70285611 -OEChem-05102418043D 56 59 0 0 0 0 0 0 0999 V2000 -4.5947 1.7764 -0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7576 -0.7464 -0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 3.1881 -1.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 4.4565 0.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -1.4188 0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -2.7676 0.2378 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 -2.4472 0.3069 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -2.2213 -1.4855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -0.3779 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 -0.3293 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 -1.6587 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 0.9081 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 0.7745 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -1.7478 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8379 0.6562 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 -0.6065 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -2.5874 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 1.4627 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.5452 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 2.6547 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 3.2919 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 2.7370 1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 -3.7901 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 -3.9209 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 -2.8651 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4445 -1.4752 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3711 -2.9183 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 3.0310 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5932 -0.7682 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -1.3532 -1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 2.4743 -3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 5.0434 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 1.7391 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 -2.7286 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 0.9242 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.1246 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 3.1758 2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 -4.6555 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -4.8695 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 -0.9699 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 -2.7764 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 -3.9748 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -2.3442 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 3.8107 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 3.1383 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 3.2020 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6302 -0.8776 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5008 0.1675 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3381 -1.6175 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -0.6855 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 3.0403 -3.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 2.4266 -3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 1.4853 -2.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 5.3387 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 4.3954 2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 5.9606 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 28 1 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 20 1 0 0 0 0 3 31 1 0 0 0 0 4 21 1 0 0 0 0 4 32 1 0 0 0 0 5 10 2 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 17 2 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 25 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 26 30 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 70285611 > 1 > 3 12 31 30 38 46 47 42 1 29 45 6 37 20 18 2 49 32 5 17 34 50 33 43 9 39 19 22 36 11 8 48 13 23 16 7 27 24 21 40 4 10 35 14 44 26 25 15 41 28 > 39 1 -0.36 10 0.31 11 0.31 13 -0.15 14 -0.15 15 0.08 16 0.08 17 0.65 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.18 24 -0.11 25 0.14 26 -0.3 27 0.26 28 0.28 29 0.28 3 -0.36 30 0.08 31 0.28 32 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.62 50 0.15 6 -0.62 7 0.05 8 -0.57 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 5 6 17 cation 3 7 8 25 cation 5 7 8 25 26 30 rings 6 12 18 19 20 21 22 rings 6 5 6 9 10 11 17 rings 6 9 11 13 14 15 16 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0430792B00000003 > 135.4621 > 55.864 > 10290309 65 18123177163853871113 10439779 11 18409158918393291426 10675989 125 18200319960183086001 11049842 53 18117283777191579668 12156800 1 16228822876889081452 12166972 35 17968666999522667230 12522641 24 18270975617641016507 12788726 201 18050860914194836206 13140716 1 18264484164957018947 13617811 41 17253999066000689295 14790565 3 17187568239760565409 14955137 171 18053409624929084323 15210252 30 18188782626106688550 15230672 131 17906167710070183728 15297060 5 17759830395191637253 15664445 248 18200884976300528462 15927050 60 17981886659603815758 20028762 73 17045985777104725343 20642791 105 16389285358495822875 20642791 178 18188504496450390173 20642791 239 17970658292563508702 20715895 44 17249763252834894479 22311459 1 18410571748408251443 23559900 14 18337659825281555769 3178227 256 18335996281290057395 3298306 158 18054513775168817404 350125 39 18337677413177784225 469060 322 17974577888238876242 5265222 85 17473551729915874092 6443956 14 18412824651510683672 6669772 16 18198901611562690645 9981440 41 17833824250432151051 > 615.14 9.65 6.5 1.65 13.8 4.25 0.64 -3.18 0.5 -7.77 -1.89 -2.05 1.63 0.53 > 1349.991 > 332.4 > 2 5 10 $$$$