59026356 -OEChem-05092412443D 51 54 0 0 0 0 0 0 0999 V2000 5.1571 -1.6706 -0.6779 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -2.5838 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -3.5783 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 -3.1701 1.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 3.1154 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 3.7843 1.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 0.8625 -0.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 2.2186 -0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 0.5225 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2996 1.9053 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 2.5356 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 3.2486 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 0.0253 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 2.3528 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -0.3636 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -1.7400 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 3.4261 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 -2.2358 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 -1.3545 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 1.9324 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 2.7135 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 1.3199 -1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 1.3277 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -2.4974 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 0.1030 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 0.1107 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -3.4929 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 -0.5016 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 -4.2291 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -4.0866 1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 3.9242 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 3.7481 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 1.7692 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 -0.0076 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 3.8308 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9482 -1.7574 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 3.7966 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 1.7790 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 1.7951 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 -2.7174 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 -1.4908 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 -3.4566 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -4.5043 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 -0.3748 -2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7203 -0.3614 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -5.2893 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9541 -4.1397 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 -3.8086 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 -5.1005 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -4.0617 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -3.7900 2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 17 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 21 2 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 19 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 59026356 > 1 > 1 22 59 15 34 41 6 31 21 4 58 64 25 48 79 67 12 72 74 45 62 66 76 33 61 9 77 51 47 57 14 7 43 32 65 38 55 23 16 50 80 8 54 44 70 29 17 30 78 19 52 13 37 2 5 18 10 60 46 26 11 28 49 71 68 3 40 73 42 53 20 39 75 27 69 63 36 24 56 35 > 38 1 -0.19 10 0.05 11 -0.05 12 0.4 13 0.31 14 -0.3 15 -0.15 16 0.08 17 0.14 18 0.08 19 -0.15 2 -0.36 20 -0.14 21 0.16 22 -0.15 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 0.28 28 0.19 29 0.28 3 -0.36 30 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 44 0.15 45 0.15 5 0.31 6 -0.71 7 -0.31 8 -0.31 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 5 6 11 14 17 rings 6 20 22 23 25 26 28 rings 6 7 8 9 10 13 21 rings 6 9 13 15 16 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0384ABB400000001 > 98.5908 > 40.638 > 10675989 125 17834381698690766807 10693767 8 17626649855086934783 1100329 8 18412269415060303393 11513181 2 17552357670536156806 13122387 1 16896525287083895654 13140716 1 18123193669649663609 14117953 113 17400632727939568973 14725015 67 18051122893740244050 14790565 3 18053389791002784921 14931854 50 18337963302795599436 15297060 5 17698442131017754794 17093844 170 18340768157316809688 19591789 44 18122343755529910963 19930381 70 17979353384586365158 20764821 26 18338803432573727428 21781051 124 18187093892833118305 21857420 4 15690350538624534838 23559900 14 18343024415027538708 3298306 158 18409443653334673341 338550 245 18333736805810163908 3680242 22 18264776449959659977 437795 70 17910981066569348302 463206 1 18410295774582117664 474144 1 18041274371049214658 5265222 85 18117575121729096532 5309563 4 17041768062619885687 6287921 2 17333655977033139515 6433294 58 17980483682787781584 9709674 26 18269558415076432181 > 572.58 9.43 6.39 1.23 2.11 3.16 0 1.3 2.21 -0.71 -1.53 1.21 0.37 -1.43 > 1249.497 > 315 > 2 5 10 $$$$