20055008 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 52 53 54 55 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 11 47 12 48 21 26 55 27 7 10 11 17 8 14 28 9 15 29 12 13 30 12 31 32 16 21 33 19 20 22 16 34 35 18 36 37 24 38 39 40 19 41 42 23 43 44 45 26 25 46 27 49 50 51 27 52 53 54 1 1 1 1 2 1 1 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 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 6 7 11 10 17 2 1 7 6 14 8 28 2 1 8 7 9 15 29 1 1 9 8 13 12 30 2 1 11 1 6 16 21 1 1 12 2 10 9 33 2 1 13 9 19 20 22 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -2.8855 0.3393 -4.9397 -5.8101 6.2701 -1.7371 -0.8156 0.5644 1.2873 -1.0418 -3.0219 0.3931 2.7639 -1.6969 1.3954 -3.0587 -2.0429 2.8192 3.4789 2.8496 -4.2636 3.4694 4.6006 -4.1159 4.5852 -4.6241 5.2371 -0.623 0.4434 1.3839 -0.9761 -1.643 0.8429 -1.3646 -1.712 0.9175 1.4258 -2.6494 -2.5926 -1.1447 2.8141 3.3749 2.1958 2.5875 3.8716 3.0496 -3.5795 -0.185 5.0744 -5.0741 -4.038 5.0422 -3.8186 -4.8038 -5.9861 0.0701 -2.0309 -0.0574 -2.2664 -0.1977 -0.1549 1.048 0.9576 -0.3397 -1.4235 0.2863 -1.6098 -0.4551 2.2652 2.2158 1.7824 -0.3032 2.1157 0.86 -0.679 -0.4474 -1.6403 0.9363 2.592 -1.5709 -1.6807 -0.2725 1.0592 0.9077 -0.2123 -1.3835 -2.3051 -2.4354 3.1407 2.5099 3.0987 2.3826 0.5198 -1.2316 -0.3307 2.1168 3.0115 -0.0052 -1.7031 -0.5135 -2.6292 0.5732 -2.8488 1.8865 2.221 3.6514 -2.4607 -2.4143 -1.4102 -3.0579 -1.9644 1.5618 0.8151 -0.4425 -1.6882 0.1996 -0.1189 0.5503 0.0415 -0.3365 -0.5649 0.2063 0.5932 0.1676 0.2398 -0.2945 1.7183 0.7728 0.2636 2.1199 -0.1355 -0.05 -0.4697 -0.4347 -0.7824 -0.9362 -1.0315 -1.2056 1.637 -1.0507 -1.4306 -0.0861 -0.3566 -0.3992 1.2348 0.6806 -0.8452 2.1104 1.9121 2.3375 1.8688 0.4696 2.6816 2.4069 2.4863 0.1207 -2.4241 1.5982 -0.6926 -0.7809 -0.2145 -1.1996 -0.8655 -1.9796 -0.9792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013203E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.747 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.008 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18040434421026371891 10498660 4 17894906291958528892 10670039 82 18113901533622161916 11796584 16 15913612761397339924 11961588 58 17386010628324442422 12011746 2 18260270767151519462 12236239 1 17489314113145082529 12403259 226 18412819179369368913 12403259 415 18272366464520171944 12553582 1 18341603815670070856 12916754 54 18273495693369267873 13140716 1 17616520096502402696 13224815 77 18187361008652528673 13533116 47 17703228554194321032 13583140 156 12757160090520027765 13944108 23 16244043162449629133 14787075 74 18261109716278190371 14790565 3 18263934245554474180 15142383 8 15195017015341883890 15196674 1 18411134710454530264 15238133 3 18042114376516047320 16752209 62 18409725141048222480 16945 1 18339910567599538394 17349148 13 17967812743195291571 17492 89 18341041960959995687 18186145 218 18114736045271817500 18608769 82 18189907576456643106 19591789 44 18412259541041025787 19862831 5 18412263896348977528 200 152 17775286083717834673 20028762 73 18130499829469032367 20691752 17 17385438787171942704 20871999 31 18334863809676419710 21033648 29 18335697247769544088 21267235 1 18341056310988810199 21857420 4 15545384328395572150 221357 26 18413387652602727445 22393880 68 18409441462426462052 23522609 53 18054261866194013584 23559900 14 18130498670112250440 23569914 152 17549795825981588863 350125 39 18410578362372349009 4280585 95 17335909985057225366 46194498 28 18131358544181775044 5104073 3 18342730797861180705 59755656 215 18410009927624209383 633830 44 18335414621661918076 9709674 26 18410290358412086064 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.3 11.7 2.49 1.36 1.53 0.63 0.25 -2.75 -4.42 -1.48 -0.01 0.62 -0.34 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1142.394 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.68 11 0.48 12 0.28 13 0.28 14 0.14 16 -0.28 18 0.14 19 -0.28 2 -0.68 21 0.45 22 -0.29 23 -0.14 24 -0.3 25 -0.14 26 0.34 27 0.54 3 -0.57 4 -0.68 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 55 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 11 14 16 rings 6 13 19 22 23 25 27 rings 6 6 7 8 9 10 12 rings 6 8 9 13 15 18 19 rings 27 7 7 0 0 0 0 0 1 9