91748645 -OEChem-03242322553D 45 47 0 1 0 0 0 0 0999 V2000 -3.2277 0.4343 0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 2.1752 -1.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 0.2776 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 1.6605 0.6067 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6037 1.2544 0.0491 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1096 -0.6856 -0.0867 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9476 0.3839 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 1.5972 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 0.9452 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 -0.1398 2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -1.2044 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -1.8832 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 -1.9159 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 -2.4320 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 -1.7974 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 -0.4311 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 -2.4688 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5039 1.7189 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 2.5110 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 2.4126 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 1.6924 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 0.0561 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 2.5071 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 1.4063 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 0.2119 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 1.8486 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 -0.9747 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 -0.4573 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 0.6783 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -0.4036 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -1.9001 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -2.6696 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -1.6141 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 -2.3166 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 -1.2649 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -2.7806 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 -3.4234 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 0.0043 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 -0.5100 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 -1.8990 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 -3.4843 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5228 -2.5403 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 2.5424 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 3.5347 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8853 2.0652 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > 91748645 > 0.8 > 4 70 168 80 155 269 133 270 261 307 10 171 268 156 254 305 81 147 255 71 216 157 188 287 82 167 15 221 300 276 102 189 88 202 106 178 39 203 206 99 310 72 79 258 161 227 141 315 219 226 247 125 12 201 118 140 13 251 260 35 298 297 172 150 197 23 280 98 40 234 195 117 42 233 273 114 223 164 87 63 130 21 209 220 266 190 204 111 124 7 262 291 95 179 212 151 236 239 312 32 267 100 182 185 224 148 101 76 135 53 116 93 67 85 181 121 75 149 231 55 281 302 109 6 3 160 199 29 211 318 56 152 263 191 217 51 290 145 5 207 283 59 317 176 92 196 9 163 64 215 50 295 84 200 24 319 142 8 278 37 208 175 90 177 69 28 243 144 126 222 123 46 256 120 316 274 105 138 139 154 210 246 112 252 110 285 225 294 180 292 277 249 205 194 165 1 36 272 52 229 30 137 65 2 248 170 265 162 66 242 11 136 253 306 146 257 47 54 301 159 31 259 43 129 240 26 113 166 314 62 284 41 68 304 131 235 286 20 169 232 122 193 91 264 22 173 19 282 104 250 279 17 275 128 187 78 27 153 158 214 174 48 89 83 230 38 271 74 25 184 192 86 18 57 218 108 103 183 44 244 33 198 60 289 115 238 299 186 45 296 308 303 96 94 134 58 311 245 16 119 107 143 132 288 213 228 241 237 313 34 14 49 73 293 127 309 97 77 61 > 19 1 -0.43 10 0.09 13 0.14 14 -0.29 15 -0.28 16 0.42 17 0.14 18 0.66 19 0.06 2 -0.57 20 0.1 21 0.1 3 -0.19 37 0.15 4 -0.19 5 -0.19 6 0.09 8 0.09 9 0.09 > 6.6 > 3 1 17 hydrophobe 1 2 acceptor 7 3 4 5 6 7 8 9 rings > 19 > 0 > 3 > 1 > 0 > 0 > 1 > 1 > 0577F92500000004 > 65.6141 > 15.223 > 10366900 7 18118971535866302291 10382601 240 17530966891213890972 10498660 4 18338233868676462997 10646746 165 18342174505323241240 10764073 3 17626918930455722674 11086676 242 17749377123507937280 11615756 256 18410299103192198111 11715629 250 18129099094398527190 11725454 13 16341702197813481042 12173636 292 18413669115343681663 12633257 1 18187919517767884963 12788726 201 18189618431085235827 13134695 92 15984841362749923800 13140716 1 18338515235778247018 14178342 30 18409721889462489226 15442244 35 18409163294870111190 1798214 55 18341897334004273873 18186145 218 17489317420249139006 19078846 21 18187354412105228986 192875 21 18192968595574905663 20510252 161 18339645658823716003 21427221 339 18114726149704104410 21524375 3 18338796698550596303 21864079 5 18339360880547480861 22182937 141 18342184336856705969 22749437 52 18410847755336848925 23503958 25 18200316648736179643 23557571 272 17915185830497791535 23559900 14 18201720601258999278 312423 11 17894914061227410458 474 4 18124598579327717553 5048184 11 18338524049483869289 6328613 192 18410854331490707912 7097593 13 17896863392269705827 7832392 63 18410857629123719071 > 379.27 8.24 3.06 1.36 4.63 0.08 0.38 -2.9 1.01 3.36 0.09 -1.01 -0.33 -0.18 > 795.674 > 222.2 > 2 5 10 $$$$