72679339 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 17 17 8 8 8 8 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 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 1 1 1 1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 26 26 27 28 29 29 30 30 30 31 31 31 32 32 33 33 35 35 36 36 36 37 37 38 38 38 39 40 40 41 41 41 42 20 21 12 25 28 38 34 41 12 13 16 25 30 31 39 42 11 12 14 15 13 17 19 18 20 43 44 45 22 46 47 21 48 24 25 23 49 26 23 28 29 50 27 51 27 52 53 32 33 54 35 55 56 36 57 58 34 59 34 60 37 39 61 62 63 40 64 65 66 67 68 42 69 70 71 72 73 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 10 11 12 14 15 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 -0.8844 -1.3426 -0.4112 3.1407 -5.9606 -6.0382 -2.0647 3.2949 7.317 0.1885 -0.782 -0.764 -2.0812 1.1949 0.8772 -3.2522 -0.5322 2.5525 -3.1624 0.7856 -1.6121 -4.0037 -2.9163 3.5008 3.0128 1.7338 3.0914 -5.324 -3.3673 3.7732 3.1272 -6.0078 -4.0509 -5.3711 5.2728 4.3942 6.0062 -7.3095 5.9695 7.3943 -7.3855 7.996 1.2072 1.265 -0.0002 -3.8608 -2.9515 0.479 -4.1731 -3.7525 4.5611 1.4314 3.8297 -2.3437 3.4074 3.3392 2.3218 2.8253 -7.0293 -3.5507 4.1799 4.8339 5.1581 5.5141 -7.6553 -7.9685 -7.3804 5.4539 7.9863 -7.7594 -7.4432 -8.0303 9.0757 2.9352 3.8639 -0.5458 0.6916 0.4559 -4.0894 0.5778 -0.8733 -3.1006 0.7526 1.5287 0.1567 1.3883 1.6436 -0.3737 0.242 2.2883 1.4498 1.9972 2.6616 2.9099 -0.9003 2.7655 2.274 0.3954 3.486 3.292 -0.7403 -2.132 -1.974 -1.1734 -1.8118 -3.2035 -3.0435 -2.0351 -0.8897 -1.1327 0.5302 -2.9915 -1.2131 -3.8562 -2.2061 -1.2198 -0.1774 -0.9339 1.1435 -0.0618 2.3936 1.9087 3.2543 2.1421 4.2843 3.9353 -2.2826 -1.8354 -2.918 -0.5719 -2.2193 -1.6931 -4.1612 -0.9102 0.0807 -1.648 -0.3677 1.5516 -0.1353 0.3745 -3.7249 -0.5216 -4.7947 -3.1065 -3.6153 -2.3114 1.9229 -3.9798 2.0779 -1.6243 0.6778 -0.7528 0.8265 0.1052 -0.0317 0.0628 -0.8076 1.1404 -0.316 0.7192 -0.7029 1.5761 -1.9398 0.4641 -0.9297 1.5804 -2.571 0.9558 -2.0697 1.0701 -0.4301 2.1863 1.9312 0.5353 0.8024 -0.7196 1.5256 -0.0391 0.2282 -0.1926 -0.7604 2.3057 -1.5227 0.2206 -0.0393 -1.5404 -1.1607 -0.7844 -0.1044 -1.7033 -1.0988 1.7043 2.5871 -2.3204 -0.5547 -2.5646 0.8709 2.8594 2.401 1.132 -1.7448 -0.3696 1.9525 1.6507 -0.3663 0.1131 3.3796 2.0687 2.1262 -2.1149 0.4126 0.7887 -0.8615 0.573 -2.1288 -1.5835 -1.9573 -0.3086 -0.7645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454FFAB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 204.5713 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18041273284043031514 10165383 225 17827926122570323205 11093857 51 17468490655822085036 11227688 84 17986103020608838238 11297750 10 18410004464072426284 11497681 19 18340208599923231510 11763715 3 18054819388105065769 11963148 33 17412456214908485303 12623949 98 18270966880860105607 13383668 251 18272359915596931008 13540713 4 18339903987968785596 13690498 29 18114745936607705294 13782708 43 18410007741211425468 13811026 1 18342452668526966331 13947947 140 18341905077794008863 14068700 675 18272940418401364898 14114206 34 15719677567253300117 14415361 349 18122628524309253663 14747281 78 10665769037349318498 14856354 85 17987526909403883764 14910302 57 18407754846265768001 15064986 96 17060069158796548452 15361156 5 18261968404831544667 15664445 248 17605555667729204821 15911013 46 18341619191706121563 18393751 57 17338134751813908928 18603816 31 17989478620586081279 19315092 285 17988650751963512779 19841028 212 18199184186843229207 23559900 14 18335425711257193257 244849 19 18270942601289227040 25222932 49 16553685982755010735 25223398 141 18187081707087448253 2747138 104 17917713445296465330 32027 91 18272089413728930827 4017518 198 17106801929563099436 44802255 64 12180146262640942832 484985 159 18197503917561822617 6697151 62 17774992488618371241 6703917 75 17831862348407118861 7970288 3 18200318702132155562 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 829.66 17.99 5.26 2.55 5.17 0.41 1.23 25.21 4.46 -2.86 1.61 0.48 -3.22 2.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1814.817 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 452.4 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 181 220 145 46 292 158 171 213 182 216 239 140 276 282 183 137 249 71 115 175 95 130 208 270 63 27 34 250 225 118 155 205 229 195 160 40 119 190 217 172 76 230 141 268 233 136 227 251 134 86 135 245 153 117 92 161 72 48 129 236 264 192 74 114 199 185 111 142 209 210 64 255 288 259 254 108 28 231 252 169 149 99 291 50 44 275 189 163 224 242 77 45 41 244 37 112 197 79 128 81 53 201 256 144 258 234 98 123 166 200 32 127 207 80 267 60 87 202 274 105 56 214 180 93 212 106 156 265 285 279 101 102 204 247 109 36 273 82 186 104 24 85 198 193 188 55 164 196 73 42 120 147 132 43 30 174 33 277 238 269 8 203 272 143 218 116 110 211 88 173 89 57 139 243 146 176 62 184 78 67 100 91 240 22 152 280 121 18 97 170 266 133 241 113 177 271 263 165 219 52 257 167 261 15 66 90 20 19 131 65 148 17 154 58 124 194 246 215 51 16 107 178 150 96 21 94 122 69 162 151 2 138 232 47 6 61 12 39 10 126 284 237 103 25 70 4 179 5 38 49 31 281 54 59 68 29 13 26 3 35 262 9 11 23 14 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 -0.18 10 0.35 11 -0.14 12 0.57 13 0.12 14 -0.14 16 0.44 17 -0.15 18 0.09 19 -0.15 2 -0.18 20 0.18 21 0.18 22 -0.14 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 0.44 31 0.3 32 -0.15 33 -0.15 34 0.08 35 -0.14 37 -0.15 38 0.28 39 0.16 4 -0.57 40 -0.15 41 0.28 42 0.16 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 59 0.15 6 -0.36 60 0.15 64 0.15 68 0.15 69 0.15 7 -0.48 73 0.15 8 -0.66 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 7 10 11 12 13 rings 6 11 13 17 19 21 23 rings 6 14 18 20 24 26 27 rings 6 22 28 29 32 33 34 rings 6 9 35 37 39 40 42 rings 42 1 0 1 0 0 0 0 1 1