1514207 -OEChem-12282220543D 18 18 0 0 0 0 0 0 0999 V2000 0.5683 -1.7773 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 0.4226 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 1.0055 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 0.1987 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2576 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -0.9608 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 -1.1747 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 0.7767 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 0.2516 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 2.0890 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 1.5140 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 0.7307 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 2.1834 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -1.4747 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -1.8714 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 1.7422 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.7846 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3107 -0.6913 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 1514207 > 0.4 > 1 2 > 15 1 -0.62 10 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.14 3 -0.15 4 0.03 5 0.14 6 0.16 7 0.16 8 -0.18 9 -0.3 > 1 > 3 1 1 acceptor 1 9 hydrophobe 6 1 2 3 4 6 7 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00171ADF00000001 > 23.6778 > 15.223 > 12897270 3 18410573959751055533 13380535 76 18410853295728655074 14325111 11 18410575089258914953 14390081 3 18413671318160705409 16945 1 18265901263091920946 21040471 1 18338800121201271872 23235685 24 18410006671553734444 23402655 69 18341037537855538917 23552423 10 18194967344436717123 241688 4 17258220666290266346 2748010 2 18338528537487070022 29004967 10 18260838038021466745 5084963 1 18129378211427305137 > 180.23 4.02 1.54 0.63 1.61 0.47 0 -1.47 -0.34 -0.59 0.01 0.05 -0.02 -0.03 > 369.477 > 104 > 2 5 10 $$$$