3168637 -OEChem-05092422413D 49 51 0 0 0 0 0 0 0999 V2000 5.1088 1.8145 0.0310 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 4.5358 -0.1991 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -1.7949 2.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 -2.6705 -1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0717 1.6301 -0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 -2.1576 0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 0.4259 0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 2.8455 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 1.8923 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 -1.9018 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -0.4575 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 -2.4228 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3953 -2.2927 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 -2.2354 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 1.6514 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 0.1079 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 -2.8750 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 1.8272 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 -2.5003 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 -3.1400 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 -2.9528 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 2.7654 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 0.8230 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 2.9857 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 1.6956 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 2.6997 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 0.7572 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 -1.6326 3.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 0.5767 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -2.2145 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 -2.4845 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 -1.8252 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 -0.3804 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 -3.0442 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -2.3766 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0083 -3.4907 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 3.6902 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 1.0124 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 -3.1570 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 3.4849 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 0.1030 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 3.4155 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 -0.0392 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 -0.8636 2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 -2.5860 3.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 -1.2770 4.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7430 0.6740 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3879 -0.4073 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4173 0.6715 -2.0290 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 24 2 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 13 2 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 8 37 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 14 19 2 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 23 41 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 3168637 > 1.2 > 6 67 70 116 18 123 171 93 89 33 176 46 7 164 34 163 108 166 40 150 47 82 156 10 130 84 145 154 43 107 111 45 110 8 160 168 17 143 113 66 128 105 76 172 115 75 65 109 151 96 144 138 159 79 129 68 55 35 25 139 88 51 157 23 133 19 41 32 175 106 78 117 52 112 140 74 86 90 81 73 57 158 126 100 22 63 102 59 137 53 141 61 80 42 21 121 83 36 149 48 147 104 162 127 71 173 132 135 29 122 27 77 167 136 169 142 125 152 56 12 174 95 3 62 38 170 49 99 131 4 119 13 9 134 148 118 37 1 91 94 20 120 5 72 153 98 69 101 30 24 58 26 124 97 39 92 114 31 54 14 44 87 60 103 50 146 2 11 64 165 85 155 161 16 28 15 > 41 1 -0.08 10 0.24 11 0.05 12 0.12 13 0.57 14 0.08 15 0.44 16 -0.11 17 -0.15 18 0.12 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.5 25 0.08 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.55 7 -0.57 8 -0.49 9 -0.55 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 donor 3 7 8 15 cation 5 1 7 11 15 16 rings 6 12 14 17 19 20 21 rings 6 18 22 23 25 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0030597D00000006 > 109.6597 > 55.853 > 10616163 171 18339642355856455556 10816530 90 17976782628608232895 1100329 8 18411131471985957213 11135609 187 18410003326107267501 11513181 2 18060700567636398198 12156800 1 15248114858899146262 12422481 6 18120967072767635395 12633257 1 18189041041562027938 13122387 1 18194399979315009388 13140716 1 18409720782173550472 13402501 40 18408323272249497312 1361 2 18341329990219836621 14725015 67 17974842874651612128 14790565 3 18197216941106908941 15664445 248 17474103203642151937 15968369 153 18128244791602491211 17492 54 18264193752136806855 19591789 44 18267018354205761197 19930381 70 18052537664747177159 20737093 15 17838293521726050613 20764821 26 18267302208631147204 21133410 90 17131264787379188305 21197605 99 18411422855916430183 22113638 7 18411131442011006420 23227448 37 18411980265109014247 23559900 14 18268420416030646721 3027735 51 18051692449638001539 338550 245 18262519328539148252 38695281 34 18339638924489199093 392239 28 18265059029112055555 463206 1 18410852174600130044 5081480 168 17271484277320563878 5171179 24 17697871819723165496 6287921 2 17697880267923264739 653340 110 18055060228158636472 > 566.97 9.13 5.68 1.51 3.15 1.55 1.15 3.23 -1.13 -0.88 -0.63 -1.26 -1.48 0.41 > 1187.657 > 322.5 > 2 5 10 $$$$