647595 -OEChem-05042412223D 55 58 0 0 0 0 0 0 0999 V2000 -7.0507 -1.1666 -0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 2.5928 -0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3474 -0.6473 0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 -1.2811 -0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 0.9128 0.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 -1.8622 -0.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 0.2892 0.5066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9955 2.4253 1.2468 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 0.3492 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 -1.6145 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7126 -0.3462 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0865 -2.2054 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9947 -0.3284 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8734 -1.7344 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 -1.7678 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 -0.9048 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 -1.8302 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4442 -0.3334 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 -2.2504 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -2.5673 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 -0.9993 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 1.1472 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 -2.5984 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 -1.0306 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 2.8158 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 3.2820 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 4.2747 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 4.2093 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 3.1700 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1241 0.9159 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4594 1.0525 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7372 -1.0962 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 -2.4409 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6911 -0.9598 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5048 0.3992 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4153 -2.8362 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0611 -2.8304 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2764 -2.4013 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 0.3930 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 -0.3652 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0839 0.0403 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 -3.2558 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -2.3021 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 -1.6001 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 -3.1720 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -0.3761 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -2.6872 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 -3.2252 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -0.4518 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 3.0834 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 3.6574 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 2.0227 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 4.9677 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 4.8404 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 2.7371 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 4 16 2 0 0 0 0 5 13 2 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 47 1 0 0 0 0 7 16 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 647595 > 1 > 1 56 51 26 39 15 34 45 20 54 27 13 60 59 35 48 58 23 31 52 41 40 30 32 18 43 29 8 19 36 37 57 10 22 28 17 5 24 46 33 9 25 49 55 50 7 16 11 44 42 6 47 53 38 4 14 3 2 12 21 > 36 1 -0.56 10 0.37 11 0.28 12 0.28 13 0.72 14 0.14 15 -0.14 16 0.72 17 0.1 2 -0.28 20 -0.15 21 -0.15 22 0.72 23 -0.15 24 -0.15 25 0.55 26 -0.04 27 -0.15 28 -0.15 29 -0.01 3 -0.84 4 -0.62 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.62 50 0.4 53 0.15 54 0.15 55 0.15 6 -0.6 7 -0.62 8 -0.87 9 0.37 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 6 donor 1 8 donor 3 14 18 19 hydrophobe 4 3 4 5 13 cation 4 4 6 7 16 cation 4 5 7 8 22 cation 5 2 26 27 28 29 rings 6 1 3 9 10 11 12 rings 6 15 17 20 21 23 24 rings 6 4 5 7 13 16 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0009E1AB00000001 > 85.9655 > 61.022 > 10670039 82 18195826085468981894 10688039 33 18263362504361394050 1100329 8 18339080496466628835 11045515 52 18264209119208129285 11445158 3 18411695526294652775 11578080 2 16952275315221144691 11595378 159 18118111478067395322 11963148 33 17618499222482305395 12166972 35 18040718048040375062 12516196 113 18409730629763647638 12623949 98 17274551897355745758 140371 6 18342470213848327947 14068700 675 18343021077663434696 14400156 266 18058183755730096421 14931854 50 18122654857413083244 15439362 3 18117558646091902988 15775530 1 17827654856503554563 15927050 60 17624970926141356188 15961568 22 18338806624583514364 167882 2 18263931118722979877 1813 80 18410572847164589355 18336668 15 18335423439140469828 18393751 57 18128515190318177066 18681886 176 18411975883973483418 19026451 147 18408327687787036190 20612939 158 18410009983869993695 20771845 171 17898572236035662525 21344244 246 18265614475282837284 23559900 14 18339917233874370955 24771293 8 18343866606637220336 24771750 20 18118980327553139693 249057 3 18339641145319405533 25019877 29 17275098423644202174 25147074 1 18201455687613008985 3178227 256 18336839640888990875 4015057 19 18335140946952706019 4280585 95 18336539426283522043 469060 322 18192439576005463352 513532 50 17916597556457269260 67856867 119 18341332296807152743 9962374 69 18271236236336470767 > 555.18 15.25 5.03 1.22 12.01 7.07 0.05 -14.76 -0.09 -4.5 1.77 -0.58 0.53 -1.95 > 1185.396 > 303.4 > 2 5 10 $$$$