@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440894 48 52 1 SMALL USER_CHARGES @ATOM 1 F1 24.3565 -6.8167 -2.0940 F 1 noname -0.1548 2 C1 23.6004 -7.7917 -2.5149 C.2 1 noname 0.0554 3 C2 23.0243 -7.7627 -3.8000 C.2 1 noname 0.0581 4 C3 23.3793 -8.8957 -1.6718 C.2 1 noname 0.0287 5 O1 23.2113 -6.7296 -4.6679 O.3 1 noname -0.2620 6 C4 22.2493 -8.8517 -4.2299 C.2 1 noname -0.0068 7 C5 22.5952 -10.0007 -2.0848 C.2 1 noname -0.0254 8 C6 22.7032 -5.4335 -4.3419 C.3 1 noname 0.0424 9 C7 22.0342 -9.9527 -3.3839 C.2 1 noname -0.0247 10 C8 22.4042 -11.1057 -1.2017 C.2 1 noname 0.0456 11 N1 22.8252 -11.0036 0.0913 N.2 1 noname -0.2522 12 C9 21.8101 -12.3387 -1.5777 C.2 1 noname 0.0421 13 N2 22.7001 -11.9806 0.9483 N.3 1 noname -0.0313 14 C10 21.6781 -13.3867 -0.6486 C.2 1 noname 0.0385 15 C11 22.1531 -13.1616 0.6454 C.2 1 noname 0.0321 16 C12 23.0641 -12.0526 2.2344 C.2 1 noname 0.0107 17 N3 22.1740 -13.9566 1.7244 N.2 1 noname -0.1570 18 N4 22.7280 -13.2776 2.6845 N.2 1 noname -0.1640 19 C13 23.7071 -10.9755 3.0125 C.3 1 noname 0.0803 20 C14 24.9841 -10.5514 2.3845 C.2 1 noname -0.0479 21 C15 23.9140 -11.3745 4.4896 C.3 1 noname -0.0513 22 C16 25.1081 -9.2493 1.8546 C.2 1 noname -0.0322 23 C17 26.0821 -11.4354 2.2886 C.2 1 noname -0.0440 24 C18 26.2990 -8.8393 1.2236 C.2 1 noname 0.0060 25 C19 27.2781 -11.0334 1.6706 C.2 1 noname -0.0142 26 C20 27.3901 -9.7392 1.1336 C.2 1 noname 0.0281 27 C21 26.4430 -7.5552 0.6646 C.2 1 noname -0.0304 28 N5 28.5371 -9.3472 0.5236 N.2 1 noname -0.2486 29 C22 27.6450 -7.1861 0.0386 C.2 1 noname -0.0327 30 C23 28.6960 -8.1141 -0.0183 C.2 1 noname -0.0060 31 H1 23.8093 -8.8906 -0.7458 H 1 noname 0.0661 32 H2 21.8352 -8.8416 -5.1619 H 1 noname 0.0651 33 H3 22.8872 -4.7644 -5.1829 H 1 noname 0.0535 34 H4 21.6281 -5.4834 -4.1609 H 1 noname 0.0535 35 H5 23.2012 -5.0304 -3.4598 H 1 noname 0.0535 36 H6 21.4571 -10.7167 -3.7338 H 1 noname 0.0630 37 H7 21.4791 -12.4937 -2.5297 H 1 noname 0.0647 38 H8 21.2560 -14.2777 -0.9096 H 1 noname 0.0661 39 H9 23.0070 -10.1374 3.0126 H 1 noname 0.0430 40 H10 24.3710 -10.5474 5.0357 H 1 noname 0.0241 41 H11 22.9500 -11.6024 4.9467 H 1 noname 0.0241 42 H12 24.5580 -12.2524 4.5677 H 1 noname 0.0241 43 H13 24.3180 -8.6053 1.9156 H 1 noname 0.0632 44 H14 26.0080 -12.3814 2.6647 H 1 noname 0.0626 45 H15 28.0611 -11.6843 1.6076 H 1 noname 0.0645 46 H16 25.6740 -6.8841 0.7057 H 1 noname 0.0630 47 H17 27.7510 -6.2570 -0.3692 H 1 noname 0.0638 48 H18 29.5770 -7.8640 -0.4682 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 31 1 8 5 8 1 9 6 9 2 10 6 32 1 11 7 10 1 12 7 9 1 13 8 33 1 14 8 34 1 15 8 35 1 16 9 36 1 17 10 11 2 18 10 12 1 19 11 13 1 20 12 14 2 21 12 37 1 22 13 15 1 23 13 16 1 24 14 15 1 25 14 38 1 26 15 17 2 27 16 18 2 28 16 19 1 29 17 18 1 30 19 20 1 31 19 21 1 32 19 39 1 33 20 22 2 34 20 23 1 35 21 40 1 36 21 41 1 37 21 42 1 38 22 24 1 39 22 43 1 40 23 25 2 41 23 44 1 42 24 26 1 43 24 27 2 44 25 26 1 45 25 45 1 46 26 28 2 47 27 29 1 48 27 46 1 49 28 30 1 50 29 30 2 51 29 47 1 52 30 48 1 @SUBSTRUCTURE 1 noname 1