49786370 -OEChem-04242418013D 60 63 0 1 0 0 0 0 0999 V2000 2.6489 2.9191 0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 3.6225 0.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 -0.1723 2.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -4.9991 -1.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 2.8299 -1.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 1.6318 2.4471 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -3.3253 0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 2.6002 -0.7351 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0797 1.0799 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 0.6250 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 1.6983 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 3.3932 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 3.0850 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -0.6473 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 3.1766 -1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 -1.8184 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 -0.7799 2.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 2.2270 -2.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 0.3739 2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 0.7563 -2.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 -2.3251 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -2.4421 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 0.5066 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6353 -3.4554 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -3.5724 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -4.0791 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 0.5737 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 0.2109 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 -3.9839 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 0.3450 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 -0.0178 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 0.0493 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -0.0861 3.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 0.6382 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 0.8154 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 3.1388 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 4.4715 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 3.2134 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 2.4353 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 3.2329 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 4.1885 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 -1.7529 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 2.5681 -2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 2.2919 -3.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 0.3062 3.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 0.3795 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 0.1534 -3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 -1.8026 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -2.0599 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 -4.0578 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 -4.9605 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 0.7838 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 0.1582 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 0.4079 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9134 -0.2470 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -2.4999 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 -3.6778 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4265 -0.2888 4.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 0.9227 3.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 -0.8515 3.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 29 2 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 11 2 0 0 0 0 6 19 1 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 31 2 0 0 0 0 28 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 49786370 > 1.4 > 3 93 24 89 5 90 91 56 77 105 17 115 64 53 26 31 83 79 100 70 58 86 122 69 62 121 92 51 65 112 94 95 47 28 114 34 82 42 124 118 49 13 76 125 61 102 116 6 63 43 32 2 113 9 68 110 123 8 107 18 108 98 37 27 97 103 23 1 55 99 29 59 104 22 88 71 33 46 85 39 36 66 41 84 10 111 72 38 57 67 96 19 117 15 119 30 21 45 109 106 4 44 60 25 54 35 120 12 81 48 40 7 52 74 16 101 80 11 14 73 50 78 87 126 20 75 > 42 1 -0.36 10 -0.14 11 0.39 13 0.57 15 0.3 17 -0.15 19 0.16 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.28 39 0.37 4 -0.57 42 0.15 45 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.37 6 -0.62 7 -0.8 8 0.34 9 0.14 > 9.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 8 9 10 11 rings 6 16 21 22 24 25 26 rings 6 23 27 28 30 31 32 rings 6 6 10 11 14 17 19 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02F7AE0200000003 > 104.9656 > 45.786 > 12156800 1 12910337663764143750 12788726 201 15539234197700569798 1361 2 18338217329100570791 15297060 5 17337062702201345395 15420108 30 17977378661840412864 17921350 177 18113610196936224642 19315092 285 16479876591156349863 19734167 9 17913747664903503154 1979834 28 18410570700066141105 20764821 26 18337956813068502950 20775438 99 17112359527207039293 21133410 90 16835971307866659623 21315764 371 17916300735409162537 238918 7 17764545938675093098 25222932 49 16879930774624004035 25265897 201 14955394669954749305 27425 322 17345207781666812473 35225 105 17840301456209357575 57527358 35 14979082836437984362 6287921 2 18343028770092351475 66674814 147 17255053282433123598 > 640.7 7.75 6.08 3.09 6.82 2.99 2.23 1.22 3.74 -4.03 -4.16 1.75 -0.77 2.73 > 1396.917 > 347.9 > 2 5 10 $$$$