60421502 -OEChem-05102412003D 49 51 0 1 0 0 0 0 0999 V2000 4.5867 -0.1952 -0.1624 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 4.0080 -0.3256 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -1.8071 -1.7794 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -0.8050 -1.4786 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7928 0.3915 0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4028 -1.9008 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -1.3150 0.9577 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 3.0968 0.5362 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4063 -0.9708 -0.3598 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3919 -3.2361 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -2.7333 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 0.4580 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 -2.2435 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -1.3398 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 -1.7951 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -2.9569 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -2.0405 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 -2.4878 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 -1.5714 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 1.0664 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 1.3587 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 0.8753 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 2.1396 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 0.9872 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4238 2.6548 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 2.1931 1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 3.1335 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 1.9811 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 3.0544 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 -1.0817 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -4.1475 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -3.5494 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 -2.2550 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 -2.3508 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5492 -0.6464 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 -1.3276 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -3.4997 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 -1.8574 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1537 -1.1657 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 -2.7045 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -1.0305 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 1.0699 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 0.2030 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 2.2162 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 0.1662 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 3.3954 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4429 2.5679 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 3.9682 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 1.9198 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 2 29 1 0 0 0 0 3 13 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 15 1 0 0 0 0 7 39 1 0 0 0 0 8 25 2 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > 60421502 > 1 > 1 97 101 228 32 256 203 138 234 212 225 169 100 62 42 48 95 8 161 156 75 261 44 165 30 14 105 27 73 252 5 237 178 253 193 240 154 66 51 231 65 81 9 19 53 20 233 137 208 176 166 209 59 250 226 78 177 210 172 200 17 216 151 104 273 251 215 34 199 190 15 157 102 271 205 131 170 31 227 106 49 41 245 24 258 67 180 63 222 4 181 56 175 22 18 124 248 135 54 86 116 70 202 223 77 266 160 108 79 120 168 76 132 229 115 189 183 90 25 140 80 185 221 128 164 89 57 244 239 40 94 72 121 84 127 144 3 58 33 211 153 267 6 91 268 243 68 109 213 69 260 184 38 141 82 36 111 13 125 28 275 254 113 270 110 93 206 43 192 74 269 26 103 130 118 219 7 52 134 259 246 179 194 61 230 274 204 83 16 255 133 2 126 35 272 142 47 232 150 173 218 50 217 11 92 85 143 139 148 96 174 37 71 60 158 152 247 23 155 187 55 195 263 98 162 45 159 276 238 265 107 242 10 114 64 29 163 262 12 87 207 21 122 88 99 136 220 191 39 123 249 46 145 235 171 264 198 149 112 119 188 257 236 147 146 117 197 167 129 196 241 201 186 182 224 214 > 42 1 1.45 10 0.2 11 -0.14 12 -0.14 13 0.57 15 0.2 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.01 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.16 27 -0.15 28 -0.15 29 0.19 3 -0.57 33 0.37 37 0.15 38 0.15 39 0.42 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 -0.73 7 -0.76 8 -0.62 9 0.44 > 8 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 11 15 16 17 18 19 rings 6 20 23 24 27 28 29 rings 6 8 12 21 22 25 26 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0399F57E00000001 > 63.5811 > 45.691 > 10439779 11 18411971477800644490 10670039 82 18412547591422996550 10708813 3 18410293601249713329 11513181 2 17772747165646601751 12422481 6 18118664557937914042 12467345 10 18342739632487367603 12925494 130 18337951183031281801 12978246 48 18410572898888761305 13122387 1 18049440344850106669 14117953 113 17619059539039460365 14251751 93 18412544318842130471 144659 178 18336549434043631892 14466204 15 18409726279504738562 15001296 14 18337106890564258065 15297060 5 17702668722466252459 1601671 61 18411135806151284146 16067690 210 16128096611835972505 20567600 299 18341611490766021160 20764821 26 16249403968939365033 25265897 201 17844273798615964887 338550 245 18334297603679294189 3388396 114 17622146284753727549 350125 39 18410293606077177307 437795 70 18198930066301289054 463206 1 18408892819299566185 5081480 168 17413903970641688391 508706 21 17676776400727472873 5776283 40 17975149935076377972 5895379 119 18201720609221128266 6371009 1 18339066177229897023 9543594 6 18410570712571501168 > 560.83 10.84 4.99 1.37 2.81 1.68 -0.1 1.63 -0.21 0.5 -0.04 0.06 -0.07 -0.62 > 1187.958 > 316.1 > 2 5 10 $$$$