5486953 -OEChem-04252403593D 73 77 0 1 0 0 0 0 0999 V2000 2.2389 1.6089 -0.3965 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 4.2760 -0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 4.6812 0.9218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 3.7561 -3.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 1.3485 -1.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 1.4910 3.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 -0.2583 -2.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8091 -2.1806 -1.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 -1.9218 0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 -3.4894 -2.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 0.7621 1.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -3.0207 1.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6944 -0.3915 2.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -4.2501 1.9818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -1.3473 -1.3475 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 -1.1229 -0.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6511 -6.1767 0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 3.7860 -1.3184 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4810 4.7104 -0.4412 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6427 3.0479 -2.1628 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0629 3.0079 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 3.1200 -1.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8221 3.5854 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 1.9006 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 1.3549 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 3.0860 2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 0.1847 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 1.9574 2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 -0.5350 1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 -0.3170 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 0.5702 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 -1.6705 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 0.2280 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 -1.4742 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 -0.9306 -1.4574 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5061 -1.3930 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 2.1960 4.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 -2.6062 -1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -2.7689 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 -4.2174 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 -1.4440 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 -4.7931 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9504 -0.3243 1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5664 -4.0257 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 4.3561 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 5.7461 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 2.0344 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 3.2813 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 3.6142 3.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 3.2795 -3.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 0.1119 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 -0.9458 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 0.7964 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 0.8487 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3981 -2.6489 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 -1.5836 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -1.4674 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.7001 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 1.6842 5.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 3.2221 4.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 2.1418 4.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 -0.6987 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -2.1120 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -2.4383 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 -4.8360 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -4.2525 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -2.3339 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7595 -1.6409 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 -4.7998 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 -6.7342 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -6.5856 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3154 1.4755 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 -2.5181 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 31 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 20 1 0 0 0 0 4 50 1 0 0 0 0 5 24 1 0 0 0 0 5 33 1 0 0 0 0 6 28 1 0 0 0 0 6 37 1 0 0 0 0 7 33 2 0 0 0 0 8 34 2 0 0 0 0 9 36 2 0 0 0 0 10 38 2 0 0 0 0 11 43 1 0 0 0 0 11 72 1 0 0 0 0 12 44 1 0 0 0 0 12 73 1 0 0 0 0 13 43 2 0 0 0 0 14 44 2 0 0 0 0 15 35 1 0 0 0 0 15 38 1 0 0 0 0 15 58 1 0 0 0 0 16 36 1 0 0 0 0 16 41 1 0 0 0 0 16 62 1 0 0 0 0 17 42 1 0 0 0 0 17 70 1 0 0 0 0 17 71 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 29 32 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 40 42 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 41 43 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 42 44 1 0 0 0 0 42 69 1 0 0 0 0 M END > 5486953 > 1.4 > 1 18 13 41 34 32 7 39 16 26 14 20 27 56 46 35 6 25 49 10 2 58 17 4 33 43 22 37 44 42 9 53 8 21 3 29 19 23 11 36 24 52 15 45 57 47 5 40 54 55 12 31 38 48 50 30 28 51 > 51 1 -0.46 10 -0.57 11 -0.65 12 -0.65 13 -0.57 14 -0.57 15 -0.73 16 -0.73 17 -0.99 18 0.14 19 0.56 2 -0.56 20 0.28 21 -0.14 22 0.51 23 0.08 24 0.08 25 0.03 26 -0.15 27 -0.17 28 0.08 29 0.14 3 -0.36 30 0.03 31 0.23 32 0.06 33 0.71 34 0.49 35 0.36 36 0.57 37 0.28 38 0.57 39 0.06 4 -0.68 41 0.36 42 0.33 43 0.66 44 0.66 49 0.15 5 -0.23 50 0.4 58 0.37 6 -0.36 62 0.37 7 -0.57 70 0.36 71 0.36 72 0.5 73 0.5 8 -0.57 9 -0.57 > 15.2 > 24 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 donor 1 16 donor 1 17 cation 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 11 13 43 anion 3 12 14 44 anion 5 2 18 19 20 22 rings 5 27 29 30 32 34 rings 5 3 18 19 21 23 rings 6 21 23 24 25 26 28 rings 6 5 24 25 27 30 33 rings > 44 > 6 > 0 > 0 > 0 > 0 > 1 > 40 > 0053B96900000001 > 113.8426 > 122.71 > 10842077 115 17395578290467231980 12156800 1 14941877342590499053 13947930 73 17895758537750092867 15264996 55 18044945575686710138 15351339 4 17332251304074743500 20764821 26 18046660903824504746 25019877 29 17060336374524691158 392239 28 17489010661137567200 463206 1 18052275173410324957 469060 322 18262814959949359273 56638632 33 18196084676078950651 > 818.1 9.14 7.98 3.26 11.56 3.27 -1.61 3.61 -5.6 -1.13 0.85 -0.73 -1.72 -1.63 > 1759.957 > 453.9 > 2 5 10 $$$$