9809656 -OEChem-04192421563D 72 75 0 1 0 0 0 0 0999 V2000 -2.5452 2.6102 -0.2910 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0495 -2.3429 0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 -4.3380 -0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5019 -0.4266 2.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 3.5416 -1.8478 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3777 1.5365 2.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 -0.8890 1.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 -1.2131 0.3365 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 4.5740 0.4563 N 0 0 1 0 0 0 0 0 0 0 0 0 2.5666 2.5206 -0.9275 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 -0.1940 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -3.4077 1.2052 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 -5.5637 2.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 -5.1855 0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 -1.3823 -0.9601 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4332 -2.4286 -1.2888 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1729 0.0590 -1.4918 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0330 -2.0751 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 0.8948 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 0.1076 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -3.8942 -1.4836 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4751 2.8560 1.1710 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9234 0.3294 -2.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 3.3913 0.5153 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0940 2.2365 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1598 4.3303 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 -4.1566 -2.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 0.5082 1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 3.1668 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 2.0553 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 1.1842 -0.4292 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2167 2.2230 -2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 1.8061 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 5.8149 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -1.1259 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -2.4876 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -4.6356 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 -1.8391 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -2.0876 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 0.2555 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 -4.4803 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 2.4478 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.2462 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -0.3905 -3.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 1.3339 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 3.5373 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 1.8772 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 1.3760 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 4.9899 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 4.4815 2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 -3.6254 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -5.2227 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -3.8312 -3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 1.5258 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 2.9425 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 1.2268 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 1.4043 -2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 3.0934 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 -5.2860 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 1.1337 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 2.6992 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 5.9826 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 6.6678 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 5.8202 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4734 -0.4763 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 -0.1888 3.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -2.8134 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -2.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 -6.5271 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 -5.3089 2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7027 -4.6403 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -6.1651 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 18 2 0 0 0 0 3 21 1 0 0 0 0 3 59 1 0 0 0 0 4 28 1 0 0 0 0 4 66 1 0 0 0 0 5 29 2 0 0 0 0 6 28 2 0 0 0 0 7 35 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 9 34 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 32 1 0 0 0 0 11 31 1 0 0 0 0 11 35 1 0 0 0 0 11 65 1 0 0 0 0 12 36 1 0 0 0 0 12 37 2 0 0 0 0 13 37 1 0 0 0 0 13 69 1 0 0 0 0 13 70 1 0 0 0 0 14 37 1 0 0 0 0 14 71 1 0 0 0 0 14 72 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 19 20 2 0 0 0 0 20 28 1 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 9809656 > 1.2 > 3 55 107 123 50 6 120 112 30 59 87 16 33 93 121 101 1 51 78 24 109 81 34 60 85 2 105 72 104 116 62 52 68 86 108 9 89 43 8 80 61 99 122 74 75 15 41 106 12 46 96 56 110 77 76 44 84 70 64 65 7 79 103 98 20 102 38 49 83 35 31 94 115 48 71 42 95 54 22 21 69 118 37 97 23 66 17 124 57 32 63 91 117 40 90 92 18 36 113 29 25 53 4 10 114 45 14 28 88 26 47 11 58 100 19 39 111 67 82 13 73 119 5 27 > 40 1 -0.33 10 -0.66 11 -0.73 12 -0.7 13 -0.85 14 -0.85 15 0.22 16 0.05 17 0.14 18 0.58 19 -0.04 2 -0.57 20 0.12 21 0.28 22 0.23 24 0.33 26 0.27 28 0.71 29 0.57 3 -0.68 30 0.3 31 0.3 32 0.3 34 0.27 35 0.57 36 0.31 37 0.55 4 -0.65 5 -0.57 59 0.4 6 -0.57 65 0.37 66 0.5 69 0.4 7 -0.57 70 0.4 71 0.4 72 0.4 8 -0.39 9 -0.81 > 12.4 > 16 1 11 donor 1 13 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 3 4 6 28 anion 4 12 13 14 37 cation 5 10 30 31 32 33 rings 5 9 22 24 25 26 rings 7 8 15 16 17 18 19 20 rings > 37 > 7 > 0 > 0 > 0 > 0 > 1 > 4 > 0095AEF800000003 > 114.7637 > 81.309 > 10928967 22 18340778138293038148 114674 6 17404857541234708508 13165053 137 16822751364011752947 15160629 124 17033294698273967539 15320291 9 18336818694027818386 15403338 16 18268717280396483399 16628084 112 18120932811661014349 16728300 4 18191321398787682673 17809404 112 18123436549607679588 19315092 285 17481694678164107839 20764821 26 18047480194875189210 20775530 9 18335693983820862676 229767 44 17546156407923024562 3729539 64 18337655470036927879 4017518 198 17188115800924617668 437795 96 16392958813996945130 463206 1 18266468791812665848 50080093 196 18337668728148303026 66674814 147 17832417975350453344 86090 222 16681741802083927431 > 695.21 10.51 9.06 2.4 3.52 5.77 0.49 8.73 -0.41 6.22 -2.68 -1.29 0.62 -5.49 > 1453.944 > 398 > 2 5 10 $$$$