4471128 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 16 16 8 8 8 7 7 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 18 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 13 15 17 16 18 16 19 15 17 35 17 19 36 9 10 27 28 11 29 30 12 31 32 13 14 13 33 34 15 16 37 38 39 20 21 23 22 40 24 26 25 41 25 42 43 44 45 46 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 38 39 40 41 42 43 44 45 46 2.6817 -0.0287 0.9414 2.6564 -1.921 0.4373 -1.8182 6.4947 5.1667 6.5954 4.0029 5.4773 4.1622 2.6249 1.7996 2.1144 -0.442 0.3332 -2.4706 -3.9537 -4.6777 -6.071 -4.562 -6.7097 -5.9552 -6.8783 7.3303 6.581 5.0416 5.206 7.5699 6.5365 5.4389 5.7065 -0.0302 -2.3965 1.005 0.0794 -0.5857 -4.1837 -4.0165 -7.7944 -6.4531 -7.8534 -7.0392 -6.3728 1.9671 3.0048 -1.9663 -2.9551 -0.7191 0.6242 1.3293 -0.448 -1.1809 0.8371 -0.2388 1.8327 1.1275 -0.5926 0.5104 -1.9336 1.6004 -3.2457 0.2397 0.3105 -0.8639 -0.7969 1.549 0.4429 1.6159 -2.0509 -1.1159 -0.1918 -1.9564 -1.6807 1.3123 0.5771 2.6182 2.313 -0.2574 2.033 -3.8936 -3.7017 -3.0965 -1.8317 2.4864 0.5087 2.5813 -1.9058 -2.3709 -2.8564 0.2357 -1.381 -0.843 0.3317 0.7158 -0.0146 -0.4179 -0.1151 0.1319 0.7197 0.1239 0.3715 0.2569 0.0109 0.0563 -0.1305 -0.5601 -1.0504 0.1818 0.1855 0.2106 0.2143 0.1637 0.1927 0.1673 0.2422 0.1227 -1.1789 -0.632 1.1077 0.5604 1.7845 1.1347 -0.5879 0.1821 -0.867 -1.6209 -0.0891 -1.6233 0.2239 0.1863 0.1996 0.1607 -0.235 1.2764 -0.3012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044395800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.3068 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18336256943055536240 10411042 1 17836649618198163702 10835480 77 18338793408806224557 10906281 52 18042144135685272205 11315181 36 18413109472831641393 11421498 54 16773523166003142786 11719270 70 18342735200419176434 11963148 33 18260822696452046634 12166972 35 18338238262402471129 12236239 1 17846778507578666213 12516196 113 18408604768632881913 12596602 18 17846785104759190217 12838862 33 18340749503588008464 13402501 40 18407760330648568904 1454969 45 18335704970236442708 14790565 3 18411983606894224780 15183329 4 18335136471480680545 15927050 60 17692815200259989524 1813 80 17313111821918450853 18681886 176 18341608260787064952 21130935 74 18413107238625740842 21197605 99 18340209707993775103 21267235 1 18408610266006047185 21521721 280 18273214235804613320 21623969 137 18413109454717692655 22224240 67 18342170098834495272 23522609 53 17971785235884504676 23559900 14 18339073900108960529 239999 70 18202290164997839806 3004659 81 17748828522687174908 335352 9 18413392043188166086 3383291 50 17749678506043597371 350125 39 18411698773358590060 4073 2 18259991491725819483 4093350 32 17060340700305258982 4340502 62 18131069342252852284 4461854 278 18199482124334640079 5104073 3 18337962182209879803 5486654 2 18343024419474986420 58260988 647 16485873324123525742 59755656 215 18335987480484874614 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.2 18.15 3.06 0.84 11.78 1.04 -0.17 0.6 4 -0.43 -0.92 -0.14 -0.12 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1077.228 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 64 27 70 73 47 40 74 52 68 67 28 9 42 65 16 60 54 7 45 49 56 15 38 72 48 75 10 29 50 58 71 43 37 55 8 13 69 11 46 41 44 30 18 61 39 51 2 53 62 14 5 66 12 34 36 20 22 17 63 19 32 6 59 3 26 25 35 23 33 4 31 57 21 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.5 18 0.28 19 0.54 2 -0.38 20 0.09 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.14 3 -0.43 35 0.37 36 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.49 7 -0.49 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 11 13 14 15 rings 6 20 21 22 23 24 25 rings 6 8 9 10 11 12 13 rings 26 0 0 0 0 0 0 0 1 11