6433547 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 8 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 2 24 3 5 7 4 13 14 6 15 16 17 18 19 8 20 12 21 9 10 11 22 23 25 26 27 28 29 30 31 32 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 1 1 1 2 1 3 5 7 3 1 6 4 20 8 9 10 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 -2.9087 -2.2434 -0.7199 0.1067 -2.734 1.5668 -2.5923 2.5062 3.9679 2.1408 4.2809 -3.371 -0.3819 -0.5223 -0.0485 -0.1997 -2.4154 -3.8309 -2.3901 1.8769 -2.1894 4.5898 4.249 -2.4889 1.0695 2.5128 2.604 3.7042 4.0525 5.3438 -3.5614 -3.8318 -0.7096 -0.432 -0.5868 -0.4401 -1.46 -0.6822 0.9565 0.241 -0.073 1.6998 -0.3653 1.8516 0.1469 -1.5668 0.5318 -1.1851 -2.4714 -1.485 -1.2522 -1.7253 1.2513 0.7548 -0.9466 -0.1767 1.8933 2.2265 2.1534 -1.2213 0.4966 -0.5992 2.8171 1.6537 -1.397 -0.1625 -0.3741 0.9117 0.8645 0.6452 0.3307 0.3625 0.142 0.2849 -1.3182 -0.2898 -1.1194 -0.8314 1.3877 1.6545 0.5863 0.8871 1.8828 0.6867 1.2978 0.5025 0.7435 -2.094 0.1957 1.1699 -0.5986 -1.6843 -1.9536 -1.4364 0.1672 -1.2503 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00622B0B00000013 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.2635 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10751810 167 18335990813300141166 10922523 26 18131354111400946196 12162725 195 18409441518250324921 12382932 28 8790895072614142672 12916754 54 17703507813141947599 12932764 1 17988918998271951498 13296908 3 17846497049839717256 13549 16 18201725007562869334 14123260 362 17967537839497626861 14144814 61 18334287669646376130 14250199 8 18267860764653832524 15775835 57 18187364277159726529 17041 50 18273216383130141696 17834072 8 18130793296236149268 18186145 218 18186518826096212808 19107657 9 17603310345052470092 1986462 14 18412267233100580190 20645477 70 17203333273892190782 20653085 51 18411422829603086968 20711983 171 18411132502746154325 20711985 327 12967127216253786354 21119208 17 18131632257625073512 21501925 9 10015571796981777282 22169311 21 16630516345846023054 22485316 2 15697998539822741102 23402539 116 18411975841851264206 23402655 69 18342460309790737360 3248919 1 18187911881158082763 58051976 100 18060419135856987199 581208 293 10592046864807012576 8030462 33 18335968827141247387 93112 12 18202561778497328420 9882013 296 11314322658425675020 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 241.09 7.82 1.56 1.09 4.15 0.6 -0.27 0.85 -1.9 -1.26 0.17 0.15 -0.22 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 449.232 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 152 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 19 66 115 139 86 83 132 22 116 32 118 42 50 63 146 100 33 80 126 137 103 40 81 95 108 124 15 97 91 128 84 111 23 110 99 102 93 27 98 87 20 78 57 123 35 113 117 88 56 64 106 38 141 107 43 1 82 94 112 133 96 25 46 105 135 53 59 6 90 109 138 74 104 70 62 39 28 75 142 60 143 69 130 21 79 3 65 12 122 24 85 134 55 92 127 37 45 11 129 121 114 4 101 36 71 72 61 2 120 77 26 49 48 89 67 34 54 7 18 136 73 144 41 68 9 125 140 13 58 29 119 44 8 131 76 10 30 52 47 31 51 5 14 145 17 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.14 12 -0.3 2 0.42 20 0.15 21 0.15 24 0.4 31 0.15 32 0.15 4 0.14 6 -0.29 7 -0.29 8 -0.28 9 0.14 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 5 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 11 hydrophobe 1 12 hydrophobe 12 1 0 1 1 1 0 0 1 1