20254 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 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 2 18 19 3 4 13 5 14 15 8 16 17 6 7 9 20 10 21 12 22 11 23 11 24 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 3 4 13 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 2.5376 1.427 0.1886 1.8141 -1.0581 -1.3326 -1.9037 3.0435 -2.4838 -3.0549 -3.3449 4.1673 1.2211 -0.0191 0.3944 1.0079 1.9471 3.3427 2.2737 -0.6729 -1.685 3.0014 -2.7103 -3.7252 -4.2413 5.0193 4.2584 -1.7833 -0.9125 -1.3076 0.5663 -0.5327 0.6525 -1.0211 0.968 1.3684 -0.3049 0.8897 1.4173 -1.0857 -2.3796 -1.1811 1.2194 0.7714 -1.6248 -2.7588 1.0323 -1.9491 0.893 2.2979 -0.6771 1.447 1.6953 1.5141 0.2557 -0.1503 0.6805 0.059 0.3249 0.9883 -0.6581 -0.708 0.66 -0.9864 -0.3273 -0.1382 -1.2145 0.5535 1.7529 -0.2923 1.1294 -0.3485 0.1212 1.763 -1.1785 -1.7915 1.174 -1.7556 -0.5828 -0.7489 0.9379 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004F1E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.9166 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 14851903408683964487 12162725 195 18340765953312693686 124424 183 15647320983672881084 12897270 3 17846214496541372007 12932764 1 17632855343255911331 14577589 140 9727371116344843211 14897335 6 18409446998992519986 15342168 16 17895490196951898973 15775835 57 18411985745281347573 18186145 218 18260833652733419318 20281407 28 11023840452469262604 20300324 65 17988644150514167916 20645464 45 16226047803444376673 20645476 183 18201714080944782615 20653085 51 18263083215217043017 20711985 344 14044917909796959571 20828058 34 18411142475871329108 20871999 31 17632004360469693159 21499 59 18335138726021830614 21524375 3 18261672679237676826 22169311 14 13695862658013285932 22485316 2 11167952346268311740 22926399 37 18409726296426307421 23552423 10 18127688232413161623 305870 269 18114179731290762602 528716 315 17989207083503776989 57096353 35 18272078435591763607 63268167 104 18408885109532147384 8030462 33 18201998832701782858 81228 2 16663207119836387515 83771 10 11383840376239771430 9939556 21 18270957925790041543 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 241.97 6.57 1.69 0.96 3.63 0.21 0.01 -2.91 1.46 0.66 -0.16 -0.4 -0.03 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 485.072 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 25 13 9 5 16 21 23 33 22 12 29 32 28 17 6 10 4 7 24 14 11 19 31 30 26 18 27 15 8 3 2 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.99 10 -0.15 11 -0.15 12 -0.3 18 0.36 19 0.36 2 0.27 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.14 4 0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.29 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 1 12 hydrophobe 6 5 6 7 9 10 11 rings 12 1 0 1 0 0 0 0 1 1