3147878 -OEChem-05082412163D 45 48 0 0 0 0 0 0 0999 V2000 2.0168 2.5138 0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -2.4916 -1.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 1.9337 -0.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -0.7797 -1.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 2.6218 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 2.4493 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 2.5814 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 2.4069 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 3.1290 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 0.9444 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 -0.3183 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 1.3637 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 0.3648 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 -1.3403 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -0.9402 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 0.7337 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -1.8815 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 -1.3370 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 -0.2058 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 -1.5119 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -1.7672 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 -1.5242 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -2.3408 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 -2.0979 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1267 -2.5061 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 3.6613 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 2.1538 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 1.8759 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 3.4813 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 3.1610 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 1.5476 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 1.3684 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 2.8690 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 3.0140 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 4.2027 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -0.9014 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3785 1.7464 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 -2.9068 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1874 0.0818 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 -2.2431 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 -1.6465 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -1.2190 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1856 -2.6582 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 -2.2264 2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 -2.9524 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 3147878 > 0.8 > 1 5 2 8 3 7 6 4 > 32 1 -0.57 10 0.11 11 0.11 12 0.47 13 0.09 14 0.47 15 0.09 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.84 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.37 6 0.37 > 4.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 10 11 12 13 14 15 rings 6 13 15 16 17 19 20 rings 6 18 21 22 23 24 25 rings 6 3 5 6 7 8 9 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0030086600000001 > 90.3095 > 45.694 > 104564 63 18339935908144221365 10688039 33 18188490289125738775 1100329 8 17541649526587550026 11680986 33 18056486049746936270 12236239 1 17345759731998088687 12422481 6 18198085645734429827 12553582 1 18269003157388033782 12633257 1 18270983257649578889 12788726 201 18337120067544819464 13134695 92 18052256490755800077 13140716 1 18269549439163774674 13540713 4 18271518707528413182 13544653 18 18336264660125128175 13583140 156 17169555108345394520 13965767 371 17342137812126673083 14223421 5 18411135861590083680 14790565 3 17112131296381480396 14866123 147 18190176776533113355 17357779 13 18338505443542637879 20600515 1 17024575914377217615 20739085 24 18194134133476394917 21041028 32 18339366382685293651 21049683 118 17905862826576951881 21236236 1 18411135810345732310 21641784 216 18115603654651958452 22182313 1 17988088785984675350 23175994 123 18042684078042071447 23558518 356 18334297565045661209 23559900 14 17313939861126543382 2748010 2 18271801277595170972 3027735 51 18335417933303840939 3383291 50 17113543610678247867 350125 39 18341049718013843008 4340502 62 18054237523031367553 469060 322 17168155494614886183 5104073 3 18339629055012731498 56638632 10 16698335472951796688 59755656 520 18119523233253198189 81228 2 18261970556752506791 9709674 26 18127970811032619134 9981440 41 17914592987392420898 > 492.79 8.7 4.06 1.3 6.81 1.73 0.13 -4.75 1.78 -4.54 0.3 -1.06 -0.02 1.07 > 1083.525 > 262.9 > 2 5 10 $$$$