4863108 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 8 8 8 7 7 7 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 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 9 11 12 13 13 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 12 19 14 20 10 6 7 16 8 10 21 11 8 13 11 10 12 15 22 14 23 24 25 17 18 26 27 28 29 18 30 31 32 33 34 35 36 37 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 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 2.4023 4.7571 -0.0621 -4.6783 -1.185 -4.3544 -3.6025 -2.5402 1.211 -0.0448 -3.0211 2.3986 -3.7331 3.5901 1.215 -6.0698 3.594 2.4064 2.183 5.5339 -1.0721 -2.5023 -4.4416 -4.0867 -2.7788 0.3253 -6.1935 -6.3554 -6.6808 4.5186 2.4118 1.2225 2.9942 2.1675 5.8475 4.9666 6.4261 1.6916 0.2699 1.5294 0.1222 -0.3397 1.3424 -0.6855 0.0711 -0.3413 0.3813 1.2974 0.3346 -2.0658 -0.3773 -1.729 -0.2075 -1.765 -2.441 2.2069 0.7054 -1.2675 2.1778 -2.6405 -2.0641 -2.6004 -2.2957 -0.5921 -0.961 0.6901 -2.3259 -3.5206 1.8658 1.9058 3.2986 -0.1502 1.413 1.2099 -0.1849 -0.4587 0.8413 -0.0383 0.0119 0.4225 -0.2636 0.0754 0.2351 0.3843 0.4886 -0.0451 -0.7692 -0.1844 0.376 -0.2428 -0.0438 0.2364 -1.4957 0.6552 -0.3854 0.8373 -0.1635 -1.8053 -0.7452 0.635 -1.2581 0.4953 -0.1148 -0.1496 0.3552 -1.8948 -2.166 -1.4358 1.2617 1.268 0.2743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004A348400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.7086 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.535 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18343021129398539439 11471102 20 18334859394286626066 11806522 49 18412825785471519176 12107183 9 17692535507577779059 12236239 1 18202003205057520489 13167823 11 18413107251827036471 13760787 19 18342458136299856895 13836976 161 18408326609423320886 14341114 176 18412269410944547759 14576447 43 18342170098396898631 15196674 1 18340769239036606187 15242433 33 18341612594820685159 17834072 33 18413386540580802543 18186145 218 17458344147824661763 18681886 176 18343298206449447546 200 152 18343863308049498393 20612939 158 18187372055408913900 20645477 70 18339643330424154718 21033648 29 14779814022854987597 21054139 6 18339070609499360374 21267235 1 18341058436470204875 21709351 56 18261387879528966237 221490 88 18337677541272845091 2255824 54 18260833691572832138 23402539 116 17458339745235328396 23402655 69 18410855430184833479 23557571 272 17489314048657574913 23559900 14 18271795878621099273 300161 21 18412256225384217583 3004659 81 18339361868463987295 3060560 45 18335143085751558206 34797466 226 17060341855139907776 3545911 37 18411136939758561899 4072396 5 18187634805013607050 4214541 1 18340486677913055081 42630746 31 18410573985742366294 46194498 28 17749390386134891589 474 4 18113903796426075212 5104073 3 18339081475708039059 5281201 14 17968096387288859677 58051976 100 18411701010862192471 58051976 378 18410857663536334911 602551 16 15913030062883877695 67856867 119 18338231694917173996 77779 3 18411702058744444155 9709674 26 18408892836405653483 9971528 1 18334860485519464820 9981440 41 17400079067922093241 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.04 11.85 2.19 0.85 7.16 0.44 -0.15 -0.12 -0.35 -1.06 -0.31 -0.21 -0.27 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 805.886 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 10 15 1 13 11 9 6 7 17 12 2 5 14 4 16 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.36 10 0.54 11 0.14 12 0.08 13 0.18 14 0.08 15 -0.15 16 0.26 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.28 21 0.37 22 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 4 0.31 5 -0.49 6 -0.71 7 -0.33 8 0.06 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 4 6 7 8 11 rings 6 9 12 14 15 17 18 rings 20 0 0 0 0 0 0 0 1 2