60185751 -OEChem-04252423343D 89 94 0 1 0 0 0 0 0999 V2000 1.0513 0.5795 -1.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 -0.0475 2.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -2.4273 4.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7115 0.1687 -1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 -0.6524 2.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 2.9923 0.3911 N 0 0 2 0 0 0 0 0 0 0 0 0 3.2345 -2.4091 0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 0.0981 0.4788 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3121 1.1948 -0.2107 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3091 -1.0662 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 2.3528 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 -0.2151 3.3345 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6044 -0.4946 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 -1.0726 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -0.5558 1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -0.3946 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 1.4039 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 1.0472 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 -1.3511 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 1.9018 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 -2.6031 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -1.0490 4.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 1.2677 3.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 3.7053 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 3.9151 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 -3.4792 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0974 1.5845 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 -1.2732 -2.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 3.2865 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -3.7843 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 2.7643 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 2.9608 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 -2.4455 -3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 3.8115 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -3.6812 -2.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 1.9388 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 2.7174 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 1.0669 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1832 1.8454 -1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6837 1.0201 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6109 -1.1294 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4166 -1.8348 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7042 -1.7317 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3155 -3.1424 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6032 -3.0391 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4088 -3.7445 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 0.5509 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 1.5624 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 -1.8206 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -1.5652 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 1.9761 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 3.1011 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 -0.3771 3.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -0.9875 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 0.2491 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 -1.2474 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 2.2199 -2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 0.7942 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -0.9192 4.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -0.7792 5.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 1.5260 3.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 1.6096 4.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 1.8534 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 4.3343 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 4.3923 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 4.8041 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 4.2468 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 3.4687 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -4.3361 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 -3.1560 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -3.7519 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 0.9350 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 -0.3167 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 3.9723 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 -4.7515 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 3.3677 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5736 -2.3892 -4.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6223 4.8846 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 -4.5800 -3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -2.9236 4.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 1.9705 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7485 3.3534 -2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5149 0.4526 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 1.8125 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 -1.3986 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6369 -1.1868 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 -3.6932 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4545 -3.5081 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3305 -4.7629 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 80 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 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 47 1 0 0 0 0 9 11 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 31 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 28 33 1 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 30 35 1 0 0 0 0 30 75 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 76 1 0 0 0 0 33 35 2 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 36 38 1 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 40 2 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 39 84 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 85 1 0 0 0 0 43 45 2 0 0 0 0 43 86 1 0 0 0 0 44 46 2 0 0 0 0 44 87 1 0 0 0 0 45 46 1 0 0 0 0 45 88 1 0 0 0 0 46 89 1 0 0 0 0 M END > 60185751 > 1.2 > 1 56 53 36 64 24 123 28 11 93 98 45 108 85 121 111 94 20 6 62 14 103 46 80 115 71 9 99 105 124 74 59 100 95 66 50 78 70 33 13 43 83 118 114 19 7 109 29 42 23 101 60 27 5 87 67 116 88 55 76 122 58 81 97 110 38 77 79 96 89 63 82 8 102 18 65 48 106 91 54 22 25 49 44 12 68 72 2 52 31 17 41 84 10 92 120 35 30 104 86 57 21 117 119 16 51 34 75 26 90 3 39 40 15 37 4 32 107 61 47 113 73 112 125 69 > 60 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.17 40 0.08 41 0.08 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.66 6 -0.81 7 0.05 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.4 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.28 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 6 41 42 43 44 45 46 rings > 46 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965C9700000001 > 151.8808 > 60.988 > 10838868 217 11527407943739205251 117089 54 18272662207847641487 12422481 6 11887680602275274481 12633046 712 17632300042971333009 1361 4 18341336677811114079 13636023 20 18412546547814320779 13782708 43 17489582330148776511 14068700 675 17201360647089915070 15001296 14 18334290964202946205 16708801 149 13984930780700443239 17909252 39 18343021129144935625 20775438 99 18187372029966177386 42626532 9 17632296723172999953 4435113 14 18059863818482626215 513532 50 18334859399035118614 6201320 77 16700355018192980959 77296 10 18410859854322986949 > 908.24 17.19 5.64 3.43 30.87 0.26 3.84 10.67 -8.9 -0.87 -1.8 -4.46 1.99 3.02 > 1977.384 > 494.6 > 2 5 10 $$$$