68461092 -OEChem-04262410323D 56 59 0 1 0 0 0 0 0999 V2000 -2.2613 -0.4996 -1.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -2.9152 1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 2.7399 0.7463 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7930 0.4672 0.9675 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -0.3191 -0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 0.7196 0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -0.0608 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 -1.1941 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8748 1.1728 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0340 -0.7260 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8978 1.5618 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 -1.2715 -0.2041 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7926 0.1702 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 -0.5532 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 -0.5830 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 1.0164 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 0.6339 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 1.6254 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 -0.5223 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -1.9252 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.5895 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5387 1.4414 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7560 -0.8901 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 0.6626 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -1.7767 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 -1.7230 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 1.1591 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 0.1981 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 -2.0258 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5233 -1.6010 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 0.9921 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 2.0112 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6671 -1.5598 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 -0.4664 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 1.8624 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 2.4783 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 -2.0368 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3325 -0.2280 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5329 -0.3089 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 -1.1964 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 2.6772 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 -1.2037 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3193 -2.4256 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8834 2.0034 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9375 2.1012 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4283 1.1935 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1218 -0.6501 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3135 -1.8910 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6348 -0.9640 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 1.6036 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -2.7174 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -2.6373 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 0.3903 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 2.0993 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5871 1.3026 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 -3.3215 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 68461092 > 0.8 > 5 133 157 100 143 168 59 141 195 174 183 175 123 158 177 192 51 161 102 142 176 187 193 194 140 163 186 115 146 44 197 147 189 17 138 105 191 171 190 162 97 125 43 54 153 160 69 151 92 66 144 155 178 184 182 159 42 196 40 89 86 129 135 32 188 127 35 126 70 73 96 165 137 78 122 139 24 128 172 41 156 112 50 131 95 136 79 110 181 6 106 62 84 58 49 154 145 98 103 150 8 114 117 124 47 71 81 48 169 180 99 33 152 134 2 94 118 60 77 148 68 149 83 16 39 72 28 101 164 45 20 18 167 26 1 65 46 173 19 25 74 7 13 121 22 179 21 37 30 63 12 109 14 119 90 64 9 113 3 166 132 52 75 91 116 82 4 130 11 93 120 53 88 27 31 185 107 34 80 56 108 170 10 38 111 67 76 36 55 104 15 29 23 61 57 85 87 > 27 1 -0.36 10 0.27 11 0.27 12 0.26 13 0.27 14 0.3 15 -0.15 16 -0.24 18 -0.15 19 0.08 2 -0.68 20 0.28 21 0.71 24 -0.15 25 -0.15 26 -0.15 27 0.3 3 -0.57 4 -0.81 41 0.15 5 0.05 50 0.15 51 0.15 52 0.15 56 0.4 6 -0.66 7 0.28 > 5.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 3 13 22 23 hydrophobe 5 5 15 16 17 18 rings 6 15 17 19 24 25 26 rings 6 4 7 8 9 10 11 rings 6 5 6 12 14 16 21 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0414A22400000005 > 59.6442 > 56.009 > 10 15 18335701680085856233 10299344 5 11169916078947775725 10411042 1 17767129705544827966 10670039 82 15841282470979408323 11524674 6 15430042071945875161 11578080 2 16772369933340770130 11646440 116 16415482653657708867 11719270 70 18202281369110864095 11724838 91 18342738555041452799 12236239 1 17775566450577217367 12516196 113 16660365887616944221 12596602 18 18342461460456890435 12788726 201 17561089077145096920 13533116 47 18114462253875795699 13785724 45 17767128609943012766 14251764 18 18413386549017600599 14341114 176 18335708234421915861 14347424 109 18336259051177349818 14849402 71 18059575848988271961 15142383 8 18259982656571974396 15183329 4 17775284962852994933 15475509 35 17096074785058125906 1577012 14 17989481935846736967 1813 80 16225770696449582119 2026 5 14346891087308553984 20281389 69 18202565085680577921 21033648 29 17988068024022803272 21033650 10 13398367762822009747 21130935 74 18334579006448838427 21150785 3 12967130527346653400 21267235 1 18338235960974798318 21421861 104 18261939779565548658 21792934 111 18341884148786659848 21859007 373 17532926105239503365 22224240 67 18335138717342497979 22956985 138 14058936666409266600 23035841 295 12829208875923098033 23559900 14 18040718087101320649 25147074 1 18130209545471718959 25223398 141 14835547206436827372 312425 54 17748830700694127723 335352 9 18201722860533025932 3383291 50 17095817615823407771 4073 2 18114749350938069675 4340502 62 17530963588516110602 5104073 3 18335980870092369673 5283156 175 11963384142009820757 > 523.1 20.29 2.24 1.06 20.19 0.21 0.11 -5.07 4.57 -2.44 0.48 0.2 0.36 0.33 > 1120.61 > 288.5 > 2 5 10 $$$$