@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3842 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 -5.4689 1.6471 -2.7752 O.2 1 noname -0.2556 2 C1 -4.3349 1.1331 -2.9252 C.2 1 noname 0.1004 3 O2 -3.9740 0.6762 -4.1581 O.3 1 noname -0.2081 4 C2 -3.4470 1.0332 -1.8301 C.2 1 noname 0.0406 5 C3 -4.8800 0.7912 -5.2571 C.3 1 noname 0.0457 6 C4 -2.1630 0.4622 -1.9631 C.2 1 noname 0.0441 7 C5 -3.8100 1.5072 -0.5461 C.2 1 noname -0.0008 8 N1 -1.5620 -0.0437 -3.0491 N.2 1 noname -0.2166 9 C6 -1.2810 0.3552 -0.8861 C.2 1 noname -0.0310 10 C7 -2.9210 1.4193 0.5439 C.2 1 noname -0.0330 11 C8 -0.3441 -0.4497 -2.6490 C.2 1 noname -0.0171 12 N2 -0.1460 -0.2267 -1.3300 N.3 1 noname 0.0058 13 C9 -1.6471 0.8463 0.3809 C.2 1 noname -0.0178 14 C10 0.9918 -0.5466 -0.6340 C.2 1 noname -0.0233 15 C11 0.9248 -1.1196 0.6570 C.2 1 noname -0.0529 16 C12 2.2668 -0.3316 -1.2039 C.2 1 noname -0.0529 17 C13 2.0948 -1.4496 1.3621 C.2 1 noname -0.0616 18 C14 3.4388 -0.6616 -0.5019 C.2 1 noname -0.0616 19 C15 3.3527 -1.2195 0.7831 C.2 1 noname -0.0833 20 H1 -4.4120 0.3703 -6.1471 H 1 noname 0.0536 21 H2 -5.7990 0.2432 -5.0461 H 1 noname 0.0536 22 H3 -5.1151 1.8403 -5.4421 H 1 noname 0.0536 23 H4 -4.7281 1.9283 -0.3960 H 1 noname 0.0631 24 H5 -3.2031 1.7763 1.4579 H 1 noname 0.0623 25 H6 0.3358 -0.8867 -3.2730 H 1 noname 0.1019 26 H7 -1.0041 0.7983 1.1710 H 1 noname 0.0643 27 H8 0.0197 -1.3126 1.0850 H 1 noname 0.0642 28 H9 2.3478 0.0784 -2.1349 H 1 noname 0.0642 29 H10 2.0287 -1.8615 2.2941 H 1 noname 0.0623 30 H11 4.3518 -0.4955 -0.9258 H 1 noname 0.0623 31 H12 4.2027 -1.4605 1.2941 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 20 1 8 5 21 1 9 5 22 1 10 6 8 1 11 6 9 1 12 7 10 2 13 7 23 1 14 8 11 2 15 9 12 1 16 9 13 2 17 10 13 1 18 10 24 1 19 11 12 1 20 11 25 1 21 12 14 1 22 13 26 1 23 14 15 2 24 14 16 1 25 15 17 1 26 15 27 1 27 16 18 2 28 16 28 1 29 17 19 2 30 17 29 1 31 18 19 1 32 18 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1