70680286 -OEChem-05092408503D 78 80 0 1 0 0 0 0 0999 V2000 2.7703 0.0159 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -1.0009 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 0.9020 0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 -1.4117 0.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1759 -2.1326 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 -2.0384 -0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.2604 -0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 1.3568 -0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8066 0.4682 -1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 -2.2721 -2.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3427 -1.3499 0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 2.8698 2.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 -4.4185 1.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 -4.0909 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 2.9592 1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1216 2.8518 -0.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7919 2.0258 -0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3290 0.7090 -1.3302 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 0.0392 0.4629 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4544 -0.6433 -0.3305 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1924 1.4802 0.8092 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8941 -0.4736 0.3730 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1976 -0.8906 0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1789 1.5081 1.4932 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9205 -0.0600 0.5382 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1095 0.6499 -0.1167 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0479 0.0207 -0.7831 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5761 -0.1043 -1.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8448 -2.2714 0.2385 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5178 0.0135 -0.3525 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8112 -1.5828 -1.0395 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6090 -2.1896 -0.3063 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0290 -1.4175 -0.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6492 2.9268 1.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 -3.1722 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 -3.6085 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 3.0637 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5584 2.0719 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 4.3964 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4129 2.5393 -2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -0.5357 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -0.2524 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 1.9309 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -1.0439 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 -0.4409 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 0.9361 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 0.4411 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 0.6572 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -0.2750 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 0.0043 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 -2.7797 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6140 0.5610 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7186 -1.6847 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 -2.2344 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0936 -1.9525 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 3.4079 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 3.5385 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 -2.7398 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -3.3455 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 2.2261 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7234 -3.6177 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 -4.2783 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -2.4069 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6891 0.1749 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 3.1959 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 1.6326 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4576 0.3864 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 -2.2180 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7937 -2.1785 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 3.7835 2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2611 -4.9743 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -4.9924 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2573 4.6443 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 5.1716 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 4.3606 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2808 1.8846 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7669 3.5554 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8214 2.5339 -3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 20 1 0 0 0 0 6 63 1 0 0 0 0 7 21 1 0 0 0 0 7 65 1 0 0 0 0 8 27 1 0 0 0 0 8 66 1 0 0 0 0 9 28 1 0 0 0 0 9 67 1 0 0 0 0 10 31 1 0 0 0 0 10 68 1 0 0 0 0 11 33 1 0 0 0 0 11 69 1 0 0 0 0 12 34 1 0 0 0 0 12 70 1 0 0 0 0 13 35 1 0 0 0 0 13 71 1 0 0 0 0 14 36 1 0 0 0 0 14 72 1 0 0 0 0 15 37 2 0 0 0 0 16 38 2 0 0 0 0 17 26 1 0 0 0 0 17 37 1 0 0 0 0 17 60 1 0 0 0 0 18 30 1 0 0 0 0 18 38 1 0 0 0 0 18 64 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 23 45 1 0 0 0 0 24 34 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 29 35 1 0 0 0 0 29 51 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 36 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 70680286 > 1.2 > 1 18 12 16 15 22 19 6 14 4 7 20 13 17 21 10 5 11 8 9 2 3 > 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.56 26 0.3 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.3 31 0.28 32 0.28 33 0.56 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 6 -0.68 60 0.37 63 0.4 64 0.37 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 8 -0.68 9 -0.68 > 14.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 3 19 20 21 22 24 rings 6 4 25 26 28 31 32 rings 6 5 23 27 29 30 33 rings > 40 > 15 > 0 > 0 > 0 > 0 > 1 > 4 > 04367EDE00000001 > 102.7952 > 152.473 > 10835480 77 18410003351607467717 11007060 377 18187927313888012251 11135609 187 18261398875399500620 117089 54 17700154122927805334 12128747 34 18338231678206290093 12788726 201 18059010558472223019 13782708 43 18340202003455338511 13811026 1 18411976962062378864 15183329 4 18337952290515276069 15361156 5 17970358216010137715 16067689 134 17693384334929114441 19304144 158 18048309235301687820 19958102 18 18262512590115067525 21279426 13 18411696569871107405 21703447 108 18201716254836706808 23559900 14 18409445920655165411 25269216 80 16589161604612621147 3004659 81 18408604760438241894 4073 2 18189054351112076282 4144715 1 18188495782489208649 42767 28 18409454674194290210 4874694 18 18337938082368146585 5265222 85 18114468941620111299 6376802 90 18188487007633717859 6698420 124 18341055130299935833 > 719.31 20.18 5.1 1.68 11.78 0.45 -0.03 -1.82 -9.8 -2.5 1.58 0.36 -0.89 3.86 > 1478.174 > 404.4 > 2 5 10 $$$$