69693352 -OEChem-05112405533D 52 54 0 0 0 0 0 0 0999 V2000 -1.3164 1.0549 0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 -3.9797 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4503 -1.0895 1.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 -1.7752 -0.2761 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 0.9762 0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 2.7498 -0.7931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -6.0008 -0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8953 -0.4662 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 0.3393 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 -0.6378 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6484 1.5435 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 1.9017 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 0.0170 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 2.4256 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 -2.7124 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2859 0.8991 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7357 2.1034 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 2.9286 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1636 1.6314 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -3.8867 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 1.2147 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 0.3178 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6923 0.5473 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -4.9391 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 2.3413 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 1.6739 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 2.5708 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 -0.3870 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9720 -1.3616 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 -0.1570 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -0.9941 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 -1.4406 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9595 -0.9176 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 3.3685 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -3.1048 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 -2.2359 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3126 0.6483 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3341 2.7900 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 3.7785 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 0.1169 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0183 -0.5611 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 -4.4734 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -5.3499 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 3.0637 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 1.9072 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 3.4518 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -5.6262 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -6.7037 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0164 0.0578 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 -0.9059 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8274 -2.3031 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9736 -1.5486 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 20 2 0 0 0 0 3 28 2 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 19 2 0 0 0 0 7 24 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 69693352 > 1 > 3 27 76 72 61 58 83 84 54 91 88 34 31 62 52 90 44 11 28 57 4 86 55 40 24 89 39 45 75 81 32 15 60 18 30 22 59 43 47 67 51 78 82 85 33 37 9 92 64 73 63 80 74 21 46 66 14 38 79 70 42 26 19 25 17 48 1 87 69 29 53 20 35 68 56 7 36 77 5 10 8 65 16 13 41 71 12 50 23 6 2 49 > 43 1 -0.28 10 0.41 11 0.05 12 0.09 13 -0.15 14 -0.15 15 0.33 16 -0.15 17 -0.15 18 0.08 19 0.56 2 -0.57 20 0.45 21 0.1 22 -0.15 23 0.09 24 0.33 25 -0.15 26 -0.15 27 -0.15 28 0.54 29 0.3 3 -0.57 32 0.36 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.4 41 0.15 44 0.15 45 0.15 46 0.15 47 0.36 48 0.36 49 0.37 5 -0.58 6 -0.57 7 -0.99 8 -0.73 9 -0.14 > 10 > 12 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 7 cation 1 7 donor 1 8 donor 3 5 6 19 cation 5 1 6 12 18 19 rings 6 21 22 23 25 26 27 rings 6 9 11 13 14 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 04276FA800000003 > 70.8109 > 60.897 > 10305334 12 18413388726825171423 11524674 6 17632292363221713357 12107183 9 18409162208607434250 13974486 27 17262723175688261662 14117953 113 18410290268239086797 14444916 359 18269004102238673262 14840074 17 18113339708570402613 14866123 147 18341332301292595615 15250474 111 18336821013483289694 15439362 3 17399505728843904573 16112460 7 18127979611473726386 16719943 64 18412826897747262151 20771845 38 18339642244440962195 21033648 29 15410622441235910241 21049683 271 10591749980030820185 21133410 171 17118269767258325934 21267235 1 18114750335198230168 229767 44 18410572890045859399 23516275 137 18048620143599212186 23522609 53 18046097941319738620 3383291 50 18341327894503448475 4073 2 18196087970578102904 463206 1 18335982055951781368 5104073 3 18272369823343204064 5309563 4 17043454713615494255 5385378 56 18126298450422677801 5912855 24 18119255210008374804 6176135 31 18412826854902869838 > 554.29 16.79 5.92 1.09 21.96 12.42 -0.09 -3.63 -5.06 -4.12 1.09 -0.08 -0.01 -2.42 > 1183.488 > 307.5 > 2 5 10 $$$$