54691669 -OEChem-03292405393D 41 43 0 0 0 0 0 0 0999 V2000 2.6989 1.9831 0.9708 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 3.3820 -0.1389 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 0.2937 1.8621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -3.1011 -1.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 2.6500 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 -1.2332 -1.1941 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 0.8305 0.8444 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 0.4534 -2.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -0.0052 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 0.4600 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 -1.4174 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 -0.1567 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 0.8832 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -1.7681 2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 2.0125 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -0.2649 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 -2.3769 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 2.8820 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 0.1447 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 -1.4545 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 -2.0085 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 2.1220 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -2.0663 1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9778 -2.0755 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9502 -0.8148 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 0.6459 -1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 -0.9741 2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 -2.6525 2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.5596 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 0.5629 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 -3.3649 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 2.3111 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 3.7815 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0835 1.0934 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4461 -2.0601 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 -2.9014 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -2.3424 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 -1.2087 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 -2.8227 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6395 -0.5817 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -0.3195 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 41 1 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 29 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 7 30 1 0 0 0 0 8 26 3 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 19 2 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 20 2 0 0 0 0 17 24 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 25 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 54691669 > 0.8 > 1 43 16 189 335 152 332 227 56 21 171 181 31 197 129 259 10 65 36 309 225 191 286 40 265 248 106 247 111 22 315 153 159 75 232 322 134 217 89 136 2 83 205 323 108 116 19 74 126 253 149 283 77 11 114 143 230 219 97 305 289 105 48 255 245 337 64 264 290 30 327 229 118 244 98 266 160 243 150 9 66 330 257 104 295 274 202 234 192 121 4 102 174 184 72 204 63 95 69 84 333 109 281 226 240 324 206 154 246 138 210 314 242 127 213 81 59 183 42 252 55 164 300 33 87 336 166 54 145 146 141 231 275 304 301 269 44 85 79 212 233 3 139 88 142 334 135 228 62 140 103 287 91 50 35 47 293 70 124 223 67 15 308 17 53 13 37 187 331 215 272 325 51 196 115 268 188 90 173 328 207 60 25 254 318 57 73 195 6 218 267 148 26 155 18 80 311 68 137 96 76 27 292 288 99 5 262 147 316 251 194 321 34 165 133 78 296 193 238 123 312 82 307 71 209 303 125 216 179 190 161 119 237 157 249 291 294 258 298 282 162 250 117 279 23 201 101 285 277 211 86 273 163 299 198 278 241 32 131 186 329 14 221 222 156 317 20 12 144 276 313 235 270 256 8 113 260 208 263 110 7 203 175 132 182 45 185 58 236 120 319 170 112 39 38 180 169 176 306 167 93 199 28 158 130 128 297 310 178 41 94 261 239 284 320 214 92 100 29 61 200 46 168 107 24 271 122 280 326 224 172 177 151 302 49 220 52 > 33 1 -0.08 10 -0.01 11 -0.14 12 0.12 13 0.02 14 0.14 15 0.1 16 0.12 17 -0.15 18 0.29 19 -0.15 2 -0.29 20 -0.14 21 0.62 22 0.57 24 -0.15 25 -0.15 26 0.54 29 0.37 3 -0.53 30 0.37 31 0.15 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 41 0.45 5 -0.57 6 -0.49 7 -0.55 8 -0.56 9 0.06 > 6 > 10 1 23 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 9 10 13 15 rings 6 11 12 17 19 24 25 rings 6 6 9 10 16 20 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 0342875500000001 > 58.0111 > 50.816 > 10366900 7 18342183322833201184 11595378 159 14261355730232033450 11828532 37 17824822485034492499 12363563 72 18340780324589770697 12553582 1 18265639699704868545 12633257 1 18410586071495871225 12892183 10 17917989456352004496 13544653 18 18413110580094264497 13583140 156 17917700276135308512 13761468 95 14654581374997875951 14341114 328 13829854651232827739 15352361 1 18411981373120437913 16752209 62 16153975872663209677 19930381 70 18341613775947435935 20600515 1 17676486185281123398 21781051 124 16588593136485885899 21864079 5 8934724340511709897 23559900 14 18263360446381528073 23572383 38 18338506530027075227 2637199 183 8286213750702161377 3027735 51 17750221514036282335 463206 1 18267022950169349723 469060 322 14189279431843484097 508706 21 18187369783503037403 613672 6 18411132567302805483 9709674 26 18410859858232838265 > 510.22 10.32 3.68 1.82 0.72 1.21 0.31 -7.58 -0.54 -0.1 -0.29 -0.14 -0.43 1.36 > 1074.992 > 286.6 > 2 5 10 $$$$