54693363 -OEChem-05052402503D 43 45 0 0 0 0 0 0 0999 V2000 3.4834 0.0869 -1.7913 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 2.8832 -0.6156 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3808 -0.9363 -0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 3.6211 -0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -2.9242 -2.4052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -3.6778 2.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 2.6234 1.1878 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -1.5294 1.4767 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 0.6653 0.6676 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 0.7805 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 2.1826 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 0.3222 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 -0.3620 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 0.5834 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 -1.1802 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 3.3095 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 -0.6798 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 3.6418 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4259 -0.7852 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 0.1602 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0942 -0.5242 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 1.1775 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 -2.5431 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -3.3752 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -2.8839 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0042 -0.6362 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 0.7432 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 0.0654 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 2.9047 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 2.2102 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 2.3977 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -0.5696 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 1.1175 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 4.7290 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 3.2988 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9272 -1.3174 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9039 0.3966 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -1.1343 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 -4.4332 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -3.8808 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0222 -1.0370 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4984 -1.1364 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0923 0.4443 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 16 2 0 0 0 0 5 23 1 0 0 0 0 5 40 1 0 0 0 0 6 25 2 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 31 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 8 38 1 0 0 0 0 9 17 1 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 20 2 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 54693363 > 1.2 > 1 125 110 68 64 86 99 8 94 35 50 4 13 46 111 96 81 114 7 63 67 82 142 95 56 57 77 33 39 131 87 139 70 105 113 3 129 132 104 22 27 65 106 42 62 89 75 32 69 14 115 6 28 138 38 80 66 30 41 60 130 58 45 85 116 11 10 24 118 12 112 108 123 97 126 100 76 101 88 52 59 133 31 122 79 135 55 48 102 40 53 92 73 84 26 103 37 51 124 44 119 134 136 72 23 121 137 49 16 127 43 21 128 91 78 141 74 140 47 20 61 29 109 90 19 107 17 98 83 117 25 120 93 34 36 5 71 18 54 15 9 2 > 34 1 -0.08 10 0.14 11 0.3 12 -0.14 13 -0.15 14 -0.15 15 -0.01 16 0.57 17 0.29 18 0.29 19 -0.15 2 -0.29 20 -0.15 21 0.08 22 0.43 23 0.12 24 -0.14 25 0.62 26 0.28 3 -0.36 31 0.37 32 0.15 33 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.45 5 -0.53 6 -0.57 7 -0.73 8 -0.49 9 -0.57 > 8 > 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 1 9 15 17 22 rings 6 12 13 14 19 20 21 rings 6 8 15 17 23 24 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 03428DF300000001 > 56.8348 > 50.83 > 10675989 125 18339646749598333457 114674 6 18336833073493091560 12553582 1 17976553710396723322 13533116 47 18202003270273398721 13617811 41 16588016940831756647 14848160 33 18410568453439451639 15003188 105 18335416837955200634 15183329 4 18273494573163908645 15324115 91 17967252009265659958 15484559 13 18339079414482452060 15664445 248 18408046216831687676 15721738 15 17972305236591811383 17492 54 18117015449526564892 1813 80 18130503042446505763 19026451 147 18411132502989234722 20645477 70 18340484564504685613 20775530 9 18193570960226748882 21285901 2 18040986376149125245 238 59 18336561485705111314 239999 70 18411983563533082198 345986 75 17775569711027348001 46194498 28 18042403693955756797 463206 1 18127406972036823941 58260988 114 13322123087256894740 5951187 136 15502378941135313863 59682541 52 18340750617018396765 68570916 9 10737280231240372789 70251023 43 18198072382353660230 > 504.35 11.75 4.83 1.74 25.3 0.32 0.2 -2.97 4.83 -7.67 -0.77 -0.42 -1.12 0.08 > 1051.042 > 288.3 > 2 5 10 $$$$