4244186 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 16 8 8 8 8 8 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 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 3 4 5 5 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 25 26 26 27 28 28 29 29 30 30 30 31 32 34 34 34 10 15 14 18 24 54 24 33 34 33 10 16 9 10 11 13 35 36 12 37 14 17 24 38 39 20 16 21 22 23 40 19 41 42 28 29 25 43 26 44 27 45 25 46 47 27 50 51 31 48 32 49 31 32 33 52 53 55 56 57 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 10 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 1.7993 -2.5505 -2.4102 -2.0472 3.6649 3.018 1.2195 -0.6604 -1.1572 0.716 -1.5444 -2.9768 -1.5682 -3.4247 3.0766 2.5729 -3.8929 -2.5361 -1.1569 -4.7889 4.4272 3.4542 -5.2572 -2.0219 -5.7052 5.278 4.7999 -0.9893 -0.0426 1.4068 0.2925 1.2392 2.7433 5.0224 -2.0152 -0.4084 -1.2213 -0.7303 -2.396 -3.5607 -3.2716 -2.7947 -5.1538 4.8075 3.0913 -5.9707 -6.7676 -1.848 -0.1555 6.3271 5.4764 0.4056 2.0877 -2.7051 5.629 5.0989 5.3896 -1.1492 0.7495 -0.9308 0.9736 2.4282 4.3062 -2.3744 -1.2257 -0.3478 -1.6419 -1.5982 -1.2729 -1.1498 -0.1169 -1.98 -2.577 -2.1418 2.087 2.4125 0.1703 -2.0952 -3.3148 -1.8545 -0.2486 -0.6986 -2.8308 -3.4335 3.0635 2.0655 3.0202 3.3674 2.3694 3.3369 2.6322 0.2589 0.4071 -2.2155 -1.7481 -1.8244 -3.0483 2.2404 2.7612 1.062 -1.6266 -3.7897 -2.5315 -0.4762 3.3386 1.5661 -2.932 -4.0018 3.871 2.0976 -0.3298 1.8279 2.5934 3.5901 1.2194 -2.1467 4.7044 3.5252 -0.2093 0.9543 -0.9749 0.0963 1.2405 -0.0092 -0.8581 -0.9204 2.4752 -1.5595 0.4124 -0.7471 -0.3278 -1.6538 -1.1606 -1.6059 0.7791 -1.5669 -0.3741 3.5996 -1.0131 -0.0497 -1.2079 0.0616 -1.9246 -0.244 0.5199 -1.4663 0.2343 0.1975 0.9274 1.507 -1.6952 2.8477 2.2337 0.1724 -0.8536 -2.4782 -2.1089 1.6816 -2.474 0.0866 -1.0511 0.6683 -2.8831 0.2158 -1.8403 1.4764 -2.0887 5.4214 -0.2269 1.2881 -0.1825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040C2DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.3773 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.879 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17315060061637807493 1100329 8 18123463878606105205 12156800 1 15984840189617450737 12160290 23 17323819767945113806 12293681 25 17749401415568657313 12422481 6 17902189551217165552 12741549 16 17844223191490874419 12788726 201 17825944827827172666 133893 2 18267043788827676946 14028597 1 17486512648102219547 14856354 85 15724149521947203324 15775530 1 17606982838538875971 17909252 39 18412259528419653870 20028762 73 17329145183848037679 20642791 35 17970326163122349829 20691752 17 16733250301667175181 20764821 26 18267310829289659420 21033650 10 17318182618937601006 23352939 185 18343580720528805423 23419403 2 17606151526391220843 244849 19 17822584918457050459 404807 14 18054794979193856126 469060 322 18197501714238519723 497634 4 17560239085916665158 57527585 103 17027725783178763019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.23 10.04 5.43 2.91 1 4.28 4.49 -7.04 -3.14 7.17 -1.07 -3.24 -0.52 1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1442.579 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 83 16 67 21 52 69 90 42 17 27 61 25 82 76 3 55 38 51 74 73 78 81 14 70 36 18 48 93 39 47 92 79 24 64 26 13 33 60 85 88 91 89 41 58 5 62 11 49 8 30 43 40 44 71 32 65 57 9 86 77 46 45 53 28 35 84 59 7 54 87 75 12 15 37 66 34 31 6 20 68 50 19 63 4 56 10 29 72 80 23 2 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.08 10 0.33 11 -0.18 12 0.03 13 0.06 14 0.08 15 0.04 16 0.23 17 -0.15 18 0.42 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.09 31 -0.15 32 -0.15 33 0.63 34 0.28 37 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 -0.57 7 -0.57 8 -0.09 9 0.14 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 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 24 anion 5 1 7 10 15 16 rings 6 12 14 17 20 23 25 rings 6 15 16 21 22 26 27 rings 6 19 28 29 30 31 32 rings 34 0 0 0 1 0 1 0 1 1