@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440893 44 48 1 SMALL USER_CHARGES @ATOM 1 F1 10.3048 -3.6593 -1.8284 F 1 noname -0.1507 2 C1 9.4787 -4.5572 -2.2924 C.2 1 noname 0.0778 3 C2 8.8646 -4.3992 -3.5494 C.2 1 noname 0.0788 4 C3 9.2046 -5.7002 -1.5203 C.2 1 noname 0.0349 5 F2 9.0986 -3.3491 -4.2884 F 1 noname -0.1504 6 C4 7.9816 -5.3851 -4.0183 C.2 1 noname 0.0149 7 C5 8.3205 -6.7092 -1.9743 C.2 1 noname -0.0168 8 C6 7.7135 -6.5241 -3.2403 C.2 1 noname -0.0189 9 C7 8.0705 -7.8532 -1.1602 C.2 1 noname 0.0457 10 N1 8.5065 -7.8571 0.1328 N.2 1 noname -0.2517 11 C8 7.3964 -9.0202 -1.6052 C.2 1 noname 0.0426 12 N2 8.3244 -8.8751 0.9298 N.3 1 noname -0.0313 13 C9 7.2024 -10.1122 -0.7391 C.2 1 noname 0.0386 14 C10 7.6993 -9.9981 0.5619 C.2 1 noname 0.0326 15 C11 8.6894 -9.0481 2.2049 C.2 1 noname 0.0107 16 N3 7.6753 -10.8561 1.5909 N.2 1 noname -0.1570 17 N4 8.2773 -10.2741 2.5850 N.2 1 noname -0.1640 18 C12 9.4084 -8.0630 3.0390 C.3 1 noname 0.0803 19 C13 10.7133 -7.7040 2.4290 C.2 1 noname -0.0479 20 C14 9.5813 -8.5520 4.4931 C.3 1 noname -0.0513 21 C15 10.9293 -6.3929 1.9541 C.2 1 noname -0.0322 22 C16 11.7443 -8.6590 2.2901 C.2 1 noname -0.0440 23 C17 12.1433 -6.0438 1.3301 C.2 1 noname 0.0060 24 C18 12.9623 -8.3189 1.6791 C.2 1 noname -0.0142 25 C19 13.1653 -7.0168 1.1941 C.2 1 noname 0.0281 26 C20 12.3763 -4.7518 0.8221 C.2 1 noname -0.0304 27 N5 14.3333 -6.6848 0.5861 N.2 1 noname -0.2486 28 C21 13.5963 -4.4457 0.1982 C.2 1 noname -0.0327 29 C22 14.5763 -5.4447 0.0912 C.2 1 noname -0.0060 30 H1 9.6646 -5.7932 -0.6133 H 1 noname 0.0661 31 H2 7.5295 -5.2771 -4.9273 H 1 noname 0.0654 32 H3 7.0604 -7.2131 -3.6132 H 1 noname 0.0630 33 H4 7.0494 -9.0942 -2.5602 H 1 noname 0.0647 34 H5 6.7223 -10.9572 -1.0501 H 1 noname 0.0661 35 H6 8.7713 -7.1769 3.0840 H 1 noname 0.0430 36 H7 10.1053 -7.7949 5.0781 H 1 noname 0.0241 37 H8 8.6013 -8.7210 4.9421 H 1 noname 0.0241 38 H9 10.1493 -9.4839 4.5251 H 1 noname 0.0241 39 H10 10.1883 -5.6968 2.0471 H 1 noname 0.0632 40 H11 11.6043 -9.6120 2.6281 H 1 noname 0.0626 41 H12 13.6963 -9.0219 1.5821 H 1 noname 0.0645 42 H13 11.6592 -4.0287 0.8992 H 1 noname 0.0630 43 H14 13.7672 -3.5117 -0.1747 H 1 noname 0.0638 44 H15 15.4692 -5.2416 -0.3587 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 30 1 8 6 8 2 9 6 31 1 10 7 9 1 11 7 8 1 12 8 32 1 13 9 10 2 14 9 11 1 15 10 12 1 16 11 13 2 17 11 33 1 18 12 14 1 19 12 15 1 20 13 14 1 21 13 34 1 22 14 16 2 23 15 17 2 24 15 18 1 25 16 17 1 26 18 19 1 27 18 20 1 28 18 35 1 29 19 21 2 30 19 22 1 31 20 36 1 32 20 37 1 33 20 38 1 34 21 23 1 35 21 39 1 36 22 24 2 37 22 40 1 38 23 25 1 39 23 26 2 40 24 25 1 41 24 41 1 42 25 27 2 43 26 28 1 44 26 42 1 45 27 29 1 46 28 29 2 47 28 43 1 48 29 44 1 @SUBSTRUCTURE 1 noname 1