66242030 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 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 5 6 11 26 11 8 24 25 7 9 12 8 10 13 11 14 15 16 17 18 19 20 21 22 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 7 9 12 3 1 6 1 8 10 13 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 -0.4561 3.0835 2.631 -4.3093 0.6534 -1.8586 2.1008 -3.1368 0.2352 -1.5732 2.6301 0.548 -1.9834 2.215 2.7568 -3.2989 -3.0598 0.3181 0.8907 -0.7872 -1.4897 -0.6562 -2.3829 -5.1456 -4.4217 3.4122 -0.2798 1.0753 1.0827 0.4131 -1.0155 0.0692 -0.8924 0.1478 -2.4658 1.3579 0.5074 -0.4808 -0.745 -1.1941 -1.5523 -0.795 0.9462 -3.0594 -2.931 -2.5593 2.2188 1.3042 1.5766 0.3977 -0.3355 1.9875 -0.9652 -1.1311 1.0943 0.1027 0.2871 0.1172 -0.192 -0.7274 0.5154 0.8857 0.0133 1.2356 0.838 -1.2402 0.3894 -1.2637 -1.475 -0.4024 1.2606 0.8926 0.2119 1.4801 1.5906 -0.4794 0.7852 -0.9822 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F2C5EE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.0546 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.801 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 17704070706996809573 12932764 1 18201428143692021933 13764800 53 18264496259193826146 15775835 57 18272369776008307804 170605 34 18343300353331838711 18186145 218 18410009914417450151 20653085 51 17274555303121671202 21028194 46 18410852157556871494 21524375 3 18411981356051578854 228727 97 18131354081367765337 230 275 18408881819924633354 23235685 24 18335136527067198860 449060 62 18410859828458178429 5084963 1 18338796715323880758 7364860 26 18198901401120154390 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 213.5 5.77 1.74 1.04 3.18 0.93 -0.08 -2.36 -0.48 -0.77 0.46 -0.19 -0.2 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 381.77 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 139.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 168 165 106 102 142 86 33 111 2 204 13 96 127 55 212 108 59 203 171 95 158 151 100 161 128 77 4 110 15 189 191 167 166 87 78 114 105 88 140 198 182 147 183 93 202 14 53 131 177 25 8 180 89 175 22 190 211 99 174 153 196 49 63 58 150 51 23 17 18 97 195 192 144 121 133 143 213 145 83 40 184 46 94 3 112 116 188 179 68 90 159 125 201 199 194 73 154 208 132 9 12 10 80 30 115 104 117 119 79 98 11 27 173 162 48 64 82 107 32 29 26 16 103 20 152 181 160 200 209 41 67 157 139 172 56 21 85 178 136 123 65 109 155 6 74 186 135 19 124 164 146 44 54 24 163 34 141 137 69 57 5 176 52 149 38 169 35 193 7 39 60 126 148 42 205 50 129 118 91 84 120 210 71 130 72 170 206 36 45 81 28 122 66 101 156 134 70 187 197 62 207 185 31 47 76 138 113 37 92 75 61 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.46 11 0.66 2 -0.65 24 0.36 25 0.36 26 0.5 3 -0.57 4 -0.99 5 0.23 6 0.23 7 0.06 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 9 hydrophobe 3 2 3 11 anion 4 1 5 6 7 hydrophobe 11 2 0 2 0 0 0 0 1 1