90455046 -OEChem-09272321143D 57 61 0 0 0 0 0 0 0999 V2000 6.6170 0.5077 -1.0399 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9256 -3.2749 0.3868 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 -4.0564 0.3897 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 -2.9668 -1.3490 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 0.4316 1.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 1.5498 0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 2.9931 -0.8066 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8537 -1.0059 -1.5236 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 2.6171 -1.8043 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1799 0.1305 -1.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 2.3184 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 1.9997 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 2.0146 2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.6035 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 0.6175 2.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 -0.8849 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2722 -0.9408 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 1.8898 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 -0.3512 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -1.5915 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6227 -0.4217 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 1.1030 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 -1.0802 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4258 -1.6739 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4129 0.3406 2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9527 0.0499 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 1.5278 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 -0.0921 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6856 -0.3246 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -0.5213 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0252 3.2856 -1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 -1.7057 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 -3.0141 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0579 -0.0741 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 3.3889 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 2.0866 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 2.7424 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 2.7599 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 2.1089 3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 0.5024 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.1597 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 -0.1532 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 0.5167 3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -1.1520 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -1.6744 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 0.6987 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 -2.0481 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 -2.1806 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 -0.3538 3.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 1.1889 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3945 0.7430 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3351 0.6045 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -0.6147 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1248 -1.3988 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 4.1760 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6307 -1.7768 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7647 -1.6031 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 46 1 0 0 0 0 7 18 1 0 0 0 0 7 31 2 0 0 0 0 8 23 1 0 0 0 0 8 29 1 0 0 0 0 8 54 1 0 0 0 0 9 27 2 0 0 0 0 9 31 1 0 0 0 0 10 34 3 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 24 2 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 90455046 > 1 > 1 151 252 265 294 115 327 109 283 254 299 185 304 222 246 169 18 203 315 26 152 146 243 155 64 77 275 63 267 104 210 154 80 20 162 284 289 149 307 241 194 286 182 195 245 5 160 242 308 240 4 256 107 83 106 287 150 179 116 278 130 41 76 237 317 273 231 68 319 192 67 226 90 136 282 247 165 229 301 32 197 298 156 129 259 238 17 15 72 305 59 206 250 126 62 166 167 211 133 234 186 163 114 74 50 217 147 322 297 227 309 35 261 244 6 87 269 36 215 98 198 94 292 40 209 16 311 99 306 113 110 57 264 157 213 93 279 100 161 221 291 183 268 125 230 23 181 135 91 101 3 310 21 174 303 47 281 295 228 29 170 86 69 302 296 225 144 188 220 318 258 271 324 262 270 2 216 65 49 248 300 78 175 19 39 224 118 191 204 108 97 176 260 190 312 92 131 153 122 139 164 214 276 140 38 132 31 54 70 172 313 103 96 123 12 61 128 13 9 43 272 51 208 288 145 187 33 199 142 119 253 323 325 180 37 326 316 171 202 168 127 84 193 196 263 141 82 44 158 45 219 285 205 173 73 233 212 105 55 7 148 239 8 201 10 277 320 249 143 189 236 232 46 293 112 121 274 177 290 56 235 53 11 85 218 79 28 117 48 14 60 102 223 207 24 178 255 257 52 34 42 88 95 111 200 251 134 138 266 58 159 27 314 75 137 184 89 25 71 66 81 280 30 321 124 22 120 > 37 1 -0.08 10 -0.56 11 0.37 14 0.27 15 0.27 16 0.41 17 -0.14 18 0.41 19 -0.14 2 -0.34 20 -0.15 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 0.3 28 -0.15 29 -0.13 3 -0.34 30 -0.14 31 0.47 32 0.18 33 1.02 34 0.54 4 -0.34 46 0.4 47 0.15 48 0.15 5 -0.81 52 0.15 53 0.15 54 0.27 55 0.15 6 -0.87 7 -0.62 8 0.03 9 -0.57 > 7.2 > 13 1 10 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 cation 1 8 donor 1 9 acceptor 3 7 9 31 cation 5 1 22 27 28 30 rings 5 8 21 23 26 29 rings 6 17 19 20 21 23 24 rings 6 5 11 12 13 14 15 rings 6 7 9 18 22 27 31 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 05643C0600000001 > 60.6757 > 66.145 > 10554248 39 18259989309386625597 10622 236 18338520721284680810 10670039 82 18273214202178604545 11374522 175 18261950726678453187 12144600 37 18114748256681894803 13761468 95 18264486188467175701 13947947 73 18114453487978984630 14114211 68 14273731820298216752 14537116 161 14562528483593003694 14747281 78 16877659045803310585 15082195 135 17822019756780718292 15119646 104 18342461430523812162 15183329 4 18059862804859670717 15188451 53 16200159810758650281 15320294 125 17703500039314498398 18393751 57 9367348132863787113 19301676 85 18335425621232731386 19304671 126 17313384573315877436 19841028 212 18413103949213912050 21033648 29 15937250165282346856 21133410 58 18333447660091233386 21716022 299 16010689652864163896 21781055 127 17275113795928343939 23524908 199 18335413552964095973 23559900 14 16915654998944166433 23569943 247 18340485578386370299 3004659 81 17774170118429660860 3383291 50 15841275952110642183 3711267 37 13623527940032835479 3882209 13 17099156647758626258 397830 11 11671791459390463169 439807 62 18411134727602458934 474113 269 17988361477241490911 5085150 59 16702304564057019327 5223283 242 17167860846852490732 57035037 87 14273745101676486772 57816373 69 17987809506047209350 5951187 136 14418427632819244670 59682541 35 11815893483807924397 59682541 52 18260551143044208052 6201320 221 18200303312889794815 6636798 310 17488457478456956706 96874 4 18202278083249905194 9689198 14 16660641882526945845 > 651.85 26.49 3.46 1.85 29.98 1.65 0.58 12.67 -11.59 -10.51 -0.68 1 -0.71 -2.6 > 1419.421 > 359.4 > 2 5 10 $$$$