44015467 -OEChem-04252406583D 49 51 0 1 0 0 0 0 0999 V2000 -1.8638 -0.9428 0.0124 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -1.3441 1.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 -1.4898 -1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 1.5027 -1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 0.7640 -0.0861 N 0 0 2 0 0 0 0 0 0 0 0 0 2.9343 1.2447 0.8847 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -0.2946 -1.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 1.3894 -0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7882 2.8477 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 3.6445 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 1.5012 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 2.9380 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 1.2529 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 -1.2009 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 1.3508 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 -1.6443 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -0.9635 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 1.3024 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6672 -1.8501 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6841 -1.1693 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3650 -1.6123 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 -0.0502 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1291 -0.9626 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 -2.2058 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 -1.5136 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 -2.4945 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 0.8671 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 2.8581 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 3.3504 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 4.6446 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 3.7866 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 1.4841 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 1.0457 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2611 3.4894 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 2.9419 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.2753 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 2.0036 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 1.1030 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 -1.8352 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 -0.6153 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 1.7211 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 1.9925 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1978 -2.1947 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2277 -0.9835 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4386 -1.7720 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 -0.7273 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8372 -2.9483 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -1.6891 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 -3.4569 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 38 1 0 0 0 0 7 22 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 44015467 > 1.2 > 1 160 17 81 82 134 85 15 89 84 64 104 73 74 173 78 153 55 116 11 151 170 30 46 48 75 39 51 21 27 79 14 167 62 42 32 40 152 33 165 156 127 65 164 147 66 139 122 60 77 93 140 7 67 143 169 38 113 88 8 22 94 6 3 110 111 59 2 163 105 83 95 44 162 109 135 49 133 145 101 144 71 150 87 90 24 20 166 126 23 5 99 29 98 155 36 80 34 128 118 112 43 158 26 37 108 45 47 129 96 72 149 41 56 161 117 16 91 172 10 157 63 142 120 168 123 137 121 52 58 31 115 124 4 68 13 92 171 148 57 175 35 12 103 107 54 100 102 141 50 28 69 125 138 130 174 114 146 154 19 9 97 86 18 61 131 132 106 136 25 76 119 159 70 53 > 33 1 1.45 11 0.36 13 0.06 14 -0.01 15 0.57 16 -0.15 17 -0.15 18 0.44 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.17 23 -0.15 24 -0.15 25 0.16 26 -0.15 3 -0.65 38 0.37 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.85 6 -0.73 7 -0.62 8 0.36 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 14 16 17 19 20 21 rings 6 5 8 9 10 11 12 rings 6 7 22 23 24 25 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 029F9F6B00000001 > 47.4712 > 40.615 > 10 15 12463568508335038478 117089 54 18195816163731511646 11809386 21 18189892029017585098 11991303 11 17825101502910062877 12166972 35 17822014254546822855 12422481 6 17917724473902010999 12633257 1 16845293911722467209 12760667 363 18412542119829580339 13004483 165 18270958059087222893 13533116 47 18341048626875495480 13551218 46 18273215313282423430 13782708 43 17989485216695263959 13914758 101 18202281390901717619 14118638 360 18411703201628075840 14211702 104 18410291402257820416 14216079 64 18412261748907657375 14347332 77 18411696556574781458 14420673 8 18053105021822665478 14840074 17 18131351946526816263 14866123 147 18338520725400566337 14955137 171 18266462190912487051 15042514 8 18410858729094899913 15183329 4 17240197729164260294 15927050 60 17979353063054453793 1813 80 17822009839352526196 19301679 30 18341625827936632179 19958102 18 17967801743852819935 20403669 9 18412826885062690542 20691028 202 8574439737677261383 21279426 13 18260255357383907053 21521721 280 8574441950001591799 21682296 61 18337391643081381491 21703447 108 18338508742415845992 23175994 123 18263077881210767149 23536364 44 18188475914060447901 23559900 14 18188487016271287257 2748736 6 9223237325332702599 3004659 81 17749386013968881804 44062 13 18267586806449820176 463206 1 18266171919167994927 508706 21 18338812100082001126 5104073 3 18202560649443514048 513202 73 18413108342780046813 56633871 153 18272088365799413967 59755656 215 18336540504684271205 59755656 520 18121777236491231293 7970288 3 18266178520812199835 > 506.37 16.21 3.58 1.33 9.92 2.44 -0.1 -15.46 -0.35 -1.12 0.12 0.05 -0.35 0.07 > 1051.399 > 287.7 > 2 5 10 $$$$