53299575 -OEChem-03282413273D 43 46 0 0 0 0 0 0 0999 V2000 -5.3957 3.0697 -1.1187 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -2.5752 -2.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 0.7757 1.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 -2.1382 -0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 -1.5490 1.4198 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 -3.1717 1.4986 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -0.4274 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -1.5735 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1665 0.8659 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 -2.6465 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7703 1.6008 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -0.4521 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 1.4836 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 2.9281 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -1.5661 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 -2.1361 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 2.8107 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 3.5199 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 0.0822 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 -0.4776 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 -0.4926 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 -2.0598 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 1.1845 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5098 0.0640 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6203 1.7209 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1423 1.1598 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 -1.1925 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 -2.0277 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -3.0561 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 -3.4698 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 -1.2320 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 1.0391 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 0.9459 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -1.7493 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 3.4810 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 3.2917 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 4.5495 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 -0.0563 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 1.6217 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9386 -0.3575 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0424 1.5619 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 -3.5098 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 -3.8442 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 16 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 32 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 21 2 0 0 0 0 5 22 1 0 0 0 0 6 22 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 M END > 53299575 > 0.8 > 2 77 67 31 30 72 50 13 3 22 38 63 36 8 16 47 10 32 40 39 1 42 26 35 15 34 29 81 82 41 48 45 14 28 9 71 27 25 69 62 7 12 56 54 44 33 20 11 64 52 55 18 65 23 4 21 75 43 61 79 60 57 5 66 73 51 6 59 19 24 70 58 37 76 74 46 17 78 68 80 49 53 > 37 1 -0.18 10 0.3 11 -0.15 12 -0.3 13 -0.15 14 -0.15 15 0.09 16 0.54 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 0.31 22 0.41 23 -0.15 24 -0.15 25 0.18 26 -0.15 3 0.03 31 0.15 32 0.27 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.62 6 -0.9 7 -0.18 8 0.18 > 5 > 11 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 5 3 7 9 11 12 rings 6 19 21 23 24 25 26 rings 6 5 15 19 20 21 22 rings 6 9 11 13 14 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 032D497700000002 > 67.0435 > 55.945 > 10319926 262 17895480232390629243 10838868 217 18197188495834362048 10928967 22 12252174190950010400 1100329 8 16895954640217062972 11456790 92 17827927222086472657 12422481 6 18123724678353934848 12633257 1 18040431122554986562 12925494 130 18192995916490402505 12978246 48 18412547642883606384 13402501 40 18263643974384112172 14251764 38 18338231678037530693 150020 26 18337397144127535249 15081414 286 18271534100422384700 151778 21 18265906928365255252 15238133 3 18114185212054141134 15420108 30 17986931090889107862 15475509 84 17249763248403069226 16067690 210 16298680377887900253 16110190 28 18115020918079765020 17093844 170 18338511946387348536 20554085 129 16806444700988019205 20715895 44 18342736265502390425 21033648 29 18114750334733376567 21475661 188 18335981991126098391 21860390 5 18129389198064639662 22749437 52 18270683194017311848 23227448 37 18412545422902381567 23559900 14 18340495447757018130 238918 7 18263914458687445893 3298306 158 18410289190708865845 469060 322 16970554902387153778 474 4 18343865489650544823 5048184 11 18053949729867211068 5081480 168 17557734398259234958 508706 21 18186239515877874277 5252454 2 17840884180319063304 > 511.14 11.35 4.22 1.46 6.22 1 -0.02 7.5 -1.89 -1.3 0.23 0.31 -0.36 2.3 > 1126.958 > 276.7 > 2 5 10 $$$$