25138017 -OEChem-04242423333D 48 50 0 0 0 0 0 0 0999 V2000 0.0314 -2.7324 -1.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 -2.4229 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 1.3648 -0.3427 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 1.8011 -0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 2.2751 0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 4.0678 0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 -3.7964 0.8329 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 -0.0734 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2526 -0.7580 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -0.0331 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7185 -0.2713 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 -0.5078 2.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 -2.1463 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -0.6965 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 -2.8095 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -2.0847 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 2.2784 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 3.6183 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 2.7372 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 0.9853 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 -0.1190 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 4.4757 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -1.3943 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 0.8143 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 -1.5652 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -0.4608 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 -2.5464 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 1.0081 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5821 0.0625 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5383 0.3111 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -1.3198 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 0.0745 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7472 -0.3477 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 -1.5662 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 -2.7336 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -0.1570 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 1.8252 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -3.8911 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 3.9913 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 3.0315 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -0.0002 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 -2.0802 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 5.5468 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9335 1.6666 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 -2.5238 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9218 -0.5927 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 -3.9859 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -4.6155 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 42 1 0 0 0 0 2 27 2 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 17 2 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 6 19 2 0 0 0 0 6 22 1 0 0 0 0 7 27 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 29 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 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 25138017 > 1 > 1 33 118 20 82 63 186 201 57 194 146 153 65 94 21 195 2 161 183 95 16 206 123 147 171 9 3 134 19 83 170 13 160 142 156 187 59 97 98 25 149 128 31 36 127 49 165 61 130 162 190 135 32 71 14 207 23 181 126 129 185 75 163 169 80 90 52 110 37 96 189 168 180 204 111 119 40 167 81 106 107 8 12 152 179 193 85 104 202 39 64 93 115 103 178 114 55 51 26 116 144 73 58 86 112 60 145 28 141 4 84 184 100 117 74 150 122 68 54 109 89 79 164 120 200 72 76 139 17 138 157 166 175 113 158 47 199 67 131 148 154 46 87 136 177 108 191 159 197 133 125 99 24 66 101 11 203 102 88 205 173 137 132 151 198 43 69 155 30 10 140 124 192 70 50 34 143 174 44 196 38 56 121 105 18 92 29 176 78 62 53 172 42 15 182 188 91 48 22 41 35 45 27 6 77 7 5 > 39 1 -0.53 10 0.1 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.41 18 -0.15 19 0.72 2 -0.57 20 0.1 21 -0.15 22 0.16 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 0.54 3 -0.6 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.62 40 0.4 41 0.15 42 0.45 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.37 5 -0.6 6 -0.62 7 -0.8 8 0.14 9 -0.14 > 6 > 10 1 1 donor 1 2 acceptor 1 3 donor 1 5 donor 1 7 donor 3 8 11 12 hydrophobe 4 4 5 6 19 cation 6 20 21 23 24 25 26 rings 6 4 6 17 18 19 22 rings 6 9 10 13 14 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 112 > 017F936100000001 > 103.7329 > 50.747 > 10366900 7 18201714020899467224 10675989 125 17107889943605257557 10906281 52 18339659853353168525 1100329 8 18408324397863387937 11646440 116 18409456860469443259 12553582 1 18267045923600697701 12633257 1 18336557096158915795 12788726 201 18261111829628667912 12838863 1 18266999757082135759 13140716 1 18340495585163868513 13402501 40 18412262813684695119 138480 1 14519187487535761229 140371 6 18411707551622994149 14081887 123 18267579113925996944 14117953 113 18272090491923646927 14363568 33 17761239964628599560 14725015 67 18335691763607386361 14790565 3 17543635683133231772 15927050 60 17621319465422399996 17627616 140 17689996060888087220 19591789 44 17834688462461829252 19930381 70 17906454681902698467 20600515 1 18187092728005282071 20642791 13 18198619935123859397 21033648 29 17775276188551502978 21796203 349 18049477938593614160 22113638 7 18270112538776484719 23558518 356 17977392633357996620 23559900 14 18266453385776005361 3680242 22 18189337866577840147 57091435 65 17833554878704941424 6004065 56 18270382980610056869 653340 110 18123746461494149144 9709674 26 17479453443885801988 > 519 9.14 5.26 1.15 2.63 4.08 0.19 -3.87 1.35 -1.58 0.12 0.7 -0.83 0.75 > 1121.145 > 281.9 > 2 5 10 $$$$