165055 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 5 29 10 15 13 16 6 11 12 6 7 17 18 19 8 9 10 20 14 21 13 22 23 24 25 26 27 14 28 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 17 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 -2.157 2.3872 3.3993 -2.8108 -1.9787 -2.9443 -0.5381 0.2647 -0.049 1.5942 -3.1416 -3.6672 2.1021 1.2804 2.4187 3.8401 -2.2003 -3.9719 -2.774 -0.1245 -0.6687 -2.3862 -4.1215 -3.1632 -3.5326 -4.7287 -3.3976 1.6072 -3.0851 3.0973 1.4221 2.7905 3.7974 4.8931 3.3002 1.5632 -1.707 0.411 -0.5295 0.4642 0.5949 0.447 -0.632 1.5103 -0.6481 -1.786 -0.3337 0.415 1.4941 -2.7987 1.5353 -0.4235 0.6679 1.5438 -1.4617 2.366 -2.0799 -1.7525 -2.6083 -1.1505 -0.2812 0.5895 2.3547 1.5581 -3.5593 -3.2393 -2.4715 2.4596 1.3642 1.6181 -2.0102 -0.8953 0.5923 0.9871 -1.1165 0.0615 -0.6604 -0.9919 0.0804 -0.5705 0.3159 2.1562 0.1764 0.5019 0.022 1.3511 -1.7178 -0.3225 0.5864 -1.5756 0.331 -0.4177 -0.1745 1.0416 2.8741 1.8879 2.6814 1.0752 -2.3003 -0.3737 0.1278 0.9981 0.765 1.5984 2.3005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000284BF00000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.3585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18337388365219059114 11471102 22 18342741814314923153 12202030 40 18187367580026396559 12251169 10 18200324328565018107 12382932 28 18272931647829829995 12491281 212 15841553028202116128 12892183 10 18200052702090723059 13296908 3 18335985272439005487 15219456 202 18410007706656443300 15309172 13 18128244774153791640 15375358 24 18335405868740381213 15527383 91 18059030371019131002 15775835 57 15985115110642664753 16945 1 18272359893515523604 17844478 74 18335423464978767373 18186145 218 17846210129230077712 18981168 100 11527365135029785778 19049666 15 18191016807537147045 19784866 240 14418123024373035643 200 152 17630874088328347623 201361 129 17203334424668956856 20279233 1 18334851714863859061 20603629 256 18201165373124306058 20645477 70 18057872576542613622 20715346 28 18335134254744610940 21061003 4 18341332279121368473 232386 152 16371001923176708409 23402539 116 11747474109285270968 23526113 38 18193251058383713549 23557571 272 17749102249532308644 23559900 14 17968658190596951446 2748010 2 18339636724990793988 458136 41 18342185509330042972 568465 68 18268153234725345552 6049 1 18263086534894557732 7615 1 16486674884240741109 77492 1 16630517419234347933 81228 2 17676205737255641021 88987 49 16806161043064934269 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 306.68 6.44 2.2 1.55 0.62 1.33 0.16 0.3 3.21 -1.59 0.01 1.3 -0.37 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 621.14 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 46 58 35 30 38 34 9 57 55 14 32 47 29 45 10 54 1 60 51 12 26 48 53 27 18 49 31 16 13 59 44 28 3 20 23 37 50 24 11 15 56 40 22 21 41 36 19 8 6 52 25 42 17 43 33 7 4 39 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 0.08 11 0.27 12 0.27 13 0.08 14 -0.15 15 0.28 16 0.28 2 -0.36 20 0.15 21 0.15 28 0.15 29 0.4 3 -0.36 4 -0.81 5 0.42 6 0.27 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 6 7 8 9 10 13 14 rings 16 1 0 1 0 0 0 0 1 1