3035047 -OEChem-05062401433D 53 56 0 1 0 0 0 0 0999 V2000 1.8615 0.0299 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -0.2247 0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 2.4443 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -4.7028 0.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 1.1739 1.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 -0.9356 -0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 4.3304 1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 0.9855 -2.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -0.5766 1.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1707 -2.5379 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 -0.3338 -1.9064 N 0 0 1 0 0 0 0 0 0 0 0 0 2.0897 4.2892 -1.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 -1.9820 0.1328 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0427 -2.6153 -1.1387 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7130 -0.4739 0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7688 -1.7372 -2.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 0.3494 0.8399 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6498 0.4606 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 0.1091 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -3.6596 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 1.7700 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 0.8642 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 0.1642 -2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -3.4815 1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0757 -0.5029 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 0.9238 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 0.5748 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -0.1956 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 3.7396 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 0.6320 -2.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 0.3495 2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 0.7690 3.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -2.5351 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 -3.6072 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 -2.0656 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -1.8424 -3.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -0.1674 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 1.7369 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 2.3206 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -0.1096 -3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1121 -4.4540 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -3.0418 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -2.8282 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 1.2557 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 -0.8200 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 -0.4138 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2662 0.8640 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 0.3409 -3.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 3.7590 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 5.2421 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 0.6830 4.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 0.1125 4.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 1.7955 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 20 2 0 0 0 0 5 22 1 0 0 0 0 5 31 1 0 0 0 0 6 25 2 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 29 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 3035047 > 1 > 1 3 8 2 6 9 4 7 5 > 39 1 -0.26 10 -0.36 11 -0.49 12 -0.8 13 -0.05 14 -0.05 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.43 20 0.57 21 0.28 22 0.08 23 -0.15 24 0.06 25 0.66 26 -0.15 27 0.09 28 0.06 29 0.78 3 -0.43 30 0.42 31 0.66 32 0.06 33 0.1 34 0.1 4 -0.57 40 0.15 44 0.15 48 0.06 49 0.37 5 -0.23 50 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.57 > 9.8 > 9 1 12 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 18 19 rings 6 18 19 22 23 26 27 rings 7 1 10 11 13 14 15 16 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 002E4FA700000001 > 112.8671 > 46.711 > 10006869 2 17625276581372811923 10764073 3 15038307110516870196 10906281 52 17169558393688986549 11578080 2 17604443988801958005 11582403 64 16594158842216431237 12156800 1 16394708738523610701 12633257 1 18195837199762753475 12788726 201 16916206781898149991 13149001 5 18338509859069633508 13583140 156 17530963605437276776 13911987 19 18261398806574587758 13965767 371 16613423518274644202 14955137 171 17773623592547029416 15219462 58 17542242159217793638 15439362 3 18194379286200546596 20691752 17 18200039417709481246 21330990 113 17112979024235550968 22149856 69 15263165748146179161 229495 10 17460337627194547020 238 59 18337379483733021791 350125 39 17903921411481103440 35225 105 17621311768391988745 394222 165 18055886957807067389 > 590.78 6.77 4.59 2.88 0.24 0.07 1.05 1.85 -0.27 3.04 1.12 -4.08 0.33 0.65 > 1281.267 > 317.4 > 2 5 10 $$$$