67562672 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 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 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 28 29 30 30 31 32 32 33 34 35 35 36 36 37 34 37 17 10 33 14 15 16 11 17 47 18 19 22 20 54 55 28 29 27 12 13 38 14 39 40 15 41 42 43 44 45 46 23 24 18 20 21 25 21 26 27 48 49 28 50 29 51 30 52 31 53 32 56 57 31 58 59 33 60 34 35 36 61 37 62 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 -5.6641 -2.7747 2.1513 0.1788 -2.5583 0.9249 3.4943 3.74 -5.9253 1.5096 -0.186 -1.2565 -0.7993 -2.0426 -1.579 -3.6821 2.0142 3.0867 4.5027 3.8391 4.7398 2.9444 -4.8751 -3.6093 5.2162 5.7369 1.6159 -5.9578 -4.7487 6.2003 6.4583 0.3967 -0.4737 -1.8523 -2.6092 -3.9645 -4.1917 0.2061 -1.9615 -0.8122 -0.0215 -1.4843 -2.8494 -1.4006 -0.8916 -2.08 0.8861 2.8532 3.6592 -4.9781 -2.7023 5.0244 5.9507 4.3251 3.0734 -6.9118 -4.7435 6.772 7.2284 0.197 -2.2287 -4.7297 -4.0557 -3.4022 0.8197 -2.6898 2.2431 1.8068 -0.4959 2.9871 2.1477 -2.3408 2.232 1.145 3.5288 0.9563 3.3242 2.2114 1.1269 0.7828 -0.4843 1.6392 0.8512 -1.6891 1.6618 2.7294 -1.5432 1.1468 -2.1011 1.6541 2.674 -1.2257 0.0978 -2.2809 -2.6504 -2.9587 -2.9506 -3.3133 -3.5846 2.4255 1.4296 0.1913 4.2859 3.9274 0.241 0.5121 3.0967 4.2714 1.9759 -1.5069 -2.5118 1.2588 3.1564 -2.5787 2.173 3.569 3.497 1.2393 3.061 -2.0249 0.3197 -2.158 -2.698 -3.3697 -0.8504 -1.0547 2.9047 -0.9946 0.3444 1.2022 0.4841 -0.0373 -2.1575 -0.7997 2.0206 2.1294 1.4933 0.8309 0.1932 -0.4908 1.7235 0.7548 -0.453 -0.0156 -0.7854 1.0942 -0.0347 -1.7791 -1.026 -1.7362 0.5103 -0.8993 -2.5656 -1.9664 -2.3176 1.1864 0.1954 0.3181 1.4689 1.2206 -0.1108 3.0269 2.9218 2.433 1.3367 2.2532 1.0257 0.0601 -0.6305 -0.0436 0.2012 2.1704 0.9918 0.9672 -2.1923 -0.7678 -2.0213 -0.6293 0.5348 -0.5908 -3.5793 -2.4314 -3.0517 2.2411 2.4509 1.9845 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0406ECB000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.8287 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18335707199424851862 11991303 11 18187364303557226023 12539747 363 17028555129249515827 12788726 201 17970054750541850651 13165053 103 16842499842946208662 13911987 19 18265897960979605425 14347329 18 18333725823288845271 14930077 153 17751099078575556668 14932702 115 18270949198706569097 15001296 14 18188768486752811101 15968369 153 17915438675617677939 15975801 100 17677035838279728997 16067689 391 17416137070437058958 17138139 8 17916010275155438800 17852330 162 18265346165578777892 18603816 31 14688943549397115318 19311894 1 18127151696887931616 20764821 26 18267001930804540699 20775438 99 17914868028598137492 221357 26 18199196259747722238 23536364 44 18272374191155547319 23576562 1 18115888411690604004 24941158 1 14997943781131883891 4058900 60 18048038467772820009 437795 70 18265605658580362699 463206 1 18200014171781335233 508706 21 18336819892655451131 5171179 24 18057034938246332283 66674814 147 17908989803481415950 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 725.54 14.36 5.85 2.33 6.64 2.12 0.1 -0.1 11.7 -9.64 0.34 0.28 -1.22 2.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1581.347 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 398.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 23 171 168 27 162 28 158 142 64 88 77 93 78 42 135 72 55 11 100 12 97 163 61 119 109 166 124 50 104 65 178 90 24 129 83 154 53 136 8 51 169 45 140 81 176 40 149 145 101 125 177 66 86 2 102 43 121 80 110 31 6 95 150 30 60 73 172 3 57 134 91 48 117 127 38 14 108 165 76 39 52 146 130 174 137 103 112 71 7 25 159 181 63 138 161 106 113 141 128 41 44 182 82 59 143 94 131 147 62 157 47 155 114 132 156 139 151 19 167 170 49 120 148 70 46 92 84 22 10 79 58 16 179 107 164 87 29 111 69 34 133 9 26 116 160 20 4 144 123 68 17 74 152 13 35 98 32 115 33 126 99 36 180 175 173 54 21 118 67 18 105 153 122 15 56 85 96 89 75 5 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.12 10 -0.41 11 0.3 14 0.37 15 0.37 16 0.1 17 0.71 18 -0.24 19 -0.15 2 -0.08 20 0.08 22 0.44 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 28 0.16 29 0.16 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.14 34 0.04 35 -0.15 36 -0.15 37 0.16 4 -0.02 47 0.37 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 0.05 8 -0.88 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 3 acceptor 1 5 cation 1 6 donor 1 7 cation 1 8 cation 1 8 donor 1 9 acceptor 5 2 34 35 36 37 rings 5 4 10 27 32 33 rings 5 7 18 19 20 21 rings 6 19 21 25 26 30 31 rings 6 5 11 12 13 14 15 rings 6 9 16 23 24 28 29 rings 37 0 0 0 0 0 0 0 1 5