60079145 -OEChem-04192417353D 55 59 0 1 0 0 0 0 0999 V2000 -4.1532 0.6218 -0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 -2.8665 -0.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8568 -1.8534 -0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2613 2.0747 0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 0.0317 -1.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 0.2063 -2.0666 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 1.5261 0.7953 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 1.9868 -0.9126 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 2.4959 0.7822 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1076 -0.5820 -0.5894 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -1.6596 0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9610 -1.4666 0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3450 -0.4216 -0.8561 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0125 0.0434 0.7367 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5561 -1.7316 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3864 0.6825 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 0.8988 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 -0.3568 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 0.9936 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 1.8301 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 2.8342 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6045 2.3053 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 2.1167 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 0.8367 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 -0.4855 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 -1.3563 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8501 0.7445 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -1.0265 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 -2.7467 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 -2.4155 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8166 -3.2604 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2218 -2.0418 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 -0.6020 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 0.3065 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 -1.8933 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 -2.5931 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -0.8383 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0702 0.2557 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8128 0.5646 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 -2.8815 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 -1.2862 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 -1.0496 -2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1530 2.4575 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 1.4551 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 3.7762 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 3.1064 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 2.8535 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 1.9053 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 2.7878 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5320 1.5025 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 -0.9417 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -0.3845 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -3.4054 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0056 -2.8382 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6643 -4.3363 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 40 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 6 19 1 0 0 0 0 7 17 2 0 0 0 0 7 22 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 44 1 0 0 0 0 9 20 1 0 0 0 0 9 22 2 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 60079145 > 1.4 > 1 102 97 47 9 12 44 69 61 7 115 56 71 31 107 60 110 32 62 10 66 96 6 101 98 54 41 99 30 36 17 105 29 5 35 77 8 67 26 80 78 64 24 75 68 72 63 4 13 19 73 22 49 81 83 88 39 95 50 89 21 18 91 55 37 87 103 92 25 112 111 51 58 104 20 34 52 3 59 45 27 65 86 93 109 82 15 57 114 23 79 116 46 90 28 43 113 48 16 106 42 94 14 70 108 100 76 85 33 2 40 38 74 53 84 11 > 41 1 -0.56 10 0.03 11 0.28 12 0.28 13 0.54 14 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.37 22 0.47 23 0.18 24 -0.18 26 -0.15 27 -0.3 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.4 44 0.4 47 0.15 5 0.05 50 0.15 51 0.27 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 > 7 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 18 cation 3 5 7 17 cation 3 7 9 22 cation 5 1 11 12 13 14 rings 5 10 24 25 26 27 rings 5 5 6 17 18 19 rings 6 25 26 28 29 30 31 rings 6 7 9 17 19 20 22 rings > 31 > 1 > 3 > 0 > 0 > 0 > 1 > 3 > 0394BC2900000001 > 76.0483 > 97.141 > 10764073 3 18268713805762997685 11135609 12 18117543060578499018 11135609 187 18117005579707737884 11756154 67 17906740198475432814 12107183 9 18340492154065183009 12128747 34 18407755928850578341 12422481 6 17560806480976284061 12467345 10 18410294700687423417 12596602 18 17702948170218217090 12778500 126 18272094868052586264 12788726 201 18060143089539675368 13150687 139 17459773587089774692 13402501 40 18040152950814549050 13533116 47 18411420613716642032 1361 2 18336261335921168298 13617811 41 15719663334348801079 14341114 176 18412827958682889902 14904385 45 18115872888782289594 15001296 14 18336824290179437338 15183329 4 18334008402625863649 15264996 163 16886377945980194346 15361156 5 17895202146205814271 15537594 2 18272646879267331350 15799311 1 18115324361164698765 15927050 60 17836929276244387412 16067690 210 16630260176479466418 1813 80 16588019134631604133 20554085 129 15626230087541930679 20775530 9 18118388567613724058 21033648 29 14764362534853394371 21033650 10 15575834981405270900 21703447 108 16982070006350265635 23559900 14 18261950855342277345 2838139 119 10879997943177245299 3117164 225 18413671301260326625 345986 75 18131062702270382008 3633792 109 18115008798151255807 3737641 26 18335698309069395734 404807 14 17762907567307502923 4073 2 18189340228393114896 46194498 28 17312822719053487852 463206 1 18192992836333654226 6086070 43 17274526707736414345 7226269 152 18130228151908361441 7237137 82 11963683243733326729 > 584.6 15.27 3.46 1.37 6.28 0.78 -0.38 4.22 2.09 -2.47 0.72 0.44 -0.05 -1.06 > 1288.548 > 312 > 2 5 10 $$$$