2719 -OEChem-04262417013D 48 49 0 1 0 0 0 0 0999 V2000 5.6865 1.6202 1.4891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 1.1166 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 -1.8990 0.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 0.6111 -2.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -1.5882 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 -1.0080 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -2.5616 -0.2376 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7816 0.0041 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -3.7668 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 1.7991 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 2.0603 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -1.0680 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 -0.4264 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 2.9196 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8132 1.3723 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -0.8402 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 0.4068 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -0.6173 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -0.0082 -2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 1.0249 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 0.0133 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 0.8352 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 -0.7804 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 -2.1112 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -0.6068 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 -1.8198 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 -2.9675 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 -0.5438 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 0.3494 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -1.9839 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 -4.5083 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -4.2531 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 -3.5055 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 2.1950 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.1280 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 2.5538 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 2.8414 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 2.5869 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 3.7965 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 3.2570 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6178 0.7465 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2926 0.7651 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5486 2.1285 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -1.2833 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -1.2511 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 0.1916 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 1.6716 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 -0.1462 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 17 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 M END > 2719 > 0.8 > 2 120 121 189 185 119 279 323 41 293 125 89 308 319 292 260 159 136 104 24 33 263 287 58 139 207 283 231 85 142 138 197 324 148 137 66 291 238 211 17 101 193 169 91 165 64 164 257 56 268 270 32 6 67 224 49 190 191 255 178 133 202 97 10 205 35 29 52 251 176 130 15 183 147 212 18 40 60 182 254 84 47 37 78 160 113 141 75 140 4 156 110 135 196 108 83 188 19 13 155 296 318 235 96 88 241 266 290 1 62 61 55 310 262 282 8 74 201 77 162 168 179 295 90 322 150 210 23 246 229 184 256 217 9 274 152 27 303 271 82 236 247 240 225 34 20 284 175 127 281 320 158 14 123 93 316 272 239 126 131 118 69 81 307 109 220 163 321 44 216 223 194 213 26 203 98 234 132 145 228 171 105 73 289 232 301 3 161 300 57 253 209 124 252 258 11 134 31 195 312 153 244 298 43 38 100 242 177 313 286 39 87 94 54 122 86 180 71 103 200 299 114 305 297 70 53 215 50 277 186 259 48 111 302 128 173 280 28 306 314 264 157 230 92 181 199 95 218 12 167 227 72 63 79 143 7 76 198 304 170 214 149 237 245 68 102 276 5 204 59 144 187 317 309 315 269 51 267 222 112 233 219 65 249 146 46 16 106 261 115 250 22 248 151 172 273 174 80 99 208 243 206 21 45 192 25 221 275 30 166 117 226 107 294 285 116 42 278 129 154 36 265 288 311 > 22 1 -0.18 10 0.27 11 0.27 12 0.1 16 -0.15 17 0.31 18 -0.15 19 0.16 2 -0.81 20 -0.15 21 -0.15 22 0.18 3 -0.87 30 0.4 4 -0.62 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 7 0.37 8 0.27 > 8 > 6 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 6 13 17 18 20 21 22 rings 6 4 12 13 16 17 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 00000A9F00000002 > 60.0605 > 30.477 > 10498660 4 18340218410008213429 11370993 70 18263078817170811233 11640471 11 17750532804274918423 11725454 13 17704064110238610494 11796584 16 10810990399222569928 12596602 18 17530970236629664784 12633257 1 18408597076262078232 12788726 201 17681010783204928331 12969540 114 15840993394580509200 13009979 54 17751644492573211762 13103583 49 16226049993751162353 13402501 40 18131346427472917201 13583140 156 17773875471173258554 13965767 371 17968653804986663325 14178342 30 18188776183587861242 14251764 30 10159398986437888341 14739800 52 17903923601962430116 14957384 54 18335702775307693960 15209294 21 18261385693955036714 15527383 91 15646774479027721868 20511986 3 17531237404986130333 20715895 44 17315630696063675125 20739085 24 16660649570465340326 21304303 282 18269255994034985767 21427221 339 17821452369618904238 22749437 52 18044103358627729861 23557571 272 18128837389208982311 23559900 14 18267322957391242847 238 59 15985102994413276482 2838139 119 17632003204701841408 341906 21 18410862078783651741 3797600 57 16738946974115389955 427121 178 18270685255369466397 484985 159 13841362032423437944 7064713 232 18261395499054598253 9981440 41 18261959553315463387 > 439.68 10.27 3.1 1.88 0.43 1.47 -1.01 -8.29 3.88 3.31 0.55 -1.82 0.04 0.77 > 897.579 > 255.7 > 2 5 10 $$$$