@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443139 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 40.9571 -25.1119 1.2544 S 1 noname -0.0577 2 O1 41.3841 -26.1438 0.1234 O.2 1 noname -0.1911 3 O2 40.3661 -25.6128 2.6415 O.2 1 noname -0.1911 4 N1 42.2641 -24.1218 1.6504 N.3 1 noname 0.0142 5 C1 39.6480 -24.0258 0.6484 C.3 1 noname 0.0966 6 C2 43.4601 -24.1347 0.8854 C.3 1 noname 0.0398 7 C3 42.1951 -23.2547 2.7715 C.3 1 noname 0.0398 8 C4 40.0290 -23.3837 -0.6195 C.2 1 noname -0.0437 9 C5 43.7851 -22.7006 0.4425 C.3 1 noname 0.0609 10 C6 42.5380 -21.8246 2.3285 C.3 1 noname 0.0609 11 C7 40.2400 -21.9936 -0.6995 C.2 1 noname -0.0350 12 C8 40.1880 -24.1677 -1.7755 C.2 1 noname -0.0467 13 O3 43.7541 -21.8315 1.5776 O.3 1 noname -0.3785 14 C9 40.6630 -21.3875 -1.9015 C.2 1 noname -0.0155 15 C10 40.6019 -23.5776 -2.9775 C.2 1 noname -0.0301 16 C11 40.8670 -22.1945 -3.0455 C.2 1 noname -0.0126 17 C12 40.8970 -20.0245 -1.9084 C.2 1 noname -0.0419 18 N2 41.3289 -21.6815 -4.2115 N.3 1 noname -0.1265 19 C13 40.0009 -19.1994 -2.4744 C.2 1 noname -0.0648 20 C14 42.0860 -19.5314 -1.2313 C.3 1 noname -0.0275 21 C15 42.5349 -22.0114 -4.7424 C.2 1 noname 0.1185 22 C16 40.1039 -17.7603 -2.4473 C.3 1 noname -0.0344 23 C17 42.3959 -18.0533 -1.5163 C.3 1 noname -0.0489 24 O4 43.3379 -22.7554 -4.1304 O.2 1 noname -0.2593 25 C18 42.9059 -21.5324 -6.0024 C.2 1 noname 0.0167 26 C19 41.1049 -17.2412 -1.4042 C.3 1 noname -0.0495 27 N3 42.1638 -20.7473 -6.8065 N.2 1 noname -0.1876 28 N4 44.0779 -21.8023 -6.5974 N.3 1 noname 0.0350 29 C20 42.8918 -20.5262 -7.9135 C.2 1 noname 0.0621 30 C21 44.1078 -21.1863 -7.7824 C.2 1 noname 0.0075 31 C22 45.0889 -21.2022 -8.6274 C.1 1 noname 0.0796 32 N5 45.9649 -21.2242 -9.3704 N.1 1 noname -0.1742 33 H1 39.4430 -23.2747 1.4125 H 1 noname 0.0528 34 H2 38.7450 -24.6198 0.5004 H 1 noname 0.0528 35 H3 43.3581 -24.7717 0.0075 H 1 noname 0.0469 36 H4 44.2741 -24.5107 1.5055 H 1 noname 0.0469 37 H5 41.1970 -23.2717 3.2106 H 1 noname 0.0469 38 H6 42.9181 -23.5817 3.5196 H 1 noname 0.0469 39 H7 43.0530 -22.3695 -0.2934 H 1 noname 0.0580 40 H8 44.7781 -22.6746 -0.0074 H 1 noname 0.0580 41 H9 42.6570 -21.1905 3.2076 H 1 noname 0.0580 42 H10 41.7310 -21.4285 1.7136 H 1 noname 0.0580 43 H11 40.0970 -21.4195 0.1325 H 1 noname 0.0632 44 H12 40.0069 -25.1727 -1.7454 H 1 noname 0.0626 45 H13 40.7259 -24.1656 -3.8045 H 1 noname 0.0639 46 H14 40.7648 -21.0634 -4.7024 H 1 noname 0.1375 47 H15 39.2058 -19.5804 -2.9314 H 1 noname 0.0578 48 H16 41.9529 -19.6524 -0.1542 H 1 noname 0.0316 49 H17 42.9560 -20.1124 -1.5393 H 1 noname 0.0316 50 H18 39.1238 -17.3412 -2.2123 H 1 noname 0.0310 51 H19 40.4028 -17.4132 -3.4373 H 1 noname 0.0310 52 H20 42.8049 -17.9492 -2.5223 H 1 noname 0.0270 53 H21 43.1259 -17.6882 -0.7922 H 1 noname 0.0270 54 H22 40.6878 -17.3552 -0.4012 H 1 noname 0.0270 55 H23 41.3138 -16.1861 -1.5882 H 1 noname 0.0270 56 H24 44.7849 -22.3513 -6.2223 H 1 noname 0.1552 57 H25 42.5988 -19.9652 -8.7144 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 33 1 9 5 34 1 10 6 9 1 11 6 35 1 12 6 36 1 13 7 10 1 14 7 37 1 15 7 38 1 16 8 11 2 17 8 12 1 18 9 13 1 19 9 39 1 20 9 40 1 21 10 13 1 22 10 41 1 23 10 42 1 24 11 14 1 25 11 43 1 26 12 15 2 27 12 44 1 28 14 16 2 29 14 17 1 30 15 16 1 31 15 45 1 32 16 18 1 33 17 19 2 34 17 20 1 35 18 21 1 36 18 46 1 37 19 22 1 38 19 47 1 39 20 23 1 40 20 48 1 41 20 49 1 42 21 24 2 43 21 25 1 44 22 26 1 45 22 50 1 46 22 51 1 47 23 26 1 48 23 52 1 49 23 53 1 50 25 27 2 51 25 28 1 52 26 54 1 53 26 55 1 54 27 29 1 55 28 30 1 56 28 56 1 57 29 30 2 58 29 57 1 59 30 31 1 60 31 32 3 @SUBSTRUCTURE 1 noname 1