@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4119 39 42 1 SMALL USER_CHARGES @ATOM 1 S1 8.7733 -6.2354 -2.4368 S 1 noname -0.1080 2 O1 7.4843 -6.7754 -3.1967 O.2 1 noname -0.1912 3 O2 10.0922 -5.9304 -3.2707 O.2 1 noname -0.1912 4 N1 9.0652 -7.2723 -1.1258 N.3 1 noname -0.0005 5 C1 8.4183 -4.6425 -1.8388 C.2 1 noname 0.0213 6 C2 8.1742 -7.5763 -0.1508 C.2 1 noname -0.0183 7 C3 10.2091 -7.9492 -0.8678 C.2 1 noname -0.0552 8 C4 7.4093 -3.8064 -2.5757 C.2 1 noname 0.0143 9 C5 9.1252 -4.1714 -0.6428 C.2 1 noname 0.0143 10 C6 6.8442 -7.1552 0.0511 C.2 1 noname 0.0393 11 C7 8.7651 -8.4582 0.7581 C.2 1 noname -0.0209 12 C8 10.0531 -8.6942 0.3051 C.2 1 noname -0.0203 13 C9 11.4300 -8.0052 -1.5677 C.2 1 noname 0.0019 14 C10 7.1523 -2.4794 -2.0337 C.2 1 noname -0.0354 15 C11 8.8012 -2.8244 -0.1698 C.2 1 noname -0.0354 16 O3 6.2322 -6.3062 -0.7987 O.3 1 noname -0.2682 17 C12 6.1362 -7.6362 1.1721 C.2 1 noname 0.0438 18 C13 8.0761 -8.9471 1.8801 C.2 1 noname -0.0386 19 C14 11.0830 -9.4961 0.8232 C.2 1 noname 0.0003 20 C15 12.4760 -8.8051 -1.0657 C.2 1 noname 0.0356 21 C16 7.8042 -1.9334 -0.8507 C.2 1 noname -0.0292 22 O4 4.8592 -7.2381 1.3762 O.3 1 noname -0.2730 23 C17 6.7481 -8.5261 2.0801 C.2 1 noname -0.0140 24 C18 12.3039 -9.5440 0.1242 C.2 1 noname 0.0313 25 O5 13.6539 -8.8690 -1.7276 O.3 1 noname -0.2744 26 O6 13.3138 -10.3069 0.5963 O.3 1 noname -0.2753 27 H1 6.9302 -4.1514 -3.4067 H 1 noname 0.0639 28 H2 8.6462 -3.7674 -0.9807 H 1 noname 0.0639 29 H3 11.5680 -7.4832 -2.4297 H 1 noname 0.0671 30 H4 6.4703 -1.8924 -2.5146 H 1 noname 0.0623 31 H5 9.2782 -2.4704 0.6631 H 1 noname 0.0623 32 H6 5.3022 -6.1062 -0.5566 H 1 noname 0.2183 33 H7 8.5221 -9.5920 2.5342 H 1 noname 0.0630 34 H8 10.9529 -10.0320 1.6822 H 1 noname 0.0658 35 H9 7.5951 -0.9974 -0.5046 H 1 noname 0.0622 36 H10 4.4362 -7.6191 2.1742 H 1 noname 0.2183 37 H11 6.2271 -8.8681 2.8882 H 1 noname 0.0651 38 H12 13.6899 -8.3300 -2.5455 H 1 noname 0.2183 39 H13 14.1217 -10.2749 0.0414 H 1 noname 0.2183 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 1 14 8 27 1 15 9 15 2 16 9 28 1 17 10 16 1 18 10 17 1 19 11 18 2 20 11 12 1 21 12 19 1 22 13 20 2 23 13 29 1 24 14 21 2 25 14 30 1 26 15 21 1 27 15 31 1 28 16 32 1 29 17 22 1 30 17 23 2 31 18 23 1 32 18 33 1 33 19 24 2 34 19 34 1 35 20 25 1 36 20 24 1 37 21 35 1 38 22 36 1 39 23 37 1 40 24 26 1 41 25 38 1 42 26 39 1 @SUBSTRUCTURE 1 noname 1