53383459 -OEChem-05042414593D 69 72 0 1 0 0 0 0 0999 V2000 6.1676 -2.4501 0.2878 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -3.8902 1.1195 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8396 -2.5270 2.4303 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 1.5217 0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 -4.7361 1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 2.3309 -2.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 -3.0466 -0.1291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 1.5624 0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 2.3519 1.3089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 0.2078 -2.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 -0.4445 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -0.7140 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -1.3836 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 -2.1875 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -2.8424 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 0.9763 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 0.8576 -0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3544 2.9068 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 -4.0262 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 1.2075 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 3.2703 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 1.2335 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 3.8780 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 0.2217 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3174 -4.2041 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 4.5796 1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 0.3077 -3.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 5.1796 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 5.5307 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.1457 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 0.6706 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 0.8559 -4.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 -2.0642 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 -0.2478 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 -0.0334 -3.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0764 -1.6152 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 0.5056 -3.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1905 -2.5976 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -0.6417 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3605 -0.0905 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 -0.4500 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 -1.1456 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -1.2482 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -2.3527 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 -2.4633 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 -3.4884 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 -3.1372 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 -0.2080 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 3.6848 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1150 -4.4755 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9123 -3.2884 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8968 -5.0129 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -0.6644 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 4.8618 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 0.9565 -4.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -0.6953 -4.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 5.9216 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 6.5420 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -1.5524 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 1.7311 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 0.9494 -5.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 1.8641 -3.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 -3.1252 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 0.1113 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 -0.0999 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 -1.0505 -3.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 -0.1437 -3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 1.5109 -3.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 0.5517 -4.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 22 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 27 32 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 35 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 36 2 0 0 0 0 33 63 1 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 37 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > 53383459 > 1.2 > 4 34 32 49 30 21 11 28 33 44 36 15 23 41 12 7 43 46 8 27 24 40 50 35 10 39 3 42 31 37 16 18 19 29 5 6 47 38 25 48 22 26 45 20 1 13 9 17 14 2 > 42 1 -0.34 10 -0.73 11 0.06 14 0.3 15 0.3 16 0.57 17 0.42 18 0.12 19 0.57 2 -0.34 20 0.3 21 0.18 22 0.57 23 -0.15 24 0.09 25 0.06 26 -0.15 27 0.3 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 33 -0.15 34 -0.15 36 -0.14 38 1.16 4 -0.57 49 0.15 5 -0.57 53 0.37 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 63 0.15 64 0.15 7 -0.66 8 -0.48 9 -0.63 > 11.6 > 10 1 10 donor 1 37 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 6 18 21 23 26 28 29 rings 6 24 30 31 33 34 36 rings 6 7 11 12 13 14 15 rings 6 8 9 17 18 20 21 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 032E912300000004 > 99.7112 > 50.777 > 10258939 38 17771942478212951860 10305334 12 17049063876289273226 107951 10 17481698663783345424 11049842 53 17403484886971875204 11377469 6 17677341493616354521 11763715 3 18337684086729060232 12107183 9 18271253824343028027 12166972 35 17822003250720167655 12633046 712 18337375141500078021 12788726 201 18194146069575762369 14068700 675 18114170922344870006 14856354 85 18199181785818366826 15324884 4 17059503915484039788 15400415 2 17404296305595893568 15775530 1 17128748889926919900 15927050 60 17335612013194733545 16090146 7 17974850571465589405 19315092 285 18262241122654814980 21716022 299 17968949719643547230 22182313 1 16700329695155584204 23559900 14 18195786674389864729 24893989 43 17050774123698686743 4616759 239 17769345281519391458 613672 6 18052221194392977747 > 722.67 11.35 7.28 3.28 1.61 6.02 5.25 -20.74 -1.76 6.29 -5.76 -5.59 -0.06 -2.46 > 1543.747 > 399.5 > 2 5 10 $$$$