16190293 -OEChem-04192421113D 49 51 0 1 0 0 0 0 0999 V2000 1.6233 -1.6586 2.0398 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 2.8514 -0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 -1.0877 1.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 -1.5159 -0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 2.6342 0.3189 N 0 0 1 0 0 0 0 0 0 0 0 0 2.0818 1.5035 1.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 1.8961 -0.4545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 1.7010 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 3.4195 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 0.8434 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 3.5149 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 2.5270 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 0.2695 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 0.6360 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 -0.5264 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 -0.0148 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 1.1373 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -0.1599 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -0.7410 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -1.2343 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -2.0151 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.5287 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -3.1281 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 -2.6418 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -3.4415 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2174 -2.3808 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5167 -0.8590 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 0.9987 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 2.2462 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 4.0663 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 4.0686 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8663 4.0670 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7008 2.9862 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 4.2520 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 0.4150 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 1.0817 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 0.1429 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -0.1492 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3991 -0.3238 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -0.9143 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -3.7611 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -2.8857 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 -4.3079 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 -2.3489 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5485 -3.1076 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -2.6931 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3116 -1.6097 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4633 -0.3827 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 -0.1142 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 16190293 > 1.2 > 1 7 78 14 240 243 220 262 19 151 160 100 223 291 218 3 158 230 211 163 264 56 284 157 91 244 109 258 119 172 171 182 75 88 236 149 121 251 266 147 259 39 225 148 124 41 270 21 279 235 44 69 86 260 146 79 302 29 70 52 47 297 57 275 55 205 242 272 10 134 255 130 136 185 231 40 190 175 249 187 214 296 58 246 191 252 144 36 38 82 34 15 226 201 98 112 22 283 118 105 203 9 184 51 303 159 145 248 232 114 102 186 162 233 212 192 276 164 170 269 137 177 127 237 64 42 168 199 200 280 107 204 116 133 166 293 13 129 12 219 156 54 101 53 71 150 6 292 234 73 268 228 96 27 125 188 31 273 161 46 300 207 63 261 216 72 179 26 117 123 49 65 285 135 167 68 193 265 5 61 208 174 271 202 20 286 221 126 37 25 209 128 238 113 198 250 267 194 224 215 294 132 143 138 16 155 154 153 120 253 289 103 104 176 217 206 278 33 93 35 131 81 92 241 83 60 17 30 290 11 197 28 301 256 281 239 288 84 263 139 229 245 76 89 178 62 298 189 173 23 274 85 295 18 181 32 183 277 43 24 59 287 97 196 180 90 299 80 87 45 195 140 2 227 247 4 222 169 254 50 74 95 304 213 108 77 8 122 66 257 48 110 142 115 94 282 106 67 210 141 152 165 99 111 > 34 1 -0.18 10 -0.14 11 0.27 12 0.3 13 -0.15 14 -0.15 15 0.08 16 0.32 17 0.34 18 -0.15 19 0.08 2 -0.02 20 -0.14 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 3 -0.36 35 0.15 36 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.81 6 -0.57 7 -0.41 8 0.41 9 0.45 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 cation 3 6 7 17 cation 5 2 6 7 12 17 rings 6 10 13 14 15 18 19 rings 6 20 21 22 23 24 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00F70B5500000001 > 88.3252 > 35.526 > 108634 29 18260267439111554426 10928967 22 17988647324780291934 11595378 159 15913331299289784451 12156800 1 16618769004437161600 12553582 1 18192430762447585672 12596602 18 16629674201290161907 12623949 98 17466252011957301907 13150687 139 18044106872481236780 13402501 40 18115024224555360107 13533116 47 18343021142588668705 1361 2 18341887528731496471 13989917 61 18268994361707137343 14251757 17 17967521372756401497 14863182 85 18340477976510202308 15003188 105 18187635882613145946 15635459 17 18334852814112139026 15664445 248 17676491691292755436 16067689 134 17831855756053968093 17909252 39 18201162053578510598 1979834 28 18271799176807641122 19930381 70 18411695461548447303 20645477 70 18336537308864820317 20775530 9 18058439911984860198 21197605 99 17904482161878974195 21279426 13 18334847278880600053 21315759 227 18261105253796490278 21315764 371 17272835748366466194 21344244 181 18056778718104941468 23379529 103 17265827118371537790 23559900 14 18336817615789956669 238 59 18335702784393306032 345986 75 17632863027247985321 3737641 26 18130510734780347262 404807 14 18055644906626252543 4280585 95 17903910060088262058 445580 102 18335702783950259290 463206 1 18267855275827897327 5309563 4 18412823590263280583 9709674 26 18335416842075626952 > 524.97 11.15 4.52 1.71 8.91 1.93 -0.18 -7.57 1.81 -3.12 0.03 0.45 -1.12 1.68 > 1111.975 > 298.3 > 2 5 10 $$$$