1332849 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 16 16 8 8 8 8 7 7 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 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 14 14 14 17 17 17 18 19 19 19 20 21 21 22 22 23 11 12 16 15 17 15 20 23 18 12 16 30 16 18 33 10 11 13 12 15 14 24 25 26 27 28 29 19 31 32 20 34 35 36 21 22 37 23 38 39 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -2.4724 0.1931 -1.1104 -2.9473 4.5353 1.8193 -0.3663 1.8775 -3.9973 -2.6621 -4.0386 -1.7637 -5.2037 -5.2172 -2.2861 0.5196 -0.6779 2.4737 0.6207 3.9435 4.8065 6.0862 5.8674 -6.1251 -5.151 -5.2952 -4.9454 -5.8089 -5.858 0.0249 -0.5248 -1.4432 2.5234 0.9759 1.3938 0.4891 4.5792 7.0479 6.5182 -2.2449 -2.8662 1.9514 2.6175 -1.1222 0.7191 -0.677 -1.1946 -0.1773 0.3168 -1.554 -0.7014 0.687 -2.448 1.7083 -1.5381 3.3144 -0.1253 3.377 -0.1216 0.7397 0.2362 -0.897 0.1224 1.4559 1.1818 -3.5029 -2.3551 -2.1844 0.2211 3.7044 3.9105 -1.8273 4.4078 2.7773 2.9641 1.6211 0.6477 -1.6161 0.1995 -1.5132 -0.551 0.6483 -0.3229 0.9494 0.097 -0.3676 0.2197 0.1635 0.2441 0.1482 0.2479 0.3002 0.1257 -0.5374 -0.6272 0.3376 -1.4027 0.3385 0.9063 0.5722 -0.176 0.0748 -0.5302 1.2205 0.4131 -0.6167 1.1484 0.3672 0.385 -1.1361 -0.8349 -1.4874 -0.9125 -2.4083 1.4884 0.8427 -0.6517 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0014567100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.83 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18271514412772224890 10670039 82 18262816085985061316 1100329 8 18119530092242363371 11014199 57 17765705111804743934 11595378 159 18116689916716647392 12011746 2 18411692167371555549 12107183 9 17686329872672778706 12236239 1 17748826328296249850 12403259 415 17846773027506280738 12596602 18 17676203606835453858 13140716 1 18267030638344523153 13402501 40 18272088288114897482 14117953 113 18337392647739570197 14341114 176 18410296912843429138 15196674 1 18410575136287368457 15961568 22 18262241127266858364 167882 2 17900263301735508973 18336668 15 17967814984968241348 19784866 170 18413109433607158235 200 152 14129057019194562834 20642791 13 18342182125149008299 20642791 178 18335434499388301037 21033648 29 17917698120035313938 21267235 1 18336833095316431923 2297311 6 18409455790727453326 23402539 116 18409725175381879159 23557571 272 18340493265955141340 23559900 14 18339915013408018313 24941158 1 13457942837145491476 335352 9 18408322194840525285 34934 24 18336260142563344195 350125 39 18343022220129919296 3524813 1 18202274806041639520 4214541 1 18412825759685910826 5104073 3 18270677568005975634 59554788 191 18337110172267249983 59755656 215 18201444627808652926 9925002 15 17626939025916545623 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.59 12.26 3.56 0.99 11.4 2.28 -0.26 -3.64 3.37 -2.6 -1.49 0.34 0.06 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 921.7 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 82 50 84 85 27 77 31 60 3 70 51 33 35 38 83 86 41 94 61 20 39 81 62 19 43 5 29 79 89 28 63 37 9 75 34 57 54 91 59 36 90 55 17 78 66 64 26 95 47 8 87 73 14 21 71 93 53 56 18 40 42 12 25 72 58 44 65 48 24 92 11 49 16 74 6 88 23 76 69 52 80 4 7 32 45 30 15 10 13 22 46 2 67 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 -0.09 11 -0.14 12 0.1 13 0.18 14 0.18 15 0.81 16 0.5 17 0.28 18 0.71 2 -0.38 20 0.05 21 -0.15 22 -0.15 23 -0.01 3 -0.43 30 0.37 33 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.28 6 -0.57 7 -0.49 8 -0.49 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 5 5 20 21 22 23 rings 23 0 0 0 0 0 0 0 1 11