@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446441 44 48 1 SMALL USER_CHARGES @ATOM 1 N1 10.9977 -11.7803 -0.6902 N.2 1 noname -0.2879 2 C1 12.2107 -11.1723 -0.5252 C.2 1 noname 0.0266 3 C2 9.8047 -11.2003 -0.3892 C.2 1 noname 0.0019 4 N2 13.3826 -11.7842 -0.8331 N.3 1 noname 0.0005 5 C3 12.2576 -9.8623 -0.0042 C.2 1 noname -0.0220 6 C4 9.8287 -9.8963 0.1217 C.2 1 noname -0.0593 7 C5 13.5316 -13.0272 -1.3591 C.2 1 noname -0.0340 8 C6 11.0396 -9.2423 0.3078 C.2 1 noname 0.0284 9 C7 8.8237 -9.0273 0.5187 C.2 1 noname -0.0220 10 C8 14.5745 -13.8331 -0.8640 C.2 1 noname -0.0556 11 C9 12.7306 -13.5181 -2.4120 C.2 1 noname -0.0556 12 N3 10.7876 -8.0193 0.7988 N.3 1 noname -0.0277 13 C10 9.4566 -7.8543 0.9378 C.2 1 noname -0.0901 14 C11 14.7975 -15.1160 -1.3920 C.2 1 noname -0.0561 15 C12 12.9515 -14.8010 -2.9400 C.2 1 noname -0.0561 16 C13 8.8356 -6.6903 1.4218 C.2 1 noname 0.0166 17 C14 13.9844 -15.6119 -2.4309 C.2 1 noname -0.0687 18 C15 9.4565 -5.5172 1.8338 C.2 1 noname 0.0318 19 C16 7.4816 -6.4442 1.5978 C.2 1 noname -0.0723 20 C17 14.2254 -16.9629 -2.9799 C.3 1 noname -0.0039 21 N4 8.5175 -4.6402 2.2269 N.2 1 noname -0.2974 22 N5 7.3576 -5.2002 2.0829 N.3 1 noname -0.0323 23 N6 14.0423 -17.9808 -2.0028 N.3 1 noname -0.0184 24 N7 14.9973 -18.7497 -1.5708 N.2 1 noname -0.2976 25 C18 12.8773 -18.3057 -1.4108 C.2 1 noname -0.0728 26 C19 14.4872 -19.6047 -0.6688 C.2 1 noname 0.0148 27 C20 13.1333 -19.3497 -0.5408 C.2 1 noname -0.0074 28 H1 8.9257 -11.6993 -0.5331 H 1 noname 0.0847 29 H2 14.1965 -11.2992 -0.6251 H 1 noname 0.1357 30 H3 13.1446 -9.3773 0.1358 H 1 noname 0.0676 31 H4 7.8196 -9.2113 0.5028 H 1 noname 0.0650 32 H5 15.1744 -13.4890 -0.1140 H 1 noname 0.0639 33 H6 11.9855 -12.9391 -2.8029 H 1 noname 0.0639 34 H7 11.4605 -7.3562 1.0178 H 1 noname 0.1528 35 H8 15.5534 -15.6910 -1.0180 H 1 noname 0.0626 36 H9 12.3595 -15.1410 -3.6969 H 1 noname 0.0626 37 H10 10.4615 -5.3442 1.8379 H 1 noname 0.0863 38 H11 6.7156 -7.0872 1.3979 H 1 noname 0.0813 39 H12 13.5564 -17.1628 -3.8198 H 1 noname 0.0540 40 H13 15.2503 -17.0048 -3.3538 H 1 noname 0.0540 41 H14 6.5125 -4.7752 2.2969 H 1 noname 0.1747 42 H15 11.9723 -17.8627 -1.5718 H 1 noname 0.0809 43 H16 15.0102 -20.3226 -0.1658 H 1 noname 0.0856 44 H17 12.4673 -19.8296 0.0641 H 1 noname 0.0653 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 28 1 7 4 7 1 8 4 29 1 9 5 8 2 10 5 30 1 11 6 9 1 12 6 8 1 13 7 10 2 14 7 11 1 15 8 12 1 16 9 13 2 17 9 31 1 18 10 14 1 19 10 32 1 20 11 15 2 21 11 33 1 22 12 13 1 23 12 34 1 24 13 16 1 25 14 17 2 26 14 35 1 27 15 17 1 28 15 36 1 29 16 18 1 30 16 19 2 31 17 20 1 32 18 21 2 33 18 37 1 34 19 22 1 35 19 38 1 36 20 23 1 37 20 39 1 38 20 40 1 39 21 22 1 40 22 41 1 41 23 24 1 42 23 25 1 43 24 26 2 44 25 27 2 45 25 42 1 46 26 27 1 47 26 43 1 48 27 44 1 @SUBSTRUCTURE 1 noname 1