6427076 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 8 8 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 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 11 12 12 12 4 9 9 4 5 6 13 8 14 9 11 15 7 16 17 10 18 19 10 20 12 21 22 23 24 25 26 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 3 4 5 6 13 3 1 4 1 3 8 14 3 1 5 3 9 11 15 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 1.0568 2.83 0.3509 -0.0596 1.235 -0.8524 -1.8914 -1.3061 1.8302 -2.1361 2.297 -3.3543 0.966 -0.1771 0.6503 -1.337 -0.5292 -2.8305 -1.5744 -1.5257 1.841 2.9247 2.9596 -3.3018 -3.4582 -4.2576 1.4305 1.1501 -0.7941 0.6441 -0.6568 -1.7202 -1.2045 1.1056 0.7139 0.2812 -1.7396 0.7897 -1.1523 0.8037 -0.6267 -1.8234 -2.726 -1.7434 -1.4506 2.1693 -2.7319 -1.5913 -1.7263 0.5399 1.8767 0.3356 0.6412 -0.7813 0.8039 1.0894 -0.4331 0.6484 -0.3524 0.3918 -0.232 -0.2701 -0.5227 -0.983 1.6416 2.1671 -1.3586 1.6287 0.3564 -0.1766 -1.3732 0.4373 -0.5938 -1.408 0.3498 -2.0476 -0.9004 -0.5629 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006211C400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.8478 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.454 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18122351434435460254 12138202 97 18261393407178392390 12423570 1 7971355199974575698 12696612 119 8430319034673018974 12897270 3 18271245031347415109 13299463 15 18269846482600387077 14128692 85 17987233331119447734 14761567 1 18271253793207130600 15775835 57 17530958090309008245 16945 1 18273215330430338817 17844478 74 18042703864882421523 18185500 45 17762900957230774427 18186145 218 18263082128521797541 18534176 82 17897450724773142650 20201158 50 18343863311949041190 20653085 51 17676217874157628708 21040471 1 18262503888405642217 21501502 16 18409729603181905419 22802520 49 18410578409194742791 23552423 10 18409449154707705307 23559900 14 18342172238250623402 25 1 18335141934372950213 2748010 2 18410863195369848539 353137 74 18410293566958611801 5084963 1 18270111289051667105 528886 8 18409445903448824929 549884 4 18342164545315213397 63268167 104 18411421678615141897 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 3.98 1.79 1.02 1.04 0.38 0.07 -0.62 -1.81 -0.5 0.06 0.08 -0.06 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 491.515 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 11 8 7 10 6 12 2 5 9 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.43 10 -0.28 12 0.14 2 -0.57 20 0.15 4 0.42 5 0.06 7 0.14 8 -0.29 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 5 1 3 4 5 9 rings 6 3 4 6 7 8 10 rings 12 3 0 3 0 0 0 0 1 2