68856815 -OEChem-05082406033D 57 59 0 0 0 0 0 0 0999 V2000 -0.5172 3.0925 -0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 -3.9309 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 -1.4655 -1.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 0.8610 -0.8963 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 2.2769 0.1861 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 2.7074 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 2.4587 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 3.9837 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 1.1686 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 4.2054 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -0.1912 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 -0.0898 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 3.2491 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7959 1.0048 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 2.0470 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 1.2043 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -2.0928 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9257 -1.2039 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -2.0550 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 1.3458 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 -1.8285 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -2.9746 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 -1.0337 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 0.2428 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 -2.4461 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 -3.5923 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -3.3280 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 -3.6157 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 2.7601 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 1.8414 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6216 2.4240 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4005 3.3103 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 3.9026 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 4.8483 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5107 1.1770 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7927 0.3069 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 5.1203 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 4.3137 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 4.1582 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 3.3332 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7335 0.9659 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4523 1.8356 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2585 0.0756 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 -2.2179 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -1.6278 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -3.1347 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -1.8661 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0459 2.3341 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 -1.1519 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 -3.2039 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -1.8921 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 0.3843 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 -2.1971 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 -4.2763 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7403 -4.1828 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 -2.5548 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 -3.9387 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 11 2 0 0 0 0 4 15 1 0 0 0 0 5 15 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 68856815 > 1 > 3 82 33 109 41 76 11 61 71 122 80 47 103 31 126 53 35 94 24 21 140 129 45 113 66 139 70 137 29 131 37 135 102 69 132 40 92 38 30 112 128 28 123 63 77 7 5 111 96 39 34 117 16 98 118 59 116 81 56 60 143 44 93 124 46 87 12 86 121 19 50 99 136 9 89 127 1 85 32 144 6 26 27 14 23 141 119 95 4 83 78 18 10 64 142 68 106 42 48 125 62 115 74 2 22 138 104 43 97 57 65 88 84 105 110 55 13 91 120 100 72 133 8 15 114 73 17 54 108 67 130 101 58 20 134 49 107 52 90 79 25 75 36 51 > 30 1 -0.56 10 0.28 11 0.41 13 0.42 15 0.48 16 0.31 17 0.1 18 -0.15 19 0.37 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 3 -0.57 4 -0.62 44 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 > 10 > 9 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 3 4 11 cation 3 4 5 15 cation 4 6 7 8 9 hydrophobe 6 12 16 18 20 23 24 rings 6 17 21 22 25 26 27 rings 6 4 5 11 12 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041AABEF00000003 > 99.0847 > 45.843 > 10074138 170 18121184702823083290 10864689 126 18120665626440586069 11093857 5 18050580551214202929 114674 6 17763749784370710821 11578080 2 17487027172679245480 13140716 1 18337102479711927084 13402501 40 18410855417643277905 13583140 156 17181081653653698862 14863182 85 17904216827473498356 14866123 147 18192414304597657330 15274700 208 16699760423042193128 15475509 84 18191023619444819297 20028762 73 18271239418278905197 20715895 44 18343024380767663499 20764821 26 18265075650915130637 21033648 29 17917134113604730058 21041028 32 18191859248709242518 21133410 38 17914341165803969273 21133410 62 18115566173278890005 21133410 90 17416969607350915553 21197605 99 18342455946035061717 21304304 249 18335699382383711408 21344244 78 17834377300623306466 238918 7 18269838618615592367 354706 109 18194095483456784161 373842 8 18265332992380732795 4403749 210 18191568780066733096 484989 97 17838348380684256630 66674814 147 18264187228440557533 86090 222 18124324796162914341 > 549.55 11.36 6.5 1.41 5.97 0.41 -0.16 -4.34 5.68 7.83 -0.4 -0.65 1.18 1.42 > 1156.26 > 309.3 > 2 5 10 $$$$