16063765 -OEChem-04242420173D 77 81 0 1 0 0 0 0 0999 V2000 -0.6293 -6.4551 0.0448 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1720 -1.2768 -1.1404 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 0.3714 -2.5396 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0715 0.6458 -0.6677 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 3.9723 0.7624 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 4.5154 0.7211 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 4.2264 -1.1428 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -0.4818 2.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3592 2.1752 -0.0453 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.7184 1.1911 0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 1.7316 0.1693 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 -0.3966 0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0354 0.8300 -0.5240 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0645 0.6550 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8074 2.1795 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5777 0.7640 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2965 1.3899 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5974 2.4830 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0966 2.4469 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 0.7911 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0867 -0.5802 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -0.9924 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -0.0441 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1032 1.2932 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 -1.0218 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 -2.4121 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 -0.6098 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 0.0114 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 -1.0728 2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 -2.4737 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -3.0871 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 -0.5549 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -3.1016 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 1.3327 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 -0.4286 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 2.2717 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 0.5104 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -4.4531 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -2.3811 -2.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -4.4676 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3514 1.8605 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 -5.1434 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9574 0.0706 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 3.7155 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2169 0.0836 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7353 1.1196 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2772 -0.3993 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1135 1.6680 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2162 3.1944 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 -0.2593 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 1.4206 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7031 2.0539 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0830 0.6840 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8187 1.7684 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8560 3.4823 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8332 3.2947 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 2.5568 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8885 -1.3149 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 2.0807 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -0.1020 3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -1.3505 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 -1.8062 3.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 -2.9610 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -3.0857 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -2.5352 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2635 -0.0006 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 -1.6157 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -0.1624 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -2.5921 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 1.6634 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 -1.4729 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -4.9926 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 -3.0660 -3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -1.5432 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 -2.0237 -2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 -5.0052 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 2.5927 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 6 44 1 0 0 0 0 7 44 1 0 0 0 0 8 27 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 20 2 0 0 0 0 11 24 1 0 0 0 0 12 23 1 0 0 0 0 12 27 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 33 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 40 2 0 0 0 0 33 69 1 0 0 0 0 34 36 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 41 2 0 0 0 0 36 44 1 0 0 0 0 37 41 1 0 0 0 0 37 43 1 0 0 0 0 38 42 2 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > 16063765 > 1.2 > 1 6 47 46 12 44 10 5 39 28 23 34 35 20 41 30 36 42 16 18 40 31 19 15 25 24 33 45 29 26 43 9 37 22 4 27 17 38 21 13 11 32 3 7 8 2 14 > 46 1 -0.19 10 -0.84 11 -0.62 12 -0.48 13 0.27 15 0.27 16 0.37 18 0.27 19 0.37 2 -0.34 20 0.41 21 -0.15 23 0.12 24 0.16 25 0.2 27 0.57 28 -0.14 3 -0.34 31 -0.14 32 0.3 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.14 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 -0.15 42 0.19 43 1.16 44 1.16 5 -0.34 58 0.15 59 0.15 6 -0.34 69 0.15 7 -0.34 70 0.15 71 0.15 72 0.15 76 0.15 77 0.15 8 -0.57 9 -0.81 > 9.4 > 9 1 8 acceptor 1 9 cation 3 10 11 20 cation 3 25 29 30 hydrophobe 5 9 13 14 15 17 rings 6 11 20 21 22 23 24 rings 6 26 31 33 38 40 42 rings 6 28 34 35 36 37 41 rings 6 9 10 13 16 18 19 rings > 44 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00F51D1500000001 > 164.1834 > 45.758 > 11062273 19 17689991246419899423 11991303 11 18341326786322434303 12342043 65 13769310992531627570 12522641 126 18194682570978676479 12522641 33 18337671920162857439 12633046 712 17059228110249145122 12788726 201 18052520356309328419 13150687 139 18410582751248748791 13782708 43 14331977478797251077 14190465 44 18198605812833300545 1454969 45 18410849933507909533 14790565 3 18410852157957895801 15064981 194 18190754221837115005 15131766 46 16371867303900982052 15200665 1 18341334495493324539 15276724 80 17981331401920756927 15357212 105 18117574035297542908 16090146 7 18201170887561075401 18365409 1 18411138086832049831 19301679 30 9655309132634463740 20505436 4 17894911836893398010 21716022 299 14978564863038748143 21781055 127 18058166129289452154 23559900 14 18272087240865498866 249057 3 18411983564060180556 27425 322 18410572907289162423 4408954 64 15651596014078893219 5109719 28 18339086987116690265 5219985 9 9295280643337026031 6609424 69 16805593720850702117 6898599 12 18192997251470181949 > 828.79 21.28 6.17 1.76 24.37 6.54 0.06 -23.16 -8.13 -1.05 0.3 -1.24 0.75 -1.17 > 1807.121 > 455.6 > 2 5 10 $$$$