71477924 -OEChem-04162402003D 42 43 0 1 0 0 0 0 0999 V2000 -0.6839 1.7520 0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 -1.6165 -0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -3.2176 -1.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0817 0.2805 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7421 1.6984 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 0.0686 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 1.9441 -0.8838 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9939 -1.3232 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5053 -1.5104 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 3.3613 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8443 -2.8808 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 1.2971 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 0.0707 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 2.0638 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 -0.3717 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 0.3789 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 1.6073 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -0.1432 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8876 -1.3231 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 -2.1363 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6383 -0.4537 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 0.1019 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 1.8708 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 2.4153 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 0.2310 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0341 0.8235 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 1.2451 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5945 -2.0798 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5199 -1.4990 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9163 -0.7377 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9848 -1.3913 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 3.5666 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 3.5185 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 4.0989 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4700 -3.6776 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4063 -3.0141 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9291 -2.9960 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 -0.5479 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 3.0212 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 2.2195 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3769 0.4385 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8968 -1.7193 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 M END > 71477924 > 0.8 > 1 254 92 283 188 111 61 169 266 83 110 216 167 312 242 274 112 223 143 301 16 78 227 55 315 160 59 174 290 211 307 168 154 280 17 228 142 95 135 251 131 115 5 237 198 133 137 84 98 107 58 285 68 125 65 295 141 127 144 123 309 296 161 202 156 162 6 3 260 233 226 297 63 278 70 26 97 150 264 139 235 52 176 231 134 212 244 18 88 99 246 239 243 305 29 105 136 67 178 284 118 192 245 238 146 45 159 252 308 151 300 304 102 241 100 51 250 132 200 71 157 306 155 175 313 121 210 2 289 222 114 93 221 177 281 287 41 158 179 294 302 185 234 163 191 54 74 276 23 195 73 50 232 181 46 57 311 248 89 21 12 190 108 182 32 149 207 39 9 147 186 128 14 72 120 208 187 96 261 172 62 230 81 165 15 106 270 40 76 116 20 48 303 10 7 153 43 87 36 282 164 273 103 86 259 31 104 286 271 24 291 170 180 69 253 33 268 60 272 171 90 152 189 203 279 47 11 184 28 257 204 220 75 236 94 27 183 119 85 44 22 117 224 79 173 229 129 30 267 256 8 199 288 122 13 292 218 298 140 126 49 25 196 37 38 35 166 42 53 148 205 66 217 64 263 310 145 255 249 113 206 77 4 258 219 197 109 138 201 19 277 124 269 299 130 82 91 225 214 34 240 275 213 314 247 80 193 56 293 262 265 209 194 215 101 > 18 1 -0.36 12 0.08 13 -0.15 14 -0.15 15 0.08 16 0.03 17 -0.15 18 -0.18 19 -0.14 2 -0.23 20 0.71 3 -0.57 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 7 0.28 > 7 > 6 1 1 acceptor 1 11 hydrophobe 1 3 acceptor 5 4 5 6 8 9 hydrophobe 6 12 13 14 15 16 17 rings 6 2 15 16 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0442AAA400000001 > 50.2467 > 30.474 > 10669705 162 18339632366485322583 11796584 16 18117831110216040408 12549972 3 17628607809626806001 12623949 98 18201167614980943367 12633257 1 16200148837728800781 12892183 10 18060136579013066321 13103583 49 16343697768583849887 13402501 40 18410012139522265203 13533116 47 18130509746995995667 13911882 115 18410292557472226088 13955234 65 18058722658061316688 14216079 64 18409165537650187243 14251740 57 18337677511540298863 14251764 30 18334296470372280707 15342816 4 17676474064984095449 15475509 84 17346606248777637993 1768 124 18198060486048890583 17859628 70 18343021137650389520 1813 80 17967531302979675077 21049683 271 18411140277497719032 21267235 1 18130509648422854438 21713013 43 18190739722344275260 221490 88 18270674265081120100 23424784 1240 18342179929587978447 23557571 272 18187634756952107684 23559900 14 18264758874969601252 239999 70 18187920737407046984 2838139 119 8790890653530560811 3089732 80 18409450306281420427 314194 84 17988912362568363919 316301 35 18408598154193348907 33382 64 18272090508612963801 3421961 26 18339360885333253441 465052 167 18343867735707236406 5104073 3 18129654197620616952 5352402 22 18273215300655659405 56633871 153 18269274728945905671 59755656 520 17907291062607791149 633830 44 14059268645911638788 636775 8 18128545852248251358 7062679 13 18336263444733980835 7918774 8 17968391125541428771 8217 86 18410865326069175718 8863177 126 18412546513639542687 > 393.98 14.17 3.57 1.11 21.71 0.18 0 15.79 2.5 0.58 -0.96 -0.32 -0.29 3.06 > 808.993 > 227.8 > 2 5 10 $$$$