@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3799 28 30 1 SMALL USER_CHARGES @ATOM 1 O1 2.7726 0.8658 1.9923 O.2 1 noname -0.2582 2 C1 3.4356 1.5759 1.2063 C.2 1 noname 0.0870 3 O2 4.7396 1.7229 1.5343 O.3 1 noname -0.2181 4 C2 2.8585 2.2730 0.1093 C.2 1 noname -0.0029 5 C3 1.5025 2.1180 -0.3245 C.2 1 noname 0.0277 6 C4 3.6715 3.2521 -0.5106 C.2 1 noname -0.0073 7 N1 0.6664 1.0810 0.0514 N.3 1 noname -0.0171 8 C5 1.0054 3.0311 -1.2885 C.2 1 noname -0.0379 9 C6 3.1585 4.1201 -1.4826 C.2 1 noname -0.0677 10 C7 -0.6726 1.0871 0.2565 C.2 1 noname -0.0472 11 C8 1.0314 -0.2169 0.1915 C.2 1 noname -0.0320 12 C9 1.8154 4.0222 -1.8585 C.2 1 noname -0.0358 13 C10 -1.0716 -0.2218 0.5215 C.2 1 noname 0.0113 14 C11 -1.6226 2.1291 0.2935 C.2 1 noname -0.0304 15 N2 -0.0056 -1.0248 0.4745 N.2 1 noname -0.2287 16 C12 -2.4097 -0.5498 0.7916 C.2 1 noname -0.0105 17 C13 -2.9707 1.8182 0.5616 C.2 1 noname -0.0469 18 C14 -3.3628 0.4862 0.8056 C.2 1 noname -0.0439 19 H1 4.9996 1.2220 2.3354 H 1 noname 0.2216 20 H2 4.6476 3.3721 -0.2305 H 1 noname 0.0631 21 H3 0.0523 2.9411 -1.6385 H 1 noname 0.0642 22 H4 3.7575 4.8302 -1.9045 H 1 noname 0.0622 23 H5 1.9824 -0.5658 0.0615 H 1 noname 0.1019 24 H6 1.4343 4.6523 -2.5645 H 1 noname 0.0623 25 H7 -1.3467 3.0982 0.1416 H 1 noname 0.0643 26 H8 -2.6828 -1.5148 0.9776 H 1 noname 0.0645 27 H9 -3.6678 2.5642 0.5866 H 1 noname 0.0623 28 H10 -4.3419 0.2722 0.9997 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 19 1 5 4 5 2 6 4 6 1 7 5 7 1 8 5 8 1 9 6 9 2 10 6 20 1 11 7 10 1 12 7 11 1 13 8 12 2 14 8 21 1 15 9 12 1 16 9 22 1 17 10 13 2 18 10 14 1 19 11 15 2 20 11 23 1 21 12 24 1 22 13 16 1 23 13 15 1 24 14 17 2 25 14 25 1 26 16 18 2 27 16 26 1 28 17 18 1 29 17 27 1 30 18 28 1 @SUBSTRUCTURE 1 noname 1