9548878 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 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 15 16 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 2 12 55 24 56 24 6 7 25 26 8 27 28 9 29 30 10 31 32 13 33 34 35 36 12 17 37 38 20 39 14 40 18 41 42 16 19 43 44 21 45 46 18 47 48 24 49 50 22 51 23 52 23 53 54 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 12 1 11 20 39 1 1 9 7 33 13 14 40 1 1 17 11 47 18 14 48 1 1 20 12 51 22 53 23 2 1 21 16 52 23 22 54 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 -1.9601 -2.3348 5.0736 5.0413 -0.7324 0.4593 -0.9295 0.7338 -2.1132 1.9406 -3.5227 -2.0468 -3.3483 -3.8013 3.2791 2.3013 -3.7361 -3.8608 3.7871 -1.2203 1.7593 -0.1221 0.6606 4.6924 -0.567 -1.6346 1.3574 0.2874 -1.0232 -0.0382 0.8876 -0.15 -1.9502 1.8065 2.0845 2.8506 -3.934 -4.1244 -1.6185 -4.1306 -4.8169 -3.194 2.7944 4.1307 2.8281 1.5061 -3.795 -4.045 2.9361 4.3436 -1.5497 2.3052 0.1853 0.3409 -1.4266 5.6625 0.8155 -0.5826 -1.6029 -0.1187 -2.9202 -2.5235 -1.9173 -3.4949 -2.2718 -3.1221 1.3197 1.1186 -1.8029 -0.8806 1.6223 2.4077 1.5579 0.5797 0.3569 2.3518 3.6061 2.3779 3.574 -0.4506 -3.9235 -2.9732 -2.4532 -1.5221 -0.9004 -1.9031 -4.5015 -3.5467 -2.9446 -2.1359 -3.8526 -3.0979 2.1728 0.4684 0.282 -2.1162 -1.1975 -1.0655 1.3457 2.2615 2.7663 1.7597 2.5906 0.8556 -0.2754 0.6227 3.2613 4.5406 1.4503 4.4873 -0.9265 -2.1392 2.7101 2.8106 -0.9149 0.8132 -0.4216 0.4544 -1.5608 1.6035 -2.4164 2.4495 0.9513 1.3158 -2.1794 -1.0818 -0.5172 -1.3931 -0.5153 -1.4246 -1.2019 1.0829 -0.6676 0.3132 0.1007 -0.3106 -0.8336 0.2 -0.1724 0.8684 -1.1655 -2.2005 1.1966 2.2506 -3.2535 2.9052 3.2515 1.8416 1.5083 1.2935 0.7526 -2.8698 -0.8083 -0.1915 0.4283 -0.249 -2.287 -1.777 -0.849 -2.4598 -1.4798 -2.1073 1.5821 -0.7659 -0.1574 0.5952 2.864 -0.3424 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091B44E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.4351 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14251757 17 17831006193471796991 14840074 17 18198065781141647457 15297060 5 17346037749557534091 437795 70 18128552470444253318 44575985 13 17531547442492294358 463206 1 18411700967422116648 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 8.57 5.14 2.58 6.77 0.31 -1.11 0.31 3.17 1.81 -0.87 -1.75 1.64 -2.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 890.953 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 74 165 110 3 136 94 49 146 168 51 12 132 167 42 79 9 100 91 194 173 104 69 128 13 39 187 16 176 108 53 190 44 96 87 75 18 15 164 184 135 177 10 163 86 112 130 157 23 98 105 26 124 33 195 64 85 89 88 62 192 82 72 149 92 118 140 193 17 116 90 61 27 154 166 19 160 188 123 159 6 65 134 179 114 45 71 198 107 175 31 76 68 29 129 103 144 36 50 93 106 151 158 21 120 46 11 185 197 191 30 141 101 137 70 99 7 73 186 125 131 150 145 5 48 161 52 47 143 155 200 67 127 115 41 117 54 122 170 148 156 35 189 81 119 199 196 152 56 2 172 183 8 84 95 43 38 113 171 142 83 37 14 80 174 102 58 32 147 22 162 63 59 169 25 4 28 139 180 182 111 66 57 153 97 138 133 181 121 24 40 109 55 77 78 20 126 178 60 34 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.28 11 0.14 12 0.42 13 -0.29 14 0.28 16 0.14 17 -0.29 18 -0.29 19 0.06 2 -0.4 20 -0.29 21 -0.29 22 -0.15 23 -0.15 24 0.66 3 -0.65 33 0.15 4 -0.57 40 0.15 47 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.5 7 0.14 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 15 16 19 21 hydrophobe 5 5 6 7 8 9 hydrophobe 24 1 1 0 4 4 0 0 1 1