18475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 5 17 6 18 17 18 7 9 8 10 11 19 12 20 13 21 14 22 15 23 16 24 15 25 16 26 27 28 18 1 1 1 1 2 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.5635 -1.5742 0.9867 -0.9637 2.9072 -2.8842 3.5446 -3.556 3.5442 -3.5556 4.8867 -4.8985 4.8865 -4.8983 5.5577 -5.5698 0.7229 -0.6997 3.0228 -3.0393 3.0222 -3.0387 5.4094 -5.4214 5.409 -5.421 6.6028 -6.6152 0.0005 -0.0007 -0.0024 0.0024 0.0003 -0.0005 -1.2078 -1.2083 1.2083 1.2078 -1.2079 -1.2079 1.208 1.2081 -0.0001 0.0002 -0.0002 0.0002 -2.148 -2.1532 2.1485 2.1523 -2.1486 -2.1483 2.1485 2.1487 -0.0002 0.0006 -0.823 0.8176 1.4493 -1.4452 -0.4436 0.4495 -0.2645 0.2599 -0.2625 0.2615 0.1152 -0.1182 0.117 -0.1164 0.3059 -0.3063 0.262 -0.258 -0.4137 0.4053 -0.4101 0.4081 0.2621 -0.2659 0.2654 -0.2628 0.6014 -0.6005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000482B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 58.3942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18410856585409612841 11287383 113 18412826906141504816 11315181 36 18334016107628348553 11401426 45 17458062681422054759 12107183 9 17618222810495323737 12236239 1 18410855460128181283 12670546 56 18334574607584266136 13167823 11 18410855460139179015 13533116 47 18336826395204321634 14123238 8 15698000734107839747 1420 363 13326853348638503845 14251718 22 18342737442365315443 14251732 16 18341329006593165544 15788980 27 18335143093797848851 17834072 33 18412824706960045607 17834076 25 14562529578977935867 17844677 252 18411707581677079217 19141452 34 17967535700419543763 19489759 90 18408322181544043049 200 152 18412825789523880307 20645477 70 18342461396480877510 220451 1 18411146830709808258 22224240 67 18260823839867038050 22485316 2 18410856559640016930 23402539 116 18335417967578624213 23536379 177 18410855443048519627 23559900 14 18339917212394142745 239999 70 18273221872494154198 26918003 58 18410856560135726906 300161 21 18333726910105176475 3004659 81 18412266099925747586 314173 85 16588025705783828420 34797466 226 17988374765770337932 351380 180 18408041818499911140 4073 2 17968383441518051002 4214541 1 18410013221679404781 42788 4 18410575084663085409 5104073 3 18411141333161933969 5283173 99 18337950087150067521 542803 24 18410575088958072197 59755656 215 15647326395611275346 633830 44 16805328828922055026 67856867 119 18337392771956270900 69090 78 18113900489807991034 7495541 125 17846776355578420728 77779 3 18410858758663058113 9971528 1 17748549247028814060 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 346.95 14.28 1.29 0.89 0.17 0 0 0 0.01 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 748.293 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 186 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 108 167 39 76 168 75 68 84 79 137 78 65 150 6 164 97 111 126 158 166 127 98 38 8 162 48 120 114 2 109 143 107 146 4 159 175 119 86 99 58 29 116 105 122 5 176 44 50 51 124 169 90 42 163 28 95 100 106 142 60 45 170 149 64 89 47 22 17 74 153 66 165 118 16 27 52 81 152 131 82 14 85 19 31 55 101 15 26 10 25 7 61 123 140 23 113 136 41 53 37 59 174 3 12 46 88 32 141 20 173 151 135 54 121 35 145 132 155 154 70 56 177 93 178 40 57 102 21 13 129 77 130 69 73 115 112 91 67 110 83 148 161 80 144 96 9 104 139 72 87 156 147 125 62 160 138 171 24 92 63 133 103 11 134 71 43 34 30 18 117 49 128 172 33 36 94 157 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.72 18 0.72 19 0.15 2 -0.23 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 4 -0.57 5 0.08 6 0.08 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 3 acceptor 1 4 acceptor 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings 18 0 0 0 0 0 0 0 1 1