44398720 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 57 58 59 60 61 62 17 16 8 8 8 8 7 7 7 7 7 6 6 6 6 6 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 5 -1 10 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 23 23 24 25 25 25 26 27 27 28 29 29 30 31 31 32 33 34 34 35 36 35 33 36 20 11 32 10 10 15 16 17 12 20 47 21 22 25 26 28 13 14 37 15 38 39 16 40 41 42 43 44 45 18 19 46 48 49 50 51 52 53 21 23 24 26 24 54 27 28 55 56 29 30 57 31 30 58 59 32 60 33 34 35 61 36 62 1 1 1 2 1 1 1 2 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 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 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 50 51 52 53 54 55 56 57 58 59 60 61 62 -3.1343 -2.3626 1.0847 -0.4491 2.9983 4.5535 -4.0808 -0.4507 2.277 3.8333 0.4512 -1.5581 -2.3633 -2.4728 -3.2006 -3.307 -4.9108 -6.1432 -4.1064 0.7933 1.8332 3.2415 2.5165 3.4118 1.7855 3.9686 4.3537 0.8027 4.8972 5.0884 0.1624 -0.6129 -1.4754 -1.7152 -2.6392 -3.0705 -1.1387 -3.0351 -1.6996 -1.8817 -3.1508 -2.5279 -3.8051 -3.966 -2.6063 -5.2717 -0.6138 -5.9063 -6.6888 -6.8298 -3.9398 -3.1496 -4.6808 2.3888 2.6411 1.3051 4.5127 5.4881 5.8162 0.2498 -1.2561 -3.7673 4.268 4.0642 -4.3 2.0178 2.4076 1.1639 -2.1827 -2.5666 -1.0816 1.475 1.0293 -3.3577 -3.9531 -2.5286 -2.8946 -1.5179 -1.2128 -0.8853 0.0469 -3.1157 -2.1645 -0.4077 -2.1972 -1.0912 -0.7169 0.7429 -0.6047 0.4271 1.207 0.5451 0.9873 1.9827 2.8754 2.9279 3.9577 4.6529 -4.1808 -4.7272 -4.4477 -2 -3.2034 -2.2152 -3.4105 -1.0165 -0.7686 -1.6496 -1.5901 -0.3436 -1.7962 -0.2534 0.6811 -0.1486 0.6676 -2.9358 -0.5041 -1.5888 -1.1107 2.0978 0.9248 0.7063 2.2641 5.4789 -3.0077 1.1499 0.182 2.3267 1.1547 2.0783 -0.1545 0.3037 0.2777 1.1015 2.7051 0.7915 -0.366 1.696 -1.0907 0.9024 -0.8687 -0.0316 -1.1763 0.0375 -0.4327 -0.4373 -1.6263 -1.6432 1.5912 -0.1121 -2.5714 1.5653 -1.0483 -2.2595 0.4464 0.9794 0.2941 -1.0614 -1.4019 -0.2938 1.3829 0.0281 -1.0853 2.4541 2.2351 -1.6267 -1.8471 1.6194 0.5199 -1.8089 0.0828 0.8895 0.2392 -0.6067 -0.2986 -1.6694 -1.8761 -2.4063 2.2363 2.0483 -3.5193 -0.843 -2.9718 -0.5933 -1.7845 -0.2564 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5788000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.6321 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.22 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10974685 15 18266452119024663604 11059048 146 18051416167208323461 11621639 254 17614897089245232804 12422481 6 17478588558206667864 12788726 201 18407758123394042369 13111901 137 18189035535846946333 13165053 103 16698121902172323014 13402501 40 18268702982334667243 13617811 41 18260261941875266709 13947920 24 18262810673672237652 14932702 115 18199178487025046761 15210252 30 18262241147854795703 15406563 228 18045786680970443046 161222 619 17627483241217892712 20764821 26 18192981832706387959 20775438 99 17983832528669758133 21285901 2 18270963552086104679 238 59 17470745307403714576 25223398 141 18335973199882282272 26353 1 18192722347872542185 4066623 53 18340192055682989567 46194498 28 17764869495673122739 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 698.2 10.17 6.53 2.41 1.81 1.55 -0.22 1.38 -5.01 -8.21 -1.07 1.07 1.71 1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1498.894 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 391.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 12 173 86 57 138 3 81 135 183 133 176 79 174 10 47 180 102 89 175 64 107 45 5 127 9 7 186 56 24 154 199 93 187 152 49 139 130 166 169 29 58 145 88 39 53 188 21 77 26 191 128 134 115 193 43 15 27 162 59 19 121 96 163 55 37 181 194 197 97 4 177 51 17 84 129 117 140 141 126 109 76 85 2 113 184 23 189 25 132 170 80 32 106 99 155 112 179 147 185 158 14 178 131 40 159 144 68 118 82 73 148 142 136 94 42 41 172 67 103 195 137 125 196 65 160 157 151 90 50 110 98 111 54 69 192 198 167 165 122 75 62 156 149 161 116 87 38 46 72 31 190 61 70 30 22 123 13 78 182 108 33 8 95 150 91 100 120 35 63 105 143 18 168 92 34 146 28 153 83 101 36 6 74 104 124 171 164 60 44 114 11 66 71 48 52 119 20 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.12 10 0.91 11 -0.41 12 0.3 15 0.27 16 0.27 17 0.27 2 -0.08 20 0.71 21 -0.24 22 -0.15 23 -0.15 25 0.44 26 0.13 27 -0.15 28 0.11 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 0.04 34 -0.15 35 0.12 36 -0.11 4 -0.02 47 0.37 5 -0.52 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.52 60 0.15 61 0.15 62 0.15 7 -0.81 8 -0.73 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 11 acceptor 1 3 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 3 17 18 19 hydrophobe 5 2 33 34 35 36 rings 5 4 11 28 31 32 rings 5 9 21 22 23 24 rings 6 22 24 26 27 29 30 rings 6 7 12 13 14 15 16 rings 36 0 0 0 0 0 0 0 1 2