28860802 -OEChem-03292408083D 35 37 0 1 0 0 0 0 0999 V2000 -0.6678 -1.6018 0.0311 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 2.7586 -0.0262 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5791 3.2416 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 0.6880 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -2.2299 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7128 -0.9833 -0.2993 N 0 3 1 0 0 0 0 0 0 0 0 0 1.3975 0.0282 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 0.3579 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -1.8011 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 1.2007 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 0.4280 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 -0.9522 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 -1.7666 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 0.9573 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -0.0371 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 2.4521 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -1.0322 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 -0.6386 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 -1.3897 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 -0.4651 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 0.7851 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6860 -0.7795 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 0.1469 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6661 0.8579 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -2.6010 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6111 -2.2309 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 2.0723 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7055 1.5531 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 -1.9767 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8160 -1.1650 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 -2.6919 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 0.9705 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9901 -2.4684 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0545 -0.6824 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8188 1.7898 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > 28860802 > 0.8 > 1 7 9 4 6 2 8 3 5 10 > 26 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.5 14 -0.23 15 0.1 16 1.03 17 0.71 18 0.05 19 -0.15 2 -0.9 20 -0.15 21 -0.01 22 0.45 3 -0.9 32 0.37 33 0.15 34 0.15 35 0.15 4 -0.28 5 -0.57 6 -0.96 7 -0.49 8 0.5 9 0.68 > 4.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 3 2 3 16 anion 5 1 11 12 14 15 rings 5 4 18 19 20 21 rings 6 6 8 9 10 11 12 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 01B8618200000001 > 40.7086 > 55.939 > 10090160 65 18113337513910705374 10411042 1 18338517560173030127 10670039 82 18262816086053665548 10906281 52 18265636379631948911 1100329 8 18266178529243774767 11045515 52 18113335297428285693 12107183 9 17470159259606948650 12166972 35 17749111097634008132 12236239 1 17894630336025134762 12390115 104 17913503345409951088 12516196 113 18413107290254706939 12553582 1 18339344345018648543 12788726 201 18262231127706579067 13140716 1 18339652238792631041 13288520 33 18411418428047637295 13740256 8 18336829792380852227 13862211 1 18409728473610800850 14787075 74 18259705613848402339 14790565 3 18411143558039836680 15196674 1 18410855447623074534 15927050 60 17477205398095254676 16087824 20 18338233745083345229 167882 2 17973167510693947053 17349148 13 17749395840917293566 17492 89 18194117422276351490 18222031 100 18269821142747235699 200 152 18335419066900510174 20510252 161 18269837506113665384 21029758 11 18410291441202618027 21029758 27 18409168839883412775 21049683 271 18117003380204168157 21236236 1 18341613685879418001 21267235 1 18410581703260780383 21652331 79 18410573972889021968 2297311 6 18341903965449239534 23352939 185 18272655674680073120 23402539 116 18411695474142861199 23557571 272 18271531909788441236 23558518 356 18046357331198650266 23559900 14 18266732666461725529 23622692 118 17914326030001556047 283562 15 18336827494272376499 3004659 81 18114180852530271876 335352 9 18410571795868059045 34797466 226 17060065903654553172 34934 24 18337387141607209715 350125 39 18411420631466197345 4214541 1 18410855421478730880 4463277 17 18410856564435968795 474229 33 18411699885254050838 5104073 3 18270113501434689482 5283173 99 18114452358513758357 5486654 2 18336833078041519678 59755656 215 18410299073724305758 68521 5 18409449159050002461 9709674 26 18125725586909134254 > 402.58 12.8 2.68 0.61 6.94 1.78 0.01 -5.05 0.04 -1.4 -0.06 -0.07 -0.02 -0.1 > 855.189 > 225.9 > 2 5 10 $$$$