44460107 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 16 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 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 6 6 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 19 20 21 21 21 23 24 24 25 25 25 26 26 29 29 30 24 30 11 19 25 28 28 11 20 19 21 38 22 9 10 13 11 12 14 15 16 31 17 32 16 33 18 34 35 18 36 37 20 22 23 39 40 27 26 28 27 41 42 29 43 30 44 45 1 1 1 1 1 1 2 2 1 1 1 1 3 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 3 2 1 1 1 1 1 1 2 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 6.7295 -2.3473 3.3249 4.977 -4.125 -2.0952 -5.2452 -1.7866 -2.9914 -1.6421 -3.2122 -4.0387 -0.7219 -2.7067 -0.4372 -3.8967 0.4681 0.6101 -2.7634 -3.8421 -0.9424 -4.6137 0.3011 5.2075 2.5662 4.797 1.323 4.5154 5.7446 6.8431 -4.9743 -0.7809 -2.6178 -0.3039 -4.7123 1.2833 1.5368 -2.3774 -0.9272 -1.0415 2.3375 3.1511 3.8643 5.6264 7.7069 -0.1633 0.7379 1.6394 2.2088 0.5954 3.0345 3.8107 -2.0867 -1.4743 -3.4861 -0.0475 -2.2304 -1.3411 -4.2316 -4.0985 -3.6065 -1.9663 -3.3423 2.0028 1.9118 2.9053 2.9562 2.8596 0.2512 2.7791 -0.6541 2.822 1.4726 -1.7016 -1.5572 -1.7631 -0.2683 -5.3084 -5.1727 -4.1947 -1.3788 -3.8281 3.9888 3.7762 2.023 2.7253 3.6863 -0.581 -2.5196 -2.2037 -0.7293 0.7255 0.0943 -1.4043 -0.6652 0.9914 -1.4419 -0.2251 0.1564 -0.0699 0.0272 0.6833 -0.7571 0.4621 -0.4514 0.8358 -1.1308 -0.9782 0.4391 -0.4049 1.8867 -0.9752 1.1145 -0.063 -0.2843 0.8908 0.4844 -0.5463 1.0771 0.2586 0.9823 -0.9166 0.5903 -0.3411 1.2463 -1.5437 -1.2697 0.7806 2.5514 2.529 -1.3549 -0.094 1.4358 1.7757 0.1935 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A6684B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.9115 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17400075275992945477 107951 10 17749392533956480873 11204353 107 18056476386762090668 12107183 9 18189045405323102154 12925494 130 18337665326354466410 14117953 113 18121777236569657732 14251757 5 18411983593929688520 14866123 147 18271257109644589697 15001296 14 18193840577215461058 15264996 142 18118987818799654298 15297060 5 17987517009741436290 15320294 125 17898271824638223858 15439362 3 17615685134203589629 16719943 64 18340202982121786832 17627616 140 17978796701322395110 20775530 9 17983020247301307372 373842 8 18268711619709377042 3886686 26 18261676952630851430 4058900 60 18120936105916760825 4144715 1 18335148596358804698 4394409 98 18191301581181175340 44062 13 18408603681868876184 44880168 125 17202226164557062958 5085150 59 18196637515605829160 513202 73 18116161137438676083 70634741 139 18269564991383564080 9961470 85 18197211443727787138 9981440 41 18337394833994266763 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.68 14.2 6.5 1.24 24.06 1.49 -0.08 -1.4 1.36 -7.43 -0.11 -0.07 -0.59 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1277.419 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 94 85 53 52 15 88 27 92 39 111 101 38 48 10 44 43 5 36 116 57 95 60 28 30 46 106 59 96 25 76 70 41 97 84 33 78 49 3 79 73 55 13 51 66 29 69 115 81 63 75 86 109 110 47 24 61 74 103 102 100 45 22 14 8 98 37 54 23 99 7 42 18 113 104 9 26 64 65 83 32 31 62 82 71 4 12 87 93 58 80 20 35 2 40 68 112 72 91 56 6 67 50 17 108 107 16 105 11 114 89 90 77 34 21 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 11 0.43 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.22 2 -0.28 20 0.25 21 0.57 22 0.54 23 -0.2 24 -0.05 25 0.48 26 -0.15 27 -0.2 28 0.81 29 -0.15 3 -0.43 30 -0.11 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 4 -0.57 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.85 7 -0.56 9 0.05 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 4 acceptor 1 6 cation 1 6 donor 1 7 acceptor 5 1 24 26 29 30 rings 5 2 5 11 19 20 rings 6 8 10 13 15 17 18 rings 6 8 9 10 12 14 16 rings 30 0 0 0 0 0 0 0 1 1