@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3243 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 5.1443 -4.1838 -0.6964 O.2 1 noname -0.2568 2 C1 5.8072 -4.5747 0.2555 C.2 1 noname 0.0978 3 O2 6.4181 -3.7097 1.0645 O.3 1 noname -0.2088 4 C2 5.9041 -5.9245 0.5125 C.2 1 noname 0.0413 5 C3 6.3530 -2.3107 0.7845 C.3 1 noname 0.0457 6 C4 7.1550 -6.5764 0.6846 C.2 1 noname 0.0566 7 C5 4.7112 -6.6705 0.6226 C.2 1 noname -0.0081 8 C6 7.1770 -7.9613 0.9726 C.2 1 noname 0.0518 9 C7 8.3629 -5.9064 0.5616 C.2 1 noname 0.1032 10 C8 4.7481 -8.0443 0.9066 C.2 1 noname -0.0187 11 O3 8.3509 -8.6182 1.1296 O.3 1 noname -0.2772 12 C9 5.9800 -8.6872 1.0836 C.2 1 noname 0.0021 13 O4 9.0948 -5.8654 1.5426 O.2 1 noname -0.2873 14 C10 8.7748 -5.2844 -0.6082 C.2 1 noname 0.0530 15 C11 9.2528 -3.9555 -0.5742 C.2 1 noname 0.0604 16 C12 8.7308 -5.9524 -1.8531 C.2 1 noname 0.0604 17 O5 9.3167 -3.2674 0.5897 O.3 1 noname -0.2755 18 C13 9.6557 -3.3084 -1.7540 C.2 1 noname 0.0193 19 O6 8.3017 -7.2323 -1.9440 O.3 1 noname -0.2755 20 C14 9.1387 -5.3004 -3.0290 C.2 1 noname 0.0193 21 C15 9.6037 -3.9674 -2.9999 C.2 1 noname 0.0281 22 C16 9.9886 -3.3134 -4.1588 C.2 1 noname 0.0954 23 O7 9.8825 -3.8543 -5.2518 O.2 1 noname -0.2571 24 O8 10.4615 -2.0674 -4.0908 O.3 1 noname -0.2025 25 C17 10.6214 -1.2794 -5.2727 C.3 1 noname 0.0970 26 C18 10.9284 0.1745 -4.8917 C.3 1 noname 0.0550 27 C19 11.8253 -1.7163 -6.1226 C.3 1 noname 0.0239 28 N1 9.7814 1.0135 -4.8856 N.3 1 noname -0.0732 29 C20 11.9263 0.5935 -5.9716 C.3 1 noname 0.0138 30 N2 12.7673 -0.5893 -6.1675 N.3 1 noname -0.3123 31 C21 8.7814 0.9016 -3.9767 C.2 1 noname 0.0096 32 O9 8.8783 0.0257 -3.0866 O.2 1 noname -0.2963 33 C22 7.6464 1.7476 -4.0226 C.2 1 noname -0.0244 34 C23 6.4994 1.4496 -3.2506 C.2 1 noname -0.0079 35 C24 7.6253 2.9055 -4.8345 C.2 1 noname -0.0079 36 C25 5.3664 2.2806 -3.2916 C.2 1 noname -0.0175 37 C26 6.4924 3.7365 -4.8755 C.2 1 noname -0.0175 38 C27 5.3613 3.4246 -4.1045 C.2 1 noname 0.0141 39 O10 4.2693 4.2186 -4.1404 O.3 1 noname -0.2838 40 H1 6.9150 -1.7697 1.5456 H 1 noname 0.0536 41 H2 6.7900 -2.1047 -0.1943 H 1 noname 0.0536 42 H3 5.3160 -1.9736 0.7976 H 1 noname 0.0536 43 H4 3.8062 -6.2134 0.4996 H 1 noname 0.0631 44 H5 3.8791 -8.5732 0.9856 H 1 noname 0.0623 45 H6 8.2628 -9.5741 1.3206 H 1 noname 0.2182 46 H7 6.0049 -9.6872 1.2896 H 1 noname 0.0650 47 H8 9.6636 -2.3554 0.5098 H 1 noname 0.2182 48 H9 9.9846 -2.3434 -1.7000 H 1 noname 0.0658 49 H10 8.3117 -7.6052 -2.8509 H 1 noname 0.2182 50 H11 9.0937 -5.8033 -3.9159 H 1 noname 0.0658 51 H12 9.7144 -1.3163 -5.8806 H 1 noname 0.0640 52 H13 11.4303 0.2076 -3.9227 H 1 noname 0.0510 53 H14 12.3143 -2.5902 -5.6916 H 1 noname 0.0455 54 H15 11.4903 -1.9492 -7.1335 H 1 noname 0.0455 55 H16 9.7133 1.7015 -5.5636 H 1 noname 0.1318 56 H17 11.4062 0.8355 -6.9015 H 1 noname 0.0445 57 H18 12.5232 1.4455 -5.6436 H 1 noname 0.0445 58 H19 13.3362 -0.6673 -5.3225 H 1 noname 0.1223 59 H20 6.4803 0.6217 -2.6536 H 1 noname 0.0631 60 H21 8.4363 3.1576 -5.4015 H 1 noname 0.0631 61 H22 4.5464 2.0507 -2.7295 H 1 noname 0.0650 62 H23 6.4943 4.5685 -5.4664 H 1 noname 0.0650 63 H24 4.3473 4.9956 -4.7334 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 40 1 8 5 41 1 9 5 42 1 10 6 8 1 11 6 9 1 12 7 10 2 13 7 43 1 14 8 11 1 15 8 12 2 16 9 13 2 17 9 14 1 18 10 12 1 19 10 44 1 20 11 45 1 21 12 46 1 22 14 15 2 23 14 16 1 24 15 17 1 25 15 18 1 26 16 19 1 27 16 20 2 28 17 47 1 29 18 21 2 30 18 48 1 31 19 49 1 32 20 21 1 33 20 50 1 34 21 22 1 35 22 23 2 36 22 24 1 37 24 25 1 38 25 26 1 39 25 27 1 40 25 51 1 41 26 28 1 42 26 29 1 43 26 52 1 44 27 30 1 45 27 53 1 46 27 54 1 47 28 31 1 48 28 55 1 49 29 30 1 50 29 56 1 51 29 57 1 52 30 58 1 53 31 32 2 54 31 33 1 55 33 34 2 56 33 35 1 57 34 36 1 58 34 59 1 59 35 37 2 60 35 60 1 61 36 38 2 62 36 61 1 63 37 38 1 64 37 62 1 65 38 39 1 66 39 63 1 @SUBSTRUCTURE 1 noname 1