@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446989 44 47 1 SMALL USER_CHARGES @ATOM 1 S1 4.6601 -3.9557 0.8781 S.3 1 noname -0.2335 2 C1 6.2051 -4.7227 0.7251 C.2 1 noname -0.0223 3 C2 3.9461 -5.5307 0.7411 C.2 1 noname 0.0232 4 C3 7.4610 -4.1006 0.7402 C.2 1 noname 0.0693 5 C4 6.1560 -6.1066 0.5792 C.2 1 noname 0.0841 6 C5 4.8510 -6.5796 0.5882 C.2 1 noname 0.0338 7 N1 8.5620 -4.8846 0.6052 N.2 1 noname -0.2368 8 N2 7.5290 -2.7556 0.8902 N.3 1 noname 0.0439 9 N3 7.2850 -6.8415 0.4522 N.2 1 noname -0.2460 10 C6 4.4820 -7.9946 0.4552 C.3 1 noname 0.0183 11 C7 8.4969 -6.2335 0.4652 C.2 1 noname 0.0918 12 C8 8.6679 -2.0265 0.9463 C.2 1 noname 0.0349 13 N4 9.6059 -6.9845 0.3293 N.3 1 noname -0.0615 14 N5 9.9369 -2.4685 0.8973 N.2 1 noname -0.2137 15 C9 8.7039 -0.6455 1.0773 C.2 1 noname -0.1109 16 C10 10.9278 -6.4535 0.3183 C.3 1 noname 0.0715 17 C11 10.7298 -1.3885 0.9954 C.2 1 noname -0.0438 18 N6 9.9898 -0.2735 1.1054 N.3 1 noname -0.0740 19 C12 11.8558 -7.5084 -0.1205 C.2 1 noname 0.0640 20 C13 11.3338 -5.9304 1.7114 C.3 1 noname -0.0420 21 C14 10.4908 1.0495 1.2284 C.3 1 noname -0.0673 22 N7 12.6107 -7.3394 -1.2345 N.2 1 noname -0.1930 23 N8 11.9657 -8.6664 0.5764 N.2 1 noname -0.1930 24 C15 13.4697 -8.2943 -1.6664 C.2 1 noname 0.0702 25 C16 12.8097 -9.6544 0.1915 C.2 1 noname 0.0702 26 C17 13.5986 -9.4973 -0.9574 C.2 1 noname 0.0914 27 F1 14.4166 -10.4312 -1.3504 F 1 noname -0.1490 28 H1 2.9360 -5.6766 0.7722 H 1 noname 0.0743 29 H2 6.6899 -2.2755 0.9703 H 1 noname 0.1373 30 H3 4.8509 -8.3795 -0.4956 H 1 noname 0.0280 31 H4 4.9309 -8.5645 1.2703 H 1 noname 0.0280 32 H5 3.3989 -8.1165 0.4923 H 1 noname 0.0280 33 H6 9.4948 -7.9404 0.2093 H 1 noname 0.1320 34 H7 7.8958 -0.0254 1.1433 H 1 noname 0.0825 35 H8 10.9798 -5.6264 -0.3935 H 1 noname 0.0550 36 H9 11.7498 -1.4154 0.9875 H 1 noname 0.1015 37 H10 12.3647 -5.5753 1.6884 H 1 noname 0.0251 38 H11 10.6897 -5.1003 2.0004 H 1 noname 0.0251 39 H12 11.2428 -6.7254 2.4535 H 1 noname 0.0251 40 H13 11.0998 1.2935 0.3565 H 1 noname 0.0436 41 H14 11.1048 1.1265 2.1265 H 1 noname 0.0436 42 H15 9.6738 1.7695 1.2995 H 1 noname 0.0436 43 H16 14.0226 -8.1323 -2.5084 H 1 noname 0.0872 44 H17 12.8676 -10.5133 0.7405 H 1 noname 0.0872 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 28 1 7 4 7 1 8 4 8 1 9 5 9 2 10 5 6 1 11 6 10 1 12 7 11 2 13 8 12 1 14 8 29 1 15 9 11 1 16 10 30 1 17 10 31 1 18 10 32 1 19 11 13 1 20 12 14 1 21 12 15 2 22 13 16 1 23 13 33 1 24 14 17 2 25 15 18 1 26 15 34 1 27 16 19 1 28 16 20 1 29 16 35 1 30 17 18 1 31 17 36 1 32 18 21 1 33 19 22 2 34 19 23 1 35 20 37 1 36 20 38 1 37 20 39 1 38 21 40 1 39 21 41 1 40 21 42 1 41 22 24 1 42 23 25 2 43 24 26 2 44 24 43 1 45 25 26 1 46 25 44 1 47 26 27 1 @SUBSTRUCTURE 1 noname 1