54635592 -OEChem-04192415063D 72 74 0 1 0 0 0 0 0999 V2000 -8.2351 -2.6792 0.3940 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 -1.6345 -1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 1.0073 0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.1092 -0.9604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -1.6453 1.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0858 -0.5070 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 0.5743 0.6756 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -1.8147 -0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 1.6617 -0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5648 1.2568 -0.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.6101 1.2894 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7174 -2.4021 -0.0273 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2336 -0.7628 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 1.5482 1.3951 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2705 -2.8949 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5692 2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 2.1008 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8416 0.9999 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 2.6872 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8780 0.0437 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 -1.2048 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -1.3727 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 0.1279 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 1.2405 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 -2.4662 -2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5577 0.6495 -2.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 0.2601 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 2.4853 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 1.5127 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 2.6185 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 0.6769 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8285 0.6243 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9106 -0.7426 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9923 1.3673 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1564 -1.3665 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2381 0.7435 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3202 -0.6233 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -0.9391 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 -3.2912 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0450 -1.3404 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -0.5641 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 1.0071 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -3.6191 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 -3.4249 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 -2.0129 3.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 -3.1453 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 -3.2739 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 2.8089 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 2.6237 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 3.3447 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 2.2902 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 3.3041 2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 -0.1372 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4350 -0.9066 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -2.2354 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2838 -0.8946 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 -0.6559 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 -1.8191 -3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 -3.0943 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3815 -3.0887 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 0.8523 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3139 -0.0387 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 1.5885 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 -0.6400 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 3.3657 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 3.5977 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 2.6044 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5876 2.2540 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0585 -1.3861 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9425 2.4331 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1443 1.3219 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2899 -1.1093 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 6 31 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 29 1 0 0 0 0 9 31 1 0 0 0 0 9 67 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 68 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 26 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 2 0 0 0 0 27 64 1 0 0 0 0 28 30 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 30 66 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > 54635592 > 1 > 1 72 114 41 102 104 11 100 9 58 39 108 62 23 17 40 110 43 103 76 89 10 115 45 96 73 25 37 21 106 80 94 67 55 85 30 82 70 42 52 47 91 31 95 99 79 51 57 64 87 54 86 38 71 28 97 109 32 61 88 69 81 84 33 83 18 75 49 74 66 105 107 56 98 63 68 20 26 44 24 16 60 27 8 77 112 14 5 29 59 4 101 46 50 111 113 36 35 92 65 7 19 34 6 2 12 90 53 93 13 78 22 15 3 48 > 42 1 -0.19 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 0.28 18 0.57 2 -0.56 20 0.06 21 0.54 22 0.3 23 0.09 24 0.08 25 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.69 32 0.12 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 4 -0.57 5 -0.57 6 -0.57 64 0.15 65 0.15 66 0.15 67 0.37 68 0.37 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 8 -0.66 9 -0.55 > 8.8 > 10 1 10 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 23 24 27 28 29 30 rings 6 32 33 34 35 36 37 rings > 37 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341AC4800000001 > 127.4274 > 50.796 > 10050765 1 18194681471757094801 10580692 12 18409730639598754973 11719270 70 18411416224439147139 11963148 33 18261946436222136059 12522641 24 17703503372219916065 13383668 362 18191000397453365464 13617811 41 18260272949544455188 13782708 43 17822005398878093865 13811026 1 18411136918004449594 150020 25 18413393129297933767 15721738 202 17917710176003160929 18365409 1 14707501338115047553 20771845 171 17313390007145007582 21057603 40 17131560457318570254 21197605 99 18411695512903126930 21781051 124 18412547626209755850 22149856 69 18059580127275968705 22899556 105 17628942045179020022 27425 322 16734125603676594516 4066623 53 13984660352332548015 4073 2 17968660527338722691 4093350 32 17988638601326724875 437795 163 18187365489037070475 44426699 60 18333730226658614952 59755656 215 18411702075792594076 6081469 158 12901539131981564392 > 704.9 25.75 3.23 1.63 62.19 0.54 0.05 1.65 -3.52 -3 0.39 -4.25 0.67 1.02 > 1472.724 > 399.1 > 2 5 10 $$$$