21774568 -OEChem-04232410043D 56 56 0 1 0 0 0 0 0999 V2000 -0.5695 -0.3347 -0.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 -0.4543 2.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6860 -1.1193 -1.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1217 -1.6795 -0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 -0.3159 0.4167 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1649 -1.5854 -0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0022 0.0263 1.4753 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0236 -2.1955 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 1.5030 1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -3.2290 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 2.1338 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -3.2065 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2776 1.4524 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 -2.1418 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 0.9069 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.1427 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 1.3236 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 0.6857 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5286 0.2750 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 2.5240 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 0.1194 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 3.1080 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 4.2805 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0133 -0.9340 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 0.1203 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 -2.2972 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -0.5161 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -2.6879 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -1.4064 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 2.0844 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -4.0854 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -1.4160 2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 3.1977 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 -4.0401 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6196 2.1916 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.6650 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -1.6768 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0148 -2.6376 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 0.1680 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9581 1.7227 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 -1.4649 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2117 1.6512 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 0.5764 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 -0.0802 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 1.4369 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3960 -0.0439 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8652 1.0237 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 3.2942 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 2.2237 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 0.7764 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 3.4404 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 2.3355 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 3.9714 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 5.0852 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 4.6828 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3635 -1.9078 -2.4581 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 7 1 0 0 0 0 2 32 1 0 0 0 0 3 24 1 0 0 0 0 3 56 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 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 21774568 > 1.2 > 1 192 7 185 86 127 15 178 284 154 88 14 297 159 309 138 267 282 93 202 196 64 95 79 141 230 163 78 273 51 272 291 223 318 207 34 281 285 179 151 242 298 81 170 17 84 41 109 61 191 215 176 102 169 2 8 126 299 100 128 33 110 204 23 310 320 36 117 140 262 103 125 317 234 29 157 150 313 92 283 201 286 174 246 66 253 175 255 220 72 16 244 233 122 280 30 243 305 172 49 232 180 18 268 224 209 222 314 210 104 203 96 73 300 6 173 302 164 71 22 62 187 315 10 312 205 121 120 112 118 293 304 55 40 278 269 258 212 97 27 134 188 63 116 197 211 248 195 256 190 249 303 53 186 158 271 216 250 156 90 189 214 3 58 279 47 165 145 238 135 26 80 231 181 129 193 101 137 70 146 67 251 87 218 252 239 237 245 11 290 69 160 227 114 60 319 161 4 123 155 43 21 274 148 292 24 219 288 144 217 119 199 254 306 31 289 194 311 39 261 247 46 260 275 240 235 184 89 257 111 177 152 153 42 108 308 13 82 236 294 259 56 213 44 106 94 183 307 25 171 75 132 296 182 107 37 136 200 65 77 198 57 45 225 83 68 115 59 316 85 221 265 287 12 270 139 52 131 124 229 228 38 99 168 113 48 266 133 206 54 167 143 208 35 20 5 98 147 264 76 226 162 142 28 19 9 130 32 149 277 91 166 50 301 263 74 105 295 276 241 > 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 14 0.28 16 -0.29 18 0.14 19 0.06 2 -0.68 21 -0.29 24 0.66 25 0.1 26 0.1 3 -0.65 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 4 -0.57 41 0.15 5 -0.05 50 0.15 56 0.5 6 -0.05 7 0.51 8 0.23 9 -0.29 > 14.6 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 11 13 15 19 hydrophobe 5 17 18 20 21 22 hydrophobe > 24 > 3 > 0 > 3 > 0 > 0 > 1 > 1 > 014C40E800000001 > 14.9446 > 45.731 > 10090160 65 18411134723323913347 12467345 10 18341330020068433983 12633257 1 17313105255182175290 13422730 153 18340472452701705749 13583140 156 17895771701766124584 1361 2 18409166640670474080 14251739 40 18337676312948829244 14787075 74 18130781231583987059 17349148 13 18411424985692532681 21033648 29 15791725351886545437 328310 1195 18041263397006853597 329604 57 18343578573340822815 3493558 16 17971474254460819287 4098825 35 18261384534946889357 4325135 7 18343019948144888975 474 4 18408610236463645618 5312544 6 18410858806134584372 6669772 16 17698708534907491393 > 470.43 11.69 4.29 1.63 9.73 1.93 -0.51 -1.8 2.54 -4.34 1.36 0.8 0.15 -2.31 > 904.25 > 285.8 > 2 5 10 $$$$