6442778 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 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 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 4 35 23 55 23 5 6 24 7 25 26 8 27 28 9 29 30 31 32 33 10 34 13 36 12 14 37 38 15 39 40 16 41 42 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 1 1 1 1 2 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 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 4 1 5 6 24 3 1 9 7 34 10 13 36 1 1 15 12 45 18 17 49 1 1 16 13 46 20 19 52 1 1 21 17 53 22 19 54 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -4.1482 1.7452 0.9427 -4.1986 -3.0882 -5.5789 -1.6676 -6.7064 -1.3058 -0.9714 2.5975 3.5482 -0.8667 2.5708 3.5895 0.5325 1.8456 2.8308 0.9014 1.2758 2.4574 2.037 1.6573 -4.0648 -3.241 -3.1595 -5.6363 -5.7369 -0.9568 -1.5539 -7.6713 -6.5908 -6.736 -1.3235 -4.2531 -0.7521 1.5812 2.8867 3.2963 4.5661 -1.5188 -1.2659 3.5835 2.2413 4.2695 0.9487 1.4078 1.0165 2.9337 0.4306 0.1325 2.2595 3.2658 2.5389 1.1646 -1.2429 4.3345 3.7985 -0.0339 -0.0326 0.0709 -0.1573 0.0725 0.9775 0.9174 1.4666 0.2653 -0.3019 2.3364 -0.5688 -0.4925 -2.1782 -1.6576 -2.7888 -1.5804 -3.2339 -3.5073 3.5367 0.799 -0.8759 0.8834 0.9874 -0.7766 -0.1544 -1.1303 0.1898 0.8995 -0.8642 1.9645 -1.9856 1.8639 1.114 2.0897 -0.3366 0.6306 -0.144 -1.1913 2.7039 1.7352 -0.2567 0.2866 -1.3577 -2.6288 -2.2061 -3.5113 -2.5506 -1.6147 -3.8369 -4.2896 5.1217 0.2548 1.3352 -0.7173 -0.4979 -1.5588 -1.1565 -0.9903 -0.1322 -0.0753 1.2232 -0.9167 -0.8228 2.0921 0.3447 -2.0686 2.6075 -1.2577 -2.2624 1.532 2.3491 -0.3833 0.8616 0.2396 0.2003 -2.2449 -2.1591 -1.7549 -1.8347 -1.8261 -0.5046 -0.6357 0.5756 0.4331 -0.5348 -0.3642 1.7166 -1.1308 -1.7734 0.0572 -0.6346 2.9611 1.6028 0.5463 1.1983 -2.8565 3.2415 -0.6821 -1.8181 -3.1953 2.212 0.7907 2.8163 -0.791 1.4248 1.2614 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00624F1A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.5141 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11140007 195 12031790249389968879 11578080 2 17270872841671046992 12156800 1 16766157782785589434 13773456 73 15574721296163956211 14251757 17 18267879447998966295 14251764 3 18042409204081662190 15664445 248 18342450448108138672 1813 80 18128244606897954603 19026451 147 18338232652927080662 23419403 2 17903673935053954211 238 59 18267602358336319542 3524813 1 17248138424285093762 6438718 38 16824203819072453402 7471813 234 17755867416114311754 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.72 9.21 4.56 2.45 20.55 3.57 -0.78 -1.83 5.22 -6.21 -1.39 -1.46 -1.01 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 862.134 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 279.5 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 2 21 22 10 65 48 74 9 71 119 67 36 55 102 79 3 81 73 89 34 85 87 117 121 18 40 69 31 1 44 58 80 97 115 96 32 20 99 68 41 78 53 38 59 93 77 112 86 70 84 91 90 37 35 75 103 106 39 51 83 45 118 120 64 72 50 98 27 105 114 30 56 76 88 92 42 109 110 61 4 13 60 104 95 82 19 62 33 12 5 24 15 107 101 16 54 26 94 29 6 116 47 43 17 57 28 108 113 63 14 8 49 111 100 66 7 23 11 52 46 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 34 0.15 35 0.4 36 0.15 4 0.28 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 7 0.14 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 11 12 14 15 hydrophobe 23 1 0 1 4 4 0 0 1 1