6623298 -OEChem-04262407463D 53 56 0 0 0 0 0 0 0999 V2000 3.3661 -1.9513 -1.0609 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 2.7517 -0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 1.5578 -1.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0415 -0.2358 0.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 1.2559 1.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 1.2547 -1.2542 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -1.6233 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 -0.0098 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7356 -1.9728 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0906 -0.3065 -1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5923 -1.7228 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 0.0971 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4903 1.5763 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 1.9815 1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 1.6932 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 0.8380 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 0.5852 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 1.3887 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 -0.8003 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -0.5298 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -1.3461 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2171 -0.0360 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 -1.3357 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 0.9406 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3182 0.3881 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3465 -2.1977 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 -0.4737 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4332 -1.7673 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6303 -1.7601 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6538 -2.3247 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5926 1.0340 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9942 -0.6237 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9927 -3.0234 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5642 -1.3702 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8747 0.4129 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 -0.1761 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8847 -2.4449 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5536 -1.8790 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 -0.0893 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9962 -0.5379 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 1.8264 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 2.1990 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 3.0548 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 1.7873 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 0.4113 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 2.4625 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 -1.0100 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 -2.4199 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 2.1550 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7158 1.3949 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 -3.2159 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7667 -0.1362 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 -2.4430 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 15 2 0 0 0 0 3 24 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 6 49 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 6623298 > 1 > 5 52 77 72 63 34 17 50 32 67 28 30 3 51 69 48 31 43 49 47 58 24 71 75 2 57 13 66 41 36 73 53 6 37 21 56 27 44 62 12 45 8 46 33 18 35 20 68 54 16 39 78 29 38 42 65 74 15 76 4 25 60 14 22 10 61 70 55 59 19 9 64 7 1 23 11 26 40 > 33 1 -0.2 12 0.27 14 0.3 15 0.54 16 0.09 17 0.12 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.1 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.81 45 0.37 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.27 8 0.27 > 7.6 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 22 23 25 26 27 28 rings 6 4 7 8 9 10 11 rings 7 1 6 17 19 22 23 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0065104200000005 > 77.166 > 45.686 > 10554248 39 17313395508407381110 10674148 151 10737287944463384084 11115154 58 8358258177420542026 11135926 11 18114180797028403163 11475781 23 14345796080135729244 11672396 43 17987238829480083198 11719270 70 18408884035859492746 11724838 91 18410856551973079626 13533116 47 18041005033813593088 13782708 43 17917992750317451795 13914758 101 16878220883655763017 14068700 675 18060422447936421841 14251764 18 18408888426148798120 14461889 52 17346878944830443646 15142383 8 15068341220608530598 15183329 4 18342745143379197991 15728490 51 17846492668751782678 1577012 14 18337403672625362009 19377110 9 17988921141776909228 19958102 18 16805324370851484227 20028762 73 18338520737985300650 21130935 74 18059014960909062306 21223535 225 17023179359197233229 21315759 148 15554177977792221485 21315764 119 13479137865507417464 21521721 280 13326853340148841692 21987483 16 18337948004027275514 22149856 69 17702963447633446267 22864921 47 18131059420857923535 23081809 10 18336559243363378601 23569917 315 18412269402571865606 2747138 104 16128662950565666169 34797466 226 16415482670869219472 3504750 166 18122627150003958545 3633792 109 17313097527929387049 397830 11 15554443011750044441 4015057 19 17896054259597690585 4098825 35 17894628120565821733 437795 51 13686299084357641550 439807 62 18409171039508288915 44880568 143 16298385773553959079 4516262 110 17605008077881568956 474113 269 16951110786937917130 4938544 92 16056613006813889707 5381727 24 17846777396253235950 59682541 35 18059847390248328786 5969126 39 18260825965343801197 59755656 215 14779261990877270080 6431902 208 18272092695622027967 9689198 14 11527948984489150443 > 553.39 23.48 2.45 1.64 22.6 0.16 0.09 -12.44 0.06 1.04 -0.21 -0.05 0.19 -2.89 > 1172.262 > 308.3 > 2 5 10 $$$$