56165503 -OEChem-03292407523D 61 65 0 0 0 0 0 0 0999 V2000 -7.1832 -0.1426 -1.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 3.3236 0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5071 -1.3977 -2.4022 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5679 0.5865 -2.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1003 0.7093 -0.5344 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 1.8467 0.1878 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 1.1688 0.8618 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -0.7450 0.4087 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7502 -0.5424 -1.8825 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.4445 2.0623 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 3.2211 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6806 2.7416 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 0.4306 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0613 -0.2995 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 1.5580 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 1.0429 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6467 -1.6474 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 2.8906 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 0.5234 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 2.4514 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.1290 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 2.1785 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3677 -1.8124 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 0.7689 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5199 -2.7346 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 -3.0867 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -0.2402 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 -3.9981 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8378 -4.1746 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 0.0733 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 -1.4890 1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0794 -0.8617 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 -2.4242 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -2.1106 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 2.2449 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9751 4.1649 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0853 3.0594 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2899 2.2415 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2380 3.3622 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 2.0330 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 2.3056 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 0.5580 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 0.3206 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 3.0950 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 3.8184 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 -0.2478 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 0.5799 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 3.2297 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 2.3723 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -0.0443 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -0.8220 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 1.6346 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 0.4058 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5165 -2.6175 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -3.2397 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7849 -4.8452 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 -5.1590 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 1.0550 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 -1.7476 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 -3.3966 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9180 -2.8638 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 22 2 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 13 2 0 0 0 0 8 23 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 25 2 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 M CHG 2 3 -1 9 1 M END > 56165503 > 1.4 > 2 99 55 38 64 75 46 54 93 45 101 102 90 49 74 17 53 27 39 58 62 89 95 77 21 87 47 73 8 79 66 31 60 96 26 106 41 91 1 23 85 24 83 84 103 18 22 35 104 72 61 78 92 51 56 42 48 98 65 81 70 33 3 82 94 50 86 57 52 80 100 63 40 4 34 13 20 43 29 30 10 12 105 19 71 76 28 68 97 67 59 15 6 32 7 69 5 88 36 9 44 14 37 16 11 25 > 47 1 -0.57 10 0.05 11 -0.2 12 -0.2 13 0.45 14 0.54 15 0.06 16 0.06 17 0.09 18 0.3 19 0.3 2 -0.57 20 0.27 21 0.27 22 0.57 23 0.18 24 0.41 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.52 30 -0.15 31 -0.15 32 0.13 33 -0.15 34 -0.15 35 0.1 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.52 5 -0.27 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 -0.81 8 -0.63 9 0.91 > 9.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 7 cation 6 17 23 25 26 28 29 rings 6 27 30 31 32 33 34 rings 6 5 8 13 14 17 23 rings 6 6 7 18 19 20 21 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0359047F00000002 > 96.7311 > 50.858 > 10050765 1 18337668719342116401 10119406 146 18409722964259575391 10677351 27 18041286577071853131 10883706 89 12966590599098316892 117089 54 18265053703284530371 11761917 87 16200167465097039934 11963148 33 18337381657182743834 1361 4 18193551392550920801 13782708 43 18060131076558001842 14340393 91 18409451422524349593 15183329 4 17385721391904029942 15230672 131 18262507088488736771 15352257 5 18411417302386663890 15361156 5 17749394745558617609 15510800 12 18131357418209467726 16126227 98 8862678932045723775 21781051 124 17917996066818181678 21814621 53 17988348347727181369 23522609 53 17822868463503035084 23559900 14 18339066177425595961 23576562 1 18114187487617162533 25025965 108 17702923921598470279 4073 2 18410849967113261313 4107672 100 18041556945432330869 49967989 163 18410582768375395717 563151 248 15697994150403173396 58902169 19 17458350706598458332 9831232 110 18341611491462288198 > 651.32 27.19 4.7 1.44 28.33 1.91 0.6 15.77 10.13 -9.08 -0.84 4.17 0.19 1.43 > 1407.115 > 355.7 > 2 5 10 $$$$