443652 -OEChem-05032417453D 60 63 0 1 0 0 0 0 0999 V2000 0.6196 1.8515 -0.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 0.5570 1.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 3.9702 1.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 5.0077 -1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 2.4862 3.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 2.5054 -2.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -1.6659 -0.4760 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.7014 1.7740 1.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -1.7303 -2.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -4.4610 1.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6523 -1.5168 -1.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -3.7273 -0.6764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 3.6967 1.0166 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2053 3.6827 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8565 2.3517 1.6049 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8506 3.1473 -0.9798 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5370 1.8734 0.9989 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7918 3.0138 -2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.0488 0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 -1.1746 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 0.6296 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 0.0866 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -1.8472 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 -1.0406 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 0.6726 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -2.8480 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 -1.4711 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 -1.5788 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 0.1316 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -0.9923 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -2.1040 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0585 -3.4809 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -3.1091 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1806 -0.6822 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -4.0568 2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 4.5134 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 3.0649 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 1.6039 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 3.8133 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2644 2.5526 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 2.3138 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 3.9756 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 3.2500 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 4.9482 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 1.6214 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 1.6523 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 1.5014 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -3.1400 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -0.6903 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 -2.4556 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6462 0.5876 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 2.2976 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3855 -2.2897 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -4.4224 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -0.9683 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 0.2398 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -0.5028 -3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -3.4070 3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 -3.5402 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -4.9522 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 14 1 0 0 0 0 4 44 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 18 1 0 0 0 0 6 46 1 0 0 0 0 7 20 2 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 52 1 0 0 0 0 9 31 1 0 0 0 0 9 34 1 0 0 0 0 10 32 1 0 0 0 0 10 35 1 0 0 0 0 11 30 1 0 0 0 0 11 53 1 0 0 0 0 12 33 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 32 1 0 0 0 0 26 48 1 0 0 0 0 27 31 2 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 7 1 M END > 443652 > 1 > 1 35 19 9 22 49 20 27 16 13 6 21 4 38 45 44 48 42 3 53 34 41 54 11 23 33 25 50 51 37 32 29 30 7 47 2 5 26 40 36 10 52 18 14 46 15 17 39 12 43 24 28 31 8 > 47 1 -0.56 10 -0.36 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.09 2 -0.36 20 0.85 21 -0.18 22 0.03 23 0.09 24 0.92 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.08 32 0.08 33 0.08 34 0.28 35 0.28 4 -0.68 43 0.4 44 0.4 45 0.4 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.45 53 0.45 54 0.45 6 -0.68 7 -0.87 8 -0.53 9 -0.36 > 7.2 > 19 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 donor 1 9 acceptor 6 1 13 14 15 16 17 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings 6 7 19 20 21 22 24 rings > 35 > 5 > 0 > 0 > 0 > 0 > 1 > 41 > 0006C50400000001 > 133.2513 > 96.523 > 10675989 125 18200324349544911665 10721379 63 18342745130425275785 11045515 52 18120661227576689495 11578080 2 18045483249477310668 12156800 1 16807269334028174868 12160290 23 17111312727143186795 12788726 201 17686068192694121050 13004483 165 17903649475030320465 133893 2 18340779203682356803 13540713 5 17989209248995450147 14068700 675 18059591152505068012 14415361 192 18189325789715456880 14955137 171 17625584170246541379 15439362 3 18338241573589933261 1813 80 18269829822813181891 18681886 176 17846787290776744422 20567600 347 17913204540418834247 20600515 1 17771336475132646075 20642791 239 18194992714650305250 21133665 82 18055347197079189392 21304303 282 16461891625899510628 23366157 5 18410289233584419811 23559900 14 17775283842489016347 3298306 158 17842001279906215092 4017518 198 18055636368504996684 4058900 60 18192157211780786704 4409770 3 17182765581564973595 5081480 168 18338509751806429421 5171179 24 18263065644754236317 5265222 85 17695069194907503456 7164475 11 17758684343118828310 9981440 41 18050565450309293491 > 649.85 9.53 6.66 2.41 17.03 2.61 0.11 -4.75 1.64 -10.93 -1.08 -2.14 0.78 -0.82 > 1412.212 > 352.1 > 2 5 10 $$$$