3223531 -OEChem-05102411213D 62 66 0 1 0 0 0 0 0999 V2000 -0.7889 3.6753 0.2361 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 -1.8836 -0.4273 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 4.5368 -0.9379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 4.2653 1.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4306 0.2191 -0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 2.6297 0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9766 -1.6035 -0.4389 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 0.4579 0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 0.3977 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 0.9738 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 1.4703 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 1.5854 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 2.0723 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -3.2269 0.5630 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5076 -4.3011 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 -2.1611 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 -3.6720 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 -2.5903 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -0.2148 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -3.8555 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0999 2.5325 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 -0.2506 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 0.7101 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 2.2065 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 1.9458 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6421 1.2938 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 1.0331 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -1.7294 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 -0.3984 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -2.7152 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 -0.0444 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0110 -2.3381 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3415 -1.0206 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -0.3964 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 0.1879 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 1.7412 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 2.2668 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 1.0371 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 0.7940 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 2.0292 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 1.3031 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 2.8638 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4868 -2.7418 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 -4.8753 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 -5.0111 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 -1.3830 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -2.5954 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0707 -3.2320 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6630 -4.4460 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0301 -2.1126 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 -3.0270 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -4.3538 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 -4.5987 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -3.0937 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 2.6478 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 2.1824 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 1.0451 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 0.5799 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4305 -3.7458 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6158 0.9820 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7963 -3.0857 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3813 -0.7459 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 5 22 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 8 19 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 3223531 > 1 > 1 95 116 283 94 263 303 197 217 8 130 89 206 320 107 201 305 112 167 73 77 247 270 268 241 323 115 122 322 290 57 149 7 205 230 162 88 275 255 316 237 240 251 297 85 293 124 63 274 142 243 177 287 120 68 182 291 55 5 66 181 159 64 141 242 187 252 75 198 150 281 9 190 210 318 26 200 310 195 101 286 10 137 254 35 4 312 311 245 199 121 56 296 235 202 83 163 19 76 20 127 319 321 204 284 214 265 145 301 103 109 219 269 151 125 129 298 99 227 143 304 157 72 186 153 147 14 123 294 261 207 3 260 236 67 220 250 17 246 178 259 126 6 138 176 91 179 40 114 140 308 135 196 221 180 300 154 315 193 49 172 194 184 133 132 58 168 158 271 209 213 225 96 289 34 306 234 248 314 299 273 278 239 79 80 16 50 86 253 87 244 215 54 119 51 317 46 218 264 285 267 59 15 69 65 277 307 110 148 212 313 292 134 256 74 128 170 43 192 71 211 257 288 155 216 61 48 13 231 27 81 188 238 78 25 105 280 233 118 70 174 104 32 41 11 106 249 224 183 113 131 169 222 164 165 266 136 272 37 22 203 282 82 139 111 173 84 24 171 223 60 93 90 28 208 309 144 175 185 229 295 156 152 258 97 33 160 302 30 166 62 146 102 191 161 117 276 262 45 98 232 53 21 108 36 38 92 228 189 226 47 44 42 100 279 39 18 31 29 23 52 2 12 > 35 1 1.45 12 0.36 13 0.36 16 0.3 18 0.3 19 0.2 2 -0.08 21 -0.01 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.04 29 0.23 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.65 5 -0.57 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 7 -0.66 8 -0.57 9 0.18 > 7.4 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 acceptor 5 2 8 19 28 29 rings 6 21 23 24 25 26 27 rings 6 28 29 30 31 32 33 rings 6 6 9 10 11 12 13 rings 6 7 14 15 16 17 18 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00312FEB00000001 > 60.667 > 45.764 > 100830 39 18410010992961059118 10100884 174 18334856113533778762 10169797 241 17987528181130662228 10305334 12 18200602380827223169 10319688 45 18410012100466782340 10391435 84 18410281524249803736 10571361 74 18189889808599524058 11135609 99 18411136957318246254 11607047 191 16770440037142632745 117089 54 18338520840932575519 11756154 5 18411692193025412046 11756154 67 18408324406479572719 11828532 37 17972324181751063331 12202916 173 18130501947361896799 12522641 68 16885805117713113588 12643181 29 18409163299481199919 1361 4 18340205177488982638 13631057 29 18339640041001263552 13690498 29 17967246477912811821 13782708 43 18201153249069276408 14068700 675 18334012796193155076 14117953 113 18336260164122382461 14347329 18 8646489587809494702 14394314 77 18339365146041181001 14420673 8 18410293640721999015 14429380 30 18409732893200700694 14659021 117 18338515244394607537 14725015 67 18339359786148907191 14856354 85 18342179925772611492 14866123 147 18413114944772710505 15183329 4 18186235130769857178 15351339 4 18113886156985842395 15392192 29 18341339937601529405 15400415 2 17617377278081879156 15728490 51 18410855474110238374 15803439 3 17174025653915265693 17492 89 18122343751583090179 17627616 140 18042959870545552131 17909252 39 17832432264822510233 19246450 95 18127151692910243233 19611394 137 18272931592981770248 20737093 193 12776764060700051602 20775530 9 18337659927896748691 208703 8 18335415824437877279 21196832 93 18410293623325982014 21307412 95 18337095844630832215 21756936 100 9007048059034359376 23559900 14 18267858575053974353 25025965 108 17414971601044153598 2838139 119 8358246043430509940 32027 91 18339919437419570089 4280585 95 18408602569509198257 4435113 14 17702112361362356966 463206 1 18335143115784271569 484985 159 18337951161176702205 54583773 228 18336270133300697476 6376802 137 18060707190517861089 6431902 208 18343015562956860950 7970288 3 18410292523344537551 9980921 52 17412167035277833279 999808 66 18201999915197071942 > 654.27 20.41 5.93 1.13 32.26 0.38 -0.06 22.09 0.97 -7.79 -0.67 -0.56 -0.74 0.71 > 1382.799 > 366.8 > 2 5 10 $$$$