352 9 18411703210428630622 341906 21 15936679381529481237 3545911 37 18408888459849101387 4072396 5 18410844479020328058 474 4 18338799026032175272 495365 180 18272363226657766528 5104073 3 18334573581287744563 5281201 14 18409728417944648173 5312625 73 18338516443238901115 543358 83 18341896255745533586 633830 44 18335691712015414503 7471813 234 17703221828649965064 8272917 22 18343304751578953014 90127 26 18187649059909770345 > <PUBCHEM_SHAPE_MULTIPOLES> 363.44 12.24 2.45 0.9 19.25 0.33 -0.01 4.04 1.54 -3.67 0.11 0.62 0.04 0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 770.299 > <PUBCHEM_SHAPE_VOLUME> 202.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045912: Nadoxolol
