59743 -OEChem-03282422073D 57 62 0 1 0 0 0 0 0999 V2000 7.1335 1.8617 -2.4987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 0.2875 -0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3261 2.5243 -0.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 1.1528 -0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 -2.0220 -1.8459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 1.4328 0.2115 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -1.1769 0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 -0.1789 -0.4583 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 0.7932 -1.2923 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8850 1.1697 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 1.0648 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 0.7724 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 1.8403 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 1.5560 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -1.1304 1.3352 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3518 0.2799 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 0.9935 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1530 1.1497 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6761 2.4044 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -1.9350 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 -2.3153 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 -1.8332 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 -0.6407 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 -2.3005 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -3.0543 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -3.0475 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -3.4196 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -0.6073 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 -0.0715 2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 0.3409 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 0.4102 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2045 0.9584 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9267 1.4229 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3340 1.3180 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0294 0.0111 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 1.4531 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3639 0.9455 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -0.3028 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 2.9115 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 1.7513 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 1.1885 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 2.6221 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -1.6675 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 0.8622 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 0.2250 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3832 1.3234 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0175 0.6941 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 2.2969 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2539 3.2912 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 -2.0171 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -3.3470 -2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0415 -3.3428 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 -4.0002 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 -0.9861 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -0.0333 3.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 1.0243 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9145 1.8489 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 22 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 23 2 0 0 0 0 8 30 1 0 0 0 0 9 30 1 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 M END > 59743 > 0.8 > 2 35 39 3 59 14 41 36 57 42 62 22 74 45 58 81 61 56 64 28 49 78 67 34 25 48 19 65 44 9 51 18 16 75 68 37 63 70 13 27 1 15 55 72 26 20 73 30 21 47 53 54 8 7 29 76 83 66 69 31 17 23 40 82 5 6 38 79 71 80 10 46 24 77 43 32 50 52 33 11 4 12 60 > 39 1 -0.18 10 0.56 13 0.3 14 0.3 15 0.44 16 0.06 17 0.57 18 0.28 19 0.28 2 -0.56 20 -0.14 21 0.09 22 0.54 23 0.43 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 0.62 32 -0.15 33 -0.15 34 0.49 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.48 8 -0.62 9 -0.62 > 6.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 acceptor 5 2 3 10 18 19 rings 5 7 15 20 21 22 rings 6 20 21 24 25 26 27 rings 6 6 10 11 12 13 14 rings 6 8 23 28 29 30 31 rings 6 9 30 31 32 33 34 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000E95F00000002 > 112.8659 > 55.999 > 10290309 65 18271257065941770055 105312 117 18272651250990345222 10906281 52 18264215716853208129 11578080 2 18342469122800249150 12166972 35 11743537926450668987 12597179 24 18202563960288480799 12788726 201 18263916816672139506 13911987 19 18411980226791885977 14068700 686 18124875660542984853 14840074 17 18260830384411357669 15131766 46 15720825591295768524 15575132 122 18268155438729292390 1577012 14 17895194455127649428 15840311 113 17385721344791433915 173720 79 18262506018467114059 17980427 23 17604151531714723270 19319366 153 17895464843759736770 20511986 3 17895183411601017960 21033648 29 17845638378919841754 21344244 181 15770053938720788694 21360443 126 18411412913230462687 22122407 14 17750808825023211492 22182313 1 18128840619283286735 23569914 152 16769875965848429100 23576562 1 18189623915231231661 4112364 45 16661226788295156437 4258327 124 18187093887425210660 5171179 24 17627777936351217009 5265222 85 18341049743329647829 5486654 2 18271802406955701169 57527295 17 16127274186408356510 6086070 43 17561074835292265714 6669772 16 18337108956201492755 7237137 82 18340486785055194018 > 658.17 17.17 3.33 1.87 10.15 2.29 0.1 -16.32 4.04 -4.47 1.23 2.35 0 -1.17 > 1460.518 > 352 > 2 5 10 $$$$