53383168 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 56 57 8 8 8 8 8 7 7 7 6 6 6 6 6 6 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 26 26 27 27 28 29 29 30 31 32 32 32 33 33 34 34 35 35 36 12 13 23 32 28 33 21 36 9 10 13 12 19 39 14 15 11 12 37 14 16 17 18 15 20 21 22 38 26 40 27 41 24 29 25 42 34 25 43 24 28 44 45 30 46 30 47 31 31 48 50 49 33 51 52 53 54 35 55 36 56 57 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 9 6 11 12 37 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 52 53 54 55 56 57 -0.448 2.1219 -6.3904 -6.7137 3.6706 1.4883 -1.8107 3.4232 0.4918 1.7457 1.0827 -0.6327 2.2046 2.7232 3.1884 1.0677 2.4229 0.2876 -3.0584 3.0114 3.9193 1.3625 -5.3705 -4.1412 2.3354 2.9681 0.8327 -5.5243 -3.2046 2.1729 -4.4372 -7.4722 -7.8142 4.8503 5.1956 4.4512 0.0627 0.2911 -1.7989 3.0667 -0.7648 3.7679 0.8301 -4.0303 2.5662 4.01 0.2124 -2.4136 -4.5462 2.5966 -8.3315 -7.187 -8.6748 -8.0587 5.2361 5.8989 4.3666 0.8933 0.7139 -0.8849 -0.7036 -0.572 0.0121 0.445 -2.0179 1.0638 -0.8904 2.4447 0.8098 -0.0677 -1.8745 -1.2134 -0.8204 2.6734 3.4902 0.1329 -2.77 -1.4265 -1.7174 -0.5253 -0.22 -2.6924 3.9477 4.7644 -0.4481 0.1833 4.9932 -0.1082 -1.4998 -0.6972 -2.369 -2.0752 -0.9738 1.106 -0.1044 0.3874 1.8923 3.3541 -3.5395 -1.6548 -0.2676 -3.392 4.1276 5.58 0.4482 -0.0574 5.9859 -1.5384 -2.5291 -1.1381 0.3434 -3.1706 -2.6003 -0.387 1.3037 1.3874 -1.0265 1.8325 2.8581 -0.7441 -0.5545 -0.4261 -0.9116 -1.8121 -0.741 0.0925 0.4473 -1.6277 0.5605 -3.04 -1.0526 -0.2717 0.0357 -2.6676 1.831 -4.0683 -0.1848 -0.7698 -3.883 -0.8949 -0.1141 1.2016 1.4223 -0.4256 2.0072 -0.3212 0.919 2.2011 3.5418 3.8953 -1.9089 -3.2733 -1.5702 -1.4459 -0.0406 -2.531 -5.013 -1.8506 -4.6806 -1.1434 0.2461 2.1094 3.0872 -0.3053 -0.998 -0.0707 1.4317 0.6723 1.5872 4.1716 4.7983 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E900000000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.9556 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.082 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18131358497581057149 10721379 63 17023767678646551116 11115154 58 14418691381548397255 11763715 3 17752214881668231872 13782708 43 17894915157551847083 14068700 675 16951679191515550394 14863182 85 17561084717637058086 15324884 4 17699277764440300676 15878777 1 12036821589187363364 16992610 120 16916214629236028072 17909252 39 15719685294120778014 1813 80 18199204913842540749 18681886 176 17773891967852635228 19315092 285 17240761715122418122 1979834 28 17775282763834942839 21049683 118 17625251301575830680 21344244 78 18273494572494015761 21362857 166 16009595832137068539 22149856 69 17202782517989894787 2260408 40 17704073958619407645 32027 91 17821718456176277939 3552219 110 17313947403954038306 376196 1 17689740956910567760 469060 322 17836317728657176382 57527573 199 16529781586028084426 59444896 2 17840001268598312028 9841814 1 18334867116342522637 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 696.57 14.51 4.62 4 37.34 8.21 0.51 -11.38 -10.15 -7.21 1.95 -7.05 -4.72 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1565.748 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 3 31 53 45 55 46 33 63 32 61 62 37 50 58 14 34 60 38 40 28 26 56 47 13 57 27 52 54 44 18 51 59 20 23 25 29 49 6 9 39 35 30 36 22 15 2 24 10 8 19 11 41 17 1 12 42 21 16 48 43 4 7 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.57 10 0.12 11 -0.14 12 0.57 13 0.63 14 0.18 15 0.53 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 0.05 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.28 34 -0.15 35 -0.15 36 -0.01 38 0.15 39 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.28 50 0.15 55 0.15 56 0.15 57 0.15 6 -0.48 7 -0.55 8 -0.63 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 5 21 34 35 36 rings 6 10 14 16 20 22 25 rings 6 11 17 18 26 27 30 rings 6 19 23 24 28 29 31 rings 6 3 4 23 28 32 33 rings 6 6 8 10 13 14 15 rings 36 1 0 1 0 0 0 0 1 3