19254 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 15 18 18 18 16 17 19 16 19 36 17 19 37 8 9 11 20 8 10 13 21 22 23 10 24 25 26 27 12 28 29 13 14 30 15 16 17 18 31 32 33 34 35 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 6 8 9 11 20 3 1 7 8 10 13 21 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 0.6607 1.1537 3.6824 2.1556 2.3981 -2.5156 -3.1606 -3.2012 -3.218 -3.7123 -1.0053 -0.7224 -1.7306 0.7124 0.8324 1.1604 1.4281 2.2783 2.8038 -2.6556 -3.7655 -4.2353 -2.6794 -2.5558 -4.0784 -4.8088 -3.3882 -0.5398 -0.5675 -1.6032 0.2887 0.4402 2.7486 2.8801 2.3363 2.4495 2.871 0.0843 1.0407 -2.1673 -1.0224 -0.5542 -1.4767 0.776 -0.4004 -1.3237 0.133 -1.1523 0.3153 1.2074 0.7024 2.1997 -0.0858 0.4321 2.5993 -1.3071 -2.4828 1.6193 -0.6824 -0.1978 -1.5583 -2.0004 0.1463 0.6402 -1.4426 -1.7838 2.2633 2.4686 2.8214 2.0621 2.4387 3.6676 -1.5612 -0.747 2.4242 -2.259 -0.1827 1.0928 -1.1911 -0.4823 -0.3445 -1.3257 0.8828 0.9341 -0.3886 -0.1339 -0.1098 0.0909 0.4052 1.3101 -1.2226 0.5998 -0.0996 -0.8901 -0.6897 -1.5581 -2.2674 1.7227 0.9443 0.9199 1.8494 -1.3386 0.3917 0.0928 1.3206 -0.4108 1.4291 -0.2999 0.836 1.9029 -2.0698 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004B3600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.9679 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18271242836766813284 11471102 22 15697708217065701158 11578080 2 17533470401807677108 12423570 1 14785234696953359592 12592029 89 18198904906488461168 13140716 1 18342744022482007969 13296908 3 18114176475800289641 14223421 5 18193833975681934697 16752209 62 18116978997980426293 16945 1 18337377241501669347 17804303 29 18338239267244801039 1813 80 17916884408595695846 18186145 218 16950289489820954950 18981168 100 17095791218147011167 19422 9 18042140850525452907 20600515 1 17703800167376223046 20645477 70 18338501041449241775 21069387 34 17773853394787786159 21452121 71 18340497677334836844 21501502 16 17917709166712219637 23175994 123 18270405966547102599 232386 152 18340491079637342350 23419403 2 13852834384060488016 23557571 272 17750217266471947421 23559900 14 18271793627535794940 2748010 2 18262223517383453493 296302 2 16702297953537815114 3060560 45 15791731948665979611 3286 77 16844992594524194247 7364860 26 18341326803190722040 74978 22 18341327872880113463 81228 2 17413331078039104984 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 363.44 5.77 2.1 1.58 2.44 0.48 -0.05 -1.88 -0.08 -1.68 -0.13 -0.32 0.07 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 789.992 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 6 5 8 3 4 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 11 0.14 12 -0.28 13 -0.29 14 0.26 16 0.57 17 0.57 19 0.69 2 -0.57 3 -0.57 30 0.15 36 0.37 37 0.37 4 -0.49 5 -0.49 7 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 14 16 17 19 rings 8 6 7 8 9 10 11 12 13 rings 19 2 0 2 0 0 0 0 1 5