35596456 -OEChem-03282416043D 50 52 0 0 0 0 0 0 0999 V2000 -1.0208 0.3603 -2.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 1.8224 -0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 -0.7113 -1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 -0.9274 -0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 1.1765 0.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -2.0412 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 -3.3622 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -1.8226 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 -3.4926 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 -1.9555 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 -3.2822 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 0.1938 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 1.2345 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 2.1739 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 0.2018 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 2.2737 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 0.3160 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 -0.8229 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 2.8071 1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 1.5622 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 -0.7157 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 1.6693 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1171 0.5305 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 2.6747 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4209 2.0702 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -1.9332 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 -2.0929 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -3.4602 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 -4.1957 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9086 -2.5701 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 -0.8423 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 -2.7681 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -4.4871 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 -1.8740 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 -1.1265 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2225 -4.1051 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1972 -3.3146 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -0.9502 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 1.8796 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 2.9152 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 -1.7986 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 3.2387 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 2.4787 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1769 0.6275 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 2.6403 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6041 2.9811 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 1.7637 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4023 -2.4123 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0775 -2.6541 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4590 -1.6846 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 35596456 > 1 > 2 69 86 26 62 40 48 82 16 34 79 63 75 35 74 17 89 67 32 83 39 14 58 37 18 10 51 76 11 57 64 49 72 33 50 66 36 9 52 29 13 45 25 28 30 38 73 46 65 70 44 20 81 15 80 77 61 71 21 6 88 54 12 56 68 87 27 1 24 53 31 19 60 85 7 4 59 41 90 78 47 23 42 84 5 3 8 55 22 43 > 31 1 -0.57 12 0.62 13 0.12 14 -0.11 15 0.54 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.01 26 0.14 3 -0.57 38 0.37 39 0.37 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.54 6 0.3 > 8.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 16 19 24 25 rings 6 17 18 20 21 22 23 rings 6 6 7 8 9 10 11 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 021F28A800000002 > 56.5172 > 40.601 > 1100329 8 17977384936697909635 11405975 8 18412259515803972160 12107183 9 18194396689850277874 12549972 3 17917130797857894080 12616971 3 17312822667867093252 12760667 363 18339076102746629655 12788726 201 18120393178593834799 13052359 8 18408609141346880481 13140716 1 18193843639448495559 14844126 61 18340764935590470387 14866123 147 18409450267610819403 15042514 8 18409452487892418897 15927050 60 18267582408303693015 17844677 252 18340771546009011580 19958102 18 18261662693022145278 21033648 144 18339627998156111228 21033648 29 17489004034551246810 21236236 1 18413105069740634765 22182313 1 17703250454411730036 22224240 67 18269562650673789545 23559900 14 18271801294928215568 244849 19 17630351678128375351 3759504 43 18338515244679463421 4015057 19 17845354639926322640 4058900 60 17979075990208796793 4073 2 18411134741421128290 4214541 1 18412259532699115044 4409770 3 18337667612009888215 469060 322 16660642972905261751 484985 159 18260543437910140267 497634 4 18114742741410617316 5104073 3 18411688895255154128 5171179 24 17630307861051479721 5486654 36 18334015003737260178 559249 180 18338230471310209650 59755656 520 18335980848591198085 79837 15 18198074585761690873 9981440 41 17632294506563335591 > 507.5 13.29 4.31 1.14 21.03 2.03 0.14 -0.08 -2.66 -6.96 -1.49 -0.94 0.18 0.45 > 1081.262 > 279.1 > 2 5 10 $$$$