9824345 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 53 54 55 16 8 8 8 7 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 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 28 28 29 29 30 30 31 16 18 8 26 24 25 9 10 15 19 24 25 26 27 27 11 32 33 12 34 35 13 36 37 14 38 39 14 40 41 42 43 16 44 45 17 20 46 20 26 21 47 48 49 27 50 51 23 24 28 25 29 30 52 31 53 31 54 55 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 46 47 48 49 50 51 52 53 54 55 -1.105 1.6527 2.6296 4.5632 -4.3378 3.8868 1.8492 3.0263 -5.3839 -4.7238 -5.262 -5.4995 -5.699 -5.0398 -3.8536 -2.6582 -2.6444 -0.3774 4.8254 -1.3128 4.3247 2.1895 2.7692 2.9006 3.8594 1.0338 3.0612 1.1252 2.3149 0.6483 1.2373 -5.2604 -6.3889 -5.3202 -3.8141 -4.2262 -5.8696 -5.3887 -6.5717 -5.4775 -6.7895 -5.3355 -3.9474 -4.6484 -3.5753 -3.5302 4.9998 5.7738 -1.0665 4.2023 5.1067 0.6714 2.7671 -0.1891 0.8458 -1.4462 -3.5304 0.045 1.7382 -0.2072 0.5603 -1.8697 -3.2978 0.52 -0.6439 2.0261 0.353 2.5117 1.8017 -1.3516 -1.997 -3.0091 -2.5796 -0.5296 -3.3521 -1.7233 1.955 2.4609 0.7304 1.5671 -2.6481 -2.305 2.5796 3.6183 3.7546 4.2688 0.3852 0.1479 -1.5654 -0.8678 2.3429 2.5494 0.0413 0.2812 3.5839 2.4213 2.3338 1.8678 -2.0992 -1.0293 -3.4947 -0.8501 -0.1745 -4.13 -1.4007 -2.4928 2.1838 4.0136 4.2804 5.1841 -1.1941 0.8188 2.0837 -1.7712 -0.636 0.1576 -0.6711 0.6737 -1.3568 0.7099 -1.1085 1.5766 0.2701 1.4499 -1.4101 -0.7709 0.143 -0.1366 0.1512 0.5159 -0.6863 0.7503 -0.4037 1.1154 -0.7932 -0.0075 -0.2202 1.3672 -1.0019 0.7791 -0.3942 -2.4397 -1.1224 0.6702 1.2791 -1.2897 -1.8579 2.6233 1.3545 0.3406 0.3533 2.3628 1.3879 -1.5405 -2.423 0.5319 1.1849 -0.2671 1.2282 -1.7283 -0.6958 2.2681 -1.9039 1.2303 -0.8305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095E85900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.1344 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18197194027450681922 11059048 146 18121789592800268885 11070050 100 16805325448804341283 11273773 38 18409732837619502365 11513181 2 16841930261161705223 12633257 1 18189033417531211170 12786520 15 17459169911006536724 12925494 130 18410289216821041353 13590594 115 17905325122130280155 14251764 38 18268711778417107639 14848178 96 18409721898247985999 151778 21 18190741023371056668 15210252 30 18334297587237695420 15475509 84 17541652820737730267 16067690 210 16200436823754932361 16992727 255 18117857705651258852 20567600 299 18129091389437889358 20764821 26 18193258724847381885 21458453 9 8284812827345096396 21860390 5 18201719518115085647 22122407 14 18196098729781896113 325973 47 18411135857596218957 338550 245 18412267211742100121 354706 35 17333623464579719229 3680242 22 18262791870358526970 437795 70 17700158524798830246 463206 1 18342742892452383377 5081480 168 17342699657814414119 54672768 99 17977661240944828876 550186 83 17968924323797753600 5776283 40 18048612700589952372 6371009 1 18123445423057468983 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.28 12.61 5.79 1.5 13.69 1.26 -0.13 4.64 0.74 -2.5 -0.17 0.58 0.49 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1306.445 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 44 225 72 155 31 15 74 9 154 55 169 234 83 184 219 75 96 128 194 211 64 20 37 162 144 101 240 203 108 77 147 114 212 193 153 50 198 66 224 23 67 187 124 111 170 56 29 228 92 217 70 201 87 117 113 231 149 99 160 161 200 84 151 139 220 47 14 93 18 182 106 43 148 132 242 10 156 52 164 59 180 140 174 175 168 28 54 8 53 188 49 11 58 230 152 202 112 163 179 125 35 89 245 39 136 195 16 209 232 145 30 183 129 41 68 91 118 27 57 227 241 150 78 73 12 167 142 45 98 137 97 86 205 21 24 126 13 76 115 206 239 4 130 34 138 222 243 207 60 122 216 63 69 26 121 19 214 186 210 134 17 238 46 159 110 103 244 199 197 7 100 181 119 190 235 131 82 226 177 171 109 141 146 192 105 185 80 178 158 236 196 221 48 33 40 65 237 143 107 116 229 36 215 62 191 176 120 85 166 102 218 189 233 6 88 51 22 94 157 2 61 172 223 5 71 127 42 90 38 79 213 208 3 104 81 25 135 173 165 95 204 133 123 32 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.08 10 0.27 15 0.45 16 -0.14 17 -0.15 18 0.04 19 0.3 2 -0.02 20 -0.15 21 0.18 22 0.09 23 0.09 24 0.54 25 0.54 26 0.48 27 0.34 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.57 46 0.15 49 0.15 5 -0.81 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.42 7 -0.57 8 -0.41 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 acceptor 1 5 cation 3 7 8 27 cation 5 1 16 17 18 20 rings 5 2 7 8 26 27 rings 5 6 22 23 24 25 rings 6 22 23 28 29 30 31 rings 7 5 9 10 11 12 13 14 rings 31 0 0 0 0 0 0 0 1 1