58810131 -OEChem-05042418083D 49 52 0 0 0 0 0 0 0999 V2000 1.1344 3.7366 0.0862 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 0.2276 -2.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3442 -2.3016 0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 -1.0659 -1.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.0559 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 -1.7319 -0.7847 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 2.3091 0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 1.1535 0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 -0.2700 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 0.4877 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 -1.4896 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 0.7257 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 0.6917 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 1.7812 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 1.5285 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -0.8248 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 -0.0340 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9481 -0.0290 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 -2.4653 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 1.2555 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0915 0.4113 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 2.2351 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 -1.0398 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 2.8856 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9466 -1.0027 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6974 -2.2180 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4052 -1.3199 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0546 -0.5944 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6599 -0.5621 -3.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9294 -2.5358 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 1.6561 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 2.4120 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 2.4398 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 -2.6275 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 0.9119 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 -3.4151 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 0.9670 2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 -1.6410 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 3.2585 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 3.4196 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9202 -0.8131 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4770 -2.9724 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4897 -0.7601 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 -1.6204 -3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 -0.4046 -3.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 -0.2193 -4.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6533 -3.3485 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4860 -1.6614 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1841 -2.8759 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 20 2 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 39 1 0 0 0 0 8 15 1 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 2 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 19 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 24 2 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 18 35 1 0 0 0 0 19 26 1 0 0 0 0 19 36 1 0 0 0 0 21 28 2 0 0 0 0 21 37 1 0 0 0 0 23 27 2 0 0 0 0 23 38 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 58810131 > 0.8 > 2 317 128 291 203 193 360 83 177 64 261 126 87 176 338 244 75 259 339 228 98 260 365 125 274 181 22 336 119 362 349 167 288 265 357 345 72 240 15 91 306 224 230 52 346 358 153 305 29 241 114 267 191 60 68 266 222 198 327 118 132 355 283 312 137 253 257 38 325 208 307 109 341 56 252 324 100 255 194 201 296 264 363 367 107 331 301 104 303 54 319 61 141 236 218 213 322 41 313 229 275 97 169 146 290 170 354 249 304 9 348 178 340 74 309 318 70 302 16 321 195 166 110 270 31 212 149 343 173 310 4 237 158 329 69 250 214 106 223 88 284 127 78 295 219 157 101 248 251 113 112 174 3 328 19 59 272 163 210 330 117 217 86 89 334 32 364 47 298 326 73 187 135 133 225 63 351 352 199 308 6 205 311 116 226 299 188 337 96 13 48 269 271 342 280 245 243 160 353 14 26 209 292 314 50 247 145 81 129 80 235 182 316 93 347 121 294 151 359 27 287 277 171 256 140 332 200 95 55 65 165 179 40 105 239 197 79 262 43 263 350 131 285 189 45 202 333 273 155 211 44 279 82 232 8 143 138 84 156 150 58 233 62 66 335 108 120 51 142 186 67 356 124 28 20 37 168 221 297 220 11 289 85 190 34 77 238 123 206 30 254 268 33 76 161 300 320 12 185 361 122 148 24 36 159 25 246 192 57 293 92 1 183 94 323 7 162 215 21 115 53 46 216 42 276 184 258 207 90 17 103 281 49 154 39 204 152 227 144 139 175 111 18 71 147 234 23 242 315 164 5 172 344 134 102 10 196 231 136 130 366 35 180 99 282 286 278 > 41 1 -0.08 10 0.06 11 0.12 12 -0.18 13 -0.14 14 0.2 15 0.18 16 0.62 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.57 21 -0.15 22 0.44 23 -0.15 24 -0.11 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.55 7 -0.49 8 -0.57 9 0.03 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 8 15 22 24 rings 6 13 17 21 23 27 28 rings 6 6 9 10 11 12 16 rings 6 9 11 18 19 25 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 03815F1300000002 > 95.6945 > 50.774 > 10 15 11815896765062789741 10029044 110 12894528577635241731 10670039 82 15213012744150607031 11211813 128 18272931584708619502 11828532 37 17896334677563924267 12166972 35 17894918420998777604 12218070 45 16987979696375656470 12342043 65 18041845146686496929 12559416 138 18270106933971751767 13668630 136 18113897178229567035 13673619 4 17967253104778129005 13685833 64 18409731759534959136 13782708 43 17967811652094360680 13944108 23 8790622394031309994 14849402 71 17274530057763537344 15021287 119 18272928332437045469 15064981 113 14707471612852022179 15320294 125 17561083627211289477 15326921 28 16628576696283007161 15347591 1 18408888464540876913 15350500 55 11671790342925754803 15510800 12 18259991500004576371 17627616 140 17604140429266994419 17780758 139 17418092088426853425 18643901 69 17385444341619522539 190975 80 18413389839416288592 19246450 95 17703239412863429001 19303781 99 18336536187857289814 20028762 73 18130782331459462734 2026 5 18040714753711470755 21033650 10 16081360809704881741 21130935 74 18270401569365703130 21197605 99 18342459240744924250 21585482 111 10519718769149641939 21585482 310 18334579061512785978 21682296 61 18334581269853866025 21792965 184 17916886629416041680 22149856 69 17988370265535843576 23522609 53 18050605972894337800 2747138 104 18271805675858271680 3383291 50 18335421283135966243 34797466 226 16661208204040491357 3711267 37 11599423859668252954 3918712 181 8214136318685645134 439807 62 18333735723821068999 4461854 278 17917997200141844318 44880568 143 17022896835494278012 504579 68 13406791142824023091 5718773 13 18407762547036232283 59682541 35 18272079505998586400 6009941 240 18262794052450054205 6431902 208 18341045237945689509 6691757 9 16056875837131917701 9689198 14 12967121740602863938 9962374 69 18270110352928281151 999808 66 18407762543116109843 > 582.82 24.75 3.25 1.57 0.02 1.68 -0.96 -23.82 7.1 1.16 0.45 -3.57 -0.68 1.42 > 1263.075 > 320.7 > 2 5 10 $$$$