@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444526 64 68 1 SMALL USER_CHARGES @ATOM 1 S1 13.6902 -2.6568 0.1769 S 1 noname -0.0946 2 O1 13.0812 -1.8207 1.3850 O.2 1 noname -0.1950 3 O2 13.0422 -2.7007 -1.2750 O.2 1 noname -0.1950 4 N1 13.6982 -4.2487 0.7280 N.3 1 noname 0.0938 5 C1 15.3652 -2.2147 0.0600 C.2 1 noname 0.0249 6 C2 12.5811 -4.9277 1.0700 C.2 1 noname 0.0344 7 C3 15.9212 -1.8166 -1.1699 C.2 1 noname 0.0269 8 C4 16.1722 -2.2506 1.2100 C.2 1 noname 0.0184 9 C5 12.7071 -6.1937 1.6721 C.2 1 noname 0.0794 10 C6 11.2871 -4.4126 0.8541 C.2 1 noname -0.0045 11 C7 17.2832 -1.4616 -1.2578 C.2 1 noname -0.0182 12 C8 17.5291 -1.8966 1.1381 C.2 1 noname -0.0221 13 O3 13.9511 -6.7166 1.9142 O.3 1 noname -0.1726 14 N2 11.5790 -6.8626 2.0242 N.2 1 noname -0.1856 15 C9 10.1510 -5.1466 1.2322 C.2 1 noname 0.0029 16 C10 18.0961 -1.5025 -0.0908 C.2 1 noname -0.0149 17 C11 17.8481 -1.0655 -2.4868 C.2 1 noname -0.0446 18 C12 14.1420 -7.8656 2.6342 C.2 1 noname 0.0092 19 C13 10.3180 -6.4016 1.8362 C.2 1 noname 0.0526 20 C14 19.4591 -1.1505 -0.1797 C.2 1 noname -0.0422 21 C15 19.2071 -0.7194 -2.5628 C.2 1 noname -0.0567 22 C16 15.0430 -7.8265 3.7103 C.2 1 noname -0.0118 23 C17 13.4800 -9.0755 2.3393 C.2 1 noname -0.0118 24 O4 9.2239 -7.1345 2.2053 O.3 1 noname -0.1795 25 C18 20.0110 -0.7644 -1.4117 C.2 1 noname -0.0565 26 C19 15.2479 -8.9645 4.5104 C.2 1 noname -0.0240 27 C20 13.6779 -10.2115 3.1424 C.2 1 noname -0.0240 28 C21 9.3329 -8.2715 2.9593 C.2 1 noname 0.0091 29 C22 14.5579 -10.1695 4.2474 C.2 1 noname -0.0300 30 C23 8.6928 -9.4404 2.5154 C.2 1 noname -0.0121 31 C24 10.0538 -8.3034 4.1704 C.2 1 noname -0.0121 32 C25 14.7358 -11.3015 5.0745 C.2 1 noname -0.0786 33 C26 8.7967 -10.6334 3.2514 C.2 1 noname -0.0241 34 C27 10.1618 -9.4954 4.9055 C.2 1 noname -0.0241 35 N3 15.8308 -11.4664 5.7685 N.2 1 noname -0.2748 36 N4 13.7867 -12.2444 5.1925 N.3 1 noname -0.1375 37 C28 9.5377 -10.6794 4.4555 C.2 1 noname -0.0303 38 C29 9.6497 -11.8813 5.1916 C.2 1 noname -0.0787 39 N5 10.6556 -12.1053 5.9967 N.2 1 noname -0.2748 40 N6 8.7286 -12.8523 5.1006 N.3 1 noname -0.1375 41 H1 14.5541 -4.6917 0.8330 H 1 noname 0.1507 42 H2 15.3271 -1.7886 -2.0009 H 1 noname 0.0645 43 H3 15.7681 -2.5366 2.1021 H 1 noname 0.0639 44 H4 11.1640 -3.4975 0.4211 H 1 noname 0.0642 45 H5 18.0981 -1.9275 1.9862 H 1 noname 0.0629 46 H6 9.2159 -4.7715 1.0722 H 1 noname 0.0668 47 H7 17.2760 -1.0264 -3.3328 H 1 noname 0.0629 48 H8 20.0561 -1.1744 0.6492 H 1 noname 0.0629 49 H9 19.6110 -0.4344 -3.4557 H 1 noname 0.0622 50 H10 15.5390 -6.9605 3.9263 H 1 noname 0.0650 51 H11 12.8369 -9.1255 1.5483 H 1 noname 0.0650 52 H12 20.9990 -0.5143 -1.4717 H 1 noname 0.0622 53 H13 15.8969 -8.9024 5.2964 H 1 noname 0.0631 54 H14 13.1718 -11.0685 2.9144 H 1 noname 0.0631 55 H15 8.1588 -9.4274 1.6454 H 1 noname 0.0650 56 H16 10.5138 -7.4584 4.5125 H 1 noname 0.0650 57 H17 8.3347 -11.4713 2.8965 H 1 noname 0.0631 58 H18 10.6977 -9.4903 5.7745 H 1 noname 0.0631 59 H19 15.9357 -12.2154 6.3156 H 1 noname 0.1888 60 H20 12.9547 -12.1644 4.7015 H 1 noname 0.1257 61 H21 13.9287 -13.0054 5.7756 H 1 noname 0.1257 62 H22 11.3256 -11.4622 6.1047 H 1 noname 0.1888 63 H23 8.8355 -13.6643 5.6197 H 1 noname 0.1257 64 H24 7.9545 -12.7413 4.5267 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 41 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 42 1 13 8 12 2 14 8 43 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 44 1 19 11 16 1 20 11 17 2 21 12 16 1 22 12 45 1 23 13 18 1 24 14 19 2 25 15 19 1 26 15 46 1 27 16 20 2 28 17 21 1 29 17 47 1 30 18 22 2 31 18 23 1 32 19 24 1 33 20 25 1 34 20 48 1 35 21 25 2 36 21 49 1 37 22 26 1 38 22 50 1 39 23 27 2 40 23 51 1 41 24 28 1 42 25 52 1 43 26 29 2 44 26 53 1 45 27 29 1 46 27 54 1 47 28 30 2 48 28 31 1 49 29 32 1 50 30 33 1 51 30 55 1 52 31 34 2 53 31 56 1 54 32 35 2 55 32 36 1 56 33 37 2 57 33 57 1 58 34 37 1 59 34 58 1 60 35 59 1 61 36 60 1 62 36 61 1 63 37 38 1 64 38 39 2 65 38 40 1 66 39 62 1 67 40 63 1 68 40 64 1 @SUBSTRUCTURE 1 noname 1