1548943 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 8 8 8 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 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 22 22 22 11 19 22 21 46 11 13 36 6 7 23 24 8 25 26 10 27 28 11 29 30 12 15 16 31 12 32 33 14 34 35 17 18 37 38 39 40 41 42 19 43 20 44 21 21 45 47 48 49 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 10 7 32 12 33 9 2 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 -3.072 0.1878 1.4469 -3.0435 -0.1532 -1.3568 1.1649 -2.6677 4.3193 2.3448 -2.9468 3.1301 -3.3105 -2.0471 5.5978 4.1182 -1.5052 -1.4152 -0.3315 -0.2414 0.3004 -0.5191 -0.0604 -0.3197 -1.4166 -1.2009 1.0607 1.3588 -3.5042 -2.6391 4.4308 2.5632 2.9108 -3.8754 -3.9609 -2.9424 6.4701 5.7589 5.5592 4.0219 4.9665 3.2133 -2.0405 -1.8264 0.241 1.7425 0.0349 -1.5201 -0.5401 -1.1978 2.8332 3.4844 -0.9878 -2.7807 -3.4137 -2.9637 -3.1597 -0.8137 -2.3597 -1.6829 -1.4139 0.4304 1.2414 -1.0917 0.6898 1.6682 1.5683 2.4221 2.3217 2.7488 2.4571 -3.2152 -1.7056 -3.0305 -4.4962 -2.54 -4.0354 -3.5994 -3.6413 -1.2656 -2.7349 -1.0453 0.6149 0.7198 -1.4861 -0.6796 -2.169 -0.6446 1.2064 1.1305 0.8952 1.3881 1.2398 2.5685 3.6089 2.8663 2.9009 1.3694 -1.6178 -1.6625 0.7288 0.698 -0.2617 0.4471 0.4986 -0.2969 -0.3766 -0.2073 -0.4955 0.3296 0.7665 0.7528 0.4134 -0.563 -0.4595 1.9527 -0.4721 1.9401 0.7277 -2.8426 -1.2653 -0.4004 1.4722 0.5286 1.5052 0.6292 0.2583 -1.2812 -1.3705 -1.204 1.3294 1.6874 -0.0674 1.5768 -0.1053 0.5323 1.4133 0.3988 -1.0977 -1.1461 -1.36 2.9035 2.8821 1.647 -3.6938 -2.8727 -2.9714 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017A28F00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.9222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10454371 7 18198083516016544652 10670039 82 18337403656273876334 1100329 8 18342184400943715843 11513181 2 17772761704411663310 12156800 1 16592755787616024334 128993 33 17121706414755378323 13122387 1 17186726013721449914 13615921 28 18058171819920295031 13773456 30 17396684403649704604 14081887 123 18272363123483833274 14117953 113 18192154789403271692 14840074 17 18043840643624985068 19930381 70 16608292685701878960 20600515 1 18337965574732903118 20765182 5 18410300220369141246 20771845 171 17174906749851266863 20905425 154 17622461848738017143 238 59 16605455958776477503 469060 322 18113626663835627506 5282940 2 17827662540215273564 70634741 139 15812876962066343468 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 430.16 7.14 5.31 1.75 11.15 0.75 0.73 3.38 -0.19 -1.78 0.26 -1.03 -1.84 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 857.085 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 255.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 106 68 76 13 99 31 145 122 165 59 195 111 16 8 180 77 67 10 163 41 185 27 95 72 4 161 160 18 187 189 62 149 146 179 172 53 150 115 102 158 118 80 159 63 69 191 206 70 205 176 46 110 167 37 74 100 39 193 129 134 147 120 131 123 197 190 154 48 96 202 33 89 148 155 75 119 113 11 58 56 200 61 170 52 17 92 142 109 64 209 40 133 90 104 30 12 85 101 152 7 87 51 201 184 78 186 23 108 32 174 38 125 82 198 73 203 65 204 135 151 91 15 49 54 1 199 66 45 114 208 196 71 127 143 171 34 105 156 169 173 43 2 107 136 14 50 97 192 84 35 175 112 124 6 24 166 139 83 140 25 181 144 5 188 26 162 137 116 21 177 164 153 47 121 20 44 138 9 168 194 19 128 29 94 117 81 28 103 98 57 132 86 55 183 93 126 182 22 141 157 130 207 178 88 60 79 36 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 10 -0.29 11 0.57 12 -0.29 13 0.44 14 -0.14 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.28 3 -0.53 32 0.15 33 0.15 36 0.37 4 -0.73 43 0.15 44 0.15 45 0.15 46 0.45 7 0.14 8 0.06 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 9 15 16 hydrophobe 5 5 6 7 8 10 hydrophobe 6 14 17 18 19 20 21 rings 22 0 0 0 1 1 0 0 1 6