70362567 -OEChem-04252400113D 38 39 0 1 0 0 0 0 0999 V2000 2.9130 -0.3453 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 3.1151 0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 -2.9143 -0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 1.9438 -1.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 3.0347 0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -2.2046 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 0.8101 0.4689 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0258 -1.3721 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 -1.1602 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -1.9839 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 -0.6551 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 -3.4608 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 -2.6283 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 -3.6726 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 1.0149 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 -0.0602 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -0.0098 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 1.9945 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 1.1796 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 1.2299 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 1.8247 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 4.3199 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 0.7034 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 -0.1827 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -4.2858 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -2.7986 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 1.8769 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 0.1269 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 1.1754 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 -4.6503 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -0.5536 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 -0.4630 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 1.6376 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0847 1.7224 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 5.1334 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 4.2227 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 4.5535 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 3.3340 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 10 2 0 0 0 0 4 18 2 0 0 0 0 5 21 1 0 0 0 0 5 38 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 30 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 70362567 > 0.8 > 1 143 283 316 228 131 311 202 72 3 43 236 169 298 138 130 117 205 310 189 262 64 124 104 180 288 17 198 140 183 129 261 197 270 287 273 63 9 73 200 240 279 196 84 15 141 269 71 118 309 313 151 111 185 227 173 53 33 203 292 294 4 29 74 105 168 112 145 304 239 191 165 57 148 234 52 305 95 181 201 178 217 78 126 250 193 32 36 144 187 179 249 225 47 229 91 39 290 137 164 134 280 26 48 153 109 65 259 204 139 7 81 272 10 80 253 174 23 152 224 299 44 232 103 257 69 216 149 156 38 85 98 24 45 67 276 58 76 35 176 278 268 254 160 147 120 133 314 51 291 306 163 99 192 242 289 125 260 186 218 94 274 307 212 208 61 88 246 16 211 301 302 155 171 89 199 62 107 221 70 116 286 248 312 282 106 182 102 119 60 66 110 322 213 245 266 190 21 184 79 252 255 295 222 59 159 265 233 146 264 40 206 281 235 188 154 18 113 166 115 175 308 256 56 123 226 275 207 75 68 315 92 132 6 37 20 219 247 50 177 150 93 167 13 244 8 300 114 86 210 209 30 172 251 170 27 320 83 162 263 194 128 11 108 195 55 158 12 317 241 277 77 127 267 31 321 14 271 136 122 157 161 230 223 42 237 100 319 220 22 318 87 49 2 231 96 297 5 284 82 28 238 296 25 54 121 97 41 19 258 243 34 142 293 46 90 214 215 101 135 285 303 > 30 1 -0.36 10 0.4 11 0.09 12 -0.15 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.66 19 -0.15 2 -0.43 20 -0.15 21 0.08 22 0.28 24 0.15 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.45 4 -0.57 5 -0.53 6 0.09 7 0.34 8 0.08 9 -0.15 > 6 > 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 11 16 17 19 20 21 rings 6 6 8 9 12 13 14 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0431A5C700000001 > 69.7755 > 30.454 > 100830 39 17402329773247611416 10498660 4 17329431060986189564 11370993 70 18339630256612043600 11578080 2 15608145066553378739 11640471 11 17916582021265023571 11725454 13 16880440780742420711 12156800 1 14310991219889084912 12403259 327 16443343148296649897 12403260 363 18194384818149305486 12539773 59 17703784804431621461 12788726 201 17834960050154149471 13122387 1 18267869569326480005 13134695 92 17830174597572451195 13583140 156 17676479524029713531 13965767 371 18191566610991347176 14178342 30 18339912796845872586 14466204 15 18337377310743314336 14790565 3 18335708260809515540 15003188 8 18266442253088957464 151778 21 18263384562728526521 15420108 30 18127385926987724106 17980427 23 17556549098760093794 19930381 70 18409165524274687889 20510252 161 17907299110521123295 20567600 299 17837484155337600545 20621476 13 18263918830869057925 20715895 44 18045472439572245127 21041028 32 17326332121580915691 21665062 11 18050010991084417611 21860390 5 18055352440125923519 22749437 52 18340761662682816376 23558518 356 18410853304129289731 350125 39 18337401546511074930 469060 322 16531177974210675928 474 4 18410288078005965411 5048184 11 18338527429185333460 5939293 188 18195809561564086310 6328613 192 18337105778990998768 7832392 63 18340204094429002966 9981440 41 18266443490018466162 > 423.4 7.05 5.34 1.13 2.9 1.1 -0.04 4.93 -0.79 -2.95 0.22 0.25 0.44 -0.94 > 902.53 > 236.1 > 2 5 10 $$$$