44143067 -OEChem-04182412533D 56 58 0 1 0 0 0 0 0999 V2000 -2.6223 2.3903 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 2.6299 -2.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 1.7299 0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9729 0.9935 0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -2.4643 0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -2.7443 -0.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 -0.4584 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 -2.8077 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 -1.2095 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 -1.4109 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 0.0460 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 -0.3054 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 1.1352 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 -3.3463 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5427 2.8708 -0.3356 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6497 -3.7338 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8634 -3.4235 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 0.9649 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 3.8196 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 3.5841 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2817 3.1519 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 0.5318 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 0.0494 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 0.7562 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 -1.1100 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 0.3038 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 -1.5623 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -0.8554 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2878 0.4745 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 -1.8833 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 0.1692 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 -4.4099 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 2.0499 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1586 -4.7063 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7260 -3.9120 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2961 -3.2901 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3805 -4.3843 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6626 -2.7578 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9442 -3.5951 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 1.8695 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2562 4.1936 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 4.6868 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 4.2560 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 4.1561 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4867 -1.4250 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 2.8445 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0084 3.8484 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 2.2684 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 3.1253 -3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 1.6587 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -1.6715 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -2.4602 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1970 -1.2616 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9799 1.1463 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5706 0.4790 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4012 -0.5149 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 20 1 0 0 0 0 2 49 1 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 7 45 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 13 18 2 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 44143067 > 1 > 3 21 84 78 88 86 44 57 49 92 93 85 75 48 67 39 91 87 79 30 90 32 19 83 94 54 20 76 82 66 71 96 29 80 89 27 50 33 16 47 70 46 62 14 77 73 22 15 69 42 18 61 35 7 58 56 1 28 24 36 38 55 64 37 13 9 51 41 17 68 95 59 74 81 40 25 34 26 4 45 12 65 8 2 31 43 52 53 63 23 72 6 10 60 11 5 > 34 1 -0.36 10 0.23 11 -0.15 12 0.12 13 0.08 14 0.04 15 0.28 18 -0.15 2 -0.68 20 0.28 22 0.54 23 0.09 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.57 31 0.15 32 0.15 4 -0.36 40 0.15 45 0.37 49 0.4 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.55 8 0.26 9 -0.15 > 9 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 14 cation 3 8 16 17 hydrophobe 5 5 6 9 10 14 rings 6 23 24 25 26 27 28 rings 6 9 10 11 12 13 18 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02A191DB00000003 > 86.9289 > 61.004 > 10165383 225 18268154154534792065 10411042 1 18123188176540187131 105312 117 18189610540729049228 10835480 77 18201715129592315096 11101153 10 18117563044692347772 11809386 21 18260822709441813506 12107183 9 18047747110303228226 12788726 201 18191313868918649875 13073987 5 18409164416437025850 13383668 254 16128082439213489490 13583140 156 17846774139987231820 14347332 77 18338236080315789990 14508225 48 18265886042387116397 14713325 29 18408324376383328371 14790565 3 17764877887743625417 14866123 147 18411423895483054563 15042514 8 18337399343857282771 15230672 131 18119254957181051430 15439362 3 17908140979929519652 15927050 60 18268994172812478351 16087824 20 18410573965216998221 17686467 74 18115866490050910760 17844677 252 18338804515564940352 21033648 144 18269270175837135644 21033648 29 18193547879258194848 21236236 1 18342176653007206353 21307412 95 17698747825953936046 2132832 1 18042408096043592604 21424621 283 17985270672694401217 23559900 14 18270954764857311008 244849 19 17345450708826257424 25019877 29 18201445736263163069 255183 313 18269293308942175897 283562 15 18409443713559440155 4073 2 18341615893761503602 5104073 3 18272937098993109946 5385378 56 17978239257358792145 5969126 39 18200021971447024919 59755656 520 18267022761021476981 6327066 14 18189890912216078509 6669772 16 18054794975230945343 6698420 124 17914346675413358977 > 558.39 16.62 5.17 1.17 34.52 0.08 -0.36 1.35 3.03 -13.64 -0.38 -0.91 0.52 0.93 > 1188.637 > 313.8 > 2 5 10 $$$$