5280459 -OEChem-04272401073D 52 55 0 1 0 0 0 0 0999 V2000 -1.2404 -2.2947 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 -0.6603 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -1.6449 -0.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 -4.1213 -1.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5978 -0.7901 1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 1.6010 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 -2.3907 -0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 -2.8634 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 0.9149 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 3.9040 1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 5.1288 -0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 -1.7853 -0.5424 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2466 -3.1941 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9920 -0.7259 0.3745 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7286 -3.3141 0.1258 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4928 -0.9601 0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3348 -4.6557 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -0.2003 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 1.1023 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -1.1929 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -0.6588 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 0.7167 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 2.1566 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 -1.5126 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 1.2481 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 2.5404 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 2.7716 -1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -0.9786 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 0.3989 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 3.5383 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 3.7694 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 4.1528 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -1.6363 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 -3.4242 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 0.2692 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -3.2329 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -0.3125 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.7821 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 -5.4924 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -4.7048 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3449 -1.7254 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -3.9452 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -0.0624 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 2.3210 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 2.0676 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 2.4836 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 -1.6345 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 4.2442 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 -3.2682 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 0.1875 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 3.3711 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 5.2658 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 20 2 0 0 0 0 8 24 1 0 0 0 0 8 49 1 0 0 0 0 9 29 1 0 0 0 0 9 50 1 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 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 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 48 1 0 0 0 0 M END > 5280459 > 0.8 > 1 38 42 26 37 45 22 33 16 40 44 31 23 13 43 39 19 35 21 27 32 41 8 15 17 7 29 36 25 18 30 34 12 28 20 14 6 10 24 11 9 3 5 2 4 > 43 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 18 0.09 19 0.05 2 -0.36 20 0.47 21 0.09 22 0.08 23 0.03 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.08 31 -0.15 32 0.08 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.45 51 0.45 52 0.45 6 -0.16 7 -0.57 8 -0.53 9 -0.53 > 4.2 > 18 1 1 acceptor 1 10 donor 1 11 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 7 acceptor 1 8 donor 1 9 donor 6 1 12 13 14 15 16 rings 6 21 22 24 25 28 29 rings 6 23 26 27 30 31 32 rings 6 6 18 19 20 21 22 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 162 > 005092CB00000001 > 100.1258 > 91.446 > 10050765 1 18338514137453353886 10930396 42 17834921495013624936 11045515 52 18337386170896887751 11552529 35 18342459210136854040 11578080 2 17344878937036461673 12160290 23 18121814688199162233 12422481 6 17904801836758786681 12553582 1 18192735515989161663 12788726 201 18334284384028062954 13004483 165 18410284847979835059 13140716 1 18122623031757529674 13540713 4 18201999894761478478 13692114 37 18052233134607691053 138480 1 16176504539551624621 14028597 1 17604970638033886482 140371 6 18335144240886387500 14790565 3 17906170650871989541 14866123 147 18194120711646040594 15131766 46 15265351838648664192 15230672 131 17902241006007312766 15927050 60 17834674894528116487 17138139 8 17695864949294377925 17980427 23 17702679898435392507 18681886 176 17981035637698966778 20600515 1 18267602370926017335 20642791 13 18410573959492475940 21641784 216 18187942706660905092 21796203 349 17323553011995790154 23558518 356 18261396603119188294 23559900 14 17689426514028669667 255183 313 18269008505060330009 283562 15 18409161082972191483 3027735 51 18268142072501144119 3380486 145 18336837510352830163 350125 39 18411702114980543232 3886686 26 17832385793635389018 4015057 19 17904190783066433399 4409770 3 18334282163693747861 463206 1 18047192126865625242 508180 173 18118096265419664311 5104073 3 18338504241911767904 57527452 28 16199865198083598263 6004065 56 17836070539739965638 653340 110 18410849928653370466 6669772 16 17476922350765213046 9777508 108 18339073775164258680 > 593.98 9.71 6.8 1.12 13.83 2.73 0.14 -3.25 0.78 -9.86 -0.2 -0.96 0.72 -0.17 > 1310.348 > 315.5 > 2 5 10 $$$$