60192907 -OEChem-05112408303D 53 56 0 1 0 0 0 0 0999 V2000 -3.2050 -1.5783 -1.1137 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -0.5629 -3.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -2.9491 -0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 -1.2359 -2.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 -0.6024 -0.8114 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1414 1.1872 2.1181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 -0.1594 -0.2376 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4921 -0.7021 -1.5005 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0894 -0.5680 0.5011 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6097 1.3395 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 0.1257 -2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 0.4063 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 1.7202 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 -0.9493 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 2.3103 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 3.0715 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 3.6618 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 0.7163 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -1.7374 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8333 0.3343 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 4.0423 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5139 -1.2420 2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7039 0.8298 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1178 0.5734 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0443 0.0417 2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1367 -0.4062 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.5385 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 -0.2133 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 -2.4779 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 -1.1526 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0909 -2.2849 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 -0.8388 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -1.7529 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.5711 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 0.2591 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 1.1045 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 2.0629 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 -0.0227 -4.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 3.3902 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 4.4180 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 0.0921 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2432 -2.7390 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5752 0.9613 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 5.0947 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7783 -1.8550 3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 1.8298 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 1.2380 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7217 0.4278 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 -1.7430 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 0.6637 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 -3.3624 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4602 -1.0026 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -3.0168 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 24 2 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 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 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 60192907 > 0.8 > 1 8 14 25 36 27 39 30 10 26 23 29 5 16 24 42 12 40 18 28 37 21 7 6 11 22 34 19 3 38 17 9 33 2 35 31 41 15 43 20 4 13 32 > 48 1 1.45 10 -0.11 11 0.28 12 0.38 13 0.03 14 -0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.18 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.18 25 -0.15 26 0.03 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 37 0.15 38 0.4 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.75 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.56 7 0.11 8 0.31 9 0.49 > 6.8 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 13 15 16 17 21 rings 6 14 19 20 22 23 25 rings 6 26 27 28 29 30 31 rings > 31 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 0396788B00000001 > 81.8103 > 45.692 > 10622 236 17770761705145013558 11456790 92 18058747879142598131 11991303 11 17535740798618972020 12107183 9 18341900701252995617 12422481 6 17846503599337939125 12760667 363 18335414643543137634 13673619 4 17603585239933567838 13726171 33 13190604011230019071 13782708 43 17313096462993976978 14251764 30 17603588542742429994 14675019 173 17676211256136168589 15021287 119 18343580767641557245 15042514 8 18266456504159872728 15911013 46 17826517961248845291 17492 89 18122061180873189715 17980427 23 17561082544457790333 19246450 95 18199193893183326017 22440779 20 17604139355266304501 2838139 119 11815894544274729338 4258327 124 11095296674151113570 4366758 6 16845569774121096677 437815 12 18040158422048632616 44880168 125 17417807285183090734 46194498 28 16877941668570140750 463206 1 18261669368108724338 504843 32 17684360655779792772 5104073 3 17774160252594000107 513202 73 18262800661945383688 6009941 240 17749390309173626065 6058803 2 17769937101878692597 7226269 152 17346605170698115483 > 614.24 16.3 3.44 2.21 16.53 3.15 -1.79 -13.49 8.03 2.41 0.38 -3.22 -0.73 -1.15 > 1316.785 > 337 > 2 5 10 $$$$