38988460 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 16 15 8 8 8 7 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 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 4 6 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 -5.1385 1.8247 0.6485 3.1501 1.7536 1.8278 2.5979 1.9388 4.0261 -0.6823 -2.5856 -1.2296 3.3336 -1.4913 -3.3945 -2.8473 -3.125 4.6378 -5.2449 2.6247 1.8803 1.8891 0.9178 2.5009 4.0534 4.5245 4.6189 -0.6174 2.5028 3.3596 -1.07 -3.457 -3.5342 -3.9019 -2.3477 5.4777 4.6309 4.8109 -6.2575 -5.0331 -4.5413 0.0075 -0.1609 -1.2322 -1.0887 0.3663 0.9614 2.1832 3.337 1.958 -0.9375 0.4314 0.131 -1.8362 -1.7057 -0.3364 -1.4052 1.5871 -2.5991 0.3391 2.4577 0.6351 3.1401 3.5048 4.2656 1.6708 1.173 2.8724 0.7344 -2.5367 -1.1602 -2.5401 -2.0254 2.3495 1.2544 2.0747 -1.9103 -3.2712 -3.1888 0.6734 -0.5639 1.1266 -0.1844 0.7057 0.3906 0.5132 2.1168 -0.5174 -0.341 -1.0916 -0.8272 0.2662 0.849 0.9764 -0.6779 -0.5714 0.0115 -0.6988 1.6299 -0.5852 -1.9644 0.7197 -1.481 -2.1685 -0.7311 -0.9453 -1.8845 -0.249 -0.7154 1.6367 -0.8039 -1.5372 -1.1256 -1.3511 0.9588 2.3262 2.229 -0.4462 0.2792 -1.4898 -2.2054 -2.5424 -2.2479 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0252EAAC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.4736 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17023188180563673075 10498660 4 18127690641784196329 12596602 18 11603111513934259325 12670545 47 16008755744563903699 13009979 54 18058183751471390112 13583140 156 17894352159878947459 14115302 16 18060418019023175539 14250199 8 18336270118928022696 17492 89 18339929319443505759 1813 80 18265052436580258330 18186145 218 18040990752688702547 18335252 114 18336818698886820997 192875 21 18202559562531697469 20612939 158 18335709338523962262 20645476 183 18198625621475592543 20645477 70 18408041822868653519 20671657 1 18342463659659233816 21304303 282 17049334855072878780 2255824 54 18408040710831158090 231179 274 17749667497319599972 23402539 116 17346306047948782607 23557571 272 14261356834102003707 23559900 14 18342731927284955331 23598291 2 18341623568224528920 2838139 119 17315606571221363173 312423 11 18272943721378648603 3286 77 17489296460850562569 474 4 18188211021445954120 633830 44 18186791496559051007 7364860 26 18412268371873425568 90127 26 17822008710076319957 9971528 1 18340764858639404234 9981440 41 17834955656893489472 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 376.12 10.14 2.87 1.49 4.47 1.21 -0.17 -0.87 3.73 -4.49 1.06 0.92 0.52 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 718.329 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 233.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 4 37 23 64 79 83 34 29 17 84 18 58 61 46 77 59 73 70 3 54 60 56 26 7 31 63 76 45 27 82 52 22 10 50 57 72 78 80 12 6 21 14 20 68 86 11 30 15 43 19 69 13 47 28 62 75 48 38 51 81 87 36 9 24 88 40 32 8 65 5 85 41 2 53 71 55 25 66 42 44 74 35 16 33 39 67 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.33 10 0.08 11 -0.14 12 -0.15 13 0.28 14 -0.15 15 0.1 16 -0.15 17 0.14 19 0.23 2 1.51 21 0.36 28 0.15 3 -0.35 31 0.15 32 0.15 4 -0.55 5 -0.7 6 -0.9 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 19 hydrophobe 1 5 acceptor 3 7 8 9 hydrophobe 6 10 11 12 14 15 16 rings 19 1 1 0 0 0 0 0 1 2