439530 -OEChem-04262408593D 63 66 0 1 0 0 0 0 0999 V2000 0.0905 -0.7086 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 2.7855 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -1.9090 -3.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 2.2837 -1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -3.8621 1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -0.0424 -0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 1.7838 -0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -0.9808 -1.1376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 1.0177 1.6312 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 3.9488 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -0.6868 0.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 0.6065 1.9161 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 1.3947 -1.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5650 1.6026 -1.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9776 -0.1149 -1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8970 0.3409 -0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7884 -0.4986 -3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 0.2838 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 2.2019 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 -0.8026 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 2.5330 0.7377 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4353 -0.3070 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 1.6751 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -0.1243 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 0.1975 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 1.1244 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 -0.5746 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 -0.3947 2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8853 -1.4704 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -0.4827 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 -1.9388 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 -1.7590 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -2.5310 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 -4.5915 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 1.9673 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 1.6477 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 -0.5523 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 0.4333 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 1.6953 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -0.0564 -3.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -0.1855 -3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 3.5281 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -1.1954 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 2.3785 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 -2.1296 -4.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 1.9795 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7552 1.8447 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6745 4.2124 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 4.5179 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 1.7036 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 -0.1303 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 0.1969 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 -2.3618 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -0.8693 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -1.8360 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2669 0.5841 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9051 -0.8751 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8901 -0.9880 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -2.4790 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 -2.2146 3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 -4.5909 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 -4.2352 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -5.6323 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 19 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 39 1 0 0 0 0 8 20 2 0 0 0 0 8 22 1 0 0 0 0 9 18 1 0 0 0 0 9 26 2 0 0 0 0 10 21 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 24 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 24 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 439530 > 1 > 1 119 69 124 46 40 98 9 3 107 117 94 41 127 6 71 115 54 103 111 50 32 20 25 16 37 15 97 88 19 66 114 74 67 75 87 45 11 91 79 133 61 29 44 139 140 122 108 104 77 72 106 134 93 33 63 89 12 137 113 48 81 125 27 128 85 138 35 78 135 55 36 52 64 10 42 24 73 39 136 21 105 26 132 118 62 100 53 2 92 110 82 121 31 70 101 47 68 5 109 112 102 28 65 60 18 99 131 58 116 96 76 7 51 34 129 23 80 120 90 56 95 14 22 57 123 130 84 38 4 43 8 126 83 86 30 49 59 13 17 > 45 1 -0.56 10 -0.99 11 -0.84 12 -0.62 13 0.3 14 0.28 15 0.28 16 0.54 17 0.28 18 0.11 19 0.57 2 -0.68 20 0.04 21 0.33 22 0.23 23 0.14 24 0.41 25 -0.14 26 0.47 27 -0.15 28 -0.15 29 0.37 3 -0.68 30 0.37 31 -0.15 32 -0.15 33 0.08 34 0.28 39 0.37 4 -0.57 42 0.4 43 0.15 45 0.4 48 0.36 49 0.36 5 -0.36 50 0.15 51 0.15 52 0.15 59 0.15 6 0.05 60 0.15 7 -0.73 8 -0.57 9 -0.57 > 10 > 17 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 donor 3 11 12 24 cation 3 6 8 20 cation 3 9 12 26 cation 5 1 13 14 15 16 rings 5 6 8 18 20 22 rings 6 25 27 28 31 32 33 rings 6 9 12 18 22 24 26 rings > 34 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 0006B4EA00000001 > 94.5283 > 86.528 > 10010297 198 17905052804345546045 11007060 377 17131250425019222756 12128747 34 18270686346529023550 12422481 6 18202566206787900588 12633257 1 18268452233986496001 13008946 170 14390772990333952302 13782708 43 18412827984796072322 14068700 675 18041558169798345975 14114207 22 16734369523301182171 14705955 166 17916877803152779833 14844126 61 18334582348006578803 14856354 85 18259987063223997566 14955137 171 18413389839332626252 15183329 4 14056996148339129778 15320294 125 17676217862154084811 15348495 7 18343581850115851544 15352257 5 18187929409711194450 15513586 35 14259924316522383971 16993438 75 16198195928298982441 17324776 126 17980189009113878879 17780758 139 18333171669955590281 17913733 40 17274829021261202350 18608769 82 18408603648389898026 19611394 137 18413388752816307056 21033648 29 17560504123678851849 21133410 52 16545234126238233413 22122407 14 16271931497682462473 23536364 44 11746926599459327079 23569914 152 11606139598784471056 23569943 247 15408932389137238654 2838139 119 13398626143616729618 3383291 50 18408891746480596627 397830 11 18340200895253250976 4073 2 18340487773113865354 484985 159 18041547123074317743 5364581 5 18341893047189589241 9953998 17 18335984190076014432 > 635.49 17.11 3.74 2.45 26.61 1.61 0.85 5.48 -9.39 -8.52 -0.39 -0.33 0.5 1.76 > 1362.049 > 348.3 > 2 5 10 $$$$