60159013 -OEChem-04242412443D 74 77 0 1 0 0 0 0 0999 V2000 -0.9213 -0.2746 -2.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 4.2732 -0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 0.1307 2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 -3.2842 0.8769 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 -2.3610 -3.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 -1.3440 2.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 0.0969 1.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 0.6274 -0.3226 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5458 1.0059 -0.9542 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8297 1.8762 -0.3492 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5899 0.3661 -0.0126 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7402 2.5381 -1.1619 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4349 -0.6425 -1.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2110 3.1117 0.3696 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5102 0.2667 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 3.2839 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 -0.9040 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 2.8944 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 1.6038 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -1.4025 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 4.0108 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 -1.3023 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 1.7294 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -1.5067 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 1.4153 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -2.1361 0.2268 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8194 -1.2367 -3.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9200 0.1988 0.9043 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3404 -2.1516 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7005 -0.8224 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 -1.1138 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 -2.5899 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 -0.7133 -4.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4001 0.1103 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 -2.5210 2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.1917 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7322 -2.0411 1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6318 0.5630 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 2.1611 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 1.0745 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 2.8393 -1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -1.3482 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 3.0477 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 -0.1419 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -0.7509 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -1.7410 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 2.7142 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 3.9536 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 2.3098 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 1.2932 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 -1.8702 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 4.1362 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 4.5034 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 4.3756 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 2.0769 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 -1.0219 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3201 1.2603 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8645 2.3172 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 0.3220 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -2.5350 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7985 -0.1577 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8414 -3.0108 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7970 -3.3837 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5290 -1.7727 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 -0.4561 -4.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 -1.4867 -5.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 0.1594 -4.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9352 1.0134 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8810 -0.7472 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5305 -0.0067 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 -3.1827 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8154 -0.8174 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -2.9968 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6207 -2.3287 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 54 1 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 73 1 0 0 0 0 5 27 2 0 0 0 0 6 31 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 28 59 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 30 36 2 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 74 1 0 0 0 0 M END > 60159013 > 0.8 > 1 6 10 14 8 2 3 7 9 13 4 12 11 5 > 47 1 -0.43 10 0.14 11 0.3 12 0.14 13 0.42 14 0.42 15 0.57 16 -0.28 17 0.14 19 -0.29 2 -0.68 20 -0.29 21 -0.3 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.48 27 0.66 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.45 33 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 71 0.15 72 0.15 73 0.4 74 0.15 8 0.06 > 5.6 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 7 8 9 11 15 rings 6 22 29 30 35 36 37 rings 6 8 9 10 12 14 16 rings > 37 > 8 > 1 > 2 > 0 > 0 > 1 > 4 > 0395F42500000001 > 109.4725 > 56.156 > 10622 236 17912631690899131975 11445158 3 18041002851695887950 11456790 92 18263099768812644553 12107183 9 18410300190240995531 12293681 160 11458434534923925932 12422481 6 17988651739789990814 12633046 712 18118116094603655591 12633257 1 18340218439978246847 12788726 201 18263383416361986144 13140716 1 18342462551347155441 13782708 43 16660642947488769338 14068700 675 18411978074511851571 14856354 85 18410013226091092270 14950920 106 18337391672608400687 14955137 171 18272942600640149420 15274700 242 18262780888739302002 17492 89 18120941865483619195 17686467 74 18188199928890425826 17980427 26 17908700983926487612 1813 80 18341896303364980246 19319366 153 17403463365065289253 21033648 29 16773517685545640946 23559900 14 17749961075514190201 249057 3 18335423422662311713 25222932 49 17259921027206975183 255183 313 17346024589761752958 2838139 119 12175622867404504658 4409770 3 18044931277888130837 44880168 125 17417806181350134742 469060 322 17987776584701555702 484985 159 17825371995549616058 5104073 3 18199484323330288235 9896288 288 17906171750847607640 > 721.25 12.69 4.28 2.87 9.44 3.61 -3.65 -11.1 8.57 0.98 0.38 -1.41 -1.55 -2.47 > 1530.988 > 395.2 > 2 5 10 $$$$