163319 -OEChem-04262423063D 36 37 0 0 0 0 0 0 0999 V2000 2.5631 -0.8020 1.7743 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 0.3356 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 1.1149 1.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 0.3086 -0.2421 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 0.1429 0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 1.7710 -0.4192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 1.7105 -0.2449 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 -0.0511 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 -0.9252 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3255 -1.3413 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 -2.0349 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 -1.9678 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 -1.8045 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 -0.7720 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 -0.3094 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 1.6287 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 1.4984 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0756 1.4976 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 0.7315 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -0.2034 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -0.6143 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 -1.2082 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -1.1157 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -1.9936 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -1.9179 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 -3.0316 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -2.5638 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -2.5760 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 -2.1278 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1499 -2.3011 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 1.8161 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 2.3739 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 2.1816 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 1.7357 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 2.0513 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 1.9955 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 35 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 163319 > 0.8 > 2 273 72 67 164 153 203 30 279 31 80 136 198 214 19 39 86 97 74 293 36 77 95 82 212 8 289 234 33 238 59 87 52 117 184 64 28 121 6 163 27 3 71 103 108 182 45 253 60 151 35 165 15 107 138 63 122 73 179 199 180 11 221 274 66 241 197 34 43 50 69 223 57 5 142 79 37 231 250 105 176 224 14 90 54 275 26 292 112 109 51 1 148 162 102 40 175 96 227 76 209 32 70 288 48 247 145 141 178 13 47 101 242 144 93 25 183 21 104 20 208 190 9 61 256 42 118 168 237 283 119 18 204 232 259 83 146 135 217 150 295 257 17 53 218 161 7 123 81 220 23 265 202 215 228 134 185 29 225 116 120 4 244 129 294 167 139 270 128 252 200 126 38 170 91 125 193 174 85 98 22 158 56 114 10 157 230 171 16 201 206 172 207 245 271 133 113 243 211 154 278 124 106 236 219 24 216 94 282 44 187 137 191 49 12 160 240 254 192 287 285 186 213 78 246 169 222 99 269 239 166 89 277 41 140 268 84 196 264 276 284 155 92 149 68 181 88 249 143 251 255 188 111 248 226 100 195 258 62 75 280 194 281 132 177 55 291 260 266 290 173 210 233 147 229 189 261 130 115 205 267 263 159 110 272 152 286 58 262 127 46 131 65 235 156 > 18 1 -0.57 12 0.06 13 0.06 14 0.57 15 0.57 16 0.6 17 0.6 18 0.69 2 -0.57 3 -0.57 35 0.37 36 0.37 4 -0.66 5 -0.66 6 -0.73 7 -0.73 8 0.3 9 0.3 > 7.6 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 5 4 8 10 12 14 rings 5 5 9 11 13 15 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 00027DF700000002 > 17.769 > 35.573 > 10498660 4 12035448350186855367 10968037 57 18060148626021590223 11137873 295 18336269028581290577 11552529 35 14188707767137825268 11715629 250 8718826487596824265 12173636 292 13334731315524485401 12346177 29 18058165038294106273 12363563 72 18201721755861241173 12553582 1 18334581196048326128 12596602 18 14261054489858251990 13103583 49 14548189688241527430 13583140 156 14117239403936855935 14123260 362 12396297071512135613 14251710 61 18343030994557979886 15239191 94 18272939327215563333 15342168 16 12035714389673362415 16752209 62 18338510833557769547 1798214 20 18409164407050064382 1798214 55 7853572409325333294 18186145 218 17894634759487885633 18915474 69 18335148566013503982 193927 3 18201449068450967270 20281475 54 18342463663859443833 20291156 8 18341338841888879790 20645477 70 18340202006974391157 20671657 53 18409168817886726564 21634736 98 18335426806747854730 21713013 43 18040719216229307135 21864079 5 12324504429696179439 22646028 28 18202846551887557727 23503958 8 17631462180614215538 235170 7 16732984275113126863 23559900 14 18411129268815680752 26353 1 17240204343419457572 27216 239 10015589402548654367 2838139 119 15358848754208576502 312425 83 16732981994569869726 339767 52 18338785763168156790 38570 142 13685150189961184042 49207404 50 10807935998110294437 4921388 177 16443356407203460651 633830 44 14346070884848660049 9709674 26 18335984280338450953 9882013 296 13758065346447834609 > 332.9 9.49 2.3 1.44 0.33 0.06 -0.01 5.17 -3.09 0.12 0.15 -0.09 0.22 0.35 > 678.812 > 193 > 2 5 10 $$$$