53451364 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 47 48 49 50 51 16 8 8 8 8 8 7 7 6 6 6 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 5 -1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 26 27 27 27 28 28 28 29 29 29 10 12 11 24 27 21 28 30 30 9 10 11 10 16 14 31 32 12 13 15 33 34 35 36 17 18 19 20 22 37 23 38 25 39 26 40 22 23 41 42 25 26 43 44 29 45 46 30 47 48 49 50 51 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 12 1 11 13 15 33 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.7711 -1.6173 7.5401 -6.3835 -8.1988 -9.3739 0.6611 3.0399 0.497 1.9056 -0.4332 0.0524 -0.7603 0.4491 -2.2345 4.1789 -2.9176 -2.9458 4.7317 4.7559 -5.023 -4.3118 -4.34 6.438 5.8611 5.8853 7.6818 -7.0286 8.4479 -8.3285 1.3253 -0.4343 -0.3483 0.3201 1.3724 -0.3831 -2.3769 -2.4267 4.2942 4.3342 -4.8386 -4.8562 6.276 6.3305 8.2302 6.7093 -7.2224 -6.4415 8.5846 7.9184 9.4317 -0.3222 1.4247 -1.2299 -1.1329 0.9694 -0.5593 1.9617 1.9801 3.3806 1.384 1.1194 -0.2598 -1.2964 4.19 -1.252 1.1677 -0.9806 -1.483 0.5358 0.9938 -1.1714 -0.9402 -1.4428 -0.4437 -0.2698 0.1882 -2.3178 -0.7218 -3.4335 -0.0383 3.7292 3.5278 -2.2863 5.2531 4.0723 3.8721 -0.7985 -1.7016 0.6718 1.4836 -0.7281 -1.6546 -0.7206 0.0566 -1.9764 -2.7248 -1.5986 0.0174 -4.2822 -3.7764 -3.0817 0.1405 -0.1604 0.2567 0.3896 0.3282 -0.9025 -0.2895 -0.3171 -0.563 -0.1906 -0.1144 0.1473 0.3572 0.7164 0.3652 -0.1719 1.5507 -0.8122 -1.2859 1.0861 0.3813 1.5588 -0.8042 0.1161 -1.142 1.2301 -0.6556 -0.8149 0.0227 -0.4227 -1.1891 -1.121 0.5431 0.4913 1.2932 1.3532 2.4763 -1.7423 -2.2717 1.9601 2.4852 -1.7358 -2.0386 2.2126 -1.5405 -0.9599 -1.4425 -1.3752 -0.6534 0.9178 0.3506 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032F9A6400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.146 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.732 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12103845661694858278 10209105 3 18264766567625501098 10622 236 17627776832323758478 106641 1 11455889165837680191 10674148 151 17749103404815253016 10917259 69 18267303119882249201 10930396 42 14764338310689777099 11408170 108 17703238321124630118 12539765 74 11674870074857635386 12592606 108 18409728499924034047 12730499 353 8430332228886931496 12741549 16 17489300885500867456 12760667 363 18408044009571295314 13782708 43 17605845947847640107 13914758 101 18202285805975065385 14114211 68 15719390599751701834 14117953 113 18342462543047215950 14216079 64 18411699868659646590 14294032 229 17459745913640144477 14347332 77 18337394834463206214 14347424 109 18131068273096561968 14675019 173 17603304877807769981 15131766 46 16341144801664614056 15183329 4 18259984886182025929 15188451 53 17989209239856928152 15849732 13 17846779637518912911 16126227 98 8862933975096777758 18335252 114 18339353159061433269 18365409 1 8646472025472801145 20105231 36 13984661447744165753 21057603 323 17975692792940673452 21130935 74 18269554012639754955 21521721 280 8574717905249059644 21792934 111 18410565215472441432 21792938 131 17969210167257533722 21792961 116 18040710333904603743 22224240 67 10375874082355560277 23522609 53 18051731882218945792 23559900 14 18267019655844492345 23569943 247 18340208496992729634 24893992 56 18041278868444437011 249057 3 18342175613936695055 2838139 119 18339640140582005469 28498 318 18335138687177480742 3004659 81 17821446885552094748 3103668 31 18115300073468610301 335352 9 18336265729935696157 3472631 163 9439396931504492330 34797466 226 11674871187449512458 3633792 109 17775292638692795339 4112364 45 13038891258378995562 4258327 124 10519688030495647090 439807 62 18260832566993254502 474113 269 18342176627121897502 5265222 85 15864646079763672306 57303763 176 18197215850686206865 5758199 1 8286206054495086133 58902169 19 18201431541496314055 59682541 35 11743835880826848503 6081469 158 18343018874075900435 6371380 46 18187362177600876393 6394761 36 18113616798770229495 9663363 56 18408318909127025720 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.93 25.51 3.21 1.14 15.16 2.45 -0.17 -18.27 3.48 -4.51 -0.05 0.11 -0.11 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1231.734 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2011.09.13 1 7 3 5 8 9 6 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.24 10 0.65 11 0.62 12 0.12 13 -0.18 15 0.03 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 28 0.17 3 -0.36 30 0.91 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.9 6 -0.9 7 -0.42 8 -0.63 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 30 anion 5 1 7 10 11 12 rings 6 15 17 18 21 22 23 rings 6 16 19 20 24 25 26 rings 30 0 0 0 1 0 1 0 1 1