3606260 -OEChem-04232404103D 47 48 0 1 0 0 0 0 0999 V2000 0.7790 -3.2163 -0.3454 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 2.1124 -0.9466 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -1.2958 -1.2652 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 -0.5395 -0.7092 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 -0.9206 2.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 0.7829 -0.4924 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2448 0.0003 -1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 0.0628 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 2.7978 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 2.9024 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 -0.2453 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 -0.2788 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -1.6190 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 -0.4428 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 0.6908 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5065 0.7647 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1788 -0.9054 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 -1.5051 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 -1.2179 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 -0.2962 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 1.8315 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 -1.4311 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 1.9682 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 0.8965 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 -0.1828 -2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 0.5050 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -2.0628 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 2.4176 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 2.7607 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 3.8570 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 3.9179 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 2.9897 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 2.5051 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 0.0147 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 -0.0545 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 0.3652 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0850 -1.1660 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -2.3712 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 -1.7323 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 -0.2540 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 2.4132 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 1.4710 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5158 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 -2.2493 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 2.0589 2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 1.9062 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 2.8787 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 36 1 0 0 0 0 5 12 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 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 17 2 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 3606260 > 0.8 > 1 151 203 269 170 125 264 74 302 103 175 39 268 65 156 307 31 120 280 45 266 243 191 174 124 11 252 167 300 305 182 271 53 177 111 38 239 263 241 230 169 297 285 234 205 204 96 93 57 216 242 257 308 231 10 162 284 44 139 32 144 176 92 89 286 289 278 288 235 219 274 140 72 126 293 2 114 173 113 298 100 245 145 229 143 240 159 279 272 244 90 287 117 61 267 115 292 56 226 194 50 209 116 248 220 294 134 138 270 168 213 122 94 17 283 260 208 37 141 281 106 232 172 184 67 214 309 247 301 225 28 166 161 142 237 261 303 129 136 217 206 246 42 150 164 262 201 295 282 276 183 133 131 68 273 250 251 249 223 258 236 55 35 121 192 290 18 137 171 43 132 88 153 119 200 299 62 15 275 127 87 190 199 256 48 58 296 207 75 36 154 83 222 196 109 228 259 224 186 189 86 69 202 66 227 211 306 84 27 179 59 22 210 185 215 14 79 54 20 73 148 178 80 102 233 78 71 304 12 181 197 24 104 97 91 193 49 180 95 112 158 107 101 118 76 130 165 21 291 218 147 41 98 77 160 70 163 6 60 238 8 265 105 188 221 149 9 123 16 63 26 157 40 212 5 128 7 277 4 25 198 51 81 29 110 195 155 3 99 46 64 33 108 30 82 52 146 47 34 187 85 152 23 135 253 254 19 13 255 > 32 1 -0.38 10 0.27 11 -0.15 12 0.16 13 0.5 14 0.12 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 0.16 2 -0.81 20 -0.15 21 0.14 22 -0.15 23 0.14 27 0.37 3 -0.73 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 44 0.15 5 -0.62 6 0.41 7 0.3 8 -0.14 9 0.27 > 7 > 7 1 1 acceptor 1 2 cation 1 3 donor 1 4 donor 1 5 acceptor 6 14 15 16 18 20 22 rings 6 5 8 11 12 17 19 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 003706F400000001 > 83.882 > 35.562 > 10 15 18263071258592918720 10366900 7 18259992547760415571 12236239 1 17060622209019209043 12403259 415 18342455920297010340 12403814 3 18272085011497877847 12596602 18 16877942767712606480 12633257 1 17988645250099603196 12892183 10 18113891637943541418 12895836 83 12967128332633936307 12930653 34 18337674088266617799 13402501 40 18410011035219187521 13583140 156 18267298733902449654 14081887 123 18113342994362873875 14178342 30 17969796180746788757 14251751 93 18341039740508973634 14341114 176 18410577296840268194 14341114 328 16988573419891169387 15188451 53 17168136879599222235 17349148 13 16805334287952355135 20261772 1 18412824720187767558 20600515 1 17167871876333690887 20626108 58 16227185884427447651 21033648 29 18271227362279519984 21304303 282 16663423535281137493 21756936 100 15554445180418592751 23557571 272 17968382238921484927 23559900 14 17969510299044429431 3187 122 18114177527756684469 392239 28 18410298046788940803 469060 322 18193253381913360079 474 4 17917992797773465054 5081480 168 16054936186466406044 5104073 3 18338509725878317872 960060 61 11891333166669840578 > 457.25 11.99 2.97 1.54 3.74 0.68 0.27 -0.68 5.35 0.17 -0.55 -1.2 0.2 2.19 > 943.4 > 265.7 > 2 5 10 $$$$