68070506 -OEChem-04232405123D 57 58 0 0 0 0 0 0 0999 V2000 -2.4307 2.1832 0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 2.7916 -0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 0.6716 -1.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -4.4433 0.7191 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -3.7060 -0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 1.3052 0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 0.5727 0.4495 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5181 -0.0522 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3770 -1.0598 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 1.3754 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5347 -0.8248 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1539 1.5693 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 1.0039 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -0.0234 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 3.8265 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 0.0017 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 -0.9586 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 4.0359 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 3.3983 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 5.0951 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 -0.5885 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 -2.2545 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -1.5144 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -3.1804 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -2.8104 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 1.5742 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -4.7405 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -3.2476 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2418 -0.2272 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0493 -0.1929 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 -2.0788 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7359 -0.9721 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3680 1.5870 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8205 2.0852 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6902 -1.5179 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1279 -1.0251 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 1.4558 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 2.5849 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 -0.7554 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 0.7775 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 4.0759 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 3.2639 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 4.9809 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 2.6562 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9829 2.9786 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 4.2594 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 5.3769 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 4.9331 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5012 5.9380 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 -2.5179 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -1.1651 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -5.7833 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -4.6718 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -4.1317 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 -2.9703 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 -2.4429 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 -4.0879 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 26 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 68070506 > 1 > 4 43 55 74 56 70 53 83 16 49 51 2 17 1 46 60 48 6 30 18 37 38 27 25 36 63 72 80 39 29 10 8 52 81 68 59 3 32 62 67 73 33 58 57 69 14 5 42 66 34 20 40 24 22 23 13 15 77 79 50 35 26 47 41 11 9 21 31 54 61 71 45 64 44 76 28 86 19 85 75 84 65 12 82 78 7 > 26 1 -0.57 11 0.3 12 0.3 13 0.62 14 -0.14 15 0.28 16 -0.18 17 0.03 2 -0.43 21 0.08 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.87 27 0.28 28 0.28 3 -0.23 39 0.15 4 -0.36 40 0.15 5 -0.36 50 0.15 51 0.15 6 -0.57 7 -0.66 > 10.2 > 6 1 1 acceptor 1 4 acceptor 1 5 acceptor 4 15 18 19 20 hydrophobe 6 17 21 22 23 24 25 rings 6 7 8 9 10 11 12 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 040EAC6A00000004 > 100.0835 > 30.451 > 10074138 170 17618196838965553320 10090160 65 18340200916506579805 10930396 42 18192408824836820106 12107183 9 18191572263728147024 12166972 35 18129661881232550619 12769317 202 18270959158614915417 12788726 201 17324936850315772498 13590594 115 18123477080986932392 138480 1 18267028258474211736 13955234 65 18336831901262360659 14068700 675 18056756537838575210 14849402 71 18410581686444693716 15439362 3 18411139173363745076 18681886 176 18271238301324241883 20642791 105 17689151631372733480 2132832 1 18058166112162511881 23559900 14 18337668620994822091 23845131 108 18193268813577730249 24771293 8 18200312109752566618 249057 3 18053665777174606917 283562 15 17759253899370137350 3004659 81 18268421348982223863 4058900 60 18337680835439252313 4409770 3 17328860405634936574 57124632 79 18411135882970267120 6004065 56 18410573942550587554 67856867 119 18341609304907177041 7471813 234 18128533769496905249 9981440 41 18122342647027325034 > 536.03 11.76 7.21 1.08 20.59 0.66 0.02 -5.74 -3.15 -12.29 1.22 0.1 -0.07 0.82 > 1110.363 > 303.2 > 2 5 10 $$$$