3358749 -OEChem-04182423413D 50 52 0 1 0 0 0 0 0999 V2000 -2.8851 -0.3588 1.2518 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0713 1.8651 -0.0975 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 2.8250 -0.1068 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8653 1.8891 1.7117 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 -0.2106 2.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 -0.9612 1.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -3.4716 -0.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 -1.1672 0.1970 N 0 0 1 0 0 0 0 0 0 0 0 0 0.9452 -1.3361 0.3995 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -2.3980 0.7301 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0024 -3.6416 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 -3.7512 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 -1.2663 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 -2.4576 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 -2.4813 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 1.2243 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1346 1.7215 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 1.9482 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -1.0508 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 2.9740 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 3.2007 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 3.7136 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 0.1535 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 -1.9823 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 0.4345 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 5.0532 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -1.7014 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 -0.4930 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 1.7262 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 -2.3083 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 -4.5516 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -3.6093 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 -3.9911 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 -4.5797 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -1.3686 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -0.3521 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0995 -2.3227 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 -2.5406 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 -0.6081 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 1.1666 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 1.5621 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 3.3639 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 3.7683 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 0.8772 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 -2.9367 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 5.8321 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 5.1038 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 5.2676 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -2.4229 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8873 -0.2924 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 3358749 > 0.8 > 2 125 71 79 324 205 221 159 201 292 230 317 47 109 295 46 154 284 272 107 127 214 142 209 243 232 137 290 321 239 280 248 140 76 7 219 73 206 82 169 173 174 110 185 189 259 166 296 168 162 210 271 204 161 178 228 264 95 77 111 299 223 218 151 4 310 266 186 251 269 212 138 53 44 252 97 123 96 274 177 38 270 301 182 163 188 50 268 263 196 27 48 199 25 282 148 158 165 224 181 64 316 304 179 250 193 156 275 54 226 315 260 70 215 202 207 319 238 289 91 55 21 49 309 89 283 104 261 203 170 99 254 35 113 281 101 311 37 17 184 253 307 139 92 118 211 88 244 157 146 323 114 194 105 42 258 66 227 108 240 75 78 183 176 68 93 67 155 152 314 190 303 103 229 120 72 57 213 298 265 241 246 94 153 98 180 134 129 116 81 195 128 231 43 325 22 5 100 164 58 31 115 59 33 41 136 9 293 61 6 216 276 235 23 236 69 34 233 29 192 147 300 124 302 267 160 167 112 297 306 133 102 36 122 87 132 10 141 320 326 56 60 143 130 135 18 144 247 262 121 257 40 63 242 198 85 305 322 237 74 294 28 222 175 84 3 285 45 86 16 279 12 225 273 234 131 249 149 171 291 255 278 13 80 172 200 106 220 286 20 208 187 256 65 308 117 245 51 8 287 30 119 90 24 26 62 11 312 288 313 318 15 191 39 32 19 83 197 150 126 52 145 277 217 1 14 > 35 1 1.45 10 0.42 13 0.36 15 0.57 16 -0.01 17 -0.15 18 -0.15 19 0.12 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.14 26 0.14 27 -0.15 28 -0.15 29 1.16 3 -0.34 39 0.37 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.57 8 -0.85 9 -0.55 > 7.2 > 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 16 17 18 20 21 22 rings 6 19 23 24 25 27 28 rings 6 8 10 11 12 13 14 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0033401D00000002 > 62.0474 > 35.54 > 10439779 11 17543899114713961560 10670039 82 18123766502571285732 10871710 139 18411133671520707791 10937287 8 18193550082527957661 11014199 57 18048322437581957462 11045515 52 18054220201196069607 11595378 159 18114173177276034402 12107183 9 18118104898156489834 12788726 201 18265596823342043835 1361 2 18265606594530273349 13944108 23 16966892940266903996 14468879 13 18189060806669416705 15082195 135 17617071639877371229 15961568 22 17906173202652132772 16067690 210 17970053659789196720 18681886 176 17619054037134217555 21033648 144 18272094919882363478 21033648 29 18339358544270434048 21049683 118 16158227513247877065 21388113 180 18338517413400701092 21716022 299 14178849829251079926 21860390 5 16898764992364861935 21864079 5 18408882915131010826 21927370 108 17975989974438907027 23227448 37 18413672421872062719 23559900 14 17473252177151931961 238 59 17838331878955115883 26353 1 17554857208643188287 2838139 119 18119524332859401053 3298306 158 18121495744043981189 376196 1 17755579339872801465 469060 322 18050021178905476699 508706 21 18411415150734441272 6036956 94 17971475345340873469 6608658 132 17836371819327291428 7288768 16 17894634708243852691 7808743 9 18409727378800147104 9981440 41 18044942273077651483 > 551.26 10.98 6.02 1.37 13.67 1.92 0.34 9.31 -0.73 -5.37 -1.99 -0.72 -0.17 1.96 > 1167.593 > 311.2 > 2 5 10 $$$$