69332953 -OEChem-04242422313D 63 64 0 0 0 0 0 0 0999 V2000 -4.3785 1.3772 -1.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 -1.0994 -1.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -3.2689 1.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -3.2119 0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1533 4.9365 0.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5776 3.9098 1.8169 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8373 0.3333 0.4446 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -0.4538 0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -3.4317 -0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 3.1957 -0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9797 1.1750 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1398 0.3454 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4266 1.9142 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7539 -0.4151 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3165 2.7560 2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 0.5014 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -0.6223 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 -1.8055 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5727 -1.6396 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 -0.9538 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 0.2295 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 0.0637 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 -2.8738 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4079 -4.5132 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 -0.0316 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -3.9940 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 0.3659 -2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 0.6464 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 2.1199 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2285 1.4417 -1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 1.7221 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 -2.7064 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 3.9874 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6963 1.9253 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9840 1.0072 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4912 -0.3770 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2758 2.5664 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7752 1.1946 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9435 -0.4140 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9931 -1.1751 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6302 -0.9261 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3687 0.2658 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4922 2.1341 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9181 3.4719 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 3.3205 2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 -1.1115 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 -2.3027 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 1.0372 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 0.7288 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -3.0929 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 -5.0827 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -5.1645 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 -4.8406 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -3.3795 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 -0.1592 -2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 0.3455 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 1.7408 -2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 2.1974 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6853 3.4324 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3354 -2.0570 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2323 -3.5272 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1388 -2.1162 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 5.5092 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 63 1 0 0 0 0 6 33 2 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 39 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 50 1 0 0 0 0 10 29 1 0 0 0 0 10 33 1 0 0 0 0 10 59 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 31 2 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 69332953 > 1.2 > 1 3 19 16 14 4 22 12 17 21 11 10 15 26 20 5 27 24 7 23 28 13 8 6 25 9 2 18 > 41 1 -0.57 10 -0.55 11 0.3 16 0.69 17 0.12 18 0.09 19 -0.15 2 -0.17 20 0.08 21 -0.15 22 -0.15 23 0.54 24 0.3 25 0.08 26 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 0.28 33 0.78 39 0.37 4 -0.56 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.57 63 0.5 7 -0.73 8 -0.55 9 -0.73 > 15 > 14 1 1 acceptor 1 10 donor 1 14 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 3 5 6 33 anion 6 17 18 19 20 21 22 rings 6 25 27 28 29 30 31 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0421EFD900000001 > 86.8613 > 71.1 > 10675989 125 18412549808116803376 12522641 24 18338518538897962055 12925494 130 18261677077279309770 13533116 47 18262242114523305935 13955234 65 18262238811451102531 14170010 4 18189616055530717506 14415360 78 18051114093548167565 14565420 104 18410291440733437889 14739800 52 18342178843340716481 14849402 71 18338238150510982810 15927050 60 18337954627342203046 17980427 26 18341882022424576926 21033648 29 18264215888171786884 23191077 185 18059849584923622693 23559900 14 17895487954778653279 249057 25 18130224836214129771 350125 39 18042690498485396943 3504750 166 11819264591165252225 5104073 3 18188787067567265579 5385378 56 18334863800606463324 57091435 61 18343022211582422985 9849439 229 18265330784498744644 9896288 288 17756147048903370434 9981440 41 18118684550757644594 > 623.98 19.7 5.89 1.66 40.07 0.49 0.05 16.26 -2.64 -15.11 -3.56 0.38 0.6 -1.79 > 1293.359 > 354.6 > 2 5 10 $$$$