25237401 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 16 8 8 8 8 8 7 7 7 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 5 -1 9 1 1 1 1 1 4 4 5 6 7 7 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 19 20 20 21 22 2 3 7 11 18 21 9 9 8 32 19 21 12 13 14 15 16 17 23 24 15 25 16 26 27 28 29 30 31 19 20 33 22 34 22 35 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 8 -1 7 19 33 18 2 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 -1.9085 -2.5492 -2.0578 -1.0977 2.0548 0.4791 -2.4131 -3.439 0.9081 2.513 -0.2067 3.967 2.0794 1.5867 0.7196 0.2269 4.4065 -1.7098 -3.0572 -0.9011 0.1151 0.284 4.5593 4.2027 2.7908 1.9114 0.4031 -0.4774 5.4759 4.2274 3.8616 -2.5826 -3.7258 -1.1331 1.1507 1.9654 2.5204 2.6452 -1.6365 -2.823 -1.8061 0.3446 -0.1061 -2.2878 1.5054 1.7874 1.3532 1.6355 1.5162 1.7765 1.6573 -0.1087 -1.6775 -1.0947 -2.2897 -2.229 -2.6479 1.9027 1.815 1.6238 1.4109 1.8681 1.6541 -0.1794 -0.5868 -0.6775 0.0346 -1.4841 -2.4575 -3.1481 -0.4652 0.7197 -1.7458 -0.3147 -1.2543 -2.3956 -0.6531 0.2714 -1.3056 0.4345 -0.1186 0.7299 -0.8849 1.4773 -1.1615 1.2008 0.7468 0.8979 1.0109 1.8269 -0.1581 1.1412 -0.0124 1.6969 -1.7064 2.5091 -2.1966 2.0279 0.969 -0.2223 1.5079 -1.619 1.7953 2.869 1.5498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181179900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.3414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18337676429245216704 10759866 29 17752215130618176908 11321824 6 17404591459547075287 11578080 2 17099164317841566471 12422481 6 18337971003518779121 14251711 518 16176804315463078823 14251745 187 18338229358623283024 16752209 62 18043787957440590889 16945 1 17970051447532813793 17492 54 17469054262957619741 19777482 4 16834580468032319815 20691752 17 17895493427262846065 20905425 154 18411702062723075751 23419403 2 18055094089274187222 23559900 14 18193267714715839400 2748010 2 18263651662639068917 34934 24 17467071181989226173 4340502 62 18269565936107610137 465052 167 17390522040677160427 469060 322 15519920614164722990 5845 1 15251792269869729364 59755656 215 18412821370387726285 81228 2 17761463160972882081 90525 40 18187355554097148137 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.31 5.22 3.92 1.74 3.65 0.79 0.51 -0.76 -1.7 -1.23 0.82 0.08 0.58 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 859.179 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 44 55 29 59 33 70 79 49 67 28 74 69 17 20 78 72 2 53 39 73 56 26 6 51 57 27 60 41 66 38 58 9 35 65 48 18 36 68 71 34 4 54 19 62 40 46 32 61 64 7 21 16 24 47 10 11 75 52 23 42 30 25 50 76 45 43 14 3 13 77 22 37 15 63 12 31 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.45 10 -0.14 11 -0.01 12 0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 0.05 19 0.47 2 -0.65 20 -0.15 21 0.22 22 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.65 32 0.42 33 0.06 34 0.15 35 0.15 4 -0.28 5 -0.52 6 -0.52 7 -0.58 8 -0.43 9 0.96 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 8 acceptor 5 4 18 20 21 22 rings 6 10 11 13 14 15 16 rings 22 0 0 0 1 1 0 0 1 1