67259154 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 9 10 12 9 11 12 10 12 30 7 8 9 10 13 24 25 14 26 27 15 28 29 16 31 17 32 18 19 20 33 34 35 21 36 22 37 38 39 40 23 41 23 42 43 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 6 7 8 9 10 3 1 13 7 31 16 20 33 3 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -0.5118 -3.3742 0.7028 0.2391 -1.2986 -1.7028 -1.0643 -2.869 -0.6263 -2.2343 1.4578 -0.0495 -0.5807 -3.5156 2.5896 -1.0368 -4.8068 3.447 2.7835 -0.575 4.4985 3.8349 4.6926 -0.208 -1.7821 -3.6053 -2.5389 1.7526 1.2658 -1.5764 0.2094 -2.9225 -1.8099 -5.2253 -5.4656 3.3102 2.1286 -0.1492 0.1858 -1.4216 5.1665 3.9864 5.5114 -0.4248 1.2462 3.227 1.2918 2.1783 -0.063 -0.9708 -0.8126 0.2441 1.1704 1.4571 2.286 -2.245 0.0312 0.6319 -3.4549 0.3804 1.1681 -0.6709 -4.7321 0.4012 -1.4377 -0.9017 -0.4753 -1.1689 -1.1241 -1.7303 2.5132 1.1764 2.9579 -2.1906 0.357 -3.5361 0.9818 0.0775 2.1821 -1.102 -5.3856 -4.5692 -5.2495 0.8187 -2.452 -1.4987 -1.8157 1.42 0.7877 -0.4339 1.1283 0.2526 1.3195 -0.4108 -0.787 0.964 -1.2173 0.521 0.7089 -1.4594 -0.6766 1.0643 -1.4398 0.2842 -1.1352 0.4447 0.7863 -0.6331 0.3276 1.7955 2.1268 0.3423 -0.9127 -1.2498 -2.2607 1.718 -0.0343 -2.3093 1.8238 -2.2395 -0.6335 0.6492 -1.887 1.2122 -0.3252 -0.0169 1.5339 -0.9908 0.7182 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04024B1200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.6277 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18131070450739562504 10906281 52 18200325414865235460 11578080 2 17751360809471842413 12035759 4 18197486330208665965 12293681 25 17331937921849638503 12553582 1 18340505425266285508 12592029 89 17240476975458898811 12788726 201 18341047424437789328 14115302 16 18187082896962304100 15209289 33 18122355584107428714 15420108 30 17196307218471325593 16752209 62 18115302268085380924 16945 1 18196953255530992137 17349148 13 18412546521917831964 19930381 70 18193281797275104554 20600515 1 18337686273221023732 23184049 29 18048890889599643898 23402539 116 18272649004606424308 23419403 2 17398639773278633702 23557571 272 11887410152147140661 23559900 14 18339073925794342056 3009799 131 18130206195766512525 3027735 51 18046053870189412669 38695281 34 18335973174276255935 58807428 26 18124055445635943361 6287921 2 17764012572219562770 81228 2 18128555794152853432 9709674 26 18272378559728118198 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.76 7.53 3.76 1.5 3.88 4.48 0.2 -0.5 1.44 -0.94 -1.58 -0.86 -0.23 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 938.332 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 183 120 164 189 71 200 121 162 137 203 41 197 92 127 33 22 74 53 62 94 173 144 166 128 145 152 63 202 192 161 107 188 77 184 181 129 93 193 201 151 72 16 204 114 122 185 141 190 179 46 147 159 146 49 106 172 95 182 91 170 140 135 73 39 48 69 101 117 12 90 52 194 130 174 15 157 28 20 81 34 167 143 133 163 47 42 186 104 153 67 165 89 35 195 180 98 79 99 30 88 176 134 32 43 44 155 37 116 8 124 178 54 57 100 66 177 108 80 125 86 154 97 131 168 96 36 29 84 105 126 24 6 56 103 11 76 115 58 160 83 75 158 113 85 68 112 148 187 191 150 14 138 118 78 59 64 102 21 171 61 123 40 110 139 169 27 51 31 87 111 198 23 2 109 3 65 38 199 9 149 196 132 119 17 70 25 136 82 142 13 4 156 45 26 18 55 7 50 10 60 175 19 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.57 11 0.44 12 0.69 13 -0.29 14 -0.29 15 -0.14 16 -0.29 17 -0.3 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.42 41 0.15 42 0.15 43 0.15 5 -0.49 6 0.12 7 0.14 8 0.14 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 5 donor 6 15 18 19 21 22 23 rings 6 4 5 6 9 10 12 rings 23 1 0 1 1 0 1 0 1 3