25446009 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 63 64 65 66 8 8 8 8 7 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 26 27 28 28 29 30 30 31 31 32 32 33 33 33 34 35 36 36 36 16 20 25 28 26 28 11 16 46 17 19 20 8 9 22 29 10 29 12 13 37 14 38 39 15 40 41 15 42 43 44 45 17 18 47 48 49 50 21 51 52 22 23 24 53 54 25 55 27 56 26 27 57 58 59 30 31 32 34 60 35 61 34 35 36 62 63 64 65 66 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 17 6 16 18 47 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 57 58 59 60 61 62 63 64 65 66 -4.0608 0.5028 -6.3117 -5.2387 -2.2636 -1.2711 2.3049 3.2533 2.6629 3.9327 -3.0041 -3.0076 -2.3426 -1.6732 -1.2677 -2.8623 -1.8507 -2.5096 -2.1568 0.0494 -2.9518 0.9153 -4.306 -2.3258 -4.9953 -4.3827 -3.0469 -6.459 4.255 5.5583 6.5521 5.833 8.0952 7.8205 7.1015 9.4514 -4.0256 -3.8243 -3.1322 -1.9244 -3.0785 -1.7539 -0.9161 -0.2879 -1.1852 -1.2534 -1.074 -3.4093 -1.8227 -2.8172 -1.5265 -2.7776 1.0707 0.4824 -4.8319 -1.2786 -2.5691 -7.2231 -6.797 6.3679 5.0828 8.5862 7.3031 9.4944 9.6991 10.2234 -1.7209 0.7214 2.416 4.5128 -3.1773 -0.306 0.573 -0.0559 1.7351 1.8981 -4.3031 -4.3261 -5.6291 -4.9636 -5.8333 -1.9632 -0.9294 0.0971 -0.1644 0.1827 1.1083 0.0055 1.0665 2.3316 2.2615 3.4589 3.5274 3.8448 0.8122 0.631 1.5857 -0.4998 0.2786 1.4096 -0.676 0.0904 -4.2556 -4.966 -3.3396 -5.6485 -6.4393 -5.5461 -4.1883 -5.5172 -6.8887 -3.2601 -1.44 0.5462 0.9116 -0.3799 -0.1051 -1.0343 -1.0557 0.5175 0.1431 2.3719 4.4724 4.0514 4.2513 2.4773 -1.2636 2.1611 -1.5601 0.5462 -0.9727 0.5465 -0.8602 0.8216 0.1274 0.6373 -0.6738 -0.3017 -1.2751 -0.5668 -1.8386 -1.4876 -0.1601 1.3631 -0.5163 1.7402 0.5499 -0.9852 -1.4623 -2.3703 0.8595 -0.192 0.808 -1.4304 0.4681 1.1053 0.4364 0.7275 1.0661 0.2571 -0.7291 -0.1616 -0.3779 0.6075 0.9439 0.1749 1.1602 1.5349 -0.5525 1.7198 1.8191 -1.5278 -0.4416 2.6635 1.9068 0.174 0.8291 -0.7467 -2.04 -1.9483 -2.6216 -3.3083 1.7583 1.0782 -1.6468 -2.2935 0.274 1.3867 1.298 1.0153 -0.703 -0.9721 0.7971 0.001 1.7592 2.529 1.6251 0.9058 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0184467900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.4472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18411695508718870777 10305334 12 18334573534180610810 10675989 125 17767136306096313921 11093857 5 18339658827705824582 11763715 3 17470758931446263629 12988421 55 18263922142742511341 13165053 371 17402898821515483721 13560911 23 18338784728793279864 14150023 24 18263640672081547925 14190465 44 18342457062489967716 14844126 61 18268995460896732235 15131766 46 16590870266867014924 15684973 49 18200572761842402063 18393751 57 18265347127082076973 19304144 158 17971195829813572805 21033648 29 18269573649446678885 21304303 282 18411981352157512607 21639891 77 17988365995705232049 23522609 53 17823439222202652620 3504750 166 18334568054297427518 4073 2 18412829097419279870 42626532 9 18123468542602329451 44880168 125 14057018129803149864 49967989 163 18267317589484131982 5080951 261 17968087659567271055 6009941 240 18273214188860419136 6058803 2 17825406321033754580 6691757 9 18342179959704912649 9896288 288 18336555971226098971 9961470 85 18269281166716909910 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 687.5 20.52 7.32 1.61 54.77 11.46 0.43 -16 -7.22 -18.3 -2.63 0.22 0.27 -2.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1486.771 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 377.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 116 176 117 62 155 80 148 152 45 91 132 83 157 39 106 168 111 55 154 87 160 53 18 134 97 162 34 79 23 9 93 94 104 128 101 95 69 145 11 179 25 24 3 68 140 172 138 32 133 42 158 103 76 49 125 139 26 141 92 72 57 20 143 171 77 110 174 48 124 149 51 81 164 37 109 6 126 169 75 159 122 130 15 27 64 170 66 21 119 41 44 113 151 8 33 156 107 105 100 166 123 108 67 7 173 59 180 58 43 182 115 29 56 177 88 10 52 28 147 30 50 153 102 99 142 65 63 74 36 127 86 70 136 14 146 85 82 38 5 46 114 73 60 71 13 17 161 112 40 131 175 16 181 121 19 47 137 135 84 12 144 22 89 61 35 178 4 78 129 165 98 120 167 96 163 54 2 90 31 150 118 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.57 10 -0.23 11 0.3 16 0.57 17 0.36 19 0.44 2 -0.57 20 0.57 21 -0.14 22 0.32 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.56 29 0.46 3 -0.36 30 0.05 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 0.14 4 -0.36 46 0.37 5 -0.73 55 0.15 56 0.15 57 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 8 10 29 cation 5 11 12 13 14 15 rings 5 3 4 25 26 28 rings 5 7 8 9 10 29 rings 6 21 23 24 25 26 27 rings 6 30 31 32 33 34 35 rings 36 1 1 0 0 0 0 0 1 2