59847495 -OEChem-05052415013D 40 43 0 0 0 0 0 0 0999 V2000 -0.9094 2.1978 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5504 -3.5242 0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -1.7831 0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 -2.1092 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -1.0923 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 -0.1040 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 -0.8205 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 0.6268 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 -0.7465 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 1.6499 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 1.3294 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 -2.4329 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9122 -0.2091 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 1.0330 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 3.0048 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -2.5275 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 -2.2795 1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 2.3849 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 3.3683 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 0.6508 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 -0.5557 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6232 1.1640 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -0.0425 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5063 0.8173 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -2.7874 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 0.3011 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 3.7906 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -3.5559 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 -2.0636 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 -2.5607 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -1.5393 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 -3.1904 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 -2.5114 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 2.6653 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 4.4166 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 0.9274 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -1.2221 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 1.8324 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7798 -0.3118 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5162 1.2168 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 59847495 > 0.6 > 1 2 > 34 1 -0.57 10 0.09 11 0.47 12 0.62 13 0.03 14 -0.15 15 -0.15 16 0.37 17 0.37 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.37 26 0.15 27 0.15 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.54 40 0.15 5 0.01 6 0.01 7 0.07 8 0.03 9 0.08 > 2.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 5 4 5 6 9 12 rings 6 13 20 21 22 23 24 rings 6 5 6 7 8 10 11 rings 6 8 10 14 15 18 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0391334700000001 > 99.0253 > 40.707 > 10411042 1 17761773966545488219 10906281 52 18338528508018034064 10967382 1 18410012165175517716 1100329 8 18408317792109137498 12107183 9 17911247118075554761 12236239 1 18060700560095683257 12422481 6 18117532159666743112 12553582 1 18193558869757167234 12633257 1 18261659463723469136 12644460 14 18260264153197406656 13009979 54 17774169980763477875 13140716 1 18335423477885067259 13583140 156 17024017341132971745 138480 1 18194402195476000942 14178342 30 17978217589359488624 14739800 52 17560505300805879032 14790565 3 18411146809303894373 15081414 286 18409173216165697269 15196674 1 18338517550913065621 15420108 30 18127955603075650002 15475509 35 16733263460940445203 15475509 8 17698753331690032526 16945 1 18337673126378605028 17492 89 18343302608723218455 17818456 19 17415569713947015417 17980427 23 17985234544114698282 1813 80 18126852599017197838 19591789 44 18194689163668287060 20028762 73 18201430338294502567 20157964 124 18409726254056844085 20612939 158 18411134719424078333 20645477 70 18408600353495639799 20739085 24 18262252014059224905 21033648 144 18261385681033250823 21033648 29 17095515180962952765 21120745 212 16454011469119143170 21421861 104 18113887248502828768 22182313 1 18192451854858422403 2255824 54 18411700963137640371 23184049 59 18335703827769723931 2334 1 18265615566152205003 23559900 14 18343867727655449878 23569917 315 18339639052832445886 24771293 8 18200865194055170442 2748010 2 18263658414037923530 335352 9 18410293644805918212 34797466 226 15410604943648993649 34934 24 18339356478564536164 350125 39 18336828594027129724 474 4 18411135853247854675 5104073 3 18335426768504684587 543358 83 18413110567214604940 5895379 119 17273711861649808369 59755656 215 18412552011872609892 6034566 193 17609794340931067661 633830 44 18343305847090863263 6443956 14 18266463096396004564 7364860 26 18412829092733565124 8272917 22 18413110554413962885 84936 182 18201999983911637985 9841814 1 18260824844203888490 9971528 1 18200872860092050750 9981440 41 17908693278422297312 > 472.21 9.39 3.77 0.92 10.05 0.28 0.04 -2.98 -0.22 -4.98 -0.03 0.31 0.24 -0.61 > 1060.832 > 251 > 2 5 10 $$$$