25038608 -OEChem-05211317573D 68 72 0 1 0 0 0 0 0999 V2000 -4.2504 -0.0736 -1.5391 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.7128 -0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 2.6044 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -2.9338 -1.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -0.4972 -2.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5098 -0.0197 -2.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 4.6624 0.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 1.7677 -0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 -2.2179 1.8527 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.4287 -2.8780 0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4561 -1.0234 -0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 2.9120 0.5264 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6268 2.7012 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 1.2519 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 0.7589 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 2.9324 2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 1.6776 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7106 0.4617 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 -0.5447 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4821 -0.8544 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 -1.3526 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 2.8898 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -1.4279 1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -1.6251 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -2.5864 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -3.4341 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 -0.5613 2.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 -2.9589 3.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9566 1.4995 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 3.1547 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 3.5781 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 1.8981 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 -3.1197 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -4.2966 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 2.3575 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 4.0128 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 3.6142 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -3.6677 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -4.8445 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -4.5301 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 3.8563 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 3.2994 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 2.9349 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 3.7474 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 3.0784 2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 1.9930 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7202 0.8553 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 -0.9653 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3211 -1.4962 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 -2.3796 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 3.0547 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 3.7628 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 -0.6189 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 0.0769 3.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 0.1001 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -1.1704 3.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -3.6563 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -3.5475 3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 -2.2642 3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 1.2128 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 -2.4217 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 -4.5875 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 2.0649 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 4.9954 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 4.2816 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -3.4149 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 -5.5205 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -4.9549 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 25 2 0 0 0 0 7 31 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 24 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 35 2 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 36 1 0 0 0 0 32 60 1 0 0 0 0 33 38 1 0 0 0 0 33 61 1 0 0 0 0 34 39 2 0 0 0 0 34 62 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > 25038608 > 1.4 > 1 172 151 27 177 225 154 72 28 103 217 226 149 17 129 237 247 216 122 81 178 94 209 60 188 160 236 219 41 82 133 39 70 44 58 102 246 243 179 87 152 109 218 2 93 134 145 22 230 198 74 239 197 45 68 116 156 214 158 125 211 242 159 223 66 5 92 108 143 190 9 206 168 137 175 99 101 213 201 114 73 11 95 30 3 238 245 200 120 136 10 126 202 229 189 150 132 83 183 148 185 233 97 51 105 110 208 232 18 147 231 24 170 124 15 193 76 240 59 75 157 77 228 107 121 16 112 33 19 224 187 135 171 84 212 153 12 64 196 142 111 62 42 167 47 144 36 186 184 78 90 165 79 182 89 222 169 191 119 180 161 181 88 192 139 215 53 131 43 163 127 21 65 194 69 7 173 166 26 235 118 46 8 220 113 52 96 85 130 63 71 203 23 176 162 141 164 195 91 210 115 221 48 6 38 241 106 49 174 29 13 146 25 80 86 34 67 227 100 138 117 50 55 128 32 207 14 155 37 35 61 31 140 234 199 98 123 54 104 40 244 20 204 4 205 56 57 > 53 1 1.45 10 -0.16 11 -0.75 12 0.3 13 0.14 14 -0.14 15 0.12 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.34 23 -0.04 24 0.21 25 0.62 26 0.12 27 0.14 28 0.37 29 -0.01 3 -0.43 30 0.09 31 0.63 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 53 0.42 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.57 8 -0.48 9 -0.49 > 9.6 > 11 1 11 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 12 13 14 15 rings 5 9 10 23 24 25 rings 6 14 15 18 19 20 21 rings 6 26 33 34 38 39 40 rings 6 29 30 32 35 36 37 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 017E0F1000000001 > 135.5541 > 55.94 > 10439779 11 18266446634414606642 10462674 296 16972524119676109214 10653451 467 17898578837770460875 11285246 1 17552892419823755943 11513181 2 17984418538334649503 14040222 220 18192447470107764374 14659021 117 17980744249816203161 15001296 14 18048036268374609007 15082195 135 18195789805025917159 15160629 131 18130780149768999111 15320467 1 18411700984860052646 15322534 239 18410573950812896541 15351339 4 18335974273164949707 15361156 5 18193286401964829420 15927050 60 18339922598499526517 15968369 153 18197494017851979395 16067689 391 17482302339318834470 16112460 7 17837783226679272377 16993438 75 18335427914780969138 17627616 140 18192710042537914693 19311894 1 18196370553339825590 19315092 285 15765262478191824261 20764821 26 18409727400095473020 21033648 144 17985552401827841238 21792938 131 18269251536111145629 22122407 14 18189056408618325778 25223398 141 18262254308542367684 3383291 50 18265325282962097603 404807 14 17906176509729991019 4073 2 18410013247893054256 437795 96 17836919376039315304 463206 1 17689445888752157790 5085150 59 18339632370416396562 508706 21 18261114127109136392 54324442 115 18195808689970276102 > 771.89 13.34 7.58 1.89 12.58 2.69 -0.98 -8.59 4.43 -0.53 -1.32 -1.8 1.29 1.81 > 1672.451 > 423.4 > 2 5 10 $$$$