56118402 -OEChem-04182422223D 49 52 0 0 0 0 0 0 0999 V2000 2.0919 -4.5643 0.9892 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 0.8129 1.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 1.4182 -0.7317 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2129 1.0381 0.9843 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 0.8994 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 1.7731 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 1.1528 -1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7467 3.0361 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 2.6200 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -0.5736 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 1.3270 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -1.0062 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -1.4893 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 1.9518 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2869 1.3443 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -2.3543 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -2.8373 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 0.0921 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -3.2698 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 1.9019 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 -0.0757 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -0.9176 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 3.1787 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8406 -1.2075 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 -2.0552 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 -2.1959 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 2.0158 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 1.2974 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 0.5233 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 0.9334 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 3.4675 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 3.7985 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 3.2390 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 2.7491 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 1.8898 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 -0.3357 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 -1.1692 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 1.8502 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 3.0256 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -2.6914 2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 -3.5503 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0075 1.1911 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 -0.8239 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 4.0226 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 3.2518 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 3.2818 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7760 -1.3180 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 -2.8375 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -3.0879 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 56118402 > 0.8 > 1 39 59 72 3 81 18 58 69 88 19 87 73 50 77 92 30 62 54 89 55 29 31 16 48 66 46 78 42 60 82 74 63 91 67 11 13 53 12 90 25 41 32 64 56 15 49 65 70 43 51 75 26 36 9 20 45 85 7 23 4 83 35 34 44 68 10 61 80 8 47 17 38 33 86 28 27 57 76 52 14 2 5 6 40 71 37 84 24 79 21 22 > 31 1 -0.19 10 -0.14 11 0.57 12 -0.15 13 -0.15 14 0.24 15 -0.18 16 -0.15 17 -0.15 19 0.19 2 -0.57 20 -0.33 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 3 -0.73 35 0.37 36 0.15 37 0.15 4 0.03 40 0.15 41 0.15 42 0.27 43 0.15 47 0.15 48 0.15 49 0.15 5 0.44 > 6 > 8 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 4 15 18 20 21 rings 5 5 6 7 8 9 rings 6 10 12 13 16 17 19 rings 6 18 21 22 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03584C8200000001 > 58.8013 > 40.689 > 10074138 170 17403707426961712760 10090160 65 18189332553397696908 10616163 171 18272092703615571495 11069576 57 18267277950461252975 11578080 2 17895183347292508477 12107183 9 17763471617057116177 12553582 1 17906452130370287118 12633257 1 17981046314986937071 12788726 201 18201442501999703673 13224815 77 18341609326128760557 13533116 47 18338802213383452593 13726171 33 17489046927493619513 14178342 30 18271514343188130024 14787075 74 17840866596617776532 150020 26 16915388684348027399 15250474 111 18412822469756916059 15537594 2 18270126850108837111 16110190 28 17908982110947653834 17138139 8 17766547337141616271 17349148 13 17895184545709942824 17492 89 18411136896973192299 17818456 19 17912649003732564329 19319366 153 18193549193253982519 20567600 347 18335984280823766994 20681651 13 18272936007802313265 21054139 6 18338797939542671036 21421861 104 18410860927763993619 22393880 68 18341620317029524028 23559900 14 17559123072707566125 23566358 27 18337117765326401886 340366 18 17906455424457365129 3797600 57 17917427674476713284 4409770 3 13875412224388547917 463206 1 17837485628991658639 469060 322 15431179052667946323 5309563 4 17835805571093018611 6287921 2 18341609283016024946 6823239 73 17702678648177975342 7097593 13 18195242213495335198 > 511.96 9.55 4.53 1.5 5.85 2.59 0.06 -1.28 -0.74 -2.76 1.17 -0.36 0.16 -3.17 > 1123.129 > 278.8 > 2 5 10 $$$$