@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3838 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9605 -1.5665 0.1739 O.3 1 noname -0.2647 2 C1 -2.4845 -0.3025 0.3860 C.2 1 noname 0.0498 3 C2 -2.1065 -2.6875 -0.0669 C.3 1 noname 0.0424 4 C3 -1.1235 0.0695 0.3850 C.2 1 noname 0.0356 5 C4 -3.4366 0.7075 0.6310 C.2 1 noname -0.0076 6 N1 -0.0296 -0.6814 0.2030 N.2 1 noname -0.2201 7 C5 -0.7206 1.3886 0.6051 C.2 1 noname -0.0399 8 C6 -3.0406 2.0396 0.8701 C.2 1 noname -0.0350 9 C7 1.0183 0.1536 0.3101 C.2 1 noname -0.0443 10 N2 0.6273 1.4266 0.5461 N.3 1 noname -0.0240 11 C8 -1.6776 2.3886 0.8621 C.2 1 noname -0.0371 12 C9 1.4683 2.5016 0.6872 C.2 1 noname -0.0236 13 C10 2.6712 2.3817 1.4213 C.2 1 noname -0.0550 14 C11 1.1742 3.7477 0.0872 C.2 1 noname -0.0550 15 C12 3.5432 3.4738 1.5643 C.2 1 noname -0.0619 16 C13 2.0442 4.8418 0.2273 C.2 1 noname -0.0619 17 C14 3.2292 4.7058 0.9684 C.2 1 noname -0.0853 18 H1 -2.7236 -3.5745 -0.2049 H 1 noname 0.0535 19 H2 -1.5155 -2.5265 -0.9689 H 1 noname 0.0535 20 H3 -1.4435 -2.8485 0.7850 H 1 noname 0.0535 21 H4 -4.4296 0.4715 0.6401 H 1 noname 0.0650 22 H5 -3.7466 2.7536 1.0531 H 1 noname 0.0624 23 H6 1.9893 -0.1463 0.2081 H 1 noname 0.1019 24 H7 -1.3957 3.3507 1.0491 H 1 noname 0.0643 25 H8 2.9122 1.4947 1.8653 H 1 noname 0.0642 26 H9 0.3272 3.8597 -0.4706 H 1 noname 0.0642 27 H10 4.4052 3.3718 2.1014 H 1 noname 0.0623 28 H11 1.8182 5.7338 -0.2125 H 1 noname 0.0623 29 H12 3.8621 5.4999 1.0714 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 18 1 6 3 19 1 7 3 20 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 21 1 12 6 9 2 13 7 10 1 14 7 11 2 15 8 11 1 16 8 22 1 17 9 10 1 18 9 23 1 19 10 12 1 20 11 24 1 21 12 13 2 22 12 14 1 23 13 15 1 24 13 25 1 25 14 16 2 26 14 26 1 27 15 17 2 28 15 27 1 29 16 17 1 30 16 28 1 31 17 29 1 @SUBSTRUCTURE 1 noname 1