68606480 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 16 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 8 11 10 13 7 13 27 10 12 28 16 42 43 8 10 25 9 26 14 15 12 17 18 16 19 29 20 30 22 31 21 32 23 33 24 34 24 35 23 39 36 37 38 40 41 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 7 4 10 8 25 2 1 8 1 9 7 26 2 1 16 6 22 13 31 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 1.4263 -0.0691 -1.0257 -1.1982 2.0206 -2.7295 0.0562 -0.0842 -1.2874 0.642 2.7427 2.9516 -1.638 -1.1647 -2.5111 -2.9801 3.7343 4.1726 -2.2659 -3.6123 4.9186 -3.7528 5.1439 -3.4898 0.7191 -0.2321 -1.7787 2.4102 -0.2424 -2.6217 -3.5741 3.6117 4.3642 -2.1734 -4.5653 -3.2216 -4.7383 -3.9043 5.6762 6.0744 -4.3478 -2.2926 -3.6156 -1.769 0.0229 2.5865 1.1573 0.0965 3.8083 0.4654 -0.7366 -1.6265 0.1532 -0.5888 0.0723 2.1721 -2.7006 -1.3666 2.7374 -0.516 0.7252 -3.5149 -2.1807 0.1874 3.2748 0.7954 -3.2549 1.2016 -0.3337 0.876 0.1883 -2.9156 -0.5352 1.9485 -1.0335 1.2161 -4.346 -1.9781 4.0967 3.6451 2.4869 0.2331 1.3243 -3.8875 3.4211 4.2105 -0.8692 2.607 -1.3833 0.4356 1.6927 1.0075 0.2339 -0.7101 -0.4206 1.608 -0.5922 0.6314 -0.4012 0.4607 -1.0372 0.0463 -1.5847 0.8632 0.7254 -0.7726 -1.3634 -1.1519 -0.134 0.1087 -0.2398 -1.7217 1.2209 2.6278 0.992 -1.7282 0.5222 -2.5343 1.8152 1.4185 -1.2526 -1.6459 -0.849 -1.8983 -2.1402 0.0497 0.3163 1.8433 1.3109 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0416DA1000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.7053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18057069963499078444 11582403 64 15795637216779211965 11833330 49 18263645224182372949 12160290 23 18196059249788240477 12236239 1 16371831006394696310 12714826 92 18130789005389954970 12788726 201 18334570295442505946 13681431 1 17760932140074922631 13955234 65 17327746094114458649 14251757 5 18334293214792156991 14363568 33 17473834299702316385 14713325 29 18412266138068464622 14955137 171 17112689848298329736 15420108 30 14173840837143783978 17357779 13 18130217284912894311 1813 80 18124888012119432242 20600515 1 17829301907535897139 21285901 2 18130230461999347775 21756936 100 17096672966786258532 22182313 1 17703217512466308448 22620623 9 18343302582498811407 22907989 373 18412825815125217397 23227448 37 18409171017221472308 23419403 2 17417804105904568624 23557571 272 18341888628147704272 23558518 356 18261116240355040690 23559900 14 18411136944444504398 3052486 1 18334847295664323359 3729539 64 17404607484197203646 458136 41 17835527016340206153 58260988 393 18187922945294348552 6442390 28 18195536891729197001 68521 5 18338236080147088823 7364860 26 17328017084854096103 81228 2 18409726283504222259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.08 8.34 4.32 1.62 8.51 1.92 0.54 0.84 -2.23 -8.56 -0.16 0.62 0.23 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 994.449 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 13 12 6 19 7 11 5 16 15 3 17 14 10 2 4 9 8 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.33 10 0.57 11 0.1 12 0.12 13 0.57 14 -0.15 15 -0.15 16 0.33 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 -0.15 27 0.37 28 0.37 29 0.15 3 -0.57 30 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.36 43 0.36 5 -0.55 6 -0.99 7 0.36 8 0.37 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 11 12 17 18 21 23 rings 6 9 14 15 19 20 24 rings 7 1 5 7 8 10 11 12 rings 24 3 3 0 0 0 0 0 1 6