2743870 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 16 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 4 -1 10 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 10 11 11 11 14 14 16 17 18 18 12 15 15 16 13 10 10 11 12 13 8 13 21 12 15 17 16 14 19 20 18 22 17 23 24 25 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 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 -0.6573 2.3173 -4.2446 4.6354 5.0566 -2.5423 -3.2492 -2.274 0.571 4.2389 -2.3713 -1.8946 -3.4433 -1.3436 0.7313 2.8767 1.81 -0.2171 -3.3248 -2.1018 -3.7257 -1.5324 1.8725 0.4903 0.0199 -0.9159 -0.4851 0.53 0.1874 -0.0294 0.2216 -1.5416 -1.9885 -0.4678 -0.012 1.5751 -0.921 -0.1615 2.2752 -0.6088 -0.2154 -0.2402 2.7979 2.1055 1.5486 -2.1803 2.3744 -0.0973 3.299 2.7351 1.839 1.4062 -1.3049 -1.6228 0.525 0.2815 -0.8457 -0.0044 -0.4997 -0.4391 0.7836 0.6309 -0.6932 -0.0418 0.7881 -0.1924 -1.0662 0.456 0.6856 1.8437 -1.4697 -1.1079 -2.1372 -0.1955 1.5122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0029DE3E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.6461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11640471 11 17677895630223082857 12670546 56 18337382752477616314 13675066 3 13912326802514082386 15775835 57 17530960263741801439 16945 1 18412539899573997267 17357779 13 17989196062391173389 192875 21 18040718069568205708 19489759 90 18411697673941498898 19765921 60 17458334213823801843 19862831 5 18040433291402610254 200 152 18187359948006687502 20300324 65 18412826888840368320 20871999 31 18342732975852918557 2306618 200 17313106349728922085 23402539 116 18341607122652405631 23557571 272 18060417997674835912 23559900 14 18410006646559085706 4028521 119 18334009467345158461 465052 167 12678596751238425453 81228 2 18269841934636560241 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 335.62 7.89 2.02 1.44 6.78 1.39 0.14 -0.36 -3.19 -1.74 0.4 0.28 -0.23 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 684.845 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 66 88 61 107 79 49 6 99 71 76 98 55 37 58 105 77 84 44 83 51 85 78 64 2 108 106 87 86 100 90 39 9 67 43 54 18 33 36 97 57 82 53 109 4 104 13 74 69 52 96 93 73 35 48 70 16 102 45 30 101 80 62 3 81 26 72 27 12 63 29 56 7 34 5 41 95 103 42 47 40 91 22 94 60 65 19 11 25 14 75 21 46 89 59 24 8 20 31 10 68 38 23 15 28 17 50 92 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.2 10 0.96 11 0.44 12 0.65 13 0.69 14 -0.29 15 0.43 16 0.12 17 0.08 18 -0.3 2 -0.08 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.57 4 -0.52 5 -0.52 6 -0.42 7 -0.37 8 -0.51 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 1 9 acceptor 5 2 9 15 16 17 rings 5 6 7 8 12 13 rings 18 0 0 0 0 0 0 0 1 2