@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444261 61 63 1 SMALL USER_CHARGES @ATOM 1 F1 21.9615 -2.2351 5.0113 F 1 noname -0.1631 2 C1 20.9595 -2.5980 4.2604 C.2 1 noname 0.0430 3 C2 20.3964 -3.8759 4.4054 C.2 1 noname 0.0072 4 C3 20.4414 -1.7109 3.3015 C.2 1 noname 0.0072 5 C4 19.3174 -4.2679 3.5935 C.2 1 noname 0.0054 6 C5 19.3624 -2.1029 2.4915 C.2 1 noname 0.0054 7 C6 18.7844 -3.3868 2.6246 C.2 1 noname -0.0132 8 C7 17.6974 -3.7688 1.8067 C.2 1 noname 0.0848 9 O1 17.5203 -3.1867 0.7097 O.2 1 noname -0.2775 10 N1 16.8334 -4.7407 2.2097 N.3 1 noname -0.1296 11 C8 15.7343 -5.1607 1.5278 C.2 1 noname -0.0074 12 C9 14.7033 -4.3067 1.0838 C.2 1 noname 0.0577 13 C10 15.5623 -6.5336 1.2908 C.2 1 noname 0.0289 14 N2 13.6283 -4.8206 0.4388 N.2 1 noname -0.2431 15 N3 14.7782 -2.9787 1.3098 N.3 1 noname -0.0976 16 N4 14.4663 -6.9885 0.6388 N.2 1 noname -0.2664 17 C11 13.4992 -6.1475 0.2059 C.2 1 noname 0.0771 18 C12 13.7862 -2.0487 0.9049 C.3 1 noname 0.0043 19 N5 12.4302 -6.6505 -0.4390 N.3 1 noname -0.0710 20 C13 14.2051 -0.6186 1.2929 C.3 1 noname -0.0283 21 C14 11.3722 -5.8355 -0.9199 C.3 1 noname 0.0029 22 C15 15.5111 -0.2186 0.5800 C.3 1 noname -0.0477 23 C16 14.3731 -0.4906 2.8199 C.3 1 noname -0.0477 24 C17 10.2992 -6.6994 -1.5988 C.3 1 noname -0.0404 25 C18 15.9170 1.2123 0.9630 C.3 1 noname -0.0377 26 C19 14.7820 0.9403 3.1980 C.3 1 noname -0.0377 27 C20 10.8451 -7.3813 -2.8627 C.3 1 noname -0.0549 28 C21 16.0879 1.3274 2.4860 C.3 1 noname 0.0040 29 C22 9.7461 -8.2043 -3.5456 C.3 1 noname -0.0653 30 N6 16.4419 2.7044 2.8321 N.3 1 noname -0.3277 31 H1 20.7694 -4.5249 5.0995 H 1 noname 0.0653 32 H2 20.8454 -0.7799 3.1905 H 1 noname 0.0653 33 H3 18.9273 -5.2038 3.7136 H 1 noname 0.0631 34 H4 18.9984 -1.4428 1.8016 H 1 noname 0.0631 35 H5 17.0353 -5.1967 3.0407 H 1 noname 0.1376 36 H6 16.2692 -7.1985 1.6068 H 1 noname 0.0858 37 H7 15.5652 -2.6356 1.7599 H 1 noname 0.1296 38 H8 13.6541 -2.0996 -0.1769 H 1 noname 0.0435 39 H9 12.8381 -2.2876 1.3899 H 1 noname 0.0435 40 H10 12.3851 -7.6084 -0.5799 H 1 noname 0.1312 41 H11 13.4151 0.0623 0.9740 H 1 noname 0.0316 42 H12 11.7571 -5.1094 -1.6388 H 1 noname 0.0433 43 H13 10.9152 -5.3014 -0.0849 H 1 noname 0.0433 44 H14 16.3130 -0.9015 0.8630 H 1 noname 0.0270 45 H15 15.3660 -0.2726 -0.4989 H 1 noname 0.0270 46 H16 15.1400 -1.1835 3.1680 H 1 noname 0.0270 47 H17 13.4290 -0.7325 3.3090 H 1 noname 0.0270 48 H18 9.4591 -6.0604 -1.8738 H 1 noname 0.0279 49 H19 9.9491 -7.4573 -0.8968 H 1 noname 0.0279 50 H20 16.8589 1.4593 0.4721 H 1 noname 0.0282 51 H21 15.1470 1.9083 0.6261 H 1 noname 0.0282 52 H22 14.9269 0.9974 4.2770 H 1 noname 0.0282 53 H23 13.9889 1.6314 2.9090 H 1 noname 0.0282 54 H24 11.6700 -8.0433 -2.5957 H 1 noname 0.0264 55 H25 11.2060 -6.6223 -3.5577 H 1 noname 0.0264 56 H26 16.8889 0.6624 2.8111 H 1 noname 0.0462 57 H27 8.9260 -7.5492 -3.8426 H 1 noname 0.0230 58 H28 9.3720 -8.9632 -2.8576 H 1 noname 0.0230 59 H29 10.1540 -8.6912 -4.4306 H 1 noname 0.0230 60 H30 16.5998 2.7234 3.8421 H 1 noname 0.1186 61 H31 17.3418 2.8984 2.3881 H 1 noname 0.1186 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 32 1 8 5 7 2 9 5 33 1 10 6 7 1 11 6 34 1 12 7 8 1 13 8 9 2 14 8 10 1 15 10 11 1 16 10 35 1 17 11 12 2 18 11 13 1 19 12 14 1 20 12 15 1 21 13 16 2 22 13 36 1 23 14 17 2 24 15 18 1 25 15 37 1 26 16 17 1 27 17 19 1 28 18 20 1 29 18 38 1 30 18 39 1 31 19 21 1 32 19 40 1 33 20 22 1 34 20 23 1 35 20 41 1 36 21 24 1 37 21 42 1 38 21 43 1 39 22 25 1 40 22 44 1 41 22 45 1 42 23 26 1 43 23 46 1 44 23 47 1 45 24 27 1 46 24 48 1 47 24 49 1 48 25 28 1 49 25 50 1 50 25 51 1 51 26 28 1 52 26 52 1 53 26 53 1 54 27 29 1 55 27 54 1 56 27 55 1 57 28 30 1 58 28 56 1 59 29 57 1 60 29 58 1 61 29 59 1 62 30 60 1 63 30 61 1 @SUBSTRUCTURE 1 noname 1