@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442336 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 5.7826 -4.9049 -2.5379 O.2 1 noname -0.2572 2 C1 6.7446 -4.3969 -1.9189 C.2 1 noname 0.0938 3 O2 7.8246 -4.0118 -2.6639 O.3 1 noname -0.2070 4 C2 6.7485 -4.2138 -0.5018 C.2 1 noname 0.0252 5 C3 7.8485 -4.2308 -4.0759 C.3 1 noname 0.0539 6 C4 5.6844 -4.5728 0.3802 C.2 1 noname 0.0455 7 C5 7.9175 -3.6328 0.0512 C.2 1 noname 0.0369 8 C6 9.1696 -3.6987 -4.6389 C.3 1 noname -0.0409 9 C7 5.8714 -4.3267 1.7733 C.2 1 noname 0.0320 10 C8 4.4494 -5.1598 -0.0226 C.2 1 noname -0.0139 11 C9 8.0545 -3.4017 1.4363 C.2 1 noname 0.0314 12 N1 7.0164 -3.7687 2.2254 N.2 1 noname -0.2082 13 C10 4.8583 -4.6647 2.6864 C.2 1 noname -0.0006 14 C11 3.4403 -5.4928 0.9024 C.2 1 noname -0.0352 15 C12 9.2115 -2.8206 2.0404 C.2 1 noname -0.0301 16 C13 3.6662 -5.2357 2.2594 C.2 1 noname -0.0781 17 C14 4.7743 -4.5407 4.0675 C.2 1 noname -0.0268 18 C15 10.2275 -2.1766 1.2904 C.2 1 noname -0.0343 19 C16 9.3725 -2.8696 3.4475 C.2 1 noname -0.0343 20 N2 2.8811 -5.4537 3.3255 N.3 1 noname -0.0753 21 C17 3.5272 -5.0426 4.4316 C.2 1 noname -0.1090 22 C18 11.3535 -1.6165 1.9155 C.2 1 noname -0.0533 23 C19 10.4975 -2.3115 4.0766 C.2 1 noname -0.0533 24 C20 11.4915 -1.6844 3.3096 C.2 1 noname -0.0520 25 H1 7.7725 -5.2988 -4.2899 H 1 noname 0.0570 26 H2 7.0185 -3.7057 -4.5519 H 1 noname 0.0570 27 H3 8.6895 -3.3837 -0.5677 H 1 noname 0.0654 28 H4 9.2015 -3.8667 -5.7149 H 1 noname 0.0254 29 H5 9.2475 -2.6296 -4.4368 H 1 noname 0.0254 30 H6 10.0036 -4.2177 -4.1668 H 1 noname 0.0254 31 H7 4.2523 -5.3598 -0.9986 H 1 noname 0.0630 32 H8 2.5642 -5.9127 0.5904 H 1 noname 0.0642 33 H9 5.4842 -4.1576 4.6916 H 1 noname 0.0643 34 H10 10.1574 -2.0975 0.2764 H 1 noname 0.0629 35 H11 8.6674 -3.3216 4.0326 H 1 noname 0.0629 36 H12 1.9930 -5.8436 3.3025 H 1 noname 0.1522 37 H13 3.1621 -5.0906 5.3837 H 1 noname 0.0789 38 H14 12.0725 -1.1564 1.3555 H 1 noname 0.0622 39 H15 10.5935 -2.3615 5.0917 H 1 noname 0.0622 40 H16 12.3095 -1.2784 3.7647 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 25 1 9 5 26 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 27 1 14 8 28 1 15 8 29 1 16 8 30 1 17 9 12 1 18 9 13 2 19 10 14 1 20 10 31 1 21 11 15 1 22 11 12 2 23 13 16 1 24 13 17 1 25 14 16 2 26 14 32 1 27 15 18 2 28 15 19 1 29 16 20 1 30 17 21 2 31 17 33 1 32 18 22 1 33 18 34 1 34 19 23 2 35 19 35 1 36 20 21 1 37 20 36 1 38 21 37 1 39 22 24 2 40 22 38 1 41 23 24 1 42 23 39 1 43 24 40 1 @SUBSTRUCTURE 1 noname 1