@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4075 41 44 1 SMALL USER_CHARGES @ATOM 1 S1 4.7008 5.1451 -3.4576 S.3 1 noname -0.2119 2 C1 3.3347 4.4021 -2.6925 C.2 1 noname 0.0362 3 C2 5.7138 4.0451 -2.5845 C.2 1 noname 0.0149 4 C3 3.6447 3.3631 -1.8164 C.2 1 noname -0.0041 5 C4 5.0218 3.1681 -1.7604 C.2 1 noname -0.0132 6 C5 2.6946 2.6151 -1.0813 C.2 1 noname 0.0495 7 C6 2.6856 1.1891 -1.0783 C.2 1 noname 0.1081 8 C7 1.7225 3.2822 -0.3183 C.2 1 noname 0.0162 9 O1 3.5405 0.5651 -1.7493 O.2 1 noname -0.2730 10 N1 1.7495 0.4841 -0.3462 N.3 1 noname -0.1004 11 C8 0.7725 2.5582 0.4297 C.2 1 noname 0.0154 12 C9 0.8024 1.1472 0.4048 C.2 1 noname 0.0593 13 C10 1.7605 -0.9538 -0.3542 C.3 1 noname 0.0098 14 C11 -0.2165 3.1793 1.2098 C.2 1 noname 0.0267 15 N2 -0.1196 0.4632 1.1269 N.2 1 noname -0.2009 16 C12 2.4484 -1.4978 0.9069 C.3 1 noname -0.0515 17 N3 -1.1026 2.4253 1.9039 N.2 1 noname -0.2279 18 C13 -1.0697 1.0733 1.8789 C.2 1 noname 0.0903 19 N4 -2.0008 0.3953 2.5920 N.3 1 noname 0.0298 20 C14 -2.1258 -0.9547 2.6631 C.2 1 noname -0.0304 21 C15 -3.4189 -1.5047 2.5671 C.2 1 noname -0.0554 22 C16 -1.0268 -1.8156 2.8731 C.2 1 noname -0.0554 23 C17 -3.6099 -2.8957 2.6491 C.2 1 noname -0.0623 24 C18 -1.2168 -3.2057 2.9542 C.2 1 noname -0.0623 25 C19 -2.5079 -3.7457 2.8382 C.2 1 noname -0.0807 26 H1 2.3776 4.7051 -2.8795 H 1 noname 0.0745 27 H2 6.7298 4.0421 -2.6684 H 1 noname 0.0739 28 H3 5.4778 2.4601 -1.1823 H 1 noname 0.0637 29 H4 1.7025 4.3043 -0.2972 H 1 noname 0.0638 30 H5 0.7414 -1.3428 -0.4021 H 1 noname 0.0437 31 H6 2.2924 -1.3458 -1.2222 H 1 noname 0.0437 32 H7 -0.2776 4.1974 1.2588 H 1 noname 0.0848 33 H8 2.4314 -2.5868 0.8869 H 1 noname 0.0244 34 H9 3.4834 -1.1547 0.9339 H 1 noname 0.0244 35 H10 1.9304 -1.1478 1.7990 H 1 noname 0.0244 36 H11 -2.6698 0.9273 3.0511 H 1 noname 0.1373 37 H12 -4.2260 -0.8946 2.4291 H 1 noname 0.0639 38 H13 -0.0868 -1.4326 2.9722 H 1 noname 0.0639 39 H14 -4.5491 -3.2867 2.5712 H 1 noname 0.0623 40 H15 -0.4158 -3.8216 3.1012 H 1 noname 0.0623 41 H16 -2.6460 -4.7557 2.8972 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 26 1 5 3 5 2 6 3 27 1 7 4 6 1 8 4 5 1 9 5 28 1 10 6 7 1 11 6 8 2 12 7 9 2 13 7 10 1 14 8 11 1 15 8 29 1 16 10 12 1 17 10 13 1 18 11 14 1 19 11 12 2 20 12 15 1 21 13 16 1 22 13 30 1 23 13 31 1 24 14 17 2 25 14 32 1 26 15 18 2 27 16 33 1 28 16 34 1 29 16 35 1 30 17 18 1 31 18 19 1 32 19 20 1 33 19 36 1 34 20 21 2 35 20 22 1 36 21 23 1 37 21 37 1 38 22 24 2 39 22 38 1 40 23 25 2 41 23 39 1 42 24 25 1 43 24 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1