35596394 -OEChem-03182423143D 50 52 0 0 0 0 0 0 0999 V2000 -0.9006 -0.5077 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -2.0122 -0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 0.6823 -1.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 0.8684 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -1.1411 0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 1.9367 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3906 1.6879 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 3.2969 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0548 1.8771 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 3.4833 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7303 3.2417 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 -0.2784 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -1.2480 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -2.1777 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 -0.1772 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 -2.3304 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5108 -0.2041 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1442 0.8955 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -1.3548 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 -2.7891 1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5087 0.8444 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 2.1403 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6066 -1.4060 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -0.3064 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 -2.7505 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 -2.2707 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 1.9436 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 0.6815 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 2.3912 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 4.0916 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 3.4199 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 1.0872 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 1.7704 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 4.5007 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 2.8026 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 4.0267 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 3.3162 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.9475 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 -1.8045 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -2.8648 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 -2.2182 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 -3.1121 2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 1.6927 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 2.6832 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 1.9086 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 2.8156 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 -2.3014 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3026 -0.3463 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3848 -3.0356 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 -2.0649 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 39 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 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 25 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 35596394 > 1 > 1 14 48 2 58 43 38 49 67 42 31 46 55 35 29 22 69 28 54 72 63 39 53 61 6 32 70 56 19 73 34 23 20 13 40 52 21 71 45 18 57 25 11 62 51 26 75 36 9 10 4 24 66 16 37 44 33 30 12 59 50 15 64 3 68 74 27 5 47 7 41 65 8 60 17 > 31 1 -0.57 12 0.62 13 0.12 14 -0.11 15 0.54 16 0.09 17 0.09 18 -0.14 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.01 3 -0.57 38 0.37 39 0.37 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.54 50 0.15 6 0.3 > 8.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 16 20 25 26 rings 6 17 18 19 21 23 24 rings 6 6 7 8 9 10 11 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 021F286A00000001 > 58.635 > 40.601 > 10319926 262 18338784647199340394 1100329 8 18408610275345399373 11405975 8 18411133594353714794 11646440 116 18116724095961556483 12107183 9 17975970973961986506 12293681 4 18129947754625479232 12422481 6 18267329636740446171 12788726 201 18191886705912920110 12930653 34 18411984628700990838 13073987 5 18409158923358100402 13140716 1 18410016558632032829 13583140 156 17988921167742093214 14178342 30 18260828177177715566 14713325 29 18411983533478821579 14866123 147 18262800648881406778 14955137 171 18046636878200152675 15042514 8 18335425668576519453 15131766 46 16341156917223556288 15338160 23 18340494442792511368 15775530 1 17984450475843331247 17844677 252 18412266172918761334 21033648 29 17845637223652825378 21236236 1 18409728465120995559 22182937 141 18341613672572711536 22224240 67 18267592300035323641 23557571 272 18411139164430399374 23559900 14 18261945357862811662 23845131 108 17977111158998744041 25147074 1 17822591489783140308 283562 15 18335415790189103883 312423 11 17895204354357009828 350125 39 18409734001692276428 392239 28 18340779178081806361 4058900 60 17835245541116095545 4073 2 18410012105605320218 469060 322 16877655777454536751 5104073 3 18337660963495291266 5171179 24 17772736389890348657 59755656 520 18263928726357240932 6004065 56 17907290306397939903 79837 15 18266748969567296249 9981440 41 17845365557727381767 > 507.5 12.02 4.29 1.21 16.35 1.64 -0.15 -1.62 2.46 -7.25 1.4 -0.69 0.05 0.75 > 1082.223 > 279.1 > 2 5 10 $$$$