10859892 -OEChem-10211915543D 41 41 0 1 0 0 0 0 0999 V2000 4.8724 1.4852 -0.7655 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 -0.5035 -0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -1.7981 0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 1.8365 0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -0.4631 1.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 0.8028 -2.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -1.5435 -1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -2.6912 -0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -0.3988 0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 -0.5454 0.1903 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9442 0.5578 1.1728 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4591 0.5370 1.0863 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7317 0.1173 -0.3571 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1624 -0.3847 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 1.2925 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -0.2550 -0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1865 0.2149 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -1.6228 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 0.3327 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 3.0295 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 0.3651 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 1.4880 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 -0.6335 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -1.2051 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 0.5401 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 2.0001 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 1.8157 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 0.3700 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 0.4706 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -2.4441 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 2.4896 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9228 -0.4886 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -0.4928 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 1.1772 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 1.5695 -3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -0.6463 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2751 0.6452 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -2.4307 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 3.8646 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 3.0340 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 3.1772 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 8 18 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 10859892 > 0.8 > 1 33 213 109 191 38 224 210 119 79 139 74 135 199 209 214 115 116 172 29 136 23 217 31 37 138 200 44 39 175 160 155 60 110 159 174 36 101 47 222 28 59 162 170 167 98 164 82 188 53 113 223 56 176 63 108 46 145 208 30 124 99 153 173 190 16 132 150 88 121 18 69 14 20 154 73 211 198 10 96 133 189 156 220 122 43 181 4 7 142 27 26 182 118 169 218 48 158 123 152 97 126 64 120 57 50 71 215 161 17 197 221 180 105 202 179 141 127 62 129 137 92 94 84 178 66 212 68 75 24 3 70 41 76 25 100 151 144 186 130 86 125 93 55 165 140 35 203 15 102 146 58 205 78 168 12 91 131 90 187 216 54 185 111 81 194 184 49 77 87 166 72 163 19 67 183 34 195 206 85 107 196 9 114 134 104 6 42 80 147 8 157 117 128 171 177 95 149 45 219 11 207 106 193 22 52 65 148 103 192 89 201 61 83 40 5 13 204 21 143 32 2 112 51 > 25 1 -0.46 10 0.56 11 0.28 12 0.28 13 0.28 14 0.27 15 0.28 16 0.33 18 0.66 19 0.23 2 -0.56 20 0.23 28 0.36 3 -0.68 30 0.4 31 0.4 32 0.4 35 0.4 38 0.5 4 -0.68 5 -0.68 6 -0.68 7 -0.65 8 -0.57 9 -0.9 > 9 > 16 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 3 7 8 18 anion 5 2 10 11 12 13 rings > 20 > 4 > 1 > 0 > 0 > 0 > 1 > 1 > 00A5B57400000001 > 40.3407 > 81.312 > 10014705 185 18187920711695018245 10366900 7 18060695117638948744 10498660 4 18340768238668065160 12616971 3 17560806472370583306 13583140 156 17676201377235698347 13675066 3 16732699437408807154 14251764 38 18264479586147399868 15238133 3 15502654832686090596 15375358 24 18260542316632895422 18186145 218 18340773632819999811 200 152 17274810351122437411 20279233 1 18259984846899845546 20281475 54 16200143253817797839 20645477 56 18113621183583685491 20645477 70 18201156542550271518 212916 134 16153699899835211945 2255824 54 18272094834204797390 23503953 91 14490190488055931292 23532345 1 18410291389583915130 23557571 272 17240773886463603524 23559900 14 18338233761403072530 23598291 2 17274262729759693406 2838139 119 17461414968301628365 312423 11 17632020740968778126 341906 21 16877663448382334356 449060 50 18410864277922900018 474 4 18412263969553065840 5104073 3 17023176111289457552 57096353 35 17561075912695599100 573450 72 14923946755919752241 58051976 378 18272090492076691936 633830 44 18199760145724004179 81539 233 18413107273586579622 > 369.37 11.02 2.23 1.61 4.13 0.16 -0.47 5.84 -1.65 2.91 -0.26 -1.82 0.17 1.12 > 722.226 > 224.4 > 2 5 10 $$$$