55974773 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 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 10 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 14 15 15 16 16 17 17 18 18 18 19 21 21 22 22 23 24 24 25 26 27 27 28 25 14 20 10 10 11 12 14 13 16 33 13 20 19 43 44 23 13 29 30 18 31 32 15 19 21 17 22 20 24 34 35 36 23 25 37 27 38 26 28 39 26 40 28 41 42 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 5.7248 0.5402 -4.5793 3.6454 3.4606 0.2063 -2.2119 -2.8416 1.0215 3.5219 -1.0209 0.7052 -2.0993 0.9104 2.183 -3.1967 -4.0405 1.6062 2.2244 -3.8436 3.3654 -3.3609 3.4483 -5.0385 4.5892 4.6307 -4.3571 -5.1932 -1.1597 -1.045 1.2499 -0.1516 -1.613 1.0655 2.4787 1.9629 3.3488 -2.7166 -5.6995 5.5925 -4.4815 -5.9668 0.1321 1.0374 -1.3316 -0.8887 -1.0348 3.6054 2.6723 -1.9318 -0.4871 -1.7866 1.4694 2.5939 -2.5662 -2.1666 -1.561 -1.1176 -0.5023 0.4723 0.3094 -3.3827 0.7571 -0.8872 -1.2079 1.5856 1.3109 1.2467 -0.6541 0.6053 2.5235 2.3541 -3.499 -2.7836 -1.2911 -2.2971 -0.3714 -4.2848 -3.2922 -3.5365 -2.1857 1.731 1.1331 1.0232 3.3878 3.087 1.0683 2.382 -0.7023 -2.2013 2.172 0.2152 2.1937 -0.1336 -1.0163 0.8801 0.1812 0.9445 -0.486 1.2343 -0.1648 -1.0504 -0.6413 -0.7725 0.3346 1.2948 -0.043 1.201 -0.8638 -1.6006 0.3326 0.6139 -0.4882 0.1101 -1.324 -0.22 0.0686 -1.5591 1.5964 1.905 -1.8247 0.9894 0.646 2.3182 -1.3381 -2.4639 1.4682 0.3971 -1.9701 -0.0094 -0.0843 0.6157 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03561B7500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.4515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.038 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 13335003993902110472 11089746 13 18340481179896201559 11595378 159 16009026134019293397 12403259 415 18410299137525744448 12422481 6 17315329489611151930 12596602 18 16081375223081804980 12788726 201 17842271463525285601 12925494 130 18263361383555135513 13402501 40 18337954489676065053 13583140 156 18336267860155526807 13944108 23 17834675989681882781 14178342 30 17603877706228006875 14466204 15 18334007268691012218 14848178 96 18343012320067050816 15475509 84 17684358461124337314 17868525 174 18411413974192723890 17980427 26 18266156457918472622 20775530 9 12903264398548077473 20832881 197 18337674110279979050 21033648 144 17988358290597316188 21033648 29 18408880754593688296 21279426 13 18264213509060715222 21315764 268 18411140281179782283 21475661 188 18411415116110835508 22122407 14 17916317052338638873 2838139 119 18272646810405670085 5081480 168 16914006623879819109 508706 21 18334291002752013591 5265222 85 18042427853616230438 57724786 102 17988376956499051360 5895379 119 17341248156642394889 6086070 43 18340471279849020982 633830 44 18411409644438571166 7226269 152 18342172259419167224 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 520.57 11.78 3.63 1.59 2.26 0.79 -0.22 6.59 -1.01 -1.31 -1.19 0.38 0.02 2.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.399 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.9 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 64 165 114 41 171 150 216 197 221 185 37 147 196 119 169 112 40 141 207 223 142 226 189 85 176 138 102 149 201 215 68 206 178 192 155 77 26 83 122 212 60 162 157 54 161 182 181 204 131 208 134 198 103 65 184 210 174 168 137 4 224 9 67 135 59 209 124 53 35 120 105 218 38 44 188 163 56 111 121 51 72 200 49 5 220 84 193 76 167 180 8 95 213 94 99 98 62 86 63 219 186 173 179 24 145 191 152 79 75 211 92 43 190 158 52 48 16 217 46 57 69 203 166 139 222 20 177 101 29 23 123 71 140 127 78 153 14 156 164 108 30 106 15 160 104 87 148 117 227 70 159 88 34 61 172 19 144 58 151 80 136 113 118 66 214 115 170 91 100 97 125 50 10 143 154 11 45 25 116 13 187 109 90 205 110 33 133 73 175 74 12 225 27 22 96 32 194 183 82 81 130 132 7 107 47 128 93 39 17 36 21 89 55 146 18 199 129 42 3 2 195 28 31 126 6 202 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.19 10 0.91 11 0.36 12 0.3 13 0.44 14 0.54 15 0.09 16 0.1 17 0.09 19 0.1 2 -0.57 20 0.69 21 -0.15 22 -0.15 23 0.13 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 -0.15 3 -0.57 33 0.4 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.52 6 -0.66 7 -0.55 8 -0.66 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 6 15 19 21 23 25 26 rings 6 16 17 22 24 27 28 rings 6 7 8 13 16 17 20 rings 28 0 0 0 0 0 0 0 1 30