57891793 -OEChem-05142412513D 52 55 0 0 0 0 0 0 0999 V2000 -5.9745 1.8794 1.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4811 0.5447 -0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 2.1728 -0.5013 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2945 -1.5110 0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 0.1753 -0.1549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 -2.0588 0.2951 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 0.2603 -0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 -0.3258 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 -1.5148 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 -1.1896 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 0.6828 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 -0.0998 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -2.8532 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 0.9830 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0062 0.7894 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1439 -0.7698 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3813 1.0087 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -3.7755 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 -0.5507 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1377 0.3387 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -3.3294 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 0.7614 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9564 -0.0997 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 2.1157 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2600 0.3937 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4032 2.6091 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4834 1.7482 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3868 -0.5030 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 2.5232 2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1808 -0.1795 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7219 -0.2258 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 1.7358 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 -3.1690 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 1.2800 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 -1.4637 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 -4.8187 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0423 -1.1049 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -0.7366 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 -4.0311 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7768 -1.1559 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 2.8424 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5782 3.6642 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4874 2.1620 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7673 3.1800 3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3862 3.1630 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 1.8032 3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2357 0.1053 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1312 -1.2603 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8436 0.1003 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2353 -1.1755 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5694 0.2524 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3375 0.4073 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 29 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 14 2 0 0 0 0 4 28 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 21 2 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 31 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 57891793 > 1 > 6 34 45 38 32 59 56 41 40 33 58 24 49 50 30 39 36 55 53 37 12 27 52 25 35 1 17 47 29 51 54 43 2 46 57 48 44 18 15 28 19 13 16 7 42 10 26 14 20 23 4 8 31 9 22 3 21 5 11 > 42 1 -0.36 10 0.11 11 -0.3 12 0.05 13 -0.15 14 0.64 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.16 22 0.12 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.42 29 0.28 3 -0.57 30 0.28 31 0.06 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.29 6 -0.57 7 -0.55 8 -0.05 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 5 8 9 10 11 rings 6 12 15 16 17 19 20 rings 6 22 23 24 25 26 27 rings 6 6 9 10 13 18 21 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03735BD100000006 > 111.7943 > 50.863 > 10670039 82 17988922246037607601 10835480 77 18267864076996978560 10906281 52 18341068388125584500 11135926 11 18409163299808468663 12107183 9 18335419067776034834 12655364 131 18196943175401407770 12838862 33 18262783138995423246 12977781 61 17701566058285768990 13631057 29 18270114751755962303 13914758 101 17632582626234228330 14068700 675 18060701701524120697 14117953 113 18187364328883827940 14251764 18 18342177769509182532 14790565 3 18409736153165553721 15131766 46 16155981550130418276 15183329 4 18409446994882175492 15419008 47 15195563490001075675 15849732 13 17458344156456853278 15927050 60 18334571377854301746 19611394 137 17750246970766233035 21236236 1 18264207083483704455 21403212 168 18334006181885197886 22311459 1 18335419054722217214 23559900 14 18267018539712235656 23569917 315 18336551602923105099 249057 3 18333732447067159404 2838139 119 18060138760244210905 3004659 81 18260264179821739268 3178227 256 18261685847808016209 335352 9 18408323302825815830 3633792 109 18410854330567801629 397830 11 15503235520733813068 4017518 198 17989212556057952678 4073 2 18044094782068390424 4093350 32 17346322532012666438 437795 51 16732983090245303890 4408954 64 14565948102051481755 4516262 110 18340489963953848865 5104073 3 18188487016814483432 5385378 56 18335426707663414115 5758199 1 18411984654776139057 59755656 520 18336258028933195207 6328613 192 18337676437846376252 6371380 46 18412542137378708480 7226269 152 18130794459750676848 9961470 85 17980474887064700393 > 599.55 23.08 3.14 1.15 13.26 2.13 -0.35 -8.64 2.91 0.48 -1.15 -2.3 -0.5 -2.56 > 1323.395 > 323.2 > 2 5 10 $$$$