6047010 -OEChem-04182406013D 57 60 0 0 0 0 0 0 0999 V2000 1.7993 -1.1492 1.2194 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 0.7495 -2.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 -0.9308 4.7044 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 0.9736 3.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6649 2.4282 -0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 4.3062 0.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -2.3744 -0.9749 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 -1.2257 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -0.3478 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -1.6419 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -1.5982 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 -1.2729 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 -1.1498 2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 -0.1169 -1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 -1.9800 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -2.5770 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 -2.1418 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 2.0870 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 2.4125 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7889 0.1703 -1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -2.0952 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -3.3148 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2572 -1.8545 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 -0.2486 3.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7052 -0.6986 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -2.8308 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 -3.4335 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 3.0635 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 2.0655 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 3.0202 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 3.3674 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 2.3694 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 3.3369 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 2.6322 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 0.2589 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 0.4071 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 -2.2155 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 -1.7481 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 -1.8244 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 -3.0484 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 2.2404 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 2.7612 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 1.0620 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 -1.6266 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 -3.7897 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9706 -2.5314 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7676 -0.4762 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 3.3386 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 1.5660 -2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3271 -2.9320 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 -4.0018 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 3.8710 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 2.0976 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -0.3298 5.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 1.8279 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 2.5934 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 3.5901 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 24 1 0 0 0 0 3 54 1 0 0 0 0 4 24 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 33 2 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 24 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 48 1 0 0 0 0 29 32 2 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 6047010 > 1 > 1 83 16 67 21 52 69 90 42 17 27 61 25 82 76 3 55 38 51 74 73 78 81 14 70 36 18 48 93 39 47 92 79 24 64 26 13 33 60 85 88 91 89 41 58 5 62 11 49 8 30 43 40 44 71 32 65 57 9 86 77 46 45 53 28 35 84 59 7 54 87 75 12 15 37 66 34 31 6 20 68 50 19 63 4 56 10 29 72 80 23 2 22 > 48 1 -0.08 10 0.33 11 -0.18 12 0.03 13 0.06 14 0.08 15 0.04 16 0.23 17 -0.15 18 0.42 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.09 31 -0.15 32 -0.15 33 0.63 34 0.28 37 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 -0.57 7 -0.57 8 -0.09 9 0.14 > 10 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 24 anion 5 1 7 10 15 16 rings 6 12 14 17 20 23 25 rings 6 15 16 21 22 26 27 rings 6 19 28 29 30 31 32 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005C452200000001 > 98.3773 > 50.879 > 10032420 55 17315060061637807493 1100329 8 18123463878606105205 12156800 1 15984840189617450737 12160290 23 17323819767945113806 12293681 25 17749401415568657313 12422481 6 17902189551217165552 12741549 16 17844223191490874419 12788726 201 17825944827827172666 133893 2 18267043788827676946 14028597 1 17486512648102219547 14856354 85 15724149521947203324 15775530 1 17606982838538875971 17909252 39 18412259528419653870 20028762 73 17329145183848037679 20642791 35 17970326163122349829 20691752 17 16733250301667175181 20764821 26 18267310829289659420 21033650 10 17318182618937601006 23352939 185 18343580720528805423 23419403 2 17606151526391220843 244849 19 17822584918457050459 404807 14 18054794979193856126 469060 322 18197501714238519723 497634 4 17560239085916665158 57527585 103 17027725783178763019 > 669.23 10.04 5.43 2.91 1 4.28 4.49 -7.04 -3.14 7.17 -1.07 -3.24 -0.52 1.7 > 1442.579 > 369.3 > 2 5 10 $$$$