3240530 -OEChem-04262406523D 52 57 0 0 0 0 0 0 0999 V2000 4.1943 -1.8141 -0.7178 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 2.8441 -1.7174 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -2.3393 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -1.5697 -2.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6631 -3.0089 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -1.6739 -0.4813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 -0.0585 0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 1.0656 0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 -1.1227 0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 1.2252 -1.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5024 3.1606 -0.1531 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 -0.8684 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 -1.9579 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 -0.7645 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 -1.7370 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 -0.5642 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6672 -1.1716 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 1.3766 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 2.1436 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8493 -0.1731 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 0.9577 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -0.4186 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9537 -0.4313 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7959 1.8828 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 0.8620 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2689 -0.9266 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 -0.5733 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0949 1.3650 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3292 -0.0124 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 2.0030 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.4966 2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 1.8028 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 0.0748 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 -2.9480 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -1.9783 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 0.0584 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -1.6801 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -0.8046 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -2.5683 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -0.5552 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 0.4006 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 1.5903 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 1.6150 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 2.7317 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 2.7535 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 2.9514 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4641 -1.9942 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 -1.5433 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9394 2.0493 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3515 -0.3818 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 0.2969 3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0320 2.6020 2.5347 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 6 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 17 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 20 2 0 0 0 0 9 23 1 0 0 0 0 10 25 2 0 0 0 0 11 30 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 26 2 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 3240530 > 0.8 > 1 64 66 210 180 70 229 23 15 140 194 116 41 213 24 76 225 71 46 89 120 101 133 192 87 112 177 182 25 234 39 196 43 106 61 150 235 6 96 92 159 111 221 142 99 26 172 94 97 127 108 240 54 158 85 47 67 30 154 110 202 148 137 185 231 236 49 193 174 189 232 126 171 69 11 228 129 88 124 60 153 131 13 145 134 9 187 51 214 128 217 173 79 81 38 91 241 74 114 204 211 199 10 8 205 123 139 98 233 208 237 176 118 130 83 121 160 183 181 178 5 62 105 103 27 125 32 224 149 207 197 220 227 65 215 48 52 166 34 195 239 86 132 230 136 198 31 21 147 3 243 179 102 169 73 95 22 165 156 170 63 151 14 212 36 107 138 167 191 226 190 104 58 77 19 37 56 242 203 33 50 44 117 17 4 29 2 244 57 206 68 201 219 175 72 113 59 119 155 78 143 223 7 216 168 35 144 75 163 90 55 135 157 186 84 122 82 18 188 218 109 209 238 141 100 20 53 164 162 152 28 16 146 161 12 184 45 80 40 42 93 222 115 200 > 37 1 1.45 10 -0.51 11 -0.51 12 0.06 15 0.36 16 0.36 17 0.57 18 0.3 19 0.26 2 0.44 20 0.25 21 -0.15 22 -0.01 23 0.23 24 -0.15 25 0.29 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.29 31 -0.15 32 -0.15 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 6 -0.85 7 -0.42 8 0.05 9 -0.57 > 5.8 > 11 1 10 acceptor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 10 11 25 30 rings 5 7 8 18 19 20 rings 5 8 9 20 21 23 rings 6 21 23 24 26 28 29 rings 6 22 25 27 30 31 32 rings 6 6 12 13 14 15 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0031725200000001 > 80.8566 > 56.371 > 10 15 17967814972246460001 10673678 19 18202566198171806142 11007060 377 18333737897570432739 11408170 132 13470138341733631507 11796584 16 10953750988461140224 11991303 11 17131827694747343207 12047536 79 13479122528089708294 12236239 1 18114467760746555271 125118 31 18411138005111366201 12539765 74 17917439679548687759 12664476 115 18411136909899662444 13533116 47 16878219766995889266 13617811 41 18410006659049433569 13692114 37 17894351094400608667 13782708 43 11963392964220826027 13914758 101 15140952934220842885 14216079 64 9079117756875144265 14461889 52 18335422404327905355 14565420 104 18113332011836209826 15183329 4 18412832395342551921 15198563 99 17044586103218600518 15419008 145 18115573848043231848 15840311 113 18333733490369614231 16096371 109 16950277373696913554 1754908 1 16877953737523688193 20157964 124 18413390925742398830 20511986 3 17968087591797314703 20567600 234 18186236255486175348 20578428 11 8790589439248739434 20691028 202 18411981322071707169 21315764 268 18262234422020432228 21521721 280 17775567537874265403 21792934 111 18262791874684843537 21859007 373 17168972410121453437 22149856 69 18130518457179005787 23559900 14 18339649945517893918 24771293 8 18260545679450221173 249057 3 18131352973820857806 25269216 80 15840689941940082741 3044373 193 18272373048899988254 34797466 226 18060424598944591855 3552219 110 17918004854606541529 3918712 181 18410854399288161896 3986486 107 18057069994255479468 4073 2 18187088403153036971 4093350 32 17632298951632973332 44249763 50 17631720703027356702 44317340 157 18060135423059838438 445580 167 18272642472915696287 4625314 4 18271808965613355455 5104073 3 17385729144146218835 5109719 28 18335149725570427529 5372103 7 16199008704654093352 60111433 81 17843112864941593840 960060 61 12175626209289259744 9849439 229 18268987756368442288 > 618.75 22.99 2.95 1.48 32.37 0.73 -0.11 10.2 -1.99 -4.04 0.42 -3.85 0.24 0.08 > 1349.273 > 339 > 2 5 10 $$$$