123727 -OEChem-04192402443D 48 49 0 1 0 0 0 0 0999 V2000 -3.6659 0.6546 1.4502 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.4984 -1.0354 -0.9525 P 0 0 1 0 0 0 0 0 0 0 0 0 1.0903 2.1547 0.9815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 3.7533 -1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 1.7078 -2.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 1.6556 0.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 1.1730 -1.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 -0.7125 0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.2617 2.9648 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0576 1.1997 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 -2.4678 -1.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0636 -1.3884 -1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 0.0504 -1.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 0.6169 0.2404 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -0.7411 0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 -2.7022 1.3603 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -4.0920 -0.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 2.4251 -0.9998 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9631 1.4736 -1.2846 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2595 2.3820 0.5201 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9095 1.7639 -0.1325 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1365 1.2532 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -0.2910 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 0.3870 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -1.3820 1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 -1.5872 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 -2.5385 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 -3.9746 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 2.1623 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 0.4393 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5934 3.3404 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 2.5970 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 0.3257 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 1.0492 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 4.3319 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 1.1229 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -0.1144 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -2.0984 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 -0.2413 3.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -3.3775 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7901 -2.8825 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 -2.2070 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 -1.8656 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 -4.6375 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 -4.3070 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4747 -2.0697 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -3.8083 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -5.0695 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 35 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 22 1 0 0 0 0 7 24 2 0 0 0 0 9 39 1 0 0 0 0 11 27 1 0 0 0 0 12 46 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 15 26 2 0 0 0 0 16 26 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 28 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 123727 > 1 > 1 57 103 115 52 21 209 276 293 265 217 220 117 254 137 190 284 179 125 122 85 136 106 91 182 237 208 127 290 64 219 197 198 128 285 279 60 101 186 155 153 191 248 267 78 164 69 178 269 184 156 96 199 171 63 233 258 288 268 166 260 147 222 133 266 193 93 274 121 180 229 138 83 216 194 253 244 235 32 249 231 146 84 168 43 94 42 247 200 26 278 76 211 87 239 243 92 151 277 119 134 234 129 250 95 124 228 202 126 61 89 281 292 88 295 141 175 82 148 283 255 177 236 256 251 73 226 123 97 225 183 189 50 223 48 71 241 41 30 68 273 238 135 51 159 291 108 72 99 75 263 45 195 196 227 152 282 70 174 105 142 114 139 144 39 261 77 40 232 272 264 296 6 154 104 116 240 110 204 161 262 176 113 188 259 271 81 289 294 140 38 80 13 150 167 275 162 100 143 47 74 169 187 5 56 206 44 287 213 280 118 22 203 98 112 29 163 27 109 170 33 37 90 54 242 67 111 192 131 53 2 214 15 49 145 130 59 8 212 207 58 149 245 16 252 9 221 157 270 132 215 3 218 120 257 185 230 55 158 246 107 205 201 181 19 210 34 160 36 31 286 86 12 7 102 165 11 65 25 14 20 18 172 62 35 173 17 46 79 23 28 24 224 10 4 66 > 38 1 1.51 10 -0.7 11 -0.55 12 -0.77 13 -0.7 14 -0.47 15 -0.66 16 -0.85 17 -0.99 18 0.28 19 0.28 2 1.51 20 0.28 21 0.58 22 0.28 23 -0.04 24 0.84 25 -0.14 26 0.49 27 0.28 28 0.27 3 -0.56 35 0.4 36 0.4 37 0.15 38 0.15 39 0.5 4 -0.68 40 0.4 41 0.4 46 0.5 47 0.36 48 0.36 5 -0.68 6 -0.55 7 -0.57 8 -0.54 9 -0.77 > 10 > 16 1 10 acceptor 1 12 acceptor 1 13 acceptor 1 15 donor 1 16 donor 1 17 cation 1 17 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 9 acceptor 5 3 18 19 20 21 rings 6 14 15 23 24 25 26 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0001E34F00000001 > 25.7936 > 81.282 > 114674 6 15605665234136037359 11513181 2 17704078356360783062 11578080 2 18267562715425473616 12156800 1 15433998999287400165 12422481 6 18050292470398099123 12553582 1 18260265244098163120 12633257 1 17846217722188652744 12788726 201 17486790837734780113 14251757 17 15936403442401916396 14840074 17 18335713706083637422 15537594 2 18335151885806932912 16120349 306 18272079457615320843 17357779 13 17458061547545842624 19930381 70 15458169365209662165 20261772 1 18339645538369251898 20600515 1 18130233747580659484 20764821 26 17908698436995056742 20775530 9 17908693274270235143 3027735 51 17981861096031634999 3052486 1 18201174220440002342 445580 8 18339085890976863459 46194498 28 16009609004141815973 602551 16 17989204837478623882 7064713 232 18059574629153606747 > 499.44 9.25 4.35 2.05 0.48 2.92 -0.26 3.39 -2.4 0.18 1.72 -1.05 -0.46 -2.94 > 997.033 > 296.6 > 2 5 10 $$$$