12068863 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 9 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 8 23 51 23 5 6 7 24 11 25 26 8 13 10 27 10 12 14 28 29 30 17 33 15 31 32 18 34 19 35 36 22 37 38 17 20 39 40 41 19 42 43 21 44 45 23 46 47 48 49 50 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 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 1 1 1 1 4 5 7 6 24 2 1 6 4 8 13 18 34 1 1 11 5 33 17 41 16 2 1 18 13 42 19 43 14 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 3.2448 -1.5875 -2.9042 3.1851 2.36 2.5252 4.4729 3.4328 -2.6347 4.6266 1.6053 -3.5559 1.349 -1.6495 -4.498 -0.3885 0.2842 0.4631 -0.7155 -1.4398 -0.8764 -5.388 -1.911 3.4291 1.6635 3.0228 5.215 -2.0767 -3.245 5.4619 -2.9616 -4.1399 2.2188 1.023 -2.1981 -1.0715 -5.1258 -3.9164 0.3504 -0.8787 -0.3514 0.7748 -1.0564 -2.2407 -1.9105 -0.4595 -0.0762 -4.7898 -6.0052 -6.055 -2.2477 1.4106 2.055 3.1806 -1.1847 -1.1523 -0.481 -0.4268 0.6149 -2.6999 0.5788 0.1153 -1.5534 -0.7267 -3.1306 -1.1483 1.5622 0.248 -1.7905 -2.0333 1.9451 2.0978 0.0164 2.5025 -2.22 -1.998 -1.3354 -0.6807 -2.4051 -3.5673 1.2532 -0.6806 -1.8583 1.0126 -0.1052 -3.487 -3.9887 -2.0008 -0.8644 2.3696 1.4986 -0.6325 -2.46 -1.3949 1.1948 2.8878 1.1399 2.8454 0.8967 -0.2435 0.2874 2.3305 1.9779 2.205 0.7395 -0.4977 -1.7801 0.65 -0.6553 1.077 -0.0975 0.2132 -2.0669 0.3303 1.2383 0.9941 -0.8041 -2.5309 -2.2595 0.8272 1.42 -1.48 -0.0638 -0.4003 0.9636 -0.2297 -1.7983 -2.6377 -1.4008 -0.9955 -0.3777 0.2936 0.6244 1.207 -2.1321 2.0688 1.8743 0.6286 -1.0882 -1.6889 -2.6056 -3.5098 -2.2151 0.0355 2.2322 -1.4699 -1.7862 0.254 -0.0464 -0.1444 0.4656 -1.2246 2.8763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B827FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.6428 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18047763602602747008 11578080 2 16911492109807251612 11646440 116 18337962285373808763 13947920 75 18041580082542233670 14081887 123 18410846685589266295 14464042 87 18334016073590389591 14747282 305 17680704818456363690 14840074 17 17676499306638600605 17357779 13 18342739671173852123 20600515 1 17825935203052973250 21315764 371 18337955563322871817 23419403 2 16965436602381058022 23557571 272 18337960115608553418 2803657 2 17460339817168828214 350125 39 17969769783878404666 35225 105 18266440041064365591 469060 322 17603307042349226397 5895379 119 18262818339993662758 81228 2 18187090571984595930 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 8.47 3.37 2.26 1.55 0.2 0.47 -1.03 -0.04 3.73 -1 -0.67 1.18 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.511 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 38 23 64 73 32 67 70 22 4 44 49 33 5 85 84 47 29 52 2 62 71 50 6 79 40 31 15 90 86 83 12 78 54 39 55 13 57 42 51 10 30 19 45 77 81 53 7 74 58 59 60 76 27 80 3 61 26 43 66 21 75 28 82 72 65 89 37 69 48 11 36 56 87 46 20 14 68 9 63 88 16 24 35 18 41 17 25 34 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 33 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe 23 1 1 0 3 3 0 0 1 3