18609810 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 8 8 8 8 8 7 7 7 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 10 14 12 16 17 38 17 27 46 10 12 13 11 16 30 18 36 37 11 28 12 29 15 17 15 31 32 19 18 20 33 21 34 22 23 24 35 25 39 26 40 41 42 43 27 44 27 45 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 10 1 11 7 28 2 1 11 8 10 12 29 3 1 18 9 16 20 33 3 1 19 15 34 21 35 24 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 36 37 38 39 40 41 42 43 44 45 46 1.5522 1.5163 -2.19 3.0923 4.9449 -4.7195 1.8582 -1.1874 -4.6457 0.8136 0.1851 1.2598 3.0037 2.6507 3.3914 -2.2804 3.8114 -3.6038 4.5618 -3.9024 4.9235 -4.0628 -4.0166 6.1248 -4.3376 -4.2914 -4.452 0.2281 0.3078 -1.369 3.3606 2.0554 -3.5403 5.1562 4.3272 -5.5324 -4.4272 3.5927 -3.976 -3.8996 6.8056 5.8223 6.6754 -4.4612 -4.3789 -4.7639 1.2344 2.1937 2.0578 -0.5312 0.4971 -3.9966 0.892 1.8258 2.3373 0.8649 2.0551 1.7695 0.1638 -0.2243 -0.4106 1.8467 0.0773 1.5577 -1.2553 0.0729 -2.1566 -0.6078 -0.6141 -3.0306 -1.9752 -1.9815 -2.6621 -0.0626 3.0466 1.6319 -0.0913 -1.1192 1.9244 -1.1213 -2.3466 2.2113 3.3308 -0.6119 -0.0862 -0.1028 -2.8741 -4.0823 -2.8289 -2.5001 -2.505 -4.3081 2.3989 -2.1532 1.6688 -2.3292 -1.4686 -0.2337 -0.2156 -0.4091 0.4349 0.7925 0.0361 -1.0508 -0.1379 2.3501 1.027 0.4604 -1.3668 -0.2396 1.1759 -0.2385 0.2653 -1.4454 0.9701 0.4157 -1.4438 0.9718 -0.2352 0.7613 0.488 -1.3912 3.1741 2.5648 -1.2719 2.0756 -0.6218 -0.0528 0.3634 -3.169 -2.3948 1.9217 -0.4267 0.4221 1.3401 -2.3871 1.9201 0.6866 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011BF69200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.2592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.285 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18336260163653084810 10498660 4 11675141675910253847 10622 236 18334285492119770451 10928967 22 18126855017379639215 11370993 144 16415491419575066289 11621639 183 16628550281996487288 11796584 16 18271251521269820316 12422481 6 17846207796931260198 12616971 3 17676491592497567688 12633257 1 15266791030364848781 13009979 54 18409736135827279817 13583140 156 16558458734438562181 14251751 18 18343861096046856850 14480069 147 17822583793107164011 14739800 52 9438534871069722430 14848178 5 18409718578006072867 14848178 96 10737549610412881947 14950920 106 16629954546907284667 15163728 17 10665231414976270952 15484559 13 12912752749765931620 15510800 12 17989208118480684943 15537594 2 18260561034316642913 17492 89 18338512066546030699 17909252 39 18119255201186364842 20626108 58 18335697256448817924 22393880 68 17313093142525242845 23559900 14 18342726443060286881 2838139 119 10809644605596060738 3459 110 16127797690870389567 44062 13 18334572435047992293 46194498 28 14852470872315561871 463206 1 18262518087330432051 508706 21 18273219694745132335 5104073 3 17988643008116210337 559249 180 18337668599736458005 57307002 182 13829558921565935467 574716 61 17530686523911487789 7970288 3 18337951311268695819 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.21 13.31 3.49 2.03 1.39 2.33 -0.02 11.87 0.78 -2.87 0.03 1.57 -0.53 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.448 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 47 2 57 20 23 55 61 77 79 21 15 72 27 32 80 58 8 44 59 16 42 83 14 65 73 19 74 22 51 46 24 70 76 54 71 5 41 56 13 69 66 40 37 52 38 62 34 6 67 78 33 17 63 4 75 50 10 29 68 48 60 84 31 49 39 53 25 82 28 45 11 3 64 30 81 18 43 35 26 36 9 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 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 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings 27 3 1 2 1 1 0 0 1 4