5389306 -OEChem-04262414293D 60 64 0 1 0 0 0 0 0999 V2000 5.4537 -4.1268 -0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 1.8303 -2.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 3.2722 1.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 4.3807 1.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 3.6061 1.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 1.4118 0.4353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 -1.6805 0.7347 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 -0.1521 -0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 0.3564 -1.4072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 1.0665 0.0799 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4029 0.5221 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 -0.7801 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 2.2642 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 -2.9343 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4695 -1.9656 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 2.6754 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 0.7962 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 3.2717 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3622 -3.8614 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 -2.9164 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 2.4532 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 1.4601 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -0.3149 -2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 0.5013 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 0.0575 -3.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 1.3714 -3.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 1.3696 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 0.1122 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 -1.2509 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 -2.1476 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 -1.4332 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 -3.2459 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3331 -2.5314 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9792 -3.4377 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 0.1915 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 0.3906 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 1.0173 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 -0.5552 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -1.2678 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 -2.7316 2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 -3.4341 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 -2.4127 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 -1.0733 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 -3.4364 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 -4.8186 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -3.1786 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5962 -2.4606 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -1.2749 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 -0.5550 -4.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 2.0841 -4.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 1.9659 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 3.5326 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 0.9776 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 -0.6551 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -0.1594 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 -2.1443 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8238 -0.7389 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 -3.9687 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2459 -2.6807 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6125 -4.2963 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 21 1 0 0 0 0 5 52 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 29 1 0 0 0 0 9 27 2 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 17 23 2 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 5389306 > 1 > 7 24 22 13 41 5 34 43 9 27 31 6 12 48 16 46 14 38 20 40 30 32 35 45 29 42 18 37 28 4 47 11 23 39 44 10 21 8 33 26 15 17 25 19 36 2 3 1 > 44 1 -0.56 10 0.62 11 0.3 12 0.27 13 -0.12 14 0.27 15 0.27 16 0.63 17 -0.04 18 0.56 19 0.28 2 -0.28 20 0.28 21 0.12 22 -0.05 23 -0.15 24 -0.33 25 -0.15 26 -0.01 27 0.14 28 0.18 29 -0.02 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.15 52 0.45 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 7 -0.81 8 0.59 9 -0.71 > 7.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 cation 1 9 acceptor 5 2 17 23 25 26 rings 5 6 10 13 16 18 rings 5 8 9 22 24 27 rings 6 1 7 14 15 19 20 rings 6 29 30 31 32 33 34 rings > 34 > 0 > 1 > 1 > 0 > 0 > 1 > 3 > 00523BFA00000007 > 81.2512 > 60.904 > 11285246 1 17531253854700475043 11387372 6 17476926757829043262 117089 54 18127699232041334630 11763715 3 18336847328321280972 12107183 9 18200609020894526313 12166972 35 18186525418882139975 12422481 6 16917069910524659031 12655364 74 11091319808849649626 12655387 17 18270414785201579985 131258 38 18120366811748374886 131258 43 18339660979362042414 14068700 675 18333731286777513063 14747282 140 16244039868172328250 14856354 85 17838336286114145494 14866123 147 18268431231638584537 15324884 4 16412964629848431572 17492 89 18412821391255901385 17909252 39 18337113466111793802 19319366 153 17910950567716584016 19438510 23 10879992458430318031 20715895 44 8286211534926090244 20775530 9 17968383359486326659 23559900 14 17968373546240545711 23569914 2 8404172060087335891 25222932 49 17910957173212196719 2838139 119 9655283831372279370 32027 91 18410567418922370515 3383291 50 17908987604395247521 484985 159 17976252439620462963 7970288 3 18340202994833349658 > 650.43 13 5.64 2.46 5.64 1.24 -2.35 21.49 2.24 -4.4 2.92 -0.93 -1.04 0.71 > 1428.989 > 351.4 > 2 5 10 $$$$