68984071 -OEChem-05082407463D 54 57 0 0 0 0 0 0 0999 V2000 -7.9516 -0.2121 -1.6444 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 0.4640 -0.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 -1.3952 1.7676 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 2.5070 -0.6446 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 -1.9908 0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5279 0.6171 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 1.6054 0.8975 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 1.8305 -0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7841 -0.2295 -2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1095 -1.6944 -2.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9134 -0.9758 -3.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 0.2188 -1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 0.2784 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 1.0302 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 -0.6548 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 0.8490 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 -0.8361 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -0.0842 1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 1.6263 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 2.5476 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 2.8494 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 -2.3268 2.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 3.0976 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 -0.1869 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 0.7896 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 -1.5349 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9361 0.2601 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2416 -2.4360 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 -0.6410 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4470 -1.9891 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 -3.3839 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 0.4723 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3451 -2.3966 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1178 -1.9846 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -0.7844 -4.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 -1.1953 -4.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -0.5272 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 1.1546 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 1.7583 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 -1.5419 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 -0.2417 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 2.9764 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 3.7885 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 3.8489 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 -2.8271 2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -3.1054 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 -1.8225 3.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 1.8793 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2232 1.3064 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 -3.4961 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1162 -2.6894 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 -3.9941 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -3.6749 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 -3.5698 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 26 1 0 0 0 0 5 31 1 0 0 0 0 6 25 2 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 68984071 > 1 > 31 145 133 182 59 166 198 192 54 179 155 161 173 108 153 174 144 141 148 178 80 88 168 52 183 131 35 199 47 62 34 74 94 45 103 185 41 190 197 140 181 60 7 113 22 118 176 167 149 86 1 201 44 100 106 130 195 193 4 134 172 110 136 186 162 147 84 99 93 151 150 123 189 43 56 26 102 66 40 129 180 164 142 187 95 146 2 25 115 98 85 171 116 89 127 3 105 101 67 154 72 55 184 57 96 126 112 51 135 83 165 11 117 87 175 122 139 125 158 61 97 107 160 137 109 114 156 177 17 78 128 202 21 70 91 77 191 9 33 121 49 48 16 120 58 20 119 196 53 28 63 169 5 73 159 111 38 200 39 18 37 13 82 46 29 24 81 71 76 6 143 27 68 14 90 12 138 79 194 104 8 152 10 64 188 203 75 30 50 42 92 32 69 124 23 163 15 157 132 170 19 65 36 > 44 1 -0.19 10 -0.2 11 -0.2 12 0.38 13 0.08 14 -0.15 15 0.08 16 0.05 17 -0.15 18 -0.15 19 0.43 2 -0.36 20 0.05 21 0.48 22 0.28 23 -0.01 24 0.09 25 0.54 26 0.08 27 -0.15 28 -0.15 29 0.19 3 -0.36 30 -0.15 31 0.28 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 39 0.15 4 -0.28 40 0.15 41 0.15 44 0.15 48 0.37 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.57 7 -0.57 8 -0.73 9 -0.19 > 10.6 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 4 7 19 20 23 rings 6 13 14 15 16 17 18 rings 6 24 26 27 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041C9D070000001F > 97.2774 > 40.603 > 10622 236 17317017187977082594 10677351 27 18261685787288629979 11056379 131 18268718220473029680 11315621 246 18409176493409879980 11393246 34 17917721179413922103 12342043 65 17131557137809586772 12661589 4 18130505237571050158 12895836 83 13479126909383565505 12895837 130 12973896943663445543 1361 4 18057900043829584862 13782708 43 17489873717635413622 14068700 675 18341320155014332801 14117953 113 18342167874558297159 14251764 30 17846787278160542436 14767858 380 17676498246003256700 14931854 50 18040718069172163875 15001296 14 18190452942702885769 15082195 135 16732985319344295636 15183329 4 18409444804459521123 15352257 5 17774732974035687878 15510800 12 18060701688907263207 19246450 95 12893684113142534748 21315759 148 17275382084648197376 21424621 283 11241969299928703692 21585481 104 16588855773033812117 23559900 14 18196073664337198737 3004659 81 18261661680180139081 437815 12 18060143162585598245 44249763 50 12901840435935908208 504579 68 17967818232453698358 5104073 3 12750934634509787124 6712543 237 16200141119488305095 86090 222 16916524596276739662 > 591.38 21.29 3.3 2.5 0.42 0.34 0.37 -14.35 14.08 2.87 -0.07 -6.56 -1.6 -1 > 1276.637 > 327.9 > 2 5 10 $$$$