10822 -OEChem-12282220473D 17 17 0 0 0 0 0 0 0999 V2000 2.1921 -0.0001 0.2313 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 0.0002 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 0.0001 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8594 -0.0001 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 1.2027 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 -1.2025 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 1.1487 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -1.1489 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 0.8741 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 -0.8734 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 -0.8859 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 0.0000 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 0.8852 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 2.1588 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -2.1586 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 2.0585 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -2.0588 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 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 2 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > 10822 > 0.4 > 1 2 > 11 1 -0.62 14 0.15 15 0.15 16 0.15 17 0.15 2 0.14 3 -0.14 5 -0.15 6 -0.15 7 0.16 8 0.16 > 1 > 3 1 1 acceptor 1 4 hydrophobe 6 1 3 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00002A4600000001 > 15.6962 > 15.223 > 10857977 72 17822009847836523625 20096714 4 18340762762225696444 21040471 1 18194960970641965908 23552423 10 17972041331872296518 29004967 10 18260548900691179169 5084963 1 18270389607211571469 > 159.66 3.27 1.32 0.74 1.75 0 -0.01 0 -0.62 -0.58 0.02 0.27 0 0 > 322.577 > 92.9 > 2 5 10 $$$$