3559075 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 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 22 22 23 23 25 25 26 27 27 27 12 18 17 24 27 21 49 21 7 17 32 9 10 28 11 13 14 29 15 16 21 30 31 12 19 20 33 34 35 36 37 38 22 39 23 40 18 41 42 25 43 26 44 24 45 24 46 26 47 48 50 51 52 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 7 6 9 10 28 3 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 -2.9889 -0.8889 5.748 4.278 3.7591 0.6263 1.8337 -4.5402 2.8811 2.3127 -4.8357 -4.0513 -4.1729 -5.696 3.418 3.3079 -0.637 -1.7114 -5.9097 -4.3409 3.5072 4.3814 4.2713 4.8082 -6.1994 -5.4151 6.2546 1.5684 -3.6706 1.5119 2.5699 0.7123 -3.3352 -3.8729 -5.0125 -6.5985 -5.9546 -5.4108 3.0948 2.8993 -1.6395 -1.5206 -6.5351 -3.7436 4.7552 4.5998 -7.036 -5.6419 5.0476 5.4685 6.781 6.9912 0.733 1.9745 -2.9529 3.4985 3.1057 0.4876 1.0693 0.4775 -0.0066 2.2303 -0.2977 -0.1398 -0.4323 1.4144 -0.6806 -0.323 0.9959 0.1909 -1.1875 -0.8718 2.9676 -1.6704 -1.3128 -1.9866 -1.9196 -1.7616 -3.6019 1.4921 1.1261 2.9687 1.8627 -0.3054 -1.0895 0.1684 -1.064 0.8592 2.0846 2.034 -0.4524 0.193 -0.8458 0.2179 -1.3277 -0.7534 -2.155 -1.5548 -2.6122 -2.3303 3.9874 -4.1524 -2.8995 -4.3395 -0.7775 0.3606 0.741 -1.3474 0.8268 -0.5896 -0.0432 1.6151 0.1671 -0.9305 0.3736 -0.7689 2.8018 2.0115 -0.93 1.4569 -0.3372 -1.0367 0.3647 -1.9204 -0.3621 -0.7372 1.6497 0.5526 -0.7868 -1.9294 -0.4243 0.9352 1.4538 -1.059 -1.9315 -1.2195 2.5427 3.6674 3.111 2.2886 1.1841 2.8688 -1.942 2.3217 -0.6824 -2.1155 1.2419 -2.8204 -1.6327 2.6568 -0.7942 -2.8265 -0.9856 -0.9522 -1.0794 -0.0891 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00364EA300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.998 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.813 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 16702310013932511455 10912923 1 18201723993977208077 11059845 2 17272019657261610313 11475781 23 16299483094711471215 12107183 9 18128545864536326321 12166972 35 18272365361093365682 12422481 6 17703233905923804807 12596602 18 17703782622298117707 12616971 3 18341618105337332305 13073987 5 18342459296341881961 13533116 47 18410289254689925801 1361 4 18192427700711936343 1361 87 17604158055522431307 13782708 43 17821723918646937154 13955234 65 18339917234096111688 14251740 57 18409721881157378080 14739800 52 17202189914563832872 14910302 57 15791994698107480199 14950920 106 17060041649657994579 15188451 53 17774708819282345007 15799311 1 18338812198602264663 15880784 105 18410009970784735819 16112460 7 18341332279269016098 17492 89 18411130316824384036 17780758 139 17632571613938341451 17844677 252 18260544515851771901 19377110 9 18059571450967653481 19841028 212 18336543923980171659 20028762 73 18343294860164522486 20645477 70 18187918516887628348 20775438 99 18043520814875762050 21065198 48 18202006568629135317 22061861 79 17749102305788720343 2260408 40 17489586711141914702 23522609 53 18198090060507940668 23559900 14 16732987530634669844 312425 54 17774715364243123282 314194 84 18335422327318861858 32027 91 17968089798593074698 34797466 226 16153710972524307935 5104073 3 18131353024974797649 513532 50 13479131307403332598 7970288 3 18338228259302416838 90127 26 17821721745941936637 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.32 17.98 3.54 1.99 6.88 0.85 -0.85 -11.89 -1.94 -7.72 0.73 2.67 -0.13 -3.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1087.296 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 88 198 144 181 120 118 7 177 152 197 58 151 103 175 141 174 139 100 24 156 157 87 187 145 56 140 15 180 182 130 176 96 146 167 178 150 193 134 35 68 75 67 45 113 5 147 90 73 76 105 159 53 114 63 112 138 89 123 37 97 166 81 183 110 125 9 155 70 62 16 186 115 101 51 27 38 17 131 172 194 170 94 121 30 69 46 171 135 188 43 95 162 122 117 107 8 59 169 149 47 66 104 32 164 60 36 160 71 79 189 143 133 40 119 195 92 168 10 19 161 154 128 106 48 25 64 84 11 98 190 34 179 116 102 49 129 28 20 127 77 6 21 42 111 185 85 65 80 91 13 78 29 12 23 165 72 74 173 55 52 18 192 22 99 26 148 108 153 31 2 33 61 191 14 184 196 54 50 136 57 41 44 124 109 142 82 39 93 132 83 4 137 86 3 158 163 126 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.36 10 0.06 11 -0.14 12 0.08 15 -0.15 16 -0.15 17 0.57 18 0.34 19 -0.15 2 -0.57 20 -0.15 21 0.66 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 3 -0.36 32 0.37 39 0.15 4 -0.65 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 -0.57 6 -0.73 7 0.44 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 21 anion 3 8 13 14 hydrophobe 6 11 12 19 20 25 26 rings 6 9 15 16 22 23 24 rings 27 1 0 1 0 0 0 0 1 2