16745640 -OEChem-05072410323D 58 61 0 1 0 0 0 0 0999 V2000 6.1734 -2.3711 0.6331 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 -0.6752 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 0.2683 1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 0.8497 -1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2318 -2.8075 0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 4.9094 -0.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 -0.0243 -0.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3425 0.6808 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7702 0.9024 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 2.0612 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 2.3799 1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8859 3.0274 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 0.0864 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 -1.2989 -1.0847 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5312 -0.2172 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -0.5333 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 -2.2196 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 -1.6664 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -2.1417 -2.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -2.4486 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 0.2153 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 -1.1257 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 0.8486 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 -1.9278 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 2.0152 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 -1.4032 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 2.9529 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 4.0849 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 -0.8713 1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6528 -2.2343 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6873 -1.3164 1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0457 -0.0098 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8460 0.7064 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2576 0.2642 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3518 2.3683 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 2.0696 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4495 2.5500 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1003 2.7664 2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9765 3.1071 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4648 4.0310 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 -2.8962 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 -2.6594 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 -1.5188 -3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 -3.2722 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 1.0730 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 0.2974 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 1.2441 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 -2.7700 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 2.5881 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 1.6475 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 2.3922 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 3.3716 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 4.6974 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 3.6926 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 -0.1997 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 -2.7713 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3691 -1.0736 2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0156 5.6210 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 28 1 0 0 0 0 6 58 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 16745640 > 1 > 1 9 109 80 64 86 38 122 115 103 23 37 60 82 5 74 116 52 75 105 36 55 119 79 124 65 112 108 29 49 22 96 83 32 106 95 81 73 125 77 69 110 111 78 45 62 121 97 59 89 10 42 87 54 48 90 30 104 99 92 123 98 15 114 120 68 107 13 51 40 16 44 100 53 20 93 63 102 70 2 28 33 47 66 46 3 84 76 58 88 31 56 24 18 71 6 101 117 27 50 57 41 35 21 11 7 34 118 61 72 19 43 85 26 91 39 113 94 12 14 8 67 25 4 17 > 30 1 -0.08 13 0.66 14 0.4 15 0.49 16 0.01 17 0.49 2 -0.43 20 -0.14 21 -0.05 22 0.15 23 0.37 24 -0.15 26 -0.05 28 0.28 29 -0.15 3 -0.57 30 -0.11 31 -0.11 4 -0.57 44 0.15 45 0.15 48 0.15 5 -0.57 55 0.15 56 0.15 57 0.15 58 0.4 6 -0.68 7 -0.57 8 0.06 > 9.4 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 cation 5 1 26 29 30 31 rings 5 8 9 10 11 12 rings 6 14 15 16 17 18 20 rings 6 7 16 18 21 22 24 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00FF84A800000001 > 70.0305 > 50.772 > 11135609 201 18196941182483087369 11405975 8 18334293180068752834 12107183 9 18337388240960777210 12422481 6 18042124267498545703 12616971 3 18408881819618866806 12633257 1 18260827077086033910 13140716 1 18186800309568419250 13383661 66 12290812773792214912 13540713 5 18269544087175906590 13782708 43 13551474713876290370 14739800 52 18200027494738356016 14790565 3 18411142390225333701 14849402 71 18334018302816014620 14950920 106 17604159146839321625 14955137 171 18117561721836768594 15238133 3 18060420179438899552 15347590 135 17754182203779806883 15475509 8 18196666098919373302 16112460 7 18407761426155594256 20739085 24 17895486846718866820 20775438 99 10592038060298954500 22122407 14 18337686212996614425 23522609 53 17678203553734958182 23559900 14 17346332461723457790 23569914 152 10517217285690814369 23569943 247 17905595615060946170 24771293 8 18269537461001042344 249057 25 18201424892296277591 268830 7 18335974354911753062 2838139 119 18264766572326416885 3117164 225 18334296448348532507 3411729 13 18043802299127377680 350125 39 18187367571715946252 392239 28 17386582254175144651 4112364 45 18338807723774031825 5104073 3 18114462357123679466 57724786 102 18410290333190901832 6058803 2 18269256015409543246 7226269 152 18058726897383318033 999808 66 16371573570486786650 > 607.49 16.17 4.5 1.71 1.63 5.79 -0.01 10.18 -7.03 -5.78 -0.11 0.91 -0.19 -3.37 > 1297.472 > 339.9 > 2 5 10 $$$$