@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4109 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 8.4694 -4.4467 0.5224 O.2 1 noname -0.2709 2 C1 9.5134 -5.0287 0.1574 C.2 1 noname 0.0847 3 N1 9.6304 -6.4107 0.1914 N.3 1 noname -0.1849 4 C2 10.5104 -4.1386 -0.2815 C.2 1 noname -0.0028 5 C3 8.6073 -7.3098 0.3585 C.2 1 noname 0.0189 6 C4 10.7854 -7.1387 0.0845 C.2 1 noname -0.0198 7 C5 10.8664 -4.0965 -1.6455 C.2 1 noname 0.0037 8 C6 11.1454 -3.2705 0.6296 C.2 1 noname -0.0050 9 C7 7.1991 -7.1677 0.4805 C.2 1 noname 0.0476 10 C8 9.1323 -8.6098 0.3615 C.2 1 noname -0.0131 11 C9 10.4963 -8.5028 0.1825 C.2 1 noname -0.0130 12 C10 12.1415 -6.7587 -0.0564 C.2 1 noname 0.0094 13 C11 11.8674 -3.2124 -2.0965 C.2 1 noname -0.0255 14 C12 12.1415 -2.3823 0.1895 C.2 1 noname -0.0305 15 O2 6.5590 -5.9815 0.4225 O.3 1 noname -0.2681 16 C13 6.3870 -8.3107 0.6416 C.2 1 noname 0.0443 17 C14 8.3402 -9.7599 0.5176 C.2 1 noname -0.0379 18 C15 11.4813 -9.5028 0.1106 C.2 1 noname 0.0010 19 C16 13.1485 -7.7407 -0.1343 C.2 1 noname 0.0360 20 C17 12.5134 -2.3483 -1.1694 C.2 1 noname -0.0213 21 C18 12.2384 -3.1774 -3.4566 C.2 1 noname -0.0458 22 O3 5.0459 -8.1687 0.7636 O.3 1 noname -0.2730 23 C19 6.9540 -9.5978 0.6646 C.2 1 noname -0.0136 24 C20 12.8204 -9.1087 -0.0563 C.2 1 noname 0.0318 25 O4 14.4385 -7.3646 -0.2793 O.3 1 noname -0.2744 26 C21 13.5174 -1.4672 -1.6214 C.2 1 noname -0.0435 27 C22 13.2414 -2.2963 -3.8936 C.2 1 noname -0.0568 28 O5 13.7974 -10.0408 -0.1342 O.3 1 noname -0.2752 29 C23 13.8794 -1.4432 -2.9785 C.2 1 noname -0.0566 30 H1 10.4003 -4.7185 -2.3105 H 1 noname 0.0637 31 H2 10.8893 -3.2824 1.6187 H 1 noname 0.0631 32 H3 12.4224 -5.7836 -0.0923 H 1 noname 0.0671 33 H4 12.5934 -1.7652 0.8656 H 1 noname 0.0629 34 H5 5.5849 -6.0505 0.5176 H 1 noname 0.2183 35 H6 8.7571 -10.6919 0.5206 H 1 noname 0.0630 36 H7 11.2343 -10.4908 0.1806 H 1 noname 0.0658 37 H8 11.7833 -3.7914 -4.1346 H 1 noname 0.0629 38 H9 4.5548 -9.0107 0.8687 H 1 noname 0.2183 39 H10 6.3569 -10.4178 0.7797 H 1 noname 0.0651 40 H11 15.0645 -8.1186 -0.3212 H 1 noname 0.2183 41 H12 13.9905 -0.8412 -0.9673 H 1 noname 0.0629 42 H13 13.5074 -2.2762 -4.8786 H 1 noname 0.0622 43 H14 13.4834 -10.9668 -0.0712 H 1 noname 0.2183 44 H15 14.6084 -0.8051 -3.2994 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 2 11 6 12 1 12 7 13 1 13 7 30 1 14 8 14 2 15 8 31 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 32 1 23 13 20 1 24 13 21 2 25 14 20 1 26 14 33 1 27 15 34 1 28 16 22 1 29 16 23 2 30 17 23 1 31 17 35 1 32 18 24 2 33 18 36 1 34 19 25 1 35 19 24 1 36 20 26 2 37 21 27 1 38 21 37 1 39 22 38 1 40 23 39 1 41 24 28 1 42 25 40 1 43 26 29 1 44 26 41 1 45 27 29 2 46 27 42 1 47 28 43 1 48 29 44 1 @SUBSTRUCTURE 1 noname 1