@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3318 31 33 1 SMALL USER_CHARGES @ATOM 1 N1 3.1989 1.2960 0.0863 N.2 1 noname -0.2177 2 C1 2.1378 2.0570 0.4604 C.2 1 noname 0.0583 3 C2 3.0839 -0.0100 -0.2435 C.2 1 noname 0.0594 4 N2 2.2968 3.3682 0.7954 N.3 1 noname 0.0077 5 C3 0.8597 1.4600 0.5134 C.2 1 noname 0.0028 6 N3 1.8668 -0.5969 -0.2025 N.2 1 noname -0.2357 7 C4 3.4598 4.0682 0.7904 C.2 1 noname -0.0356 8 C5 0.7597 0.0920 0.1634 C.2 1 noname 0.0249 9 C6 -0.3173 2.1371 0.8904 C.2 1 noname 0.0256 10 C7 4.3748 4.0273 -0.2845 C.2 1 noname -0.0686 11 C8 3.7277 4.9123 1.8855 C.2 1 noname -0.0901 12 C9 -0.4823 -0.5619 0.1935 C.2 1 noname 0.0085 13 N4 -1.5004 1.4742 0.9085 N.2 1 noname -0.2577 14 C10 5.5518 4.7963 -0.2494 C.2 1 noname -0.0384 15 C11 4.9028 5.6824 1.9226 C.2 1 noname -0.0668 16 C12 -1.6194 0.1661 0.5766 C.2 1 noname 0.0377 17 N5 6.4188 4.7464 -1.2734 N.3 1 noname -0.1552 18 C13 5.8158 5.6234 0.8565 C.2 1 noname -0.0922 19 N6 -2.8255 -0.4148 0.6206 N.3 1 noname -0.1172 20 H1 3.9059 -0.5469 -0.5205 H 1 noname 0.1062 21 H2 1.5107 3.8392 1.1125 H 1 noname 0.1357 22 H3 -0.2943 3.1232 1.1515 H 1 noname 0.0848 23 H4 4.1797 3.4383 -1.0954 H 1 noname 0.0655 24 H5 3.0677 4.9644 2.6636 H 1 noname 0.0639 25 H6 -0.5563 -1.5479 -0.0594 H 1 noname 0.0679 26 H7 5.0917 6.2854 2.7237 H 1 noname 0.0623 27 H8 6.2348 4.1774 -2.0374 H 1 noname 0.1242 28 H9 7.2298 5.2774 -1.2494 H 1 noname 0.1242 29 H10 6.6678 6.1845 0.8886 H 1 noname 0.0639 30 H11 -2.9246 -1.3508 0.3866 H 1 noname 0.1257 31 H12 -3.5996 0.1042 0.8876 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 20 1 7 4 7 1 8 4 21 1 9 5 8 1 10 5 9 2 11 6 8 1 12 7 10 2 13 7 11 1 14 8 12 2 15 9 13 1 16 9 22 1 17 10 14 1 18 10 23 1 19 11 15 2 20 11 24 1 21 12 16 1 22 12 25 1 23 13 16 2 24 14 17 1 25 14 18 2 26 15 18 1 27 15 26 1 28 16 19 1 29 17 27 1 30 17 28 1 31 18 29 1 32 19 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1