15627500 -OEChem-09042107553D 52 54 0 1 0 0 0 0 0999 V2000 1.0661 -3.3561 1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 -0.0444 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 0.1663 -0.4695 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9946 -0.0480 -0.2736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1502 1.2967 -0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7865 2.2114 0.9770 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0676 1.0917 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -1.2107 -0.4338 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3009 2.4088 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -0.9989 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 0.9600 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 0.8238 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 -2.0397 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 2.0347 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -2.2429 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 3.5878 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 -2.0923 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 0.0504 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 -0.2803 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 -1.5637 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 0.6154 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2218 -1.3700 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 -0.5695 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 1.7131 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 1.3168 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 0.5849 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.9869 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 2.9464 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 3.0576 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -1.3504 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -0.4994 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 1.8822 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 0.5200 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 0.7020 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 0.3786 -2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 1.8986 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 -1.5545 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 -3.0174 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 2.7081 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 1.3426 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 2.6753 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 4.1794 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 3.5041 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 4.1617 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 -2.3053 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 -1.6245 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -3.0518 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 -0.8916 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 0.5267 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 -2.5162 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 1.6925 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0401 -2.0358 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 15627500 > 0.8 > 21 57 28 26 54 27 59 23 36 34 15 38 13 40 46 2 20 50 58 33 25 52 60 22 49 44 56 47 48 14 43 12 8 1 10 51 55 45 11 4 30 5 31 7 42 53 17 41 18 19 3 35 16 9 32 39 29 6 24 37 > 13 1 -0.57 10 0.06 13 0.06 15 0.45 18 0.18 19 -0.18 2 -0.28 20 -0.15 21 -0.01 22 -0.01 50 0.15 51 0.15 52 0.15 > 4.4 > 5 1 1 acceptor 1 2 acceptor 5 2 19 20 21 22 rings 6 3 4 5 6 7 9 rings 6 3 4 8 10 13 15 rings > 22 > 0 > 5 > 0 > 0 > 0 > 1 > 3 > 00EE74EC00000015 > 71.6278 > 25.428 > 10906281 52 18197792196368460984 11067466 332 18260823817558874964 114674 6 18335133250023333843 11578080 2 18190163625211793436 12506688 2 18337384946609629803 12553582 1 18268981021284845599 12596599 1 18201449051461456787 12616999 72 17676212393826864367 13140716 1 17907846658769391705 13533116 47 18341327916447081775 13583140 156 18269260409371576997 14252887 29 18060701693064962892 14787075 74 18410856573273849228 14863182 85 18411418440747903470 14866123 147 17480030691954039323 16945 1 18059006315139668020 17492 54 17386875888162364854 19078846 21 18200877266918290329 20626108 58 17314774223153626618 20645477 70 18343294890681915271 20691752 17 18117819204666968414 20775530 9 17684636641461082395 21197605 99 17619067674024855107 21250096 35 18340201899943067407 21421861 104 18410852131576435553 2255824 54 18189898789153937437 23184049 29 18197773298153259392 23419403 2 12508521285428080388 23557571 272 17913196564986553050 23559900 14 18201718457458388837 238 59 18262531397502459082 239999 70 18413109480561596398 314173 41 18411703171040708119 3323516 105 18335420192514257635 33824 294 18337385049483129792 5104073 3 18413392051551247819 54040823 5 17917438656802859644 6443956 14 18411138043396793665 70251023 43 18196668310347436782 7364860 26 18270959154234876345 9709674 26 18265895942350420075 > 441.01 8.31 3.46 1.37 14.07 0.6 0.38 -3.94 0.99 -2.28 -1.28 -1.18 0.01 0.19 > 923.793 > 250.9 > 2 5 10 $$$$