@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443448 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 33.3165 -10.2065 -3.6048 S 1 noname -0.1136 2 O1 32.7824 -11.3674 -4.5508 O.2 1 noname -0.1972 3 O2 34.8344 -9.7315 -3.6458 O.2 1 noname -0.1972 4 N1 32.3884 -8.8334 -3.9388 N.3 1 noname 0.0111 5 C1 32.9494 -10.6874 -1.9728 C.2 1 noname 0.0186 6 C2 31.1134 -8.9374 -4.5547 C.3 1 noname 0.0401 7 C3 32.8674 -7.5334 -3.6248 C.3 1 noname 0.0401 8 C4 31.8124 -11.4754 -1.7077 C.2 1 noname 0.0173 9 C5 33.7844 -10.3034 -0.9067 C.2 1 noname -0.0066 10 C6 30.0753 -8.1983 -3.6957 C.3 1 noname 0.0609 11 C7 31.8183 -6.7964 -2.7777 C.3 1 noname 0.0609 12 C8 31.5133 -11.8843 -0.3937 C.2 1 noname -0.0047 13 C9 33.4993 -10.7193 0.4052 C.2 1 noname -0.0366 14 O3 30.5423 -6.8793 -3.4126 O.3 1 noname -0.3785 15 N2 30.3713 -12.5703 -0.1506 N.3 1 noname 0.0332 16 C10 32.3683 -11.5143 0.6613 C.2 1 noname -0.0243 17 C11 29.2072 -11.9402 0.1383 C.2 1 noname 0.0983 18 N3 29.1592 -10.5972 0.2713 N.2 1 noname -0.2013 19 N4 28.0561 -12.6332 0.2744 N.2 1 noname -0.2171 20 C12 28.0371 -9.8821 0.5214 C.2 1 noname 0.0753 21 C13 26.8821 -12.0031 0.5244 C.2 1 noname 0.0554 22 C14 26.8231 -10.6011 0.6484 C.2 1 noname 0.0393 23 C15 28.1891 -8.4721 0.6184 C.2 1 noname 0.0184 24 C16 25.6700 -10.0470 0.8785 C.1 1 noname 0.0775 25 S2 26.8410 -7.3920 0.7545 S.3 1 noname -0.2065 26 C17 29.4050 -7.7690 0.6125 C.2 1 noname 0.0523 27 N5 24.6520 -9.5580 1.0805 N.1 1 noname -0.1798 28 C18 27.9670 -6.0800 0.7516 C.2 1 noname 0.1009 29 N6 29.2520 -6.4410 0.6836 N.2 1 noname -0.2247 30 C19 30.7520 -8.3519 0.5675 C.3 1 noname 0.0446 31 N7 27.5989 -4.7899 0.8176 N.3 1 noname -0.0820 32 C20 26.2379 -4.4069 0.8856 C.3 1 noname -0.0094 33 H1 30.8164 -9.9793 -4.6657 H 1 noname 0.0469 34 H2 31.1553 -8.4724 -5.5407 H 1 noname 0.0469 35 H3 33.8053 -7.5883 -3.0727 H 1 noname 0.0469 36 H4 33.0303 -6.9794 -4.5497 H 1 noname 0.0469 37 H5 31.1913 -11.7353 -2.4747 H 1 noname 0.0656 38 H6 34.6053 -9.7273 -1.0867 H 1 noname 0.0639 39 H7 29.1303 -8.1402 -4.2356 H 1 noname 0.0580 40 H8 29.9213 -8.7403 -2.7606 H 1 noname 0.0580 41 H9 31.7643 -7.2523 -1.7896 H 1 noname 0.0580 42 H10 32.1042 -5.7493 -2.6717 H 1 noname 0.0580 43 H11 34.1092 -10.4373 1.1743 H 1 noname 0.0623 44 H12 30.3712 -13.5352 -0.2406 H 1 noname 0.1373 45 H13 32.1542 -11.7972 1.6193 H 1 noname 0.0639 46 H14 26.0361 -12.5721 0.6174 H 1 noname 0.0855 47 H15 30.8900 -8.8949 -0.3663 H 1 noname 0.0296 48 H16 30.8849 -9.0299 1.4106 H 1 noname 0.0296 49 H17 31.5029 -7.5649 0.6306 H 1 noname 0.0296 50 H18 28.2869 -4.1069 0.8117 H 1 noname 0.1301 51 H19 26.1758 -3.3188 0.9287 H 1 noname 0.0396 52 H20 25.7038 -4.7588 0.0017 H 1 noname 0.0396 53 H21 25.7748 -4.8248 1.7817 H 1 noname 0.0396 @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 2 8 5 9 1 9 6 10 1 10 6 33 1 11 6 34 1 12 7 11 1 13 7 35 1 14 7 36 1 15 8 12 1 16 8 37 1 17 9 13 2 18 9 38 1 19 10 14 1 20 10 39 1 21 10 40 1 22 11 14 1 23 11 41 1 24 11 42 1 25 12 15 1 26 12 16 2 27 13 16 1 28 13 43 1 29 15 17 1 30 15 44 1 31 16 45 1 32 17 18 2 33 17 19 1 34 18 20 1 35 19 21 2 36 20 22 2 37 20 23 1 38 21 22 1 39 21 46 1 40 22 24 1 41 23 25 1 42 23 26 2 43 24 27 3 44 25 28 1 45 26 29 1 46 26 30 1 47 28 31 1 48 28 29 2 49 30 47 1 50 30 48 1 51 30 49 1 52 31 32 1 53 31 50 1 54 32 51 1 55 32 52 1 56 32 53 1 @SUBSTRUCTURE 1 noname 1