44410712 -OEChem-04232410343D 45 48 0 0 0 0 0 0 0999 V2000 0.8812 -2.0602 -2.5726 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 1.0385 2.3128 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 1.8576 0.3947 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 3.0370 1.7135 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 2.2037 -1.5237 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 1.6854 -1.0042 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 3.3629 -0.0211 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -3.5893 0.6082 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 1.1838 1.6371 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 -2.2468 1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 2.8425 -0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 -2.3994 3.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 1.1660 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 -0.2195 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 1.7831 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 2.1147 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 -0.4583 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 -1.2771 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 -1.7546 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -0.5825 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 -2.5735 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 -2.8122 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 -0.1466 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 -1.6175 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 -1.4900 -1.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -2.0790 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 0.0001 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 -0.4519 -2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 0.9009 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -0.7665 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 -1.8609 2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6920 0.9744 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 2.0610 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 2.1741 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 0.3596 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 -1.1374 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 1.1207 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 -3.8292 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -2.8930 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 0.8206 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 0.0237 -3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2825 -0.4909 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7342 0.2471 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9236 2.4648 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0399 2.6713 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 24 1 0 0 0 0 10 31 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 31 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 22 38 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 39 1 0 0 0 0 27 28 2 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 31 1 0 0 0 0 30 42 1 0 0 0 0 32 34 2 0 0 0 0 32 43 1 0 0 0 0 33 44 1 0 0 0 0 34 45 1 0 0 0 0 M END > 44410712 > 0.8 > 2 339 291 319 343 130 191 225 294 243 119 257 190 284 93 298 79 205 314 167 13 292 283 198 304 321 231 288 216 301 341 90 351 196 209 203 251 239 307 345 282 208 246 31 335 270 242 70 299 261 223 64 303 62 262 290 317 295 327 115 266 297 249 250 338 336 63 96 300 256 161 66 23 206 302 87 273 312 326 316 344 163 199 182 238 269 349 265 145 15 277 142 276 281 49 340 346 263 244 211 200 322 170 54 210 271 184 24 102 25 227 214 308 348 57 279 309 289 195 123 114 103 120 92 144 95 43 259 305 254 193 333 107 91 55 221 229 232 323 240 60 334 88 143 245 226 147 324 128 241 306 28 264 204 224 234 89 76 118 116 286 293 267 165 132 164 237 20 151 85 350 287 342 42 278 280 177 352 154 347 296 233 129 207 121 183 201 173 81 268 113 181 220 329 248 260 106 33 275 274 98 230 65 325 27 71 100 122 258 104 253 155 153 219 59 74 228 171 50 111 337 157 41 6 146 311 218 17 135 313 110 40 149 136 215 180 188 235 202 212 320 152 26 315 141 236 174 83 48 68 16 310 194 247 140 189 255 61 37 318 97 168 38 58 175 148 22 330 160 109 176 139 134 166 172 332 35 158 94 99 137 30 47 10 80 52 272 197 29 69 222 21 169 159 186 150 125 217 7 12 84 331 131 156 162 185 112 252 5 101 179 46 105 4 213 108 3 117 328 78 285 36 19 51 56 138 126 133 77 18 11 8 178 9 82 45 67 72 187 86 127 32 1 75 73 124 44 192 53 34 39 14 > 45 1 -0.2 10 -0.23 11 -0.28 12 -0.57 13 0.42 14 -0.14 15 1.02 16 1.02 17 -0.15 18 -0.15 19 0.1 2 -0.34 20 0.03 21 0.19 22 -0.15 23 0.02 24 0.08 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.05 3 -0.34 30 -0.14 31 0.71 32 -0.15 33 -0.01 34 -0.01 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.34 6 -0.34 7 -0.34 8 -0.19 9 -0.68 > 6 > 8 1 11 acceptor 1 12 acceptor 1 9 acceptor 1 9 donor 5 11 29 32 33 34 rings 6 10 20 23 24 30 31 rings 6 14 17 18 19 21 22 rings 6 20 24 25 26 27 28 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A5A75800000002 > 90.1714 > 40.625 > 10369192 42 17826804925826061356 10674148 151 15286500717128792342 10763959 59 18058736779913487030 10811444 77 18200021838260951021 11045977 3 18261396594466424575 11135609 12 18260820459316559816 11370993 144 18259984864269599343 11456790 92 17974854965269309377 11578080 2 18187659006510968847 12128747 34 18262239924132163423 12166972 35 16844723106437840287 12422481 6 18340188779239880920 12633257 1 17604416487846000540 13150687 139 9293846949443191634 13402501 40 18340764819805591005 13583140 156 18270406117277263243 13878862 14 18268688559581312989 14251764 38 18199755739309552621 14705955 166 17970338218452374245 14790565 3 17978792638568767572 14950920 106 17604698010294289600 14951699 99 18041292039996155013 151778 21 18340207504912377046 15238133 3 18272081700268159102 15419009 47 13108756348119684096 15848702 68 18202280286641649966 17868525 174 18337388223881069690 19304152 47 17905603659496676968 20554085 129 17604705536016170613 20715895 44 17773311232607718445 21033648 29 18260836981971331691 21475661 188 18411980226633156295 21641784 216 15195284171794402675 22122407 14 18201160962340111665 22223350 30 17822870697128369019 23559900 14 17896056372394423127 2838139 119 18128246793384623901 3044373 193 18201159841644155263 392239 28 15575547128086108044 44880168 125 16371564774589345907 474 4 17632574924931307399 5081480 168 16842516438234862948 5252454 2 17914622893296935298 57724786 102 18409163303443942852 6086070 43 17917987304188118196 6371380 46 17896882054213667303 6609424 69 15976164970345021521 77296 10 18201990046053602087 > 629.16 13.91 3.9 2.3 10.6 0.93 -0.52 7.88 -0.9 -3.35 -0.53 1.35 -0.98 2.33 > 1392.497 > 342.9 > 2 5 10 $$$$