@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4089 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 8.7730 -4.7380 0.7141 S 1 noname -0.0886 2 O1 9.5889 -3.9040 -0.3676 O.2 1 noname -0.2012 3 O2 8.8809 -6.3209 0.8362 O.2 1 noname -0.2012 4 C1 9.1589 -4.1070 2.2871 C.2 1 noname 0.0156 5 C2 7.0970 -4.3250 0.4982 C.2 1 noname 0.0146 6 C3 9.8968 -2.9160 2.4151 C.2 1 noname 0.0134 7 C4 8.7329 -4.7829 3.4451 C.2 1 noname 0.0134 8 C5 6.7360 -3.0180 0.1173 C.2 1 noname 0.0103 9 C6 6.0910 -5.2849 0.7173 C.2 1 noname 0.0103 10 C7 10.2088 -2.4100 3.6871 C.2 1 noname -0.0281 11 C8 9.0389 -4.2719 4.7181 C.2 1 noname -0.0281 12 C9 5.3820 -2.6720 -0.0346 C.2 1 noname -0.0374 13 C10 4.7371 -4.9409 0.5633 C.2 1 noname -0.0374 14 C11 9.7737 -3.0759 4.8511 C.2 1 noname -0.0162 15 C12 4.3820 -3.6339 0.1913 C.2 1 noname -0.0294 16 C13 10.1026 -2.5509 6.1961 C.3 1 noname 0.0363 17 N1 8.9237 -2.2779 6.9981 N.3 1 noname -0.1270 18 C14 8.6087 -3.1647 8.0081 C.2 1 noname 0.0917 19 C15 8.1187 -1.1609 6.7702 C.2 1 noname -0.0092 20 O3 9.3366 -4.1676 8.2072 O.2 1 noname -0.2751 21 C16 7.4617 -2.9877 8.8211 C.2 1 noname -0.0022 22 C17 6.9447 -0.9398 7.5512 C.2 1 noname -0.0173 23 C18 8.4446 -0.2179 5.7643 C.2 1 noname 0.0067 24 C19 6.6157 -1.8697 8.5942 C.2 1 noname 0.0049 25 C20 7.1556 -3.9156 9.8441 C.2 1 noname 0.0284 26 C21 6.1407 0.1951 7.2702 C.2 1 noname -0.0007 27 C22 7.6386 0.8980 5.5013 C.2 1 noname 0.0331 28 C23 5.4717 -1.7277 9.4212 C.2 1 noname 0.0043 29 C24 6.0206 -3.7486 10.6481 C.2 1 noname 0.0380 30 C25 6.4746 1.1020 6.2553 C.2 1 noname 0.0273 31 O4 8.0086 1.7550 4.5224 O.3 1 noname -0.2749 32 C26 5.1756 -2.6516 10.4362 C.2 1 noname 0.0469 33 O5 5.7436 -4.6384 11.6261 O.3 1 noname -0.2748 34 O6 5.6576 2.1570 6.0304 O.3 1 noname -0.2761 35 O7 4.0787 -2.4865 11.2101 O.3 1 noname -0.2731 36 H1 10.2077 -2.4170 1.5822 H 1 noname 0.0639 37 H2 8.1979 -5.6488 3.3612 H 1 noname 0.0639 38 H3 7.4589 -2.3170 -0.0446 H 1 noname 0.0639 39 H4 6.3440 -6.2338 0.9933 H 1 noname 0.0639 40 H5 10.7517 -1.5499 3.7632 H 1 noname 0.0626 41 H6 8.7248 -4.7738 5.5491 H 1 noname 0.0626 42 H7 5.1240 -1.7230 -0.3065 H 1 noname 0.0623 43 H8 4.0121 -5.6409 0.7264 H 1 noname 0.0623 44 H9 3.3990 -3.3838 0.0814 H 1 noname 0.0622 45 H10 10.7506 -3.2928 6.6681 H 1 noname 0.0490 46 H11 10.7126 -1.6469 6.1261 H 1 noname 0.0490 47 H12 9.2846 -0.3288 5.2033 H 1 noname 0.0668 48 H13 7.7595 -4.7225 10.0101 H 1 noname 0.0659 49 H14 5.2916 0.3831 7.7982 H 1 noname 0.0658 50 H15 4.8307 -0.9456 9.3022 H 1 noname 0.0657 51 H16 7.4295 2.5340 4.4065 H 1 noname 0.2183 52 H17 4.9375 -4.4194 12.1401 H 1 noname 0.2183 53 H18 5.9125 2.7330 5.2825 H 1 noname 0.2183 54 H19 3.5466 -1.6905 10.9982 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 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 36 1 11 7 11 2 12 7 37 1 13 8 12 1 14 8 38 1 15 9 13 2 16 9 39 1 17 10 14 2 18 10 40 1 19 11 14 1 20 11 41 1 21 12 15 2 22 12 42 1 23 13 15 1 24 13 43 1 25 14 16 1 26 15 44 1 27 16 17 1 28 16 45 1 29 16 46 1 30 17 18 1 31 17 19 1 32 18 20 2 33 18 21 1 34 19 22 2 35 19 23 1 36 21 24 2 37 21 25 1 38 22 26 1 39 22 24 1 40 23 27 2 41 23 47 1 42 24 28 1 43 25 29 2 44 25 48 1 45 26 30 2 46 26 49 1 47 27 31 1 48 27 30 1 49 28 32 2 50 28 50 1 51 29 33 1 52 29 32 1 53 30 34 1 54 31 51 1 55 32 35 1 56 33 52 1 57 34 53 1 58 35 54 1 @SUBSTRUCTURE 1 noname 1