73981176 -OEChem-04252413173D 49 53 0 1 0 0 0 0 0999 V2000 1.6868 -2.3955 1.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -1.9513 0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 -0.2705 0.9607 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 -0.3188 -0.8704 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 0.0354 0.6964 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 0.9874 0.3007 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1721 0.7159 -1.0505 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3360 1.8361 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 2.0295 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 3.1246 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 2.8486 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 -1.3147 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -1.4009 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -0.2430 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 -0.5388 -1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 -2.1636 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -0.8132 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9274 -1.6703 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 1.4015 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 -0.2573 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 1.9585 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 0.8297 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 -1.4089 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 0.7936 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0095 -1.4536 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8869 -0.3605 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 1.5484 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 0.2599 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 1.2615 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 2.0852 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 2.6335 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 1.8463 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 3.7774 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 3.6648 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8069 3.7988 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 2.3200 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -0.9083 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 0.7621 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 0.1097 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 -3.0496 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8487 -2.1014 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 2.0229 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 1.3572 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 2.8588 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4719 2.1831 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 -2.2716 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2383 1.6401 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2782 -2.3461 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8270 -0.4142 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 73981176 > 0.8 > 1 12 91 42 87 36 49 60 86 41 55 72 69 3 22 10 58 79 53 35 85 77 89 37 50 7 23 65 6 84 80 74 15 24 83 68 82 45 90 54 88 63 62 56 32 16 14 40 48 26 44 64 18 76 51 81 78 75 25 46 52 61 38 57 67 93 20 2 11 71 19 30 27 43 70 59 8 4 92 28 39 47 34 73 21 33 31 9 17 13 5 66 29 > 29 1 -0.57 12 -0.24 13 0.71 14 0.36 15 -0.3 16 -0.15 17 0.57 18 -0.15 19 0.3 2 -0.57 20 0.12 21 0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.66 39 0.15 4 0.05 40 0.15 41 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 6 0.3 7 0.26 > 4.6 > 8 1 1 acceptor 1 2 acceptor 1 4 cation 5 4 12 15 16 18 rings 5 5 19 20 21 22 rings 6 20 22 23 24 25 26 rings 6 3 4 6 7 12 13 rings 6 6 7 8 9 10 11 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0468DCF800000001 > 63.2696 > 40.849 > 10498660 4 17530685450301623421 10670039 82 16515682187204170541 11796584 16 16988285239990656695 12166972 35 18060421279045563494 12363563 72 15698001820893061923 12616971 3 18272943700125273769 14068700 675 18129380411157410130 14251751 18 17203322312835074911 14294032 229 17627519238161889473 14347329 18 15719666542224706093 14848178 96 17968385648862183124 15210252 30 16877949338638348916 15238133 3 14634855462047675252 15475509 84 11315121986273527062 16126227 98 9005328415192597806 17349148 13 17274832319732671262 18681886 176 18201993318222646882 20626108 58 17703512108219831440 20775438 99 17841967156512926943 21033648 144 18113339734382125287 21033648 29 16298386859996080925 221357 26 18187364277312694813 22182313 1 17971207047169871562 22393880 68 18409722950804753549 23557571 272 16199587966217752593 23559900 14 18059846268971499507 238 59 18197792191803870480 25222932 49 14692270825468131164 3004659 81 18271799108457461559 312423 11 18202290216590032337 44317340 157 18408608089185446549 46194498 28 18412826880324241831 465052 167 14261344731316744830 474 4 17895472634777734713 495365 180 18187641444442228664 513532 50 18335972156062642048 574716 61 18408881867390755237 5895379 119 17702960114586038552 633830 44 18113897174119254897 6669772 16 16197877332695138752 67856867 119 18270951440283955848 7471813 234 18271813372070491824 7808743 9 13984961643829184751 9981440 41 17906169912638716760 > 508.39 12.2 2.92 1.66 12.07 1.24 0.05 -1.63 6.41 -3.17 -0.16 -0.3 -0.08 -1.07 > 1120.861 > 272.3 > 2 5 10 $$$$