69237510 -OEChem-04192420013D 63 65 0 0 0 0 0 0 0999 V2000 5.1322 -2.9113 -0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 -0.5472 0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -2.1297 0.2993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.0372 1.0707 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 -3.5502 2.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 0.4610 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 1.1479 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 -0.5637 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 3.4034 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 4.7977 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 2.5278 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -1.1492 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 -1.0573 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 4.8821 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 0.9092 -2.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3692 -0.6813 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1272 0.3372 -2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 3.0342 -1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 4.1225 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 -2.5204 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 -1.1459 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 3.1049 2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -2.5068 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 -0.3783 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 2.3881 3.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7839 2.6036 2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -3.1000 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -0.9715 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -2.3324 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -4.0697 2.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 -2.0676 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 1.3214 -2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 0.5633 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 5.1654 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 5.4850 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 2.8675 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 5.9362 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 4.5926 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 1.7004 -3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3672 -1.1122 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 0.6813 -3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 3.7701 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 2.0562 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 3.0346 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 0.4379 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 4.4548 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8058 -3.9203 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 -3.1300 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 0.6822 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 2.4670 4.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 2.8100 3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 1.3290 3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 1.5165 2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 2.7818 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 3.0559 3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -4.1601 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 -0.3171 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 -4.5071 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 -4.8579 3.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 -3.2910 3.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 -1.2836 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -1.6607 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1540 -2.6920 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 31 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 2 45 1 0 0 0 0 3 12 1 0 0 0 0 3 20 2 0 0 0 0 4 13 2 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 3 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 2 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 24 28 2 0 0 0 0 24 49 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 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 69237510 > 1 > 7 49 64 80 88 110 36 101 65 106 73 100 34 122 3 51 76 50 38 114 102 8 55 66 85 115 103 111 32 75 120 116 54 28 83 82 77 52 58 35 113 43 126 79 93 40 124 56 91 33 117 60 44 86 96 109 61 68 87 46 59 31 98 125 119 70 90 67 11 25 2 15 29 37 69 127 27 42 17 30 6 97 105 53 95 78 14 18 74 112 22 84 39 47 123 16 5 99 23 4 45 12 21 107 89 63 10 118 20 104 128 57 13 9 71 24 41 19 94 121 62 26 1 81 48 108 92 72 > 41 1 -0.36 10 0.14 11 -0.29 12 0.31 13 0.41 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.29 2 -0.6 20 0.72 21 0.1 22 -0.28 23 -0.15 24 -0.15 25 0.14 26 0.14 27 -0.15 28 -0.15 29 0.08 3 -0.62 30 0.37 31 0.28 36 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 45 0.4 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.87 56 0.15 57 0.15 6 -0.14 7 0.28 9 -0.28 > 9 > 10 1 1 acceptor 1 18 hydrophobe 1 2 donor 1 5 donor 3 22 25 26 hydrophobe 4 3 4 5 20 cation 4 9 10 14 19 hydrophobe 6 21 23 24 27 28 29 rings 6 3 4 8 12 13 20 rings 6 6 8 12 15 16 17 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 56 > 04207B0600000007 > 118.6944 > 50.782 > 10006869 2 17255671999054902877 10165383 225 17042066013138798577 10816530 145 18116455698843367650 11115154 58 18058151861888239989 11578080 2 17836657684124860971 12156800 1 16915407427579998832 12160290 23 17696782976677503756 12293681 160 17971740091587803031 12788726 201 18049428254184878838 140371 6 18262809449870490942 14713325 29 17056387805136100268 150020 26 18049435143781972096 15064986 96 17977927309515452032 15463212 79 17472132882984184536 15775530 1 17972868431226109927 16114785 44 17980213980278941408 17974551 9 18271253793766761209 1979834 28 17034184692775123427 20775438 99 17689679341658251015 23559900 14 18263913496946645711 283562 15 17973438798192107559 35225 105 17411356325006867800 469060 322 17757008704514494576 550186 7 12876672387306268619 > 612.17 7.62 7.05 3.05 7.68 6.2 2.53 -10.09 -4.51 1.83 4.16 -2.04 1.6 2.81 > 1292.026 > 342.3 > 2 5 10 $$$$