@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4121 42 45 1 SMALL USER_CHARGES @ATOM 1 S1 8.8005 -4.3038 0.5372 S 1 noname -0.0483 2 O1 10.2605 -3.6868 0.4123 O.2 1 noname -0.1843 3 O2 7.7155 -3.7688 -0.4936 O.2 1 noname -0.1843 4 N1 8.7835 -6.0028 0.5463 N.3 1 noname -0.0021 5 C1 8.2475 -3.7578 2.1673 C.3 1 noname 0.1000 6 C2 7.6784 -6.7878 0.5894 C.2 1 noname -0.0191 7 C3 9.8694 -6.8138 0.5384 C.2 1 noname -0.0560 8 C4 8.9224 -4.5218 3.2324 C.2 1 noname -0.0467 9 C5 6.3073 -6.4657 0.6474 C.2 1 noname 0.0391 10 C6 8.0684 -8.1317 0.5864 C.2 1 noname -0.0212 11 C7 9.4524 -8.1477 0.5574 C.2 1 noname -0.0206 12 C8 11.2464 -6.5187 0.5274 C.2 1 noname 0.0016 13 C9 10.3094 -4.3807 3.4375 C.2 1 noname -0.0519 14 C10 8.1974 -5.4227 4.0385 C.2 1 noname -0.0519 15 O3 5.8723 -5.1907 0.6865 O.3 1 noname -0.2683 16 C11 5.3563 -7.5077 0.6795 C.2 1 noname 0.0437 17 C12 7.1363 -9.1817 0.6215 C.2 1 noname -0.0386 18 C13 10.3644 -9.2157 0.5595 C.2 1 noname 0.0002 19 C14 12.1773 -7.5757 0.5315 C.2 1 noname 0.0356 20 C15 10.9643 -5.1327 4.4275 C.2 1 noname -0.0592 21 C16 8.8503 -6.1757 5.0295 C.2 1 noname -0.0592 22 O4 4.0382 -7.2076 0.7305 O.3 1 noname -0.2730 23 C17 5.7682 -8.8557 0.6645 C.2 1 noname -0.0141 24 C18 11.7403 -8.9177 0.5455 C.2 1 noname 0.0313 25 O5 13.4993 -7.3006 0.5236 O.3 1 noname -0.2744 26 C19 10.2343 -6.0316 5.2225 C.2 1 noname -0.0613 27 O6 12.6493 -9.9186 0.5486 O.3 1 noname -0.2753 28 H1 8.4654 -2.6947 2.2794 H 1 noname 0.0531 29 H2 7.1684 -3.8898 2.2304 H 1 noname 0.0531 30 H3 11.5814 -5.5586 0.5225 H 1 noname 0.0671 31 H4 10.8483 -3.7317 2.8625 H 1 noname 0.0625 32 H5 7.1933 -5.5407 3.8985 H 1 noname 0.0625 33 H6 4.8942 -5.1066 0.6955 H 1 noname 0.2183 34 H7 7.4393 -10.1566 0.6175 H 1 noname 0.0630 35 H8 10.0403 -10.1837 0.5745 H 1 noname 0.0658 36 H9 11.9693 -5.0276 4.5666 H 1 noname 0.0622 37 H10 8.3203 -6.8296 5.6066 H 1 noname 0.0622 38 H11 3.4411 -7.9856 0.7436 H 1 noname 0.2183 39 H12 5.0722 -9.6016 0.6906 H 1 noname 0.0651 40 H13 14.0683 -8.0996 0.5256 H 1 noname 0.2183 41 H14 10.7102 -6.5796 5.9406 H 1 noname 0.0622 42 H15 12.2633 -10.8196 0.5566 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 1 8 5 28 1 9 5 29 1 10 6 9 2 11 6 10 1 12 7 11 2 13 7 12 1 14 8 13 2 15 8 14 1 16 9 15 1 17 9 16 1 18 10 17 2 19 10 11 1 20 11 18 1 21 12 19 2 22 12 30 1 23 13 20 1 24 13 31 1 25 14 21 2 26 14 32 1 27 15 33 1 28 16 22 1 29 16 23 2 30 17 23 1 31 17 34 1 32 18 24 2 33 18 35 1 34 19 25 1 35 19 24 1 36 20 26 2 37 20 36 1 38 21 26 1 39 21 37 1 40 22 38 1 41 23 39 1 42 24 27 1 43 25 40 1 44 26 41 1 45 27 42 1 @SUBSTRUCTURE 1 noname 1