17756934 -OEChem-04262413103D 65 67 0 1 0 0 0 0 0999 V2000 -2.5006 -5.1185 -1.0590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 -0.3360 -1.0086 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7766 1.2704 -1.0556 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 0.6604 0.8366 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 0.4881 -0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 2.3902 -2.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 -1.1128 2.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 2.0381 0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.4420 0.6918 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 2.6623 0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4903 4.1196 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 1.5747 1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 5.0427 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 0.0534 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 1.8260 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 1.9315 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 1.1950 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -0.2702 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 5.0939 1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 6.4607 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -0.9608 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 -0.3072 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 -1.3591 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -1.7029 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 -0.4348 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 -2.6629 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 -0.8145 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 -3.0426 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 -2.6512 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 -2.0519 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -2.1183 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 0.1737 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -3.9484 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 -3.3492 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 -4.2974 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 2.6437 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 4.5350 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 4.1805 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 1.9245 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 2.0341 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 4.6379 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 -0.2426 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 -0.4377 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 1.8217 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 2.2676 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 1.2412 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 1.7234 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -0.8479 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 -0.6868 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 5.3929 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 5.8223 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 4.1351 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 6.9373 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 7.0851 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 6.4444 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5019 0.1194 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1894 -0.3206 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 0.5823 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 -3.3908 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2758 -4.0578 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -2.3757 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0926 -1.3213 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -2.4329 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0940 -3.6207 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 -5.3043 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 16 2 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 31 1 0 0 0 0 28 60 1 0 0 0 0 29 33 1 0 0 0 0 29 61 1 0 0 0 0 30 34 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 17756934 > 1.2 > 1 135 145 138 324 336 222 181 197 218 205 321 289 132 217 154 262 120 268 180 169 232 146 153 282 179 116 257 152 176 15 121 221 95 106 182 305 214 103 170 208 24 213 278 202 79 200 276 216 165 233 280 168 72 186 242 274 175 273 112 312 313 155 298 204 259 89 54 162 304 23 240 256 109 255 287 105 314 55 166 252 177 285 290 246 203 338 215 36 111 315 224 93 260 85 33 11 317 263 235 195 67 10 275 191 316 267 16 209 94 320 270 294 223 335 326 117 340 230 329 164 185 302 39 167 56 308 161 77 49 342 104 307 249 219 139 258 101 140 325 149 333 70 96 78 148 198 251 271 277 292 318 122 253 286 337 25 21 206 9 99 303 339 331 160 193 196 234 238 158 297 201 71 83 133 236 245 86 211 90 293 92 265 248 136 300 53 61 266 296 323 210 244 229 269 73 250 187 241 17 130 212 194 309 128 57 115 281 91 295 126 69 284 48 50 173 58 80 192 119 114 141 174 59 178 306 264 243 37 62 88 131 147 41 100 328 288 261 183 334 332 34 98 311 279 272 142 226 156 327 38 143 239 51 254 137 220 102 134 184 110 319 26 76 301 322 64 45 118 159 113 124 150 207 52 171 228 127 341 81 108 163 247 330 299 18 40 43 6 84 310 144 28 129 63 157 123 231 227 225 87 44 14 29 35 30 291 199 75 68 32 189 190 12 172 125 237 283 151 188 7 19 46 27 97 47 13 82 3 5 66 60 4 31 20 42 65 107 74 8 22 2 > 39 1 -0.18 10 0.3 12 0.3 14 0.3 15 0.28 16 0.57 17 0.06 18 0.3 2 -0.34 21 0.54 22 0.42 23 0.09 24 -0.14 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 0.18 34 -0.15 35 -0.15 4 -0.34 5 -0.56 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 8 -0.66 9 -0.66 > 11.2 > 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 13 19 20 hydrophobe 6 23 25 26 27 28 31 rings 6 24 29 30 33 34 35 rings 7 8 9 12 14 16 17 18 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 010EF30600000001 > 84.7229 > 35.522 > 10462674 296 17767954703446661502 11056379 131 18268148665064907933 11115154 58 18335418028473388707 12788726 201 18334848411876286011 14068700 675 18261675981993993036 14251757 5 18338791222319594151 14363568 33 17977389665947181619 14394314 77 18411987962333590579 14784336 7 18191880117835061052 14932701 244 18333446556278636038 15927050 60 17405699287049272685 17909252 39 18337957916658702778 18608769 82 18341608278826653504 20028762 73 17043154534319440201 20775530 9 18190447445878476391 21120745 212 18410014316975686813 21716022 299 17824845548760270501 21796203 349 17902827315870528435 22440779 20 17917709102325049985 4058900 60 17262722079890436137 463206 1 18118691156317274515 5265222 85 18194395594613083077 550186 72 18411138060735100476 6673363 416 18339935921952874508 6898599 12 18188769423145430661 > 672.76 13.66 8.26 1.55 20.42 8.52 0.38 -12.04 -1.46 -12.89 0.17 -0.06 0.36 -0.06 > 1401.771 > 382.8 > 2 5 10 $$$$