44241710 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 9 9 9 9 9 9 9 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 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 1 2 3 4 5 6 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 22 22 23 24 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 38 38 39 39 39 40 40 41 41 41 42 42 42 43 15 52 18 54 25 14 17 19 19 24 23 25 30 15 18 44 16 45 17 46 47 48 49 50 51 20 21 53 23 27 25 26 28 29 24 55 31 32 33 34 56 57 58 59 60 61 62 63 64 35 65 36 66 38 39 40 67 37 42 37 41 68 43 69 70 71 72 43 73 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 14 11 15 18 44 1 1 15 8 16 14 45 2 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 5.3382 5.466 6.8845 3.0702 5.2005 3.7819 2.197 -7.5241 -6.3166 -0.3804 -5.4501 -3.8937 -0.1787 -6.6115 -7.669 -7.3442 -5.8179 -7.0739 -4.1399 -3.1553 -1.8329 1.7695 -1.5397 -2.5965 0.3111 2.8239 -0.7846 2.06 1.8388 0.6128 2.9213 3.6851 -0.1772 -0.3851 3.8795 4.6435 4.7408 0.8295 -0.5796 0.6214 5.5645 3.9829 1.2287 -6.3653 -8.6982 -7.7093 -7.7691 -5.4945 -5.4013 -6.9483 -8.1247 -7.7033 -3.3646 -6.6307 -2.4376 1.8842 1.4121 3.0979 0.9774 1.8729 2.7372 1.3478 -0.0502 1.1007 2.2391 3.6378 -0.8571 5.4875 1.3116 -1.6345 -0.4047 -0.0007 0.9306 -1.9741 0.1911 -0.8921 1.6228 1.7795 2.8612 4.0531 0.8852 -2.6044 -2.2365 0.2673 -1.4849 -1.5107 -0.5479 0.5061 1.6871 1.667 -1.4078 -0.174 0.7697 0.3404 -2.6794 -1.0005 -1.8649 -2.1236 -1.5955 1.3095 -3.2038 -3.9243 -1.3601 -0.4969 -1.7091 2.0034 1.5427 0.4885 -0.7239 0.375 2.9307 1.7808 2.4702 -0.8449 1.6638 3.1641 -1.1674 0.1597 2.6435 1.5254 2.0331 2.3056 -0.9016 -1.6924 0.097 1.8198 -3.1373 -2.9255 -2.4523 -4.0554 -3.5455 -4.579 -3.7593 -4.5138 -0.5648 -1.1206 -2.2754 -0.3921 -2.556 1.0255 1.1435 3.4823 2.0322 0.7424 2.4089 2.6542 -2.575 -2.7273 -1.4951 3.1959 2.7897 1.5565 -1.5462 1.9136 -1.0099 1.9117 -0.2142 -0.0107 -0.2815 0.1757 0.5469 -0.3563 -0.4414 -1.0002 -0.2312 -0.476 -0.4957 0.9148 -0.2732 -0.0374 0.8896 0.6534 -0.7497 2.3504 -0.0021 -1.5099 1.5073 -0.4381 0.2969 -2.0657 1.2695 -0.6757 0.178 0.0274 1.7196 -2.3353 -1.8427 2.182 -1.2886 1.0472 0.4109 0.0298 -1.354 -1.422 0.3469 -1.9632 -0.8844 2.4541 -0.6498 -1.7601 0.1327 3.1285 2.5946 2.4501 0.1815 -1.0746 0.2252 -1.3825 -2.3468 -1.807 2.3461 -1.1126 -2.8978 -0.0076 0.8297 1.8693 2.0168 2.4062 -3.3599 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3132E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 158.2334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18409449177084472382 10581848 31 18187363178118182501 11513181 2 17982172524532657470 11828532 37 18339651126248869518 12107698 1 17203331066242044536 12128747 34 18201709666188082593 12156800 1 12186055334814027424 12422481 6 18187628216228319593 1361 2 18186240653754531244 14020679 6 17458347464019690307 14068700 675 18412830161616543124 14114211 68 17968955097481223418 14849402 71 18041574598085345661 14955137 171 18131633391860300381 15001296 14 17969223506671495805 15264996 19 17912664414255012152 15324884 4 18124049072664748370 15439362 3 17971487435773837300 15840311 113 18060700594207885361 15927050 60 17903647611220229902 15968369 153 17907295808335331755 16728300 4 13396960259236683516 17492 54 17531257175062900788 19315092 285 15431422946274401184 21033648 29 18341607178903809738 23559900 14 18413112770437759269 24771293 8 18337661022702095385 3411729 13 18342728642045963105 394071 54 18411132528990783489 4093350 32 17418373605783199660 513532 50 18343864416114540342 5265222 85 17109337425046674924 86090 222 18410288129688102234 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 801.45 16.97 4.03 2.4 26.81 0.24 -0.56 -0.83 1.35 -2.47 -0.03 -4.1 0.74 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1742.04 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 442.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 47 8 21 51 63 46 55 68 65 57 40 23 45 48 43 15 41 61 62 37 36 66 67 53 7 56 25 26 59 52 30 29 12 33 42 24 14 22 58 35 31 19 20 50 3 16 39 49 44 64 54 60 18 34 11 32 17 38 2 10 6 27 5 9 28 4 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.34 10 -0.57 11 -0.84 12 -0.62 13 -0.48 14 0.37 15 0.28 17 0.37 18 0.28 19 0.41 2 -0.34 20 -0.15 22 0.2 23 0.12 24 0.16 25 0.57 26 -0.14 3 -0.34 30 0.3 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 1.16 42 1.16 43 0.19 5 -0.34 52 0.4 53 0.15 54 0.4 55 0.15 6 -0.34 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.19 73 0.15 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 19 cation 3 22 28 29 hydrophobe 5 11 14 15 16 17 rings 6 12 19 20 21 23 24 rings 6 26 31 32 35 36 37 rings 6 27 33 34 38 40 43 rings 43 2 2 0 0 0 0 0 1 1