135440466 -OEChem-09272321133D 60 64 0 1 0 0 0 0 0999 V2000 -2.4401 2.7212 1.4975 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7820 0.0890 -0.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 4.4409 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 -3.7684 -0.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 -0.6397 -0.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 -0.8136 -0.6299 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -2.4622 0.8469 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 0.7911 0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 -2.4996 -1.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 -0.6933 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6231 -0.7073 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -1.1327 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2818 0.3098 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7539 0.2960 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 -1.1083 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3503 -2.1402 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -0.5770 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 -2.6866 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7461 -2.1687 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -1.6485 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -1.5150 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6502 -0.3482 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -3.7945 2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 2.0961 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 3.1444 1.0054 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7559 -2.7000 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 -0.2651 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 3.1638 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 -1.3156 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 2.9579 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 3.3885 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 2.9770 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 3.4073 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 3.2017 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7795 -0.4530 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6144 -1.7011 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9893 -1.7234 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8292 -0.4943 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9193 1.3416 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1149 0.1931 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1961 0.1680 -2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3887 1.3279 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 0.2288 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6216 -2.6133 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -0.1019 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -4.6682 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 -4.1043 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -3.4731 3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 2.1621 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 2.3316 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 2.9443 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 0.7163 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 0.6390 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6572 -3.2668 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8014 -1.2888 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 2.7811 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 3.5622 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 4.4179 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 3.5837 -2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 3.2177 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 25 1 0 0 0 0 3 58 1 0 0 0 0 4 26 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 45 1 0 0 0 0 7 16 1 0 0 0 0 7 20 2 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 8 52 1 0 0 0 0 9 26 1 0 0 0 0 9 29 1 0 0 0 0 9 54 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 135440466 > 1 > 1 92 12 113 60 52 105 121 35 82 24 40 76 133 81 75 115 28 127 50 91 95 43 106 55 103 122 18 77 130 30 112 38 104 102 53 13 21 135 85 46 62 26 109 79 49 119 117 120 93 110 83 5 107 64 72 118 27 70 99 100 132 29 98 97 87 61 111 78 90 37 108 63 124 39 67 48 74 59 131 8 65 34 56 17 36 116 80 134 88 41 68 16 31 54 14 89 84 7 123 32 114 129 23 44 51 125 94 66 126 45 73 11 58 101 19 96 9 6 47 10 4 57 69 25 71 33 2 128 20 42 15 86 3 22 > 46 1 -0.18 10 0.37 11 0.37 12 0.1 13 0.28 14 0.28 15 -0.15 16 0.23 17 -0.15 18 -0.14 19 -0.15 2 -0.56 20 0.14 21 0.06 22 0.1 23 0.14 24 0.37 25 0.42 26 0.62 27 -0.15 28 -0.14 29 -0.04 3 -0.68 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 -0.15 4 -0.57 43 0.15 44 0.15 45 0.27 5 -0.84 52 0.4 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 0.03 60 0.15 7 -0.57 8 -0.87 9 -0.54 > 7.2 > 15 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 6 donor 1 8 cation 1 8 donor 1 9 donor 3 6 7 20 cation 5 6 7 15 16 20 rings 6 12 15 16 17 18 19 rings 6 2 5 10 11 13 14 rings 6 28 30 31 32 33 34 rings 6 9 21 22 26 27 29 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 0812A85200000001 > 102.3678 > 76.232 > 11513181 2 17989213645928969341 12107698 1 18202279165259280573 12645989 146 18200597986491059430 12788726 201 18262798437279191378 13140716 1 18192989546683831922 13402501 40 18335133215352157492 140371 6 18336560364307346102 14725015 67 18263063462530716768 150020 26 17977391864432068585 15351339 4 17971748874727825882 15420108 30 17767385148734416640 15439362 3 18337668745612833181 15775530 1 17755880945150635011 17093844 170 18265043816053699344 19311894 1 17332811548230565990 20554085 129 16371266885122406843 20642791 35 18410851075056340443 21033648 29 17822281418914029575 21133410 38 18130517374668288833 221357 26 18341049614844710606 23559900 14 18412262865224803114 24771750 20 17973461071692038381 24893992 56 18260544533870105515 4015057 19 18341890857241207195 4144715 1 18263935496012170611 469060 322 17605287180938825909 550186 83 17460008868279997968 > 659.06 11.97 5.82 1.54 8.68 3.29 -0.05 -4.04 4.04 -4.42 -1.41 1.23 -0.12 2.12 > 1437.949 > 359.6 > 2 5 10 $$$$