@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3306 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 6.1691 4.1097 -2.3102 O.2 1 noname -0.1446 2 N1 6.4000 4.7457 -1.3151 N.2 1 noname -0.0150 3 O2 7.4480 5.3418 -1.2961 O.3 1 noname -0.1446 4 C1 5.5220 4.7938 -0.2671 C.2 1 noname 0.0325 5 C2 4.3309 4.0318 -0.2810 C.2 1 noname 0.0276 6 C3 5.7769 5.6108 0.8569 C.2 1 noname 0.0043 7 C4 3.4208 4.0689 0.7969 C.2 1 noname -0.0037 8 C5 4.8708 5.6699 1.9280 C.2 1 noname -0.0351 9 N2 2.2568 3.3679 0.8030 N.3 1 noname 0.0101 10 C6 3.6938 4.9059 1.8940 C.2 1 noname -0.0238 11 C7 2.0987 2.0589 0.4630 C.2 1 noname 0.0583 12 N3 3.1627 1.3040 0.0820 N.2 1 noname -0.2176 13 C8 0.8237 1.4559 0.5161 C.2 1 noname 0.0029 14 C9 3.0517 -0.0009 -0.2558 C.2 1 noname 0.0594 15 C10 0.7296 0.0889 0.1591 C.2 1 noname 0.0249 16 C11 -0.3553 2.1260 0.8981 C.2 1 noname 0.0256 17 N4 1.8376 -0.5929 -0.2138 N.2 1 noname -0.2357 18 C12 -0.5094 -0.5709 0.1891 C.2 1 noname 0.0085 19 N5 -1.5354 1.4570 0.9151 N.2 1 noname -0.2577 20 C13 -1.6494 0.1490 0.5782 C.2 1 noname 0.0377 21 N6 -2.8515 -0.4388 0.6212 N.3 1 noname -0.1172 22 H1 4.1229 3.4449 -1.0900 H 1 noname 0.0663 23 H2 6.6289 6.1729 0.8960 H 1 noname 0.0647 24 H3 5.0658 6.2699 2.7300 H 1 noname 0.0623 25 H4 1.4717 3.8380 1.1230 H 1 noname 0.1357 26 H5 3.0378 4.9570 2.6751 H 1 noname 0.0639 27 H6 3.8756 -0.5319 -0.5388 H 1 noname 0.1062 28 H7 -0.3374 3.1110 1.1622 H 1 noname 0.0848 29 H8 -0.5794 -1.5569 -0.0667 H 1 noname 0.0679 30 H9 -2.9465 -1.3728 0.3823 H 1 noname 0.1257 31 H10 -3.6276 0.0751 0.8933 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 22 1 8 6 8 2 9 6 23 1 10 7 9 1 11 7 10 2 12 8 10 1 13 8 24 1 14 9 11 1 15 9 25 1 16 10 26 1 17 11 12 2 18 11 13 1 19 12 14 1 20 13 15 1 21 13 16 2 22 14 17 2 23 14 27 1 24 15 18 2 25 15 17 1 26 16 19 1 27 16 28 1 28 18 20 1 29 18 29 1 30 19 20 2 31 20 21 1 32 21 30 1 33 21 31 1 @SUBSTRUCTURE 1 noname 1