@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439162 45 49 1 SMALL USER_CHARGES @ATOM 1 F1 18.4085 -5.3589 11.2599 F 1 noname -0.1630 2 C1 18.3414 -4.3859 10.3969 C.2 1 noname 0.0402 3 C2 17.3214 -3.4229 10.4999 C.2 1 noname 0.0366 4 C3 19.2874 -4.2988 9.3600 C.2 1 noname -0.0075 5 C4 17.2494 -2.3739 9.5670 C.2 1 noname 0.0402 6 C5 19.2203 -3.2518 8.4180 C.2 1 noname -0.0149 7 F2 16.3054 -1.4818 9.6610 F 1 noname -0.1630 8 C6 18.1963 -2.2898 8.5311 C.2 1 noname -0.0075 9 C7 20.2052 -3.1558 7.3221 C.3 1 noname 0.0048 10 N1 19.5922 -3.2717 6.0432 N.3 1 noname -0.0171 11 N2 19.5492 -2.3137 5.1712 N.2 1 noname -0.2925 12 C8 18.9932 -4.3696 5.5512 C.2 1 noname -0.0607 13 C9 18.9052 -2.7586 4.0803 C.2 1 noname 0.0299 14 C10 18.5221 -4.0816 4.2763 C.2 1 noname 0.0139 15 C11 17.8331 -4.9595 3.4074 C.2 1 noname -0.0124 16 C12 17.1600 -4.6985 2.2084 C.2 1 noname -0.0009 17 C13 17.6901 -6.3374 3.6054 C.2 1 noname -0.0951 18 C14 16.6600 -5.9094 1.7385 C.2 1 noname 0.0690 19 C15 16.9060 -3.5285 1.4705 C.2 1 noname -0.0098 20 N3 16.9930 -6.8804 2.5945 N.3 1 noname -0.0338 21 N4 15.9540 -5.9873 0.5896 N.2 1 noname -0.2492 22 C16 16.1640 -3.5964 0.2636 C.2 1 noname -0.0334 23 C17 15.7029 -4.8733 -0.1473 C.2 1 noname 0.0134 24 C18 15.8889 -2.4304 -0.5002 C.2 1 noname 0.0125 25 C19 15.1949 -2.3264 -1.7041 C.2 1 noname 0.0293 26 C20 16.2459 -1.1134 -0.2242 C.2 1 noname -0.0685 27 N5 15.1559 -1.0424 -2.0941 N.2 1 noname -0.2950 28 N6 15.7809 -0.3314 -1.2111 N.3 1 noname -0.0247 29 C21 15.9448 1.0736 -1.2841 C.3 1 noname -0.0380 30 H1 16.6344 -3.4858 11.2520 H 1 noname 0.0684 31 H2 20.0243 -5.0008 9.2870 H 1 noname 0.0656 32 H3 18.1413 -1.5278 7.8532 H 1 noname 0.0656 33 H4 20.7072 -2.1878 7.3931 H 1 noname 0.0540 34 H5 20.9672 -3.9327 7.4151 H 1 noname 0.0540 35 H6 18.8961 -5.2606 6.0413 H 1 noname 0.0816 36 H7 18.7491 -2.2046 3.2404 H 1 noname 0.0863 37 H8 18.0650 -6.8633 4.3954 H 1 noname 0.0796 38 H9 17.2479 -2.6334 1.8105 H 1 noname 0.0637 39 H10 16.7630 -7.8173 2.5016 H 1 noname 0.1537 40 H11 15.1649 -4.9793 -1.0082 H 1 noname 0.0846 41 H12 14.7759 -3.1003 -2.2201 H 1 noname 0.0863 42 H13 16.7718 -0.7874 0.5867 H 1 noname 0.0815 43 H14 15.4778 1.4556 -2.1930 H 1 noname 0.0453 44 H15 15.4778 1.5456 -0.4191 H 1 noname 0.0453 45 H16 17.0068 1.3216 -1.3010 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 1 9 5 8 2 10 6 9 1 11 6 8 1 12 8 32 1 13 9 10 1 14 9 33 1 15 9 34 1 16 10 11 1 17 10 12 1 18 11 13 2 19 12 14 2 20 12 35 1 21 13 14 1 22 13 36 1 23 14 15 1 24 15 16 1 25 15 17 2 26 16 18 2 27 16 19 1 28 17 20 1 29 17 37 1 30 18 21 1 31 18 20 1 32 19 22 2 33 19 38 1 34 20 39 1 35 21 23 2 36 22 24 1 37 22 23 1 38 23 40 1 39 24 25 1 40 24 26 2 41 25 27 2 42 25 41 1 43 26 28 1 44 26 42 1 45 27 28 1 46 28 29 1 47 29 43 1 48 29 44 1 49 29 45 1 @SUBSTRUCTURE 1 noname 1