4543 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 7 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 20 17 20 38 3 4 21 22 5 23 24 7 10 8 11 7 8 9 12 13 14 25 15 26 16 27 18 28 19 29 17 30 31 18 34 19 35 32 33 36 37 39 40 41 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 4.5685 -2.1954 -0.7459 -2.4761 0.0041 -0.1303 -1.5473 0.2967 0.8501 -3.8109 0.4101 -1.9936 0.9832 2.304 -4.225 1.096 3.1558 -3.3147 1.3812 5.3894 -2.7038 -2.679 -0.7488 -0.2191 0.6022 -4.5466 0.1919 -1.3136 1.1998 2.5913 2.5526 2.9875 2.8498 -5.2571 1.4048 -3.6298 1.9099 4.854 5.2862 6.442 5.1327 -1.6438 0.995 1.3405 -0.1934 1.8689 -0.394 -0.8273 1.0201 -1.3179 -0.657 3.2101 -1.8896 1.5253 -0.9888 -1.7185 3.7023 -1.9904 -2.3345 2.8613 -2.5684 0.8074 1.873 2.1008 0.475 -2.3753 -0.1782 3.8824 -2.3813 0.8925 -1.0267 0.0037 -3.0032 -1.9819 -2.054 4.7432 -3.155 3.2468 -1.6695 -3.596 -2.2835 -2.5369 -0.2304 -1.5282 -1.8721 -0.6255 -0.6762 0.3535 0.2294 0.4042 0.3245 -0.6357 -0.6275 1.0467 1.5191 0.4409 0.1662 0.4828 -0.3379 1.0105 1.5552 -0.9994 -2.4842 -1.0784 -2.6637 -2.2932 0.2549 -1.2797 -1.4534 1.7404 2.3766 1.4992 0.0518 0.0501 -1.3919 0.1358 0.5119 1.6483 2.4221 0.7481 -0.6358 -0.9074 -2.0633 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000011BF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.6734 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.386 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18267591195490295665 11680986 33 18189330354827868315 12788726 201 17978783506966382810 12839892 36 17330265585679568715 13027679 85 18338233761033553973 13533116 47 18197220463475821195 14790565 3 17688869731100029652 16945 1 16956154452569152905 17980427 23 17131564846927340929 17980427 26 17485360406665694872 1813 80 17917446310339869502 20028762 73 16395229979633636175 20600515 1 18264794106428029486 21339142 36 18339360747588195470 22182313 1 18263340620759423949 22907989 373 18122919637814678694 23175994 123 18341896268519958055 23419403 2 18340753918999089652 23557571 272 18196940968135980470 23558518 356 17114935600745561115 23559900 14 18189048854049809423 23566358 27 18125154098471103287 238078 22 18263929851986962158 2748010 2 17969203707399314023 283562 15 18264778653774183706 3729539 64 18049465900459991236 458136 41 17834968842084164225 4663303 62 18267015240438412771 57262259 84 18268155249471279750 59554788 248 17469009595029196661 6442390 28 16972244842883624411 7364860 26 18194401319239161289 81228 2 17982453698307392376 84936 31 18058161924199632406 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 406.61 7.01 4.17 1.44 3.77 2.78 -0.12 -9.43 -1.48 3.44 0.44 -0.11 0.62 2.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 873.036 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 222.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 18 15 19 20 12 17 13 5 3 8 4 16 2 14 10 6 9 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 0.27 18 -0.15 19 -0.15 2 0.14 20 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.14 34 0.15 35 0.15 36 0.15 37 0.15 38 0.36 4 -0.14 5 -0.14 6 -0.06 7 0.03 8 0.03 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 6 4 7 10 12 15 18 rings 6 5 8 11 13 16 19 rings 7 2 3 4 5 6 7 8 rings 20 0 0 0 0 0 0 0 1 1