56729185 -OEChem-05102411513D 50 53 0 1 0 0 0 0 0999 V2000 3.3622 2.9838 -1.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -1.4514 0.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 0.3432 0.5666 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 2.4830 -0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 2.1339 0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 -2.3151 1.3196 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1538 -2.8248 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -0.1022 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 0.6795 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 -3.4383 2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 2.0058 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 -3.0761 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 -3.0432 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 1.6259 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1537 0.1913 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 2.8189 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 -3.5456 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 -3.5128 -2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2039 1.0258 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9391 2.3410 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 1.5567 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -3.7640 -2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 1.9920 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 0.5404 1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 1.4110 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 -0.0407 1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 0.3946 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 2.5877 -2.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 -1.7595 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7963 -1.8988 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -4.0557 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -4.0975 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9209 -3.0323 3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -2.9126 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -2.8791 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4101 -0.8228 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 3.8523 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -3.7414 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -3.6874 -3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 3.0569 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 0.6539 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7533 2.9992 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -4.1306 -3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 0.2040 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 1.7457 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -0.8249 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 -0.0562 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 3.4888 -3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 2.0491 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 1.9619 -2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 11 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 56729185 > 0.8 > 1 287 46 122 316 338 194 162 139 344 261 155 272 267 82 189 213 64 308 109 337 265 310 314 302 254 129 288 309 230 339 196 227 293 75 133 173 330 290 187 32 205 271 199 144 42 285 305 202 326 171 260 45 180 14 88 37 209 13 201 192 221 151 166 148 331 92 283 270 343 39 68 94 264 298 149 281 332 190 188 76 249 164 138 219 131 55 328 231 278 21 103 263 333 120 232 223 93 248 282 27 253 134 174 87 104 247 226 321 198 156 53 334 286 86 141 336 80 274 184 319 329 11 335 112 66 110 117 183 259 233 176 193 220 126 279 70 327 214 90 325 304 47 251 204 28 48 292 186 118 228 97 216 150 44 172 238 258 167 52 157 132 206 108 175 179 29 153 301 33 275 146 127 212 130 49 60 268 59 114 23 218 257 224 35 128 341 67 69 62 17 225 345 121 147 101 107 168 79 311 266 273 306 119 299 289 244 256 200 136 241 181 125 105 56 177 84 296 3 324 252 315 243 123 159 246 191 317 15 222 346 313 217 203 43 269 208 72 195 65 85 297 210 280 95 63 185 26 342 250 31 320 9 71 211 340 25 140 235 234 182 96 111 312 73 169 78 18 239 303 98 163 262 61 8 77 20 323 322 58 215 54 57 116 154 277 276 10 143 207 7 50 295 152 178 255 245 24 100 4 30 12 307 158 74 170 237 41 115 135 106 236 197 22 124 318 160 161 284 145 16 5 91 83 300 165 113 294 291 242 229 89 34 36 240 6 51 19 99 38 142 2 40 81 102 137 > 41 1 -0.36 11 0.31 12 -0.15 13 -0.15 14 0.72 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 0.1 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.62 30 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.6 6 0.51 7 -0.14 8 0.41 > 6 > 8 1 1 acceptor 1 2 donor 1 5 donor 4 3 4 5 14 cation 6 21 23 24 25 26 27 rings 6 3 4 8 9 11 14 rings 6 7 12 13 17 18 22 rings 6 9 11 15 16 19 20 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 03619E6100000001 > 113.9607 > 40.629 > 10616163 171 18189900988240301856 107951 10 18187087264823121306 10871710 139 17906732853722497886 11524674 6 18131056131360737114 12160290 23 18054235598173102562 12553582 1 17328585532381331434 12788726 201 17979067515868394119 13004483 165 17621300768812172499 133893 2 17983315745398656129 13402501 40 18195807358768206826 13642711 20 17538257580723693663 13726171 33 17903391377688118452 14114206 34 17326902180079154990 14725015 67 17760355605567797234 15403338 16 17316463025801451466 15664445 248 17621315737348276823 15775530 1 18193022403152576147 16752209 62 18125714845053287570 18681886 176 18410004456068619584 20028762 73 18128530660626301103 20567600 347 18341888559216880487 20642791 239 17398971379055828057 20642791 35 17763180237996453817 21344244 246 18271795784058154303 21781055 127 18129678404378777976 22907989 373 17901944467661306039 23559900 14 18267589000603258156 23598288 3 18046065123362684050 26353 1 16902138881948263983 3027735 51 17773589623244783247 3298306 158 18412549794661669494 338550 245 18411130338383317742 3411729 13 18267017255247911001 35225 105 18199189679514329908 352729 6 18409735087855168752 38695281 34 18272359842075928439 4017518 198 18202279187710557238 4280585 95 17403449680909275731 46194498 28 18054781785765790943 5265222 85 18339367482608878412 532947 4 18268710502653220677 59755656 215 18409160022695537599 6287921 2 17843673362224990763 > 550.43 8.48 5.69 1.87 3.1 4.95 -0.52 -9.01 0.22 -1.47 -2.63 -1.41 1.43 0.75 > 1206.398 > 294.4 > 2 5 10 $$$$