21002833 -OEChem-05132408143D 48 51 0 0 0 0 0 0 0999 V2000 -4.3418 -0.5796 1.7119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 -2.6989 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 0.0287 0.7046 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -0.1558 -0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 2.2181 0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 2.6835 -0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 0.3491 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -1.0401 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 0.8225 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -0.5989 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 0.9130 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 -0.1683 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 0.4197 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 -0.3802 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 0.0338 -1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 1.3725 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 -0.9485 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 -0.3896 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 0.0241 -2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 0.9166 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 -0.1876 -1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 3.0351 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 -1.3762 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.4422 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4812 -0.7878 2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 -3.0628 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -0.5511 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 1.1089 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -1.2882 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 -1.9516 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 0.9993 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 1.7856 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 -1.4511 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 0.2233 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 0.2217 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 -1.7062 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7572 -0.5470 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2931 0.1860 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8606 1.6283 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 4.0926 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1687 -0.1936 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 -0.6983 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1344 0.0912 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0183 -1.7030 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1119 -0.9288 3.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3640 -2.8119 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 -2.6348 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 -4.1516 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 22 2 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 41 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 21002833 > 0.8 > 4 31 29 6 3 15 20 27 28 14 30 35 36 23 26 7 24 25 16 22 33 10 21 2 37 34 9 8 32 5 12 18 19 13 17 1 11 > 33 1 -0.36 10 0.37 11 0.41 12 0.1 14 0.08 15 -0.15 16 0.31 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.47 23 0.08 24 -0.15 25 0.28 26 0.28 3 -0.84 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 -0.62 6 -0.62 7 0.37 8 0.37 9 0.37 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 11 cation 3 5 6 22 cation 6 12 14 15 18 19 21 rings 6 13 16 17 20 23 24 rings 6 3 4 7 8 9 10 rings 6 5 6 11 13 16 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01407A5100000004 > 129.7347 > 45.85 > 10670039 82 15502647136141866366 10673678 19 17314528109228519268 11135926 11 18340773753712073980 11545043 162 17530967990509169283 12166972 35 18060413616734347408 12236239 1 17703793634472496513 12390115 104 16951394435558404565 12403259 415 17676206905259697001 12422481 6 16987731090546180469 12616971 3 17989214745904709787 12730499 353 17967532402053043570 12788726 201 17202785763718743769 13533116 47 18202560683797548322 13583140 156 18113896087440125651 13760787 5 18273216426010976585 13782708 43 17821731654073007043 14863182 85 16343709824567665036 15081414 286 18188213224833541468 15183329 4 18411417314986463020 15475509 35 14692301582746978260 15483637 11 18121218942224537674 15788980 27 18131068234288491837 17349148 13 17775570831612605622 17844677 252 18409451379959590293 17857418 61 17703785916421546879 1813 80 18129953277942385188 18222031 100 18342449306221577730 20612939 158 18341328980591539101 20645477 70 18335422370231423402 21033648 144 18199460150780072845 21033648 29 17895182359735041277 21033650 10 15911952545809900441 21267235 1 18341061727116585214 21285901 2 17967807216047265972 21315759 40 17846493768975515255 21315763 178 17704356562877176450 21365058 113 18040724640730902372 21792961 116 18113620054777556558 22061861 79 18333728009574827303 221357 26 18334847312401646349 22393880 68 17749103413679409931 2303208 19 17749398074179195875 23081809 10 17775287166234294067 23522609 53 17559980837891003121 23559900 14 18335979852232437243 23569914 152 17398354583197651239 3004659 81 17489591186038933716 314194 84 18343584031938067018 345986 75 18059570235823893800 34797466 226 17168151169097483663 3729539 64 17969499312412942026 3882209 13 17104503486283266474 4015057 19 18411701032299937091 4098825 35 18337666426788812245 46194498 28 17676490575196837692 59682541 52 18337378405358776869 70251023 43 18265613179126198354 > 503.41 15.93 2.36 1.65 5.44 0.34 -0.26 -7.03 2.55 -5.91 0.04 4.07 -0.2 0.41 > 1100.206 > 270.8 > 2 5 10 $$$$