46883033 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 17 8 8 8 7 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 27 16 19 45 19 10 13 16 16 22 44 20 21 9 10 11 14 12 28 29 30 31 15 32 33 13 34 35 36 37 17 18 19 38 39 20 40 21 41 42 43 23 24 25 46 26 47 27 48 27 49 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 8 9 10 11 14 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 6.4354 1.8869 -6.0234 -5.1747 -0.1805 1.7408 0.2445 -2.0199 -2.7278 -1.119 -3.1228 -1.7594 -0.8434 -1.2144 -4.0562 1.211 -1.1576 -0.5426 -5.1277 -0.4213 0.1662 2.8628 3.2661 3.5645 4.3708 4.6692 5.0723 -3.4303 -3.3332 -0.6029 -1.7328 -3.7123 -2.6841 -1.1417 -2.3371 -0.115 -1.4214 -4.5789 -3.5216 -1.6912 -0.5528 -0.3558 0.7095 1.2734 -6.7061 2.7273 3.2853 4.6733 5.2031 -2.2371 2.8794 -2.1654 -1.5517 2.3803 1.1743 -2.282 0.7188 1.7892 1.4993 -0.0213 2.7925 3.4228 -0.349 -0.8105 2.1892 -0.3124 -1.351 -1.5265 -1.2931 -2.2852 0.3592 -0.6193 0.5352 -1.422 -0.2676 -1.2462 2.3641 1.3392 0.8133 2.1472 0.7032 -0.6923 2.3349 3.5809 4.0768 4.0433 -0.1511 -1.5795 0.3937 -1.421 -1.3174 -3.0853 0.9584 -2.6358 -0.7672 1.2556 -2.1809 -0.1246 0.0844 0.4387 -0.0607 -2.0763 -0.4698 -1.123 1.9872 -0.1803 0.7126 -1.1878 -0.9725 1.3553 0.3128 0.5911 -0.0689 -0.329 1.98 -0.1005 -0.853 2.6249 0.6375 -0.8345 -1.7432 0.3581 -1.459 0.6423 -0.2663 0.0924 1.5066 -1.8601 -1.8275 -1.552 -1.7228 2.1312 1.8521 0.8021 -0.3823 0.6299 0.4968 2.5988 -1.182 3.7078 0.1456 -1.9969 -0.5851 -2.6756 1.1166 -2.176 1.5784 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB60D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.6794 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18198325455255208871 10906281 52 17904768026470653161 11513181 2 17903916661153056226 1200032 147 15576382538406991373 12035759 4 18337102376849074165 12166972 35 17967534579722899214 12363563 72 18411430500878972796 12403260 363 18411140208429238294 12422481 6 17559421118343103651 15209289 33 18263938635290255328 15420108 30 17691695489480239265 16752209 62 17822289050865400200 17349148 13 18114190708958152286 20775438 99 17834657671635822223 20832881 197 18409731794216580661 21781051 124 16805891800957202523 22393880 68 18115006594511000311 23536364 44 18335127675545836189 23559900 14 17896042207744728548 3633792 109 17676483939250630702 463206 1 18340767164684031815 484989 97 17604441828443938459 57527585 103 17389138635188603315 58260988 393 15913337874758627482 6669772 16 17972584756661394578 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.97 11.08 3.42 1.81 5.81 2.04 0.57 -9.74 -3.94 -1.59 0.56 -0.55 -0.75 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1106.392 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 18 10 39 82 48 28 69 46 74 56 37 40 70 29 58 54 22 55 45 61 77 41 9 64 67 75 79 49 23 42 60 63 65 59 83 31 72 30 33 66 53 26 44 16 84 76 81 80 78 35 62 68 7 38 43 20 73 57 51 13 52 25 32 4 17 19 27 34 11 71 24 8 36 47 21 6 50 14 15 12 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.3 13 0.3 14 -0.14 15 0.06 16 0.69 17 -0.15 18 -0.15 19 0.66 2 -0.57 20 0.16 21 0.16 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.65 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.5 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.55 7 -0.62 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 3 3 4 19 anion 6 22 23 24 25 26 27 rings 6 5 8 9 10 12 13 rings 6 7 14 17 18 20 21 rings 27 1 0 1 0 0 0 0 1 2