@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446117 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 7.1585 2.3226 4.1118 S 1 noname -0.0900 2 O1 6.5574 3.3087 3.0179 O.2 1 noname -0.1941 3 O2 8.7136 2.1887 4.4149 O.2 1 noname -0.1941 4 N1 6.4874 2.8427 5.5630 N.3 1 noname 0.1173 5 C1 6.4604 0.7506 3.8759 C.2 1 noname 0.0181 6 C2 6.7254 4.0678 6.0581 C.2 1 noname 0.0957 7 C3 5.1513 0.6297 3.3789 C.2 1 noname 0.0217 8 C4 7.1904 -0.4093 4.1860 C.2 1 noname 0.0217 9 N2 6.2123 4.5359 7.2062 N.2 1 noname -0.1682 10 C5 7.5154 5.0619 5.5041 C.2 1 noname 0.0669 11 C6 4.5812 -0.6403 3.1879 C.2 1 noname -0.0115 12 C7 6.6193 -1.6793 3.9940 C.2 1 noname -0.0115 13 O3 6.6293 5.7600 7.4042 O.3 1 noname -0.3529 14 C8 7.4334 6.1291 6.3811 C.2 1 noname 0.0898 15 C9 5.3042 -1.8123 3.4900 C.2 1 noname 0.0086 16 C10 8.0874 7.4322 6.2452 C.3 1 noname 0.0587 17 N3 4.6521 -2.9873 3.2570 N.3 1 noname -0.1348 18 C11 5.0831 -4.2643 3.4361 C.2 1 noname 0.1312 19 O4 6.2142 -4.5593 3.8841 O.2 1 noname -0.2746 20 C12 4.1720 -5.3663 3.0941 C.3 1 noname 0.0467 21 C13 3.8169 -5.3763 1.6581 C.2 1 noname -0.0512 22 C14 2.4858 -5.1552 1.2481 C.2 1 noname -0.0548 23 C15 4.8039 -5.6202 0.6791 C.2 1 noname -0.0548 24 C16 2.1478 -5.1701 -0.1158 C.2 1 noname -0.0599 25 C17 4.4669 -5.6332 -0.6858 C.2 1 noname -0.0599 26 C18 3.1388 -5.4071 -1.0828 C.2 1 noname -0.0615 27 H1 5.9104 2.2407 6.0571 H 1 noname 0.1523 28 H2 4.6132 1.4677 3.1549 H 1 noname 0.0639 29 H3 8.1404 -0.3312 4.5500 H 1 noname 0.0639 30 H4 8.0434 5.0190 4.6321 H 1 noname 0.0682 31 H5 3.6301 -0.7072 2.8230 H 1 noname 0.0639 32 H6 7.1763 -2.4983 4.2271 H 1 noname 0.0639 33 H7 8.6773 7.4712 5.3282 H 1 noname 0.0301 34 H8 7.3283 8.2133 6.2162 H 1 noname 0.0301 35 H9 8.7423 7.5972 7.1003 H 1 noname 0.0301 36 H10 3.7530 -2.9042 2.9051 H 1 noname 0.1371 37 H11 4.6430 -6.3183 3.3441 H 1 noname 0.0411 38 H12 3.2769 -5.2643 3.7102 H 1 noname 0.0411 39 H13 1.7577 -4.9831 1.9422 H 1 noname 0.0625 40 H14 5.7709 -5.7882 0.9591 H 1 noname 0.0625 41 H15 1.1817 -5.0091 -0.4048 H 1 noname 0.0622 42 H16 5.1879 -5.8071 -1.3868 H 1 noname 0.0622 43 H17 2.8937 -5.4180 -2.0738 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 27 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 28 1 13 8 12 2 14 8 29 1 15 9 13 1 16 10 14 2 17 10 30 1 18 11 15 2 19 11 31 1 20 12 15 1 21 12 32 1 22 13 14 1 23 14 16 1 24 15 17 1 25 16 33 1 26 16 34 1 27 16 35 1 28 17 18 1 29 17 36 1 30 18 19 2 31 18 20 1 32 20 21 1 33 20 37 1 34 20 38 1 35 21 22 2 36 21 23 1 37 22 24 1 38 22 39 1 39 23 25 2 40 23 40 1 41 24 26 2 42 24 41 1 43 25 26 1 44 25 42 1 45 26 43 1 @SUBSTRUCTURE 1 noname 1