@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3974 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 2.7697 -0.7142 1.7863 S.3 1 noname -0.0613 2 S2 2.6937 -2.7801 1.8724 S.3 1 noname -0.0613 3 C1 1.1007 -0.3182 1.5524 C.2 1 noname -0.0591 4 C2 2.3626 -3.2000 0.2255 C.2 1 noname -0.0591 5 N1 0.0767 -1.1781 1.7004 N.3 1 noname -0.0417 6 C3 0.6126 0.9157 1.1245 C.2 1 noname 0.0053 7 N2 2.4796 -2.3640 -0.8214 N.3 1 noname -0.0417 8 C4 1.9096 -4.4429 -0.2204 C.2 1 noname 0.0053 9 C5 -1.0653 -0.5490 1.3895 C.2 1 noname -0.0741 10 C6 -0.7673 0.7618 1.0235 C.2 1 noname -0.0213 11 C7 1.4066 2.1108 0.7966 C.3 1 noname 0.0619 12 C8 2.1305 -3.0179 -1.9383 C.2 1 noname -0.0741 13 C9 1.7715 -4.3218 -1.5993 C.2 1 noname -0.0213 14 C10 1.6095 -5.6158 0.6176 C.3 1 noname 0.0619 15 C11 -2.3863 -1.0220 1.3826 C.2 1 noname -0.0426 16 C12 -1.7783 1.6549 0.6326 C.2 1 noname -0.0380 17 C13 1.3825 2.3648 -0.6182 C.2 1 noname 0.1413 18 C14 2.0855 -2.5719 -3.2672 C.2 1 noname -0.0426 19 C15 1.3455 -5.2328 -2.5812 C.2 1 noname -0.0380 20 C16 0.3645 -5.4497 1.3196 C.2 1 noname 0.1413 21 C17 -3.4123 -0.1359 0.9947 C.2 1 noname -0.0510 22 C18 -3.1104 1.1920 0.6227 C.2 1 noname -0.0538 23 O1 0.8764 3.3958 -1.0342 O.2 1 noname -0.2529 24 O2 1.9324 1.4729 -1.4432 O.3 1 noname -0.2083 25 C19 1.6654 -3.4777 -4.2621 C.2 1 noname -0.0510 26 C20 1.2974 -4.7977 -3.9211 C.2 1 noname -0.0538 27 O3 -0.5474 -6.2346 1.1047 O.2 1 noname -0.2529 28 O4 0.2264 -4.4567 2.2007 O.3 1 noname -0.2083 29 C21 1.8693 1.6839 -2.8531 C.3 1 noname 0.0453 30 C22 -1.0055 -4.3056 2.9067 C.3 1 noname 0.0453 31 H1 0.1536 -2.1060 1.9735 H 1 noname 0.1533 32 H2 2.7645 -1.4389 -0.7753 H 1 noname 0.1533 33 H3 2.4435 1.9668 1.1006 H 1 noname 0.0423 34 H4 1.0035 2.9678 1.3396 H 1 noname 0.0423 35 H5 1.5494 -6.5067 -0.0092 H 1 noname 0.0423 36 H6 2.4134 -5.7618 1.3396 H 1 noname 0.0423 37 H7 -2.5993 -1.9829 1.6487 H 1 noname 0.0642 38 H8 -1.5584 2.6139 0.3597 H 1 noname 0.0629 39 H9 2.3484 -1.6158 -3.5081 H 1 noname 0.0642 40 H10 1.0754 -6.1847 -2.3342 H 1 noname 0.0629 41 H11 -4.3803 -0.4589 0.9817 H 1 noname 0.0623 42 H12 -3.8624 1.8220 0.3417 H 1 noname 0.0622 43 H13 1.6244 -3.1767 -5.2360 H 1 noname 0.0623 44 H14 0.9934 -5.4427 -4.6510 H 1 noname 0.0622 45 H15 2.3692 0.8590 -3.3600 H 1 noname 0.0536 46 H16 0.8283 1.7240 -3.1780 H 1 noname 0.0536 47 H17 2.3682 2.6179 -3.1150 H 1 noname 0.0536 48 H18 -0.9436 -3.4296 3.5518 H 1 noname 0.0536 49 H19 -1.8266 -4.1726 2.2008 H 1 noname 0.0536 50 H20 -1.1946 -5.1885 3.5187 H 1 noname 0.0536 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 31 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 32 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 33 1 21 11 34 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 35 1 27 14 36 1 28 15 21 2 29 15 37 1 30 16 22 2 31 16 38 1 32 17 23 2 33 17 24 1 34 18 25 2 35 18 39 1 36 19 26 2 37 19 40 1 38 20 27 2 39 20 28 1 40 21 22 1 41 21 41 1 42 22 42 1 43 24 29 1 44 25 26 1 45 25 43 1 46 26 44 1 47 28 30 1 48 29 45 1 49 29 46 1 50 29 47 1 51 30 48 1 52 30 49 1 53 30 50 1 @SUBSTRUCTURE 1 noname 1