49791089 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 8 8 8 7 7 7 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 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 11 11 12 12 13 14 14 15 17 17 18 18 18 19 20 20 20 21 21 22 22 22 9 13 16 21 22 6 10 20 16 18 30 19 8 9 12 10 13 11 17 14 16 15 23 24 15 25 26 19 27 21 28 29 31 32 33 34 35 36 37 38 39 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 -0.5699 -3.5722 -4.1251 4.0716 -3.0606 5.2883 1.033 1.6516 -0.3319 3.0781 -1.3015 1.4751 0.6371 -0.8395 0.5232 -2.7143 3.6871 -4.4237 5.047 3.9331 -4.9255 -4.5606 2.5292 0.6059 -1.5412 0.8521 3.2217 -4.4244 -5.0642 -2.3264 5.8722 4.0665 4.7016 2.9488 -4.8752 -5.9673 -4.4837 -5.5904 -3.9132 0.7578 -1.9876 2.3811 0.3457 -0.1988 0.8352 -0.7925 0.4779 -0.5663 0.8171 -1.5651 -2.1066 1.3813 -2.8642 -3.1328 -1.2798 1.6749 0.1963 1.6465 -0.5917 1.2082 3.3636 -2.3345 2.4494 -3.6934 -4.1532 2.2415 0.6317 -0.6913 0.3396 2.1831 -1.6001 -0.3792 -0.4814 0.7896 1.4634 2.9839 3.6654 4.2393 0.1316 -0.5604 0.1514 0.6507 0.8236 0.3567 -0.2306 -0.0908 -0.0858 -0.1562 -0.1563 -0.463 0.1266 -0.388 -0.5389 0.0012 -1.0394 1.0977 -0.6767 1.7411 0.0839 -0.7784 -0.5881 0.2893 -0.4514 -0.7185 -1.8333 2.1024 1.0982 1.2733 -1.1223 1.3434 2.4896 2.2014 -0.9283 0.309 -1.8018 -0.564 -0.682 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C07100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.6262 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17476078406840158990 11552529 35 17170406374641354835 12107183 9 18116983395710433322 12236239 1 18188490293895654552 12403259 226 17698439172096815979 12422481 6 18041836195246437460 12596602 18 17168145671919503897 12892183 10 17749398082769039755 12969540 114 16845289444982905221 13140716 1 17834116729168321203 14294032 229 18272093812423878869 14466204 15 18412539916305954320 14790565 3 18337114570018809940 15196674 1 18341335556365979702 1601671 61 18411984671819111360 16752209 62 18270959171599511274 19784866 170 18408892823340675857 200 152 11239736179154200014 20715895 44 18120929512883368689 21279426 13 18272099249372772590 212916 134 18130496509453394594 21421861 104 17968931969008098834 22182313 1 18127438771764180871 23402539 116 18202282550031275788 23559900 14 17917445241494061700 335352 9 18412548674382490014 350125 39 18269278031521950939 5104073 3 18335697308262654970 5385378 56 18199764565414267539 59755656 215 18270689658496844254 7226269 152 18060703913964332888 9862522 239 18410283710193030525 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.2 10.76 3.38 1 0.71 0.44 0.25 -9.08 1.14 2.76 -1.17 -0.48 -0.02 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 910.54 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.5 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 23 15 45 27 3 35 25 11 44 7 50 43 56 2 9 48 17 38 8 29 39 24 52 5 12 37 30 47 26 16 42 28 33 51 53 40 20 14 46 4 18 54 22 13 6 32 36 34 21 31 10 49 41 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.28 10 -0.15 11 0.09 12 -0.15 13 -0.01 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 0.3 19 0.14 2 -0.57 20 0.26 21 0.28 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.56 30 0.37 31 0.15 4 0.31 5 -0.73 6 -0.71 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 9 13 rings 5 4 6 10 17 19 rings 6 7 9 11 12 14 15 rings 22 0 0 0 0 0 0 0 1 2