68281315 -OEChem-05102403433D 82 86 0 1 0 0 0 0 0999 V2000 -1.8899 -0.9332 0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 -4.5690 1.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 -3.4934 1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4363 2.5072 0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4134 0.6012 -0.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 -3.3949 -0.4009 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 1.1983 0.1539 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.4388 0.2474 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 5.2145 0.4717 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -1.0842 -1.3858 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4819 -0.3032 -0.7749 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6333 -2.5744 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 1.1347 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -3.9229 -0.1341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1607 -0.4635 -2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -3.7545 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -1.7201 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 -3.1104 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -3.4610 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -5.4433 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 2.5461 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 0.7985 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 -1.1365 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 -3.9220 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 2.5363 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -1.9475 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 -3.3367 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 1.7902 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 3.2728 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 1.0124 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 1.7807 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 3.2633 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 2.5172 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 2.4711 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 2.9340 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9626 3.3783 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0753 1.2860 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 4.3028 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 4.7272 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6156 0.1758 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1788 1.1663 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2594 -1.0542 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8225 -0.0636 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3628 -1.1738 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 -1.0712 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 -0.2683 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -2.6740 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -3.0136 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 1.5979 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 1.7107 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -3.5462 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 -0.5185 -3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 -0.9973 -3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 0.5854 -2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -2.4269 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -4.0864 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -5.9333 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 -5.8287 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 -5.7728 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 2.9795 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 3.2318 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -0.2588 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 1.3923 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 0.9102 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -5.0053 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3929 -1.5469 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1327 -3.9653 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 0.7474 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -3.1799 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 1.2197 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 3.8574 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 1.2099 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 3.8382 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3382 2.2768 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4572 3.0597 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 4.7148 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2912 5.4756 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 0.2458 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5409 2.0277 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9044 -1.9176 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 -0.1569 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8648 -2.1312 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 68281315 > 1.2 > 1 10 72 31 51 65 21 59 50 36 52 25 37 20 26 70 42 9 38 19 27 58 29 64 71 73 55 39 15 77 30 66 14 60 17 74 57 24 45 67 53 22 40 44 18 12 8 13 5 46 28 61 75 69 33 48 41 32 2 62 3 76 47 56 49 54 6 16 23 4 63 7 43 68 34 35 11 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 0411E3E300000001 > 166.7666 > 65.975 > 10305334 12 18412266121089360902 10864689 126 18411983555808057554 11973864 155 18199479779461202249 12133447 93 18411429389183836100 14400156 162 18335989769718391811 14415360 78 18117826721497942837 14725015 67 18198061589823207177 15001296 14 17899686041472959186 15230672 131 18335697222595377954 15439362 3 18121497956501011657 16067689 134 18195252122286139128 21133665 82 18413393134062445182 21814621 53 18131061680295714216 21987440 362 18337114466675344733 22889206 1 18043247938186045851 3504750 166 18128537266048891943 4144715 1 18336554923164615418 4353968 344 18273208738299261287 6371380 46 18342172263619870704 99344 41 18410291372710020594 > 856.23 20.91 7.94 1.35 34.9 2.3 0.36 -15.06 1.42 -10.52 -1.81 0.12 0.04 0.13 > 1848.873 > 464.6 > 2 5 10 $$$$