10763689 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 45 46 47 48 49 50 51 52 53 54 8 8 8 8 8 8 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 9 14 38 3 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 26 19 27 20 28 24 29 21 22 8 22 35 9 11 30 10 31 32 12 33 34 14 17 13 16 14 15 18 19 20 36 21 37 23 38 20 24 25 24 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 11 30 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 0.717 3.4379 4.7442 -5.2176 -4.4802 0.2161 0.2265 -0.7518 -0.1293 0.4891 -1.5399 1.2694 0.5967 -0.8865 1.3362 2.6649 -2.7559 -1.5338 2.7249 3.3875 -3.7385 0.623 -2.9491 -3.9294 1.6669 0.5633 3.6705 5.4988 -5.9207 -1.4407 0.6341 -0.9058 1.1275 -0.2965 0.6561 3.1926 -3.1014 -0.9561 -3.2106 1.3279 2.5999 1.8446 1.5379 -0.0632 0.0732 4.2447 4.2497 2.7231 6.5607 5.3081 5.2559 -6.0025 -5.4514 -6.9337 -1.9907 -2.1506 -0.7804 -1.7532 0.1682 4.6681 2.3419 2.1101 2.2375 0.9873 0.8349 0.1397 -0.5652 -0.4596 -1.3305 0.0561 0.9861 -1.6177 -1.4062 -0.7155 -0.0441 3.6061 -1.8753 -1.2481 3.5608 -1.2801 -3.5161 0.1998 -1.1633 2.9651 3.0271 2.5943 1.2964 0.3725 1.542 0.5976 1.9924 -2.5134 -2.7601 2.9259 3.1617 4.5691 -0.9885 -0.3939 -1.942 -3.9752 -3.5915 -4.054 0.0111 0.1291 1.2049 -0.0778 -1.3961 -1.5766 -1.4009 -1.1657 0.8491 0.1178 -1.756 -0.4921 -0.5628 0.4811 1.8895 2.5253 0.1693 1.5572 0.5383 0.4208 -0.3774 1.6494 -0.3885 0.6548 -0.2725 0.7396 -0.799 -0.9559 0.6988 0.0434 -2.0394 -2.6259 -0.8291 0.1394 1.1913 0.4149 1.8734 2.5798 3.3628 2.9841 -1.018 2.4312 -0.6236 0.8898 1.2789 -2.8632 -1.6318 -2.4233 -3.03 -2.4878 -3.3452 -1.6385 0.0966 -0.7239 0.3193 -0.9361 0.4987 1.0665 2.1536 1.204 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A43DA900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.9094 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 16515955965995255089 11488393 25 17899434248165931169 12236239 1 16443338758782317443 12403259 226 18198622125488413602 13134695 92 17988919002983344971 13140716 1 17415538056138903962 133893 2 17971215809061949505 13544653 18 18059851736269928587 140371 6 18411146860879827947 14955137 171 18200315566304272248 15664445 248 18261112984811372506 16114785 44 15086562048368434384 17357779 13 18272075076927337721 1813 80 18409174294207126809 20600515 1 18340499905974652371 21033648 29 18059555997991645739 21285901 2 18198890431799450374 21703447 108 18266452106335161482 23419403 2 18199728341406995697 23557571 272 18264476296302079956 23559900 14 18263351650873704651 3298306 158 17756436211402256684 38695281 34 17834114530282183296 46194498 28 18188207731917730319 5104073 3 17845088459528574826 6669772 16 17832149698761446436 7495541 125 18041565848857032011 81228 2 18052561896963197739 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.61 8.83 4.08 1.99 5.11 4.25 0.17 -6.76 -0.47 -2.24 2 -0.49 0.54 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.767 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 16 23 26 36 18 14 9 32 33 7 12 28 31 35 13 25 20 27 4 21 11 17 6 10 8 24 19 2 3 22 29 30 15 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.03 14 -0.03 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.54 22 0.57 23 -0.15 24 0.09 25 0.06 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.57 6 -0.57 7 -0.73 8 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 13 15 16 19 20 rings 7 11 14 17 18 21 23 24 rings 7 8 9 10 11 12 13 14 rings 29 1 0 1 0 0 0 2 1 2