@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439335 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6982 -8.7524 1.7462 O.3 1 noname -0.2410 2 C1 0.6087 -8.4804 1.5912 C.2 1 noname 0.0640 3 C2 -1.3332 -7.4943 2.0252 C.3 1 noname 0.1587 4 C3 0.8396 -7.1233 1.7613 C.2 1 noname 0.0493 5 C4 1.6576 -9.3643 1.3013 C.2 1 noname 0.0407 6 O2 -0.3112 -6.4843 2.0283 O.3 1 noname -0.2435 7 C5 2.1306 -6.5862 1.6493 C.2 1 noname 0.0292 8 C6 2.9626 -8.8462 1.1823 C.2 1 noname 0.0481 9 C7 3.2095 -7.4552 1.3563 C.2 1 noname -0.0110 10 N1 3.9835 -9.6892 0.8984 N.2 1 noname -0.2502 11 C8 4.5445 -7.0172 1.2244 C.2 1 noname 0.0391 12 C9 5.2525 -9.2442 0.7714 C.2 1 noname 0.0424 13 N2 5.5104 -7.9271 0.9345 N.2 1 noname -0.2405 14 N3 4.8514 -5.6971 1.3735 N.3 1 noname 0.0045 15 C10 6.0854 -5.1350 1.2835 C.2 1 noname -0.0271 16 C11 7.2273 -5.6890 1.8995 C.2 1 noname -0.0443 17 C12 6.2043 -3.9180 0.5905 C.2 1 noname -0.0568 18 C13 8.4963 -5.0679 1.8116 C.2 1 noname -0.0420 19 C14 7.4503 -3.2799 0.4906 C.2 1 noname -0.0586 20 C15 9.6463 -5.6459 2.4296 C.2 1 noname -0.0408 21 C16 8.5832 -3.8519 1.0916 C.2 1 noname -0.0691 22 C17 10.6632 -4.8339 2.9907 C.2 1 noname -0.0474 23 C18 9.8092 -7.0509 2.5047 C.2 1 noname -0.0474 24 C19 11.7942 -5.4018 3.6007 C.2 1 noname -0.0575 25 C20 10.9392 -7.6218 3.1147 C.2 1 noname -0.0575 26 C21 11.9331 -6.7968 3.6637 C.2 1 noname -0.0604 27 H1 -2.0733 -7.2723 1.2552 H 1 noname 0.0892 28 H2 -1.8203 -7.5323 3.0013 H 1 noname 0.0892 29 H3 1.4746 -10.3602 1.1783 H 1 noname 0.0674 30 H4 2.2735 -5.5842 1.7803 H 1 noname 0.0659 31 H5 6.0084 -9.8941 0.5555 H 1 noname 0.1062 32 H6 4.1114 -5.0890 1.5185 H 1 noname 0.1357 33 H7 7.1213 -6.5530 2.4336 H 1 noname 0.0645 34 H8 5.3853 -3.4939 0.1536 H 1 noname 0.0639 35 H9 7.5333 -2.4009 -0.0213 H 1 noname 0.0623 36 H10 9.4782 -3.3719 0.9917 H 1 noname 0.0629 37 H11 10.5832 -3.8168 2.9707 H 1 noname 0.0629 38 H12 9.1081 -7.6758 2.1037 H 1 noname 0.0629 39 H13 12.5131 -4.7998 4.0018 H 1 noname 0.0622 40 H14 11.0391 -8.6358 3.1568 H 1 noname 0.0622 41 H15 12.7531 -7.2098 4.1078 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 27 1 7 3 28 1 8 4 7 2 9 4 6 1 10 5 8 1 11 5 29 1 12 7 9 1 13 7 30 1 14 8 10 2 15 8 9 1 16 9 11 2 17 10 12 1 18 11 13 1 19 11 14 1 20 12 13 2 21 12 31 1 22 14 15 1 23 14 32 1 24 15 16 2 25 15 17 1 26 16 18 1 27 16 33 1 28 17 19 2 29 17 34 1 30 18 20 1 31 18 21 2 32 19 21 1 33 19 35 1 34 20 22 2 35 20 23 1 36 21 36 1 37 22 24 1 38 22 37 1 39 23 25 2 40 23 38 1 41 24 26 2 42 24 39 1 43 25 26 1 44 25 40 1 45 26 41 1 @SUBSTRUCTURE 1 noname 1