4289057 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 56 57 8 8 8 8 8 8 8 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 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 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 15 15 16 17 17 17 18 18 19 19 21 21 22 23 23 23 24 24 25 26 27 27 28 29 29 30 30 30 32 32 32 33 33 33 14 23 24 29 26 29 13 20 31 32 31 12 13 16 17 20 42 11 14 15 13 19 20 34 35 21 16 36 37 18 38 39 25 27 22 40 22 41 43 30 31 44 25 26 45 28 28 46 47 48 49 50 51 52 33 53 54 55 56 57 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 23 1 30 31 44 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 53 54 55 56 57 -3.582 4.7541 5.9045 -0.0224 2.6728 -6.9826 -5.5008 0.4544 4.0407 -1.9775 -1.6166 1.7333 -0.3279 -3.1882 -1.0877 0.061 5.273 5.4596 -2.461 2.8367 -4.0287 -3.6658 -4.8098 5.1614 4.9654 5.8184 6.131 6.3159 5.2278 -4.5165 -5.7729 -8.0001 -9.2696 1.7121 1.9143 -1.3555 0.7385 5.2835 6.0952 -2.1995 -4.9664 4.0742 -4.3214 -5.2714 4.4477 6.5122 6.8327 4.3715 5.9203 -3.7887 -5.4215 -4.08 -8.1839 -7.6709 -9.6014 -9.0966 -10.0705 0.7765 2.7102 3.8574 -4.0146 -2.0961 1.747 2.3146 -2.1392 -2.0561 -1.0249 -2.2932 -2.6525 -2.9026 -0.4544 -0.3164 -0.891 -1.6983 -0.2104 -2.983 -2.2259 -1.1441 -2.4048 0.8439 1.8621 0.4965 2.5172 0.459 1.8427 3.9728 1.4056 1.7294 2.528 2.4444 -3.748 -2.3066 0.6656 -0.3786 -2.1346 -2.1624 -3.9661 -0.7087 -2.1837 -2.9373 -0.1468 -0.0032 -0.0956 2.3626 4.6466 4.4092 0.7781 1.4728 2.4084 2.1385 3.5709 1.4049 2.8134 3.0319 -0.0046 -1.8405 -0.0606 -0.5024 -0.8737 0.5853 -1.0883 0.8024 1.005 -0.0341 -0.5109 1.2815 -0.0778 -0.4418 0.8797 1.2485 0.3398 0.2653 -1.388 0.3369 -1.3169 -1.7884 0.7163 -0.8573 -0.8336 0.159 1.3036 1.2551 -1.3289 2.0964 -0.048 -0.0496 0.7707 1.2939 2.3054 1.2513 1.9235 -0.6661 0.8962 -1.7694 -1.6517 2.0122 -2.4714 0.8217 -1.645 2.1577 2.0538 -1.2098 -2.0578 2.6217 2.7083 2.0251 -1.0571 -0.117 0.8623 1.787 0.3131 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0041722100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.3552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.013 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 2 18263932197282238196 10319926 262 13335002877331931770 10673678 19 18411986827734438563 10917259 69 18117567447983892612 11409948 35 10375864153346597169 11578821 258 18122061997877929141 12422481 6 17603587421908901596 13383661 66 12173615270419070501 13553644 42 11599732723461498661 13627175 23 17917437476320168393 13782708 43 10590885746611766481 13885169 86 18411702058670532819 14117953 113 18340773646469481300 14251764 75 18409450301484728102 14394314 77 18409728495175873469 14565420 104 18113900416535370579 14747281 78 17060617785408538331 14790565 3 18341897329397752123 15064981 194 18270975620913006243 15475509 35 7853563592137451998 15840311 113 18336550413305678999 18393751 57 18114181896450424699 19053607 189 18196082469004675728 19302320 297 18333729088059875160 20691028 202 18411417315017962121 20715895 44 18410290316311583306 21298829 104 18337104666277847360 21772523 7 17896860124981593549 23569914 2 16808938456993223517 249057 3 18271246002875836990 27425 322 18409169874728892999 2748736 6 18337664312995054364 2838139 119 18339077215923595150 3472631 163 18342458114635337518 3711267 37 18130229238614533833 397830 11 18041294209650867883 4112364 45 18335706009913843205 4258327 124 18342459232201936291 437795 70 14979683152363697707 474113 269 10809347750583718649 5951187 136 18340778070138181454 6034566 193 18339937020387880834 6036956 94 17541949023547799692 6058803 2 18266718316634520598 6201320 77 11958581596212289645 6898599 12 18130219466893651823 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 628.08 22.33 5.11 1.54 17.68 0.68 0.05 29.33 -1.87 -2.27 1.41 -0.05 0.15 -3.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1359.375 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 190 23 34 87 97 166 194 95 31 187 62 110 78 61 109 118 112 128 150 205 172 183 189 76 201 45 57 80 179 64 161 103 185 145 155 176 171 200 211 74 143 22 27 198 204 169 208 209 115 175 114 158 146 59 70 51 174 85 58 71 156 219 199 215 4 69 13 42 122 66 154 173 129 11 72 119 53 186 206 19 127 162 148 163 100 29 111 93 113 157 8 180 141 132 37 60 46 220 188 88 89 131 202 126 94 216 52 90 123 142 77 33 133 139 82 12 40 159 84 49 170 178 91 217 26 7 184 181 56 117 138 147 6 47 134 105 41 83 2 101 39 50 75 207 212 210 67 96 192 144 104 116 63 20 152 73 35 98 25 86 28 10 149 9 16 130 54 68 106 140 107 18 14 203 151 92 182 125 65 195 17 99 191 102 197 55 32 221 15 196 30 160 120 24 135 213 193 214 36 137 168 177 165 43 81 124 3 108 5 44 167 164 136 21 121 79 218 153 38 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.36 10 0.03 11 0.09 12 0.36 13 0.54 14 0.08 15 -0.18 16 -0.04 17 0.44 18 -0.14 19 -0.15 2 -0.36 20 0.57 21 -0.15 22 -0.15 23 0.34 24 0.08 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.56 3 -0.36 31 0.66 32 0.28 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.43 7 -0.57 8 -0.47 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 donor 5 2 3 24 26 29 rings 6 10 11 14 19 21 22 rings 6 18 24 25 26 27 28 rings 6 8 10 11 13 15 16 rings 33 1 0 1 0 0 0 0 1 2