@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440156 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 24.2742 -4.7689 -0.4492 S.3 1 noname -0.1756 2 C1 22.6002 -4.8848 0.0037 C.2 1 noname 0.0879 3 C2 24.1052 -3.0499 -0.3741 C.2 1 noname 0.0515 4 N1 22.0062 -3.6908 0.1798 N.2 1 noname -0.2087 5 C3 21.9412 -6.1267 0.1688 C.2 1 noname 0.0140 6 C4 22.8232 -2.6509 -0.0281 C.2 1 noname 0.0439 7 C5 20.5832 -6.2257 0.5698 C.2 1 noname 0.0197 8 C6 22.6721 -7.3136 -0.0721 C.2 1 noname 0.0126 9 C7 22.3942 -1.2569 0.0998 C.3 1 noname 0.0444 10 O1 19.8672 -5.0827 0.8159 O.3 1 noname -0.2732 11 C8 19.9952 -7.4996 0.7119 C.2 1 noname -0.0107 12 C9 22.0841 -8.5815 0.0769 C.2 1 noname -0.0022 13 S2 22.5261 -0.4249 -1.4949 S.3 1 noname -0.0289 14 C10 18.5002 -5.0747 1.2349 C.3 1 noname 0.0423 15 C11 20.7341 -8.6655 0.4670 C.2 1 noname -0.0069 16 O2 22.8710 -9.6714 -0.1620 O.3 1 noname -0.2744 17 C12 21.9681 1.1810 -1.1629 C.2 1 noname 0.0926 18 C13 22.3960 -11.0113 -0.0049 C.3 1 noname 0.0818 19 N2 21.6701 1.5620 0.0990 N.2 1 noname -0.2335 20 N3 21.8331 2.0600 -2.1798 N.2 1 noname -0.2335 21 C14 23.5499 -11.9782 -0.2878 C.3 1 noname 0.1133 22 C15 21.2401 2.8169 0.3411 C.2 1 noname 0.0966 23 C16 21.4000 3.3149 -1.9328 C.2 1 noname 0.0966 24 F1 23.1308 -13.2741 -0.1248 F 1 noname -0.2483 25 N4 21.1041 3.6969 -0.6738 N.2 1 noname -0.2300 26 N5 20.9510 3.1870 1.5910 N.3 1 noname -0.0762 27 N6 21.2650 4.1799 -2.9417 N.3 1 noname -0.0762 28 H1 24.8671 -2.3989 -0.5671 H 1 noname 0.0759 29 H2 23.6500 -7.2696 -0.3590 H 1 noname 0.0658 30 H3 23.0181 -0.7469 0.8358 H 1 noname 0.0451 31 H4 21.3562 -1.2248 0.4319 H 1 noname 0.0451 32 H5 19.0212 -7.5865 0.9989 H 1 noname 0.0651 33 H6 18.1812 -4.0407 1.3669 H 1 noname 0.0535 34 H7 17.8702 -5.5436 0.4780 H 1 noname 0.0535 35 H8 18.3931 -5.6016 2.1839 H 1 noname 0.0535 36 H9 20.2861 -9.5734 0.5790 H 1 noname 0.0651 37 H10 22.0410 -11.1682 1.0150 H 1 noname 0.0599 38 H11 21.5830 -11.2052 -0.7078 H 1 noname 0.0599 39 H12 23.8988 -11.8401 -1.3117 H 1 noname 0.0648 40 H13 24.3678 -11.7741 0.4031 H 1 noname 0.0648 41 H14 20.6450 4.0900 1.7711 H 1 noname 0.1273 42 H15 21.0500 2.5531 2.3171 H 1 noname 0.1273 43 H16 21.4749 3.9040 -3.8456 H 1 noname 0.1273 44 H17 20.9560 5.0820 -2.7666 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 28 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 11 1 13 8 12 2 14 8 29 1 15 9 13 1 16 9 30 1 17 9 31 1 18 10 14 1 19 11 15 2 20 11 32 1 21 12 16 1 22 12 15 1 23 13 17 1 24 14 33 1 25 14 34 1 26 14 35 1 27 15 36 1 28 16 18 1 29 17 19 2 30 17 20 1 31 18 21 1 32 18 37 1 33 18 38 1 34 19 22 1 35 20 23 2 36 21 24 1 37 21 39 1 38 21 40 1 39 22 25 2 40 22 26 1 41 23 27 1 42 23 25 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 @SUBSTRUCTURE 1 noname 1