54433445 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 4 5 20 56 20 5 6 23 7 24 8 25 26 9 27 15 28 29 10 30 11 31 32 12 33 34 13 35 36 14 37 38 16 39 40 20 41 42 17 43 44 18 45 46 19 47 48 21 49 50 22 51 52 53 54 55 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 6 23 3 1 5 1 4 7 24 3 1 7 5 27 9 10 30 3 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 0.2766 6.5448 5.1772 0.4271 -0.4902 1.7659 -1.9423 2.8894 -2.7882 -4.2629 -4.727 -4.1128 -4.4933 -3.9293 4.2561 -2.3985 -1.8857 -0.3581 0.3308 5.3389 1.8467 2.5348 0.0304 -0.1723 2.0272 1.7233 -2.3366 2.937 2.6396 -2.4042 -4.7867 -4.5652 -4.4965 -5.8197 -3.0257 -4.4575 -4.1411 -5.5861 -4.3069 -4.3124 4.5297 4.216 -2.0195 -2.0175 -2.2569 -2.2934 0.0069 -0.0827 0.1219 -0.0618 2.244 2.0859 2.3275 3.6188 2.1958 7.2522 -2.6638 -0.5512 -0.2927 -1.6339 -2.8019 -1.6089 -2.5546 -1.1411 -2.6936 -2.4259 -1.3292 0.0563 0.6605 2.0691 -1.0964 2.1096 3.5315 3.6259 3.1414 -0.6077 3.3254 2.8812 -0.655 -3.5787 -2.601 -0.9405 -2.2255 -1.8049 -0.1462 -3.026 -3.3555 -2.1816 -1.6358 -1.2504 -0.0157 0.7272 0.0181 0.706 2.734 2.4556 -2.0987 -0.4179 1.7511 1.4382 4.194 3.9095 3.0424 4.6705 2.0794 3.6944 2.746 4.3785 1.8281 3.0026 3.4773 -0.2327 -0.5784 0.477 -1.3177 0.4071 0.6248 1.0409 0.665 0.1034 -0.3676 -0.2853 -1.2501 -1.0111 0.3433 0.5562 0.7884 0.575 0.8183 0.8754 -0.4023 -0.1469 -0.3171 -1.5981 0.1752 1.3117 1.4306 1.9094 1.6233 -0.7693 -0.2857 -1.329 -0.5406 0.7391 -2.2787 -1.1909 -1.1138 -1.8079 1.1579 0.4236 -0.2303 1.5086 1.1355 1.6475 -0.3853 1.3535 0.0266 1.7639 1.7296 1.0654 -0.5707 -1.264 0.5246 -0.1286 -1.8123 -1.508 -2.4514 -0.1235 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033E96A500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.1686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 18341323440431835082 10429389 16 17771925847920473710 10454371 7 18342186549065836012 10670039 82 18411696548291139762 10871710 139 18197773298707036889 1100329 8 18410015437930184321 13615921 28 18341320176356884981 14117953 113 17688019817401523597 14251764 75 17552645747136148705 14295343 760 17915202151937513006 14647877 51 18198897187994568872 15297060 5 18059577919014081546 161222 10 17979662068434156260 18336668 15 18187364337273470733 20765182 5 18411135805724003224 373842 8 18266733778700558416 437795 70 18126028004531327206 463206 1 18410863169906467833 9543594 6 18412537739052908432 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 435.14 11.57 5.65 1.18 10.98 4.23 -0.25 -4.41 -2.05 -2.03 0.51 0.12 0.31 -2.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 819.221 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 269.8 Conformer RMSD 7 2011.09.13 1.4 Diverse Conformer ID List 6 2012.02.08 1 42 62 3 119 93 97 155 107 104 11 150 81 83 90 187 122 100 94 103 99 28 36 73 18 113 35 156 108 52 175 37 54 196 136 33 88 41 135 87 192 80 57 186 188 15 19 157 115 64 169 121 161 67 181 182 46 116 133 44 158 34 82 84 78 7 38 163 130 139 112 146 111 126 180 59 129 85 193 148 27 151 60 68 137 177 149 4 101 154 6 142 5 2 79 109 105 190 32 183 45 140 72 178 40 165 167 17 160 170 199 96 26 58 176 147 198 16 21 29 10 117 12 8 197 144 23 66 39 98 51 159 65 89 76 145 31 141 132 120 70 25 131 123 48 43 152 9 50 174 106 114 92 75 168 24 49 55 166 86 102 189 53 61 30 20 118 179 173 110 128 63 164 191 153 91 13 143 95 195 162 184 185 22 134 71 77 125 14 172 69 56 171 194 47 74 127 138 124 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.3 10 0.14 15 0.06 2 -0.65 20 0.66 23 0.1 24 0.1 27 0.15 3 -0.57 30 0.15 4 -0.05 5 0.09 56 0.5 6 0.09 7 -0.19 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 20 anion 22 2 0 2 1 0 1 0 1 1