53384726 -OEChem-05092421123D 47 49 0 0 0 0 0 0 0999 V2000 4.1049 -2.8726 0.7786 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 2.1847 0.1770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 0.3161 -1.4807 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 1.1010 -2.9402 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8157 -0.4256 0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 -0.3368 0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 1.2866 1.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 0.1903 0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6295 -0.6909 0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 1.0799 -0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 1.2968 -0.2227 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -0.2134 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9089 0.7957 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 -1.2124 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 -0.1864 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0150 -0.7643 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 0.7244 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 1.8424 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5362 -1.2910 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 1.0653 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 0.9551 -1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 0.4986 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 0.1803 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 -0.3853 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 -1.7678 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 0.4619 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5546 -2.3031 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4467 -0.0734 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5979 -1.4559 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9085 0.6626 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 -0.6844 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 1.0728 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3173 1.7134 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -1.4583 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2614 -2.1473 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 -1.0547 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8103 0.2985 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 1.9777 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 2.4640 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 2.4761 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2077 -2.3226 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1975 -0.6558 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6305 -1.2792 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 0.3333 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6899 -3.3779 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2702 0.5718 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5281 -1.8726 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 21 2 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 20 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 38 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 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 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 53384726 > 1 > 1 2 19 37 13 48 35 15 44 14 23 28 50 49 22 53 26 27 12 25 20 30 52 45 4 18 51 21 5 47 24 16 41 17 29 9 6 54 3 34 7 42 38 11 39 32 36 43 31 46 55 33 10 8 40 > 34 1 -0.18 10 -0.42 11 -0.42 12 0.27 13 0.27 14 0.3 15 0.3 16 0.57 17 0.57 18 0.36 19 0.06 2 -0.18 20 0.62 21 0.58 22 0.12 23 -0.18 24 0.03 25 0.18 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.24 38 0.37 4 -0.38 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.55 9 -0.66 > 7.6 > 8 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 3 11 20 21 22 rings 6 24 25 26 27 28 29 rings 6 8 9 12 13 14 15 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 032E961600000001 > 60.2323 > 40.598 > 10 15 16128653076272354361 10299344 5 18202847660047122931 10391435 84 18041560355155874546 106641 1 17346594188883353632 11115154 58 17240202102042868069 11135609 127 11963687646502144550 11386260 185 16878224277070155789 11456790 92 12751241359742006846 11719270 70 16200437969951842244 12516196 113 18411698786048274384 12592606 108 18272646888068717031 13533116 47 18412544315038020680 13540713 4 15431752992783833289 13540713 5 15624225806224671220 13617811 41 16660364771115338366 13668630 136 17821730555125309579 13673619 4 18411416198274256768 13685833 64 18334014990509427913 13782708 43 18188204279012015474 13885169 127 18336546028561359505 14251764 18 17988926691017093369 15183329 4 15357696375037016845 15198563 99 17096082481074992452 15352257 5 18412262835012241419 15475509 35 18272359838060893778 15690457 1 18201716262840935471 15716309 27 18131069346600644969 15849732 13 17821447979993503351 16728433 281 14491568142953357479 16992727 255 13190344573303034529 17134984 74 17967249785048179450 1818759 1 18408328796147438339 18335252 114 9079116635382472770 18335252 98 18412543207226419960 19301679 30 16916235351856832212 20715895 44 7925623428432865282 21150785 3 16226047794886129539 21304304 249 18273495680231412191 21781051 124 16845303752463182012 21792961 116 14345793812266662712 221357 26 15647048283578087669 22224240 67 14117798016226795733 22956985 138 16555679040917038102 23516275 137 17916046606432378806 23522609 53 17986419808590768560 23559900 14 18188212104310884984 23576562 1 15503236616488329351 24893992 56 12823286906338068895 249057 3 16443068335420662203 3178227 256 16128372684197030056 3633792 109 17967249789100286493 3711267 37 11747209114383360439 397638 26 14261345860212603863 4340502 62 14261351345265642068 465052 167 17775565321908159988 5104073 3 15338574712594604507 5758199 1 13110964223482155677 59682541 35 15841546400930597274 6081469 158 17385721370914977326 9831232 110 17916032252967355990 > 570.71 26.15 2.1 1.64 33.86 0.83 -0.77 13.66 -0.64 -3.58 -0.07 0.94 -0.58 -0.35 > 1163.321 > 333.7 > 2 5 10 $$$$