60566335 -OEChem-04242418183D 60 62 0 1 0 0 0 0 0999 V2000 -1.2907 0.8529 0.6355 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 4.2957 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2792 -1.0320 -0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1762 -3.5503 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 -0.5189 -1.2554 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2273 2.3357 1.1237 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 2.1021 -0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7683 1.1159 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 2.6010 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 0.8908 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 2.8239 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -1.2739 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 -1.1616 -2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 3.1239 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 -2.6364 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6832 -0.6625 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 2.4790 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 2.9758 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 0.9529 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 -0.2068 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9867 -3.3874 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 -1.4135 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7523 -2.7760 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 4.3385 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 -0.0636 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 -1.4706 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9321 -1.1843 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3787 -2.4481 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9978 -2.5912 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7640 0.2934 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5307 -4.8045 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 0.5864 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 0.6736 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 3.1358 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5236 3.0301 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4431 1.3738 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7447 1.4193 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 3.8929 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 2.3033 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 1.3750 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 -0.4473 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -1.9598 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -1.5627 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5001 -3.1603 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 0.3871 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -4.4483 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1947 -0.9391 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4660 -3.3608 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 4.5348 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 4.4674 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 5.0899 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 0.9393 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 -1.6535 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 -3.5417 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8538 0.2273 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3980 0.7151 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5526 0.9401 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 -5.0630 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0179 -4.8361 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 -5.5688 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 16 22 2 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 60566335 > 1.2 > 5 117 2 160 10 79 106 186 44 152 142 127 116 64 91 188 49 81 58 27 162 137 99 140 154 21 190 71 4 76 12 62 161 35 129 196 185 118 89 77 110 157 123 183 179 17 147 102 187 11 31 155 169 24 146 52 13 194 33 16 148 128 84 7 143 59 121 40 95 1 193 8 86 168 115 144 136 56 164 39 141 197 34 166 112 108 130 97 18 51 93 22 125 85 180 167 177 149 67 29 87 124 70 43 134 114 48 159 120 126 191 153 109 133 20 174 63 138 105 55 65 181 25 132 163 50 74 26 28 42 111 184 171 41 170 103 32 150 83 145 158 15 46 175 60 75 38 94 113 107 176 66 9 53 189 45 61 135 80 69 182 90 178 101 47 173 14 82 88 165 54 96 36 92 3 37 195 57 172 19 119 30 78 192 23 72 151 131 68 98 6 100 73 156 122 139 104 > 38 1 -0.08 10 0.37 11 0.3 12 0.1 13 0.37 14 0.71 15 -0.15 16 -0.15 17 -0.05 18 0.05 19 0.33 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.36 30 0.28 31 0.28 4 -0.36 40 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 52 0.15 53 0.15 54 0.15 6 -0.73 7 -0.57 > 11 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 17 18 19 rings 6 12 15 16 21 22 23 rings 6 20 25 26 27 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039C2B3F00000005 > 99.3748 > 45.676 > 10 15 10735873984857130045 10169797 241 17989204868123825636 10319688 140 18121502611955507564 10533779 47 18120670278255133307 10864689 126 18335132090793620331 11374522 155 10015579524092998195 117089 54 18411142458855334634 11828532 37 18262245537407064779 11963148 33 18052535757903264118 12342043 65 18343010112601846656 12717326 120 18270125583859077830 1361 4 18409450302244376760 13782708 43 18409731759666782320 14251751 18 18411700942422413692 14347332 77 18408605842564252696 14420673 8 18409729591198700491 14725015 67 18411976949488810914 14866123 147 18341903931412014793 15019793 15 18053661657557587502 15230672 131 18189045409527989161 15510800 12 18130509626673595060 15530120 55 17604733117768418052 16990366 60 18410287038924697074 16993089 31 17605009159896686531 21585481 104 17022903419483710404 23559900 14 18340483499917090913 23569914 152 18125127612309713831 23569943 247 18411702080568019051 260245 28 17756699746575327146 32027 91 18340485677180660201 42767 46 17822005377277521658 4280585 95 18410576193482274127 437795 139 18336546019860174616 437795 163 18409452480277988830 439807 62 18408887326109721052 4461854 278 16464185856017185296 4756088 132 18339067302601967274 50009960 94 18341319089519506318 5718773 13 18411134727918976272 9831232 110 18266458882986114485 9980921 52 17629464557340414919 > 609.26 23.98 6.13 1.18 14.19 0.4 -0.3 -29.45 0.4 -3.49 0.61 1.93 0.1 1.58 > 1273.478 > 348.2 > 2 5 10 $$$$