@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3828 27 29 1 SMALL USER_CHARGES @ATOM 1 O1 5.4165 4.9859 -1.3736 O.2 1 noname -0.1453 2 N1 4.2324 5.0749 -1.5616 N.2 1 noname -0.0218 3 O2 3.8514 6.0830 -2.1046 O.3 1 noname -0.1453 4 C1 3.3634 4.0899 -1.1785 C.2 1 noname 0.0073 5 C2 1.9783 4.2090 -1.4075 C.2 1 noname 0.0276 6 C3 3.8243 2.9169 -0.5465 C.2 1 noname 0.0276 7 C4 1.0872 3.1979 -1.0105 C.2 1 noname -0.0254 8 C5 2.9293 1.9100 -0.1514 C.2 1 noname -0.0254 9 C6 1.5302 2.0250 -0.3544 C.2 1 noname 0.0119 10 N2 0.6641 1.0160 0.0515 N.3 1 noname -0.0175 11 C7 -0.6799 1.0250 0.2546 C.2 1 noname -0.0474 12 C8 1.0391 -0.2599 0.3266 C.2 1 noname -0.0322 13 C9 -1.0639 -0.2699 0.6106 C.2 1 noname 0.0113 14 C10 -1.6620 2.0421 0.2316 C.2 1 noname -0.0304 15 N3 0.0100 -1.0579 0.6516 N.2 1 noname -0.2288 16 C11 -2.3960 -0.6118 0.8917 C.2 1 noname -0.0105 17 C12 -3.0051 1.7202 0.5097 C.2 1 noname -0.0469 18 C13 -3.3721 0.3981 0.8307 C.2 1 noname -0.0439 19 H1 1.6102 5.0360 -1.8815 H 1 noname 0.0647 20 H2 4.8214 2.7940 -0.3674 H 1 noname 0.0647 21 H3 0.1101 3.3170 -1.2564 H 1 noname 0.0643 22 H4 3.3172 1.0910 0.3145 H 1 noname 0.0643 23 H5 1.9941 -0.6139 0.2616 H 1 noname 0.1019 24 H6 -1.4220 3.0122 0.0477 H 1 noname 0.0643 25 H7 -2.6471 -1.5678 1.1437 H 1 noname 0.0645 26 H8 -3.7161 2.4512 0.4887 H 1 noname 0.0623 27 H9 -4.3472 0.1762 1.0348 H 1 noname 0.0623 @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 19 1 8 6 8 2 9 6 20 1 10 7 9 2 11 7 21 1 12 8 9 1 13 8 22 1 14 9 10 1 15 10 11 1 16 10 12 1 17 11 13 2 18 11 14 1 19 12 15 2 20 12 23 1 21 13 16 1 22 13 15 1 23 14 17 2 24 14 24 1 25 16 18 2 26 16 25 1 27 17 18 1 28 17 26 1 29 18 27 1 @SUBSTRUCTURE 1 noname 1