@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442154 64 68 1 SMALL USER_CHARGES @ATOM 1 F1 19.4465 -11.6010 -0.0882 F 1 noname -0.1671 2 C1 18.5894 -11.9109 -1.0191 C.2 1 noname 0.0157 3 C2 19.0424 -12.3469 -2.2771 C.2 1 noname 0.0032 4 C3 17.2094 -11.8059 -0.7711 C.2 1 noname 0.0032 5 C4 18.1173 -12.6829 -3.2810 C.2 1 noname -0.0064 6 C5 16.2863 -12.1379 -1.7780 C.2 1 noname -0.0064 7 C6 16.7342 -12.5968 -3.0360 C.2 1 noname 0.0013 8 O1 15.8832 -12.9358 -4.0549 O.3 1 noname -0.2027 9 C7 14.7181 -13.6418 -3.9039 C.2 1 noname 0.0114 10 C8 14.4741 -14.5447 -2.8508 C.2 1 noname 0.0310 11 C9 13.7151 -13.4897 -4.8779 C.2 1 noname -0.0054 12 N1 13.2871 -15.1907 -2.7748 N.2 1 noname -0.2431 13 C10 12.5000 -14.1896 -4.7768 C.2 1 noname -0.0122 14 C11 12.2871 -15.0476 -3.6847 C.2 1 noname 0.0196 15 N2 11.1010 -15.7025 -3.5767 N.3 1 noname 0.0290 16 C12 10.7210 -16.4995 -2.5436 C.2 1 noname 0.0466 17 N3 11.5089 -16.6954 -1.4606 N.2 1 noname -0.2360 18 C13 9.4649 -17.1234 -2.5816 C.2 1 noname -0.0034 19 C14 11.1408 -17.4574 -0.4086 C.2 1 noname 0.0881 20 C15 9.0769 -17.9284 -1.4896 C.2 1 noname 0.0459 21 N4 9.9338 -18.0633 -0.4415 N.2 1 noname -0.2384 22 N5 11.9528 -17.6174 0.6554 N.3 1 noname -0.0668 23 C16 7.7648 -18.6283 -1.4815 C.3 1 noname 0.3147 24 C17 13.2387 -17.0133 0.7535 C.3 1 noname 0.0144 25 F2 7.5348 -19.2383 -0.2664 F 1 noname -0.1939 26 F3 6.7728 -17.6753 -1.5865 F 1 noname -0.1939 27 C18 7.6958 -19.6753 -2.5434 C.2 1 noname -0.0254 28 C19 13.1347 -15.4853 0.9405 C.3 1 noname -0.0348 29 C20 13.9817 -17.6263 1.9525 C.3 1 noname -0.0348 30 C21 6.7577 -19.6172 -3.6004 C.2 1 noname -0.0194 31 C22 8.5887 -20.7722 -2.5074 C.2 1 noname -0.0194 32 C23 14.5317 -14.8612 1.0836 C.3 1 noname -0.0255 33 C24 15.3827 -17.0092 2.0905 C.3 1 noname -0.0255 34 C25 6.7107 -20.6202 -4.5844 C.2 1 noname -0.0013 35 C26 8.5467 -21.7762 -3.4884 C.2 1 noname -0.0013 36 C27 15.2816 -15.4862 2.2686 C.3 1 noname 0.0542 37 C28 7.6056 -21.7011 -4.5293 C.2 1 noname 0.0244 38 O2 16.5875 -14.9302 2.3407 O.3 1 noname -0.3930 39 F4 7.5636 -22.6321 -5.4403 F 1 noname -0.1655 40 H1 20.0433 -12.4198 -2.4640 H 1 noname 0.0654 41 H2 16.8743 -11.4868 0.1388 H 1 noname 0.0654 42 H3 18.4512 -12.9978 -4.1920 H 1 noname 0.0651 43 H4 15.2873 -12.0488 -1.5920 H 1 noname 0.0651 44 H5 15.1831 -14.7166 -2.1388 H 1 noname 0.0868 45 H6 13.8690 -12.8587 -5.6648 H 1 noname 0.0652 46 H7 11.7780 -14.0636 -5.4878 H 1 noname 0.0657 47 H8 10.4620 -15.5775 -4.2946 H 1 noname 0.1372 48 H9 8.8429 -16.9974 -3.3805 H 1 noname 0.0677 49 H10 11.6537 -18.1943 1.3744 H 1 noname 0.1315 50 H11 13.8107 -17.2263 -0.1524 H 1 noname 0.0469 51 H12 12.5487 -15.2652 1.8345 H 1 noname 0.0283 52 H13 12.6437 -15.0352 0.0785 H 1 noname 0.0283 53 H14 13.4166 -17.4462 2.8676 H 1 noname 0.0283 54 H15 14.0826 -18.7022 1.8036 H 1 noname 0.0283 55 H16 6.0977 -18.8402 -3.6614 H 1 noname 0.0628 56 H17 9.2757 -20.8412 -1.7554 H 1 noname 0.0628 57 H18 14.4336 -13.7872 1.2446 H 1 noname 0.0293 58 H19 15.0996 -15.0302 0.1686 H 1 noname 0.0293 59 H20 15.8826 -17.4422 2.9566 H 1 noname 0.0293 60 H21 15.9656 -17.2322 1.1956 H 1 noname 0.0293 61 H22 6.0236 -20.5601 -5.3373 H 1 noname 0.0653 62 H23 9.1996 -22.5601 -3.4413 H 1 noname 0.0653 63 H24 14.7485 -15.2621 3.1937 H 1 noname 0.0600 64 H25 17.1305 -15.2651 3.0837 H 1 noname 0.2104 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 40 1 6 4 6 2 7 4 41 1 8 5 7 2 9 5 42 1 10 6 7 1 11 6 43 1 12 7 8 1 13 8 9 1 14 9 10 2 15 9 11 1 16 10 12 1 17 10 44 1 18 11 13 2 19 11 45 1 20 12 14 2 21 13 14 1 22 13 46 1 23 14 15 1 24 15 16 1 25 15 47 1 26 16 17 2 27 16 18 1 28 17 19 1 29 18 20 2 30 18 48 1 31 19 21 2 32 19 22 1 33 20 23 1 34 20 21 1 35 22 24 1 36 22 49 1 37 23 25 1 38 23 26 1 39 23 27 1 40 24 28 1 41 24 29 1 42 24 50 1 43 27 30 2 44 27 31 1 45 28 32 1 46 28 51 1 47 28 52 1 48 29 33 1 49 29 53 1 50 29 54 1 51 30 34 1 52 30 55 1 53 31 35 2 54 31 56 1 55 32 36 1 56 32 57 1 57 32 58 1 58 33 36 1 59 33 59 1 60 33 60 1 61 34 37 2 62 34 61 1 63 35 37 1 64 35 62 1 65 36 38 1 66 36 63 1 67 37 39 1 68 38 64 1 @SUBSTRUCTURE 1 noname 1