22800480 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 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 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 12 13 14 16 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 24 25 25 26 26 27 28 29 31 7 8 9 10 8 11 12 21 11 13 14 15 24 25 22 38 23 39 26 44 45 47 48 24 27 28 28 29 27 31 30 31 30 42 43 46 23 24 32 25 33 34 26 35 36 37 29 40 30 41 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 8 11 12 21 3 1 22 5 24 23 32 2 1 23 6 22 25 33 1 1 24 4 16 22 34 1 1 25 4 23 26 35 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 3.75 1.2497 -0.6326 1.0634 -0.4363 1.4503 3.9048 2.1551 4.0266 4.5789 -0.1837 0.986 -0.3842 -2.2442 0.0159 -0.9817 -1.699 -2.9644 -4.754 -4.505 1.9221 0.4617 1.7485 -0.0834 2.2413 3.1486 -2.2644 -0.6875 -2.6912 -3.9889 -4.2023 0.6888 2.4551 -0.6267 2.7392 2.5661 3.8705 0.0229 2.2893 0.2728 -4.8426 -3.9358 -5.4509 3.4647 1.585 2.377 -0.5189 -2.7571 0.992 2.4789 2.3561 -1.3918 -4.3329 -4.3689 -0.5344 1.2412 0.8966 2.0108 2.3082 2.2223 3.8936 2.2509 1.3309 -1.207 0.2318 -1.3416 0.0762 1.3986 3.8992 -3.2445 -3.5853 -2.1176 -2.2135 -1.5441 -0.8895 -0.5084 0.0032 0.4902 -0.801 -2.9074 -4.1522 -2.5075 -2.261 -1.1419 -2.2617 -5.0585 -4.5324 -0.573 -1.1101 1.7094 1.7383 0.3278 2.6341 3.933 4.1524 2.1505 -0.2296 -0.637 1.6217 0.833 -0.5887 1.367 0.2834 -0.1528 -1.8207 0.4965 0.0715 -2.2056 2.0523 1.5387 2.5045 -0.3559 -1.9004 1.041 0.1789 -1.8001 -0.3495 -0.5139 0.2115 0.3502 0.6613 -0.3615 -0.0103 -1.497 -0.9805 -0.8598 1.0518 -1.5315 -0.4013 1.2192 1.6366 -1.1945 -0.7636 -1.0449 1.8308 -1.9891 1.8711 -2.5758 -1.6907 -2.3877 -2.864 0.5693 2.9889 2.3687 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015BE86000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 3.5934 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102.169 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17975418224007052148 10165383 225 17904496443008807761 104564 63 17986673671100497393 10721379 63 17048733250218115439 1100329 8 18195813101017798568 11112241 14 17128440223828679216 11513181 2 17486491490866680839 11578080 2 17605854525044646221 12422481 6 17971163999061076656 12788726 201 18130803269219470856 13140716 1 17978792647094671016 14251757 17 17606386654128031229 14713325 29 17037258957177023960 14787075 74 18337111263063056875 19591789 44 18121502624729223939 19930381 70 18408323280654906603 20600515 1 18196635493077237272 23559900 14 18046335345441196195 238 59 17974812290142343223 2818148 4 17690860964327879142 35225 105 17253763675610821642 7226269 152 18200027486412120048 81228 2 17473817330265593283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.2 7.17 5.21 1.82 2.33 1.79 0.12 -1.52 -1.18 -3.31 1.44 0.68 -1.21 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1120.149 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 115 97 114 3 199 131 153 49 93 152 178 103 205 180 155 220 6 135 184 119 198 43 128 194 206 85 59 98 212 160 196 25 159 202 84 144 107 200 86 120 37 123 169 221 34 214 210 166 174 28 67 216 65 91 133 143 134 204 146 69 90 83 72 58 186 22 73 99 177 161 167 126 47 21 77 163 162 20 154 217 179 181 100 148 75 127 94 14 15 189 33 130 117 150 188 190 102 145 208 168 12 138 4 109 218 201 48 141 92 95 105 30 158 209 129 53 140 101 74 96 26 211 66 164 137 108 45 16 78 40 44 157 42 195 193 197 125 156 191 46 182 54 36 51 207 219 151 79 82 70 11 147 62 132 7 106 192 122 23 8 13 185 142 60 76 175 203 215 50 27 56 57 24 68 39 81 136 80 187 165 118 110 172 38 104 18 71 176 149 32 2 223 55 113 222 116 170 61 63 139 111 88 35 41 112 183 121 87 89 5 52 19 173 17 171 64 31 9 124 10 213 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 1.51 10 -0.7 11 -0.54 12 -0.77 13 -0.77 14 -0.77 15 -0.7 16 0.05 17 -0.57 18 -0.57 19 -0.62 2 1.13 20 -0.9 21 -0.72 22 0.28 23 0.28 24 0.54 25 0.28 26 0.28 27 0.11 28 0.04 29 0.23 3 1.51 30 0.41 31 0.47 38 0.4 39 0.4 4 -0.56 40 0.15 41 0.15 42 0.4 43 0.4 44 0.5 45 0.5 46 0.4 47 0.5 48 0.5 5 -0.68 6 -0.68 7 -0.55 8 -0.54 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 10 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 20 cation 1 20 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 3 16 17 28 cation 3 16 18 27 cation 3 18 19 31 cation 4 3 13 14 15 anion 5 16 17 27 28 29 rings 5 4 22 23 24 25 rings 6 18 19 27 29 30 31 rings 31 5 4 1 0 0 0 0 1 6