57396875 -OEChem-04242421033D 61 63 0 0 0 0 0 0 0999 V2000 -2.3984 -1.2734 1.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -2.3826 0.6947 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 -0.6188 -0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -1.4719 -0.3346 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 -0.3031 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 -1.3497 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7188 1.1400 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7985 -0.6728 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 -0.0790 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 -2.5083 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1031 1.7367 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1090 0.4025 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 -0.3471 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 -2.7192 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 2.3782 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1612 1.4011 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 -1.0776 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 -1.4407 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 -0.1808 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 0.7490 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 0.0860 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 1.9456 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 1.2824 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 2.2122 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 0.4908 2.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 -0.8909 -2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 3.4912 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 -0.9604 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -1.6426 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 1.7908 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1656 1.1592 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7197 -0.9316 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4979 -1.5895 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 0.7151 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 0.2949 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 -2.3051 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -3.4310 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9994 2.5298 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7895 0.9954 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5187 -0.0992 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1995 0.9178 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 -0.6189 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 0.5631 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 -3.5071 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 -3.0413 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9626 3.0723 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5527 2.9907 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0435 0.8597 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5006 1.9863 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 -0.4271 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 2.6732 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 1.4946 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 1.2905 3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2237 -0.4396 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 0.4288 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 -0.5498 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 -1.0284 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0485 -1.8577 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 3.3637 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 3.8181 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 4.2957 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 50 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > 57396875 > 0.8 > 3 129 180 89 33 39 166 187 59 176 84 22 167 81 195 60 120 77 114 202 143 123 204 91 190 171 198 124 23 203 215 135 209 93 211 121 80 175 181 191 141 186 193 10 206 149 225 66 92 38 101 184 136 145 48 105 35 159 42 122 172 103 157 72 51 64 109 119 132 169 138 155 99 147 63 161 173 47 154 37 108 65 139 62 7 31 192 69 137 197 70 221 156 226 52 219 163 188 56 61 218 162 199 128 55 88 112 16 207 182 224 117 205 110 104 153 222 34 150 45 73 152 115 210 41 19 208 96 133 127 57 158 142 86 85 82 18 20 196 107 97 90 134 74 164 79 25 68 146 40 178 229 113 102 4 165 106 75 213 95 200 212 228 185 24 183 140 148 13 216 125 214 227 160 94 194 179 14 118 217 8 170 98 201 50 151 220 126 76 9 144 2 223 189 21 15 67 71 27 131 54 46 44 111 1 100 30 49 29 43 168 12 116 177 26 174 28 36 6 130 58 87 53 17 32 78 5 83 11 > 22 1 -0.57 13 0.3 14 0.3 17 0.57 18 0.54 19 0.09 2 -0.57 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.14 25 0.14 26 0.14 27 0.14 3 -0.73 4 -0.66 5 0.3 50 0.37 51 0.15 52 0.15 6 0.06 > 7.6 > 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 19 20 21 22 23 24 rings 6 4 6 9 10 13 14 rings 7 5 7 8 11 12 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 036BCE8B00000003 > 63.8787 > 30.447 > 10 15 16660372472012837853 10280341 67 17910387618291229464 10554248 39 18339912723921508999 11089746 13 18272088270972276182 11991303 11 16128367221035976293 12166972 35 12103577402548763016 12596602 18 16298396751179461785 12778500 126 17894621549139161248 1361 4 9943507631802785157 13690498 29 17273122717492916959 13782708 43 11312057638866189589 13878862 14 18263628606985514566 14251751 18 9439412315038116665 14251764 30 10375869693194337217 14341114 328 16153990278685205066 14347332 77 10663831762522958987 14528608 73 18131348609563716167 14931854 50 17846228786536428176 15183329 4 17418375779458904649 15238133 3 17240767341387125404 15510800 12 11095882683288360828 1813 80 10231752301610991635 1979834 28 14056998291358843296 20058555 10 18410011005877830397 20398071 356 9583520923641176445 20775438 99 13613366321992720364 21033648 29 18259990404655968410 21682296 61 9871753498937170725 22289505 5 17846788425206772344 23559900 14 17603593989035963010 249057 25 17560522785390802811 2748736 6 18408879663714316541 2838139 119 18338231558142300213 328310 630 18343586222967551929 3388396 114 14619670210431238186 34797466 226 17632302285081671311 3504750 166 11530471243268576777 3663271 9 13118009902793830141 3862424 121 14116653519650041309 3918712 181 18409439281095467165 4169191 19 18188208805522995829 4340502 62 14490481897772129802 465052 167 8502660315812002128 5104073 3 18040155127825041371 54583773 228 18413101755440159357 5718773 13 9655035333392331404 59682541 52 17060625473093978356 6898599 12 18272646896553131007 7918774 8 11312051076340647829 7970288 3 9222963551290460320 > 533.95 19.21 3.02 1.62 22.5 0.73 -0.08 16.14 4.82 -2.63 -0.2 -0.48 0.09 0.43 > 1110.184 > 302.3 > 2 5 10 $$$$