5377475 -OEChem-06222507393D 55 56 0 1 0 0 0 0 0999 V2000 -3.1559 1.4625 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 -0.1907 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 0.7266 -0.0525 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6485 -1.6340 -0.7961 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0199 0.7678 1.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7437 -1.5856 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -0.6485 1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 2.1455 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -0.2903 -2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 0.3942 -2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 -2.6154 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 1.5233 2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 2.5335 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -2.1469 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 1.8797 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 -2.0158 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 -1.3779 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 0.8951 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 0.1546 1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 2.4681 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -2.4460 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 0.2420 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 -2.1328 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -2.5939 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 -1.2798 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -0.5890 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 -1.0989 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 2.8961 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 2.2482 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 0.6209 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -0.4616 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 -1.1071 -2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 0.3777 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 1.4289 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 -0.1863 -3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -2.9300 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -3.5340 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 1.0946 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 2.5872 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 1.4861 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 2.3592 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 3.6210 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8497 1.4675 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 -1.8508 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 -1.8307 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 -1.6256 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 0.5686 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 0.5018 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 0.3881 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 3.5394 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 2.3340 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6142 2.0024 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -1.5851 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 -2.9475 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -3.1513 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 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 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 M END > 5377475 > 0.6 > 1 37 26 32 35 2 15 18 16 21 10 25 6 7 29 9 34 5 17 33 3 28 27 11 36 30 4 12 20 23 31 19 40 39 24 38 14 13 8 22 > 15 1 -0.68 11 0.14 13 0.14 14 -0.29 15 -0.28 16 -0.28 17 0.14 18 -0.29 19 0.14 20 0.14 21 0.14 43 0.4 44 0.15 47 0.15 5 0.28 > 1.8 > 4 1 1 acceptor 1 1 donor 3 2 9 10 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 3 > 2 > 0 > 0 > 1 > 1 > 00520DC300000001 > 69.9116 > 20.297 > 10863032 1 18341339932905609715 11578080 2 17822588143945795853 12011746 2 17836093268769634391 12633257 1 17971486099842874299 128993 33 18262809574144765724 13140716 1 18338510837821335538 14142880 1 17769346371638756011 14223421 5 18336839700553938563 15209289 33 18125452057827590696 15881359 60 17907834237692011377 16752209 62 18201158883502178133 16945 1 18127409170996542093 18219364 16 18116700833769373062 18981168 100 18344150288863383918 23419403 2 17750238006905839149 238 59 17615365532120548278 2748010 2 17977086973704973292 2818148 4 18196118627621839558 35225 105 17907322165894648487 3797600 57 18050573142305706266 469060 322 15873078462091322048 81228 2 17615669753565778568 > 426.3 4.71 3.3 2.05 0.82 0.39 0.2 -0.24 -0.65 1.6 0.24 -0.5 -0.44 -0.87 > 852.094 > 250.7 > 2 5 10 $$$$