71296110 -OEChem-04262408363D 85 86 0 1 0 0 0 0 0999 V2000 0.6170 -2.3616 -2.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -4.6988 -0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 0.1491 1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3011 -0.7656 -1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 0.3958 1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 2.8095 -0.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 4.5503 -1.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 -0.5915 3.3654 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 0.3731 0.5389 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 2.6185 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 0.8731 3.2973 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -2.3208 -0.8888 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4401 -2.4223 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 -2.3503 0.6100 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0874 -3.4152 -0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4443 -3.4914 -0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6929 -1.1930 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -3.6787 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 -2.1963 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 0.1991 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 -3.9663 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 -2.0281 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9449 -0.6369 0.6583 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7694 0.8383 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 0.8795 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -1.0963 -2.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3268 0.0358 -0.6804 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1835 -3.1462 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 2.1587 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 2.1812 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 2.7510 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 1.4204 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 0.7356 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 2.5917 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 3.7137 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 0.0802 2.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2842 -0.5167 -2.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 3.8493 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 2.7374 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1652 -0.2839 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 5.2202 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4362 -0.0018 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 -1.3599 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 -3.3340 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -1.6189 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1967 -2.2074 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -3.2493 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 -4.2735 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -1.1672 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -1.4468 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 -3.8821 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 -3.6595 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -4.5162 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 -1.3019 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 -3.1943 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -4.2308 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -4.8573 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 -5.3508 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 -0.7222 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -1.1483 -3.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -0.8420 -2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -0.3054 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 0.0899 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2092 -3.0728 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 -4.1406 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 -3.0866 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 -0.4433 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 3.6893 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9821 1.4651 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 2.0463 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 0.7515 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 1.7098 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8323 3.4942 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 0.5253 -2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3134 -0.7824 -3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0442 -1.1501 -3.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 1.8272 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9069 -1.3115 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 5.6006 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 5.2485 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 5.9088 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 0.9451 4.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 1.4109 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1846 -0.7867 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7532 1.0060 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 71296110 > 1 > 2 17 31 33 27 26 3 28 18 24 32 14 34 12 1 30 16 8 9 35 4 21 20 29 22 10 15 5 19 13 11 37 25 6 36 7 23 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 4 > 2 > 3 > 0 > 0 > 1 > 824 > 043FE46E00000002 > 121.205 > 71.053 > 10462674 296 17982161533226420430 11136131 41 18117827808241642082 11488393 25 17843133498121719158 11513181 2 18200305498917093047 13560911 43 18408039632736279891 14117953 113 18412544344965401551 14279260 333 17821721720472391512 15320467 1 18409725157943209469 15439362 3 17618220603373808772 16112460 7 18126855893325893809 19311894 1 18194400224424141958 19611394 137 17825679017282318243 20764821 26 18267021648682781485 50677037 204 17908142436499134728 > 802.44 13.01 6.49 2.27 17.65 1.74 0.76 1.77 -1.05 -3.13 -1.93 -2.76 -1.06 -0.15 > 1640.338 > 458.8 > 2 5 10 $$$$