62309 -OEChem-04252407273D 53 55 0 1 0 0 0 0 0999 V2000 6.0822 1.1163 -1.2019 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8564 -1.6537 -0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 0.1975 0.3369 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 -0.6242 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 -0.7803 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 -0.9010 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 0.3830 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 -0.9650 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 0.2756 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 0.1468 0.6319 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5870 0.0574 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 1.3819 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3133 0.7282 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -1.7287 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 -0.0408 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 -3.1016 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 1.3328 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2449 1.2924 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 -0.9701 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0146 -4.2425 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3459 2.6238 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 2.5834 -1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1533 -0.7321 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4724 0.3718 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 3.2491 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -1.6877 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 -1.7847 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 -0.0399 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 1.3543 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 0.4011 2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -0.9923 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -1.9061 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -0.5957 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 1.1721 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 -0.7403 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 0.9076 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 -0.8537 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 1.3069 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 2.3015 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 1.5140 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 -3.2365 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 -3.1675 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 0.8446 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 0.7737 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 -1.7864 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 -5.2056 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 -4.2328 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8826 -4.1689 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 3.1411 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7188 3.0694 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 -1.3402 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 0.7766 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 4.2539 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 62309 > 0.8 > 4 288 293 352 294 108 266 316 256 344 233 261 361 76 163 353 339 176 334 362 161 260 62 340 302 289 85 12 304 225 81 264 237 246 327 240 364 170 88 258 119 73 276 135 301 92 126 247 171 214 277 49 125 127 102 262 238 167 324 234 281 209 354 200 77 251 189 335 29 21 194 271 132 28 193 337 66 300 318 180 333 350 58 342 174 89 151 292 80 275 265 103 343 322 188 250 122 111 347 216 195 285 166 326 97 239 227 204 224 310 191 120 192 30 295 14 201 178 164 241 202 219 149 309 23 123 357 17 298 104 75 94 223 331 196 59 297 138 359 299 207 61 25 360 306 150 291 139 152 346 71 221 16 31 9 308 55 282 290 211 96 244 79 348 287 143 351 11 70 87 158 159 155 257 320 68 283 229 254 137 215 255 53 113 67 46 365 141 321 263 187 217 136 183 91 210 144 286 185 130 2 197 307 118 317 313 100 83 90 172 105 50 101 284 279 319 156 72 82 303 274 267 186 325 231 106 15 356 117 272 349 338 112 330 10 218 56 147 242 296 179 124 154 48 57 236 110 177 355 40 230 245 341 32 243 249 45 358 169 235 181 269 336 129 116 199 145 212 95 268 93 345 128 312 228 273 332 315 13 36 190 278 280 206 52 198 157 314 115 99 39 311 133 26 222 205 226 146 168 270 220 134 63 84 162 33 323 18 140 363 41 173 253 43 54 213 6 27 74 47 109 131 259 34 328 248 19 305 175 35 142 51 208 64 165 22 7 153 42 24 203 86 98 37 107 252 329 232 8 38 65 121 60 69 5 182 160 78 114 148 44 3 20 1 184 > 29 1 -0.08 10 0.27 11 0.18 13 0.12 14 0.57 15 -0.14 16 0.06 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.11 25 -0.15 3 -0.81 4 -0.48 43 0.15 44 0.15 45 0.15 49 0.15 5 0.3 50 0.15 51 0.15 52 0.15 53 0.15 8 0.27 9 0.27 > 8.2 > 6 1 2 acceptor 1 20 hydrophobe 1 3 cation 5 1 15 19 23 24 rings 6 13 17 18 21 22 25 rings 6 3 5 6 7 8 9 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000F36500000004 > 79.0584 > 30.447 > 10165383 225 18269841930922043129 10411042 1 18050288369543834935 105312 117 18340488859345089189 10595046 47 18260832661318576158 11056379 131 18336824294701601899 11101153 10 18117847830666623260 11545043 162 18272930553061608122 11796584 16 18341332198334628402 11809386 21 18336260227740458794 12107183 9 17973152934007253426 12342043 65 17844530126327353810 12403259 415 18131626811775412640 12616971 3 17385736785341340372 12788726 201 18260819441457166899 12954195 1 18411695500461440403 13540713 4 17916287506435430072 13631057 29 18339641256176743595 13673619 4 17986678267042941643 13690498 29 18340767168767878703 13782708 43 17916304007969052886 14251752 14 18336826399646669824 14347332 77 18338517572245743823 14713325 29 18412548721458142811 15021287 119 17167867461138757900 15183329 4 18113898243845621454 15230672 131 18264770957351336782 15876981 60 18187370964460847581 16992828 155 17386840617527518653 17093844 174 18411695479049595936 17844677 252 18339083795518002592 19489759 90 18409167722854571954 20281389 69 18259988145962431396 20505436 4 17822569387944693137 20511986 3 18341321233462093106 21065201 7 18340475759721164898 21236236 1 18408604764205506879 21279426 13 18129670682185464862 21709351 56 18272647957061704612 21756936 100 17240487978864801297 22393880 68 18413383242082758346 23081809 10 17676490562633552014 23198884 109 17967814963878084474 23536379 177 18260550009568104058 23557571 272 18343587347752929477 23559900 14 18268704094351109723 249057 25 17895197757419131820 2838139 119 18335136441226590012 3610482 184 17605014601171460918 4015057 19 14692274188876364610 4169191 19 16371866213306622564 497634 4 18186797019385704551 5283173 99 18411136948596708944 531348 171 18334293137171821066 559249 180 18341048536955781018 59755656 520 18340205190141236945 6327066 14 18043806490641588429 6700243 42 17839783474468489758 7808743 9 18261954029592381421 > 502.51 16.79 3.42 1.29 30.85 1.96 -0.11 -1.76 3.13 -8.94 0.51 -0.04 -0.66 -0.14 > 1040.171 > 289 > 2 5 10 $$$$