21158465 -OEChem-04182421433D 55 55 0 1 0 0 0 0 0999 V2000 -2.4035 -3.1009 1.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 1.3296 2.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -1.9989 -0.7807 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4449 -1.7082 -3.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 -2.9491 0.4227 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3331 -2.8736 0.8964 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5000 -1.7123 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -1.5695 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 -1.3095 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 -0.9430 1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 0.3883 1.7059 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0511 -0.1885 -1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 0.8131 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 2.2256 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 0.3415 2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 2.3003 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 3.7310 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 1.6676 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 2.0704 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 1.2449 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 3.8191 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 0.4131 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 -0.4877 -1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 -1.5033 -1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 -3.8273 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -3.7179 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 -1.9043 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 -0.8743 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 -1.1030 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 -1.9764 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 -1.4046 2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 0.7586 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0026 0.0099 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7889 0.5301 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8160 0.8429 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7701 2.8996 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3104 2.5842 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 0.0564 3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 -0.4424 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 1.9368 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 1.6518 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 4.0865 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7767 4.3986 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 2.3346 2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 1.3790 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 3.0435 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 0.6061 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 1.9296 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 3.1730 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 3.5188 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 4.8467 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 1.0860 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 -0.2081 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8532 -1.0523 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 0.1453 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 11 1 0 0 0 0 2 45 1 0 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M CHG 1 3 -1 M END > 21158465 > 1.4 > 1 106 39 177 178 93 170 283 280 143 111 94 297 74 213 313 299 3 252 49 85 66 188 136 61 294 97 193 71 14 116 201 305 142 46 194 20 109 21 285 22 233 304 65 204 221 209 166 281 30 229 218 100 119 110 265 307 96 296 79 128 152 217 271 54 168 37 309 83 298 154 275 258 44 112 310 124 172 42 129 2 157 159 60 203 312 161 81 47 41 277 108 9 17 31 102 75 200 140 118 289 210 196 52 185 224 175 153 276 114 12 68 198 212 84 33 301 269 215 88 261 282 92 120 131 62 179 180 98 113 190 135 278 162 192 241 181 259 167 219 288 253 267 28 165 207 87 246 133 82 240 302 99 27 57 123 249 122 19 237 216 199 232 25 266 286 147 293 262 86 103 156 91 295 225 184 257 58 160 18 125 107 59 148 183 77 63 208 24 260 300 89 48 197 70 239 144 228 45 226 273 29 255 95 158 5 132 141 117 291 73 35 256 205 164 23 231 150 279 174 56 10 134 155 311 163 202 250 64 182 244 38 191 53 127 78 254 101 72 284 263 55 34 189 69 308 130 234 80 137 236 235 105 264 243 67 146 195 230 149 206 211 272 138 51 11 270 176 220 13 274 171 187 115 50 7 238 169 139 268 76 26 145 292 242 223 126 121 151 303 214 15 4 248 40 6 104 251 173 247 32 36 8 43 186 306 227 16 222 90 287 290 245 > 28 1 -0.3 10 -0.29 11 0.42 12 -0.29 13 0.14 15 0.14 18 -0.29 19 -0.29 2 -0.68 20 0.14 23 -0.11 24 0.91 25 0.1 26 0.1 29 0.15 3 -0.9 30 0.15 31 0.15 33 0.15 4 -0.9 44 0.15 45 0.4 46 0.15 5 -0.05 6 0.09 7 0.23 8 -0.19 9 -0.29 > 14.6 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 12 13 14 16 17 hydrophobe > 24 > 2 > 1 > 3 > 0 > 0 > 1 > 1 > 0142DA4100000001 > 18.8776 > 45.727 > 10429389 16 18342463599645749444 10615611 76 16225758619138773407 10670039 82 18114732793833764517 10730089 88 18413392029195695925 11828532 37 17608648646126618811 12104220 4 13628276541452541759 13828863 39 13190925111327180030 13947920 75 17894351073373371892 13994607 96 17095243627234322609 14251740 79 18198911309693641125 14251757 17 17987232240187160068 14251757 5 18260547852893433629 15406563 42 18335988666143820988 161222 10 18040721363528839724 17977149 70 18338513019812823956 20511986 3 14548742853995600738 20645477 70 17773601718373621090 21033650 10 17750238165608665266 21285901 2 18270676605305332290 235170 7 18127127704536075474 23557571 272 18189334739403980131 46194498 28 17905889536672206955 469060 322 11965109395897152751 474 4 13985485054698937898 59682541 52 17346302801022027351 > 470.43 10.35 4.49 2.61 3.53 1.72 -0.03 0.27 -6.74 -4.09 0.09 2.36 -0.83 3.44 > 904.997 > 285.3 > 2 5 10 $$$$