60025347 -OEChem-03282413213D 49 51 0 0 0 0 0 0 0999 V2000 -5.5795 0.4190 -0.0629 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 0.0624 -0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 -0.0187 0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 1.0359 0.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6606 -0.4450 0.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 1.9456 0.1519 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 -0.5947 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 -2.0924 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 0.4533 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 -0.9976 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 0.5132 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7555 1.0382 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 -0.3777 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -0.6713 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -0.0346 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 -3.1515 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 -2.3418 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 -2.4922 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 0.4069 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 0.8360 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 1.6995 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 2.6834 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6389 2.1241 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 -1.2307 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 -1.2373 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 1.2305 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 -0.3765 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 -1.8907 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5555 -1.3078 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 1.1072 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 1.2070 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1175 1.3340 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 1.9295 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2786 0.4650 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9685 -1.1239 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 -0.6149 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 -0.7120 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 -3.0894 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 -2.9839 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -4.1742 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 -1.9942 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -1.8572 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 -3.4124 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3114 -2.0100 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -2.2523 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 -3.5711 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 1.9955 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 3.7505 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5897 2.6381 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 4 47 1 0 0 0 0 5 14 2 0 0 0 0 5 20 1 0 0 0 0 6 20 2 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 60025347 > 0.8 > 1 128 14 108 87 135 171 23 73 154 60 166 164 139 113 168 99 70 194 71 55 189 115 46 152 84 127 151 131 90 93 116 100 110 56 173 146 78 8 121 107 155 118 174 179 170 76 126 188 165 69 187 72 34 30 117 125 75 21 178 132 97 197 20 196 198 68 153 199 180 83 114 145 102 147 49 158 112 120 88 77 150 160 7 44 106 10 25 137 191 65 35 136 195 182 186 89 92 82 104 62 119 123 79 176 190 19 138 111 142 96 175 193 124 157 45 64 140 95 183 43 59 47 53 41 3 13 9 129 57 2 40 141 54 162 48 167 184 31 134 52 122 103 200 17 109 24 161 98 63 66 177 181 192 80 61 67 22 5 81 185 148 42 74 133 159 94 11 32 101 38 156 143 130 169 50 29 149 39 28 6 58 37 172 105 163 144 18 85 4 36 86 51 12 15 91 33 26 16 27 > 22 1 -0.08 10 0.27 12 0.28 13 0.28 14 0.17 15 0.37 19 0.04 2 -0.56 20 0.72 21 0.26 22 -0.15 23 -0.11 3 -0.81 4 -0.87 47 0.4 48 0.15 49 0.15 5 -0.62 6 -0.57 7 0.27 8 0.14 9 0.27 > 7.2 > 9 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 4 4 5 6 20 cation 4 8 16 17 18 hydrophobe 5 1 19 21 22 23 rings 6 2 3 9 10 12 13 rings 6 5 6 14 19 20 21 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0393EA0300000001 > 57.4944 > 45.748 > 10299344 5 18186802466116099450 10319926 262 18342446071768267656 10411042 1 18123188176814597551 10595046 47 18261112998176334888 11045977 3 18060412538850602048 11227688 84 17329434350778768319 11315181 36 18186521033308417909 11524674 6 17418089918872218519 11545043 162 18060414746452872506 11809386 21 18335415811584721611 12236239 1 17968097508259557616 12616971 3 17313392223021208620 12821665 9 18190186865648525380 13631057 29 18410009983174200883 14844126 61 18410856607544456355 15021287 119 17386012762380363805 15042514 8 18337674235049925275 15183329 4 17749101206419575602 15250474 111 18261660528981659322 15510794 2 17847061070173899406 1577012 14 18113901564076965316 17093844 174 18343578551285283160 17844677 252 18342177821170116128 18927931 339 18342740753853919591 21236236 1 18410574002373810755 21267235 1 18337955701267967611 220451 1 18113899339020122994 2303208 19 17346606283548305958 23081809 10 18040435508386307300 23402539 116 18187082862539092970 23522609 53 17896343371279461500 23559900 14 18272080630172917424 249057 3 18410011031447122189 328310 630 17385734633578653476 335352 9 18411696591947577789 34797466 226 17989215858597210340 397830 11 17488447750197145274 4073 2 18187089468710913458 4214541 1 18411135839920159392 4325135 7 18261112959442521196 484985 159 17676774275146378211 5104073 3 18342739666953011048 5265222 85 18341896345887229274 5364581 5 18056179492182868816 559249 180 18408319982373133363 58260988 114 16733564805221753123 6327066 14 18117270355862079965 67856867 119 18261960760054080340 7062679 117 18409730685845726582 7226269 152 18059857216991382537 > 451.39 19.94 2.84 0.92 41.2 1.13 0.12 -2.04 0.64 -6.41 0.07 0.38 0.33 -1.13 > 928.826 > 263.7 > 2 5 10 $$$$