@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3981 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 2.6925 -0.5381 2.2434 S.3 1 noname -0.0620 2 S2 2.5754 -2.5461 2.7344 S.3 1 noname -0.0620 3 C1 1.0823 -0.1670 1.7274 C.2 1 noname -0.0618 4 C2 2.4364 -3.3121 1.1874 C.2 1 noname -0.0618 5 N1 0.0192 -0.9759 1.8795 N.3 1 noname -0.0420 6 C3 0.6953 0.9810 1.0364 C.2 1 noname 0.0016 7 N2 2.4183 -2.6600 0.0115 N.3 1 noname -0.0420 8 C4 2.3163 -4.6831 0.9585 C.2 1 noname 0.0016 9 C5 -1.0508 -0.3969 1.3175 C.2 1 noname -0.0745 10 C6 -0.6628 0.8291 0.7795 C.2 1 noname -0.0233 11 C7 1.5643 2.0961 0.6225 C.3 1 noname -0.0155 12 C8 2.3032 -3.5540 -0.9784 C.2 1 noname -0.0745 13 C9 2.2392 -4.8310 -0.4234 C.2 1 noname -0.0233 14 C10 2.2773 -5.7431 1.9806 C.3 1 noname -0.0155 15 C11 -2.3749 -0.8498 1.2156 C.2 1 noname -0.0426 16 C12 -1.5869 1.6552 0.1185 C.2 1 noname -0.0386 17 C13 1.8232 2.1012 -0.8985 C.3 1 noname 0.0378 18 C14 2.2451 -3.3579 -2.3674 C.2 1 noname -0.0426 19 C15 2.1111 -5.9680 -1.2404 C.2 1 noname -0.0386 20 C16 1.0021 -5.6490 2.8437 C.3 1 noname 0.0378 21 C17 -3.3130 -0.0297 0.5546 C.2 1 noname -0.0511 22 C18 -2.9210 1.2132 0.0096 C.2 1 noname -0.0539 23 C19 2.6152 0.9732 -1.3114 C.2 1 noname 0.1391 24 C20 2.1201 -4.4899 -3.1964 C.2 1 noname -0.0511 25 C21 2.0541 -5.7850 -2.6375 C.2 1 noname -0.0539 26 C22 0.9511 -6.7290 3.7888 C.2 1 noname 0.1391 27 O1 2.1311 0.1363 -2.0584 O.2 1 noname -0.2544 28 O2 3.8662 0.8723 -0.8663 O.3 1 noname -0.2095 29 O3 0.0300 -7.5300 3.7349 O.2 1 noname -0.2544 30 O4 1.9100 -6.8259 4.7079 O.3 1 noname -0.2095 31 C23 4.7072 -0.1756 -1.3523 C.3 1 noname 0.0453 32 C24 1.8930 -7.9159 5.6300 C.3 1 noname 0.0453 33 H1 0.0292 -1.8429 2.3145 H 1 noname 0.1533 34 H2 2.4782 -1.6979 -0.1024 H 1 noname 0.1533 35 H3 2.5223 2.0342 1.1425 H 1 noname 0.0322 36 H4 1.0882 3.0362 0.9045 H 1 noname 0.0322 37 H5 3.1582 -5.6520 2.6187 H 1 noname 0.0322 38 H6 2.3002 -6.7210 1.4986 H 1 noname 0.0322 39 H7 -2.6530 -1.7488 1.6086 H 1 noname 0.0642 40 H8 -1.3019 2.5533 -0.2753 H 1 noname 0.0629 41 H9 2.3642 3.0114 -1.1574 H 1 noname 0.0376 42 H10 0.8731 2.1033 -1.4354 H 1 noname 0.0376 43 H11 2.2911 -2.4199 -2.7654 H 1 noname 0.0642 44 H12 2.0610 -6.9040 -0.8374 H 1 noname 0.0629 45 H13 0.9930 -4.7069 3.3938 H 1 noname 0.0376 46 H14 0.1230 -5.6889 2.1977 H 1 noname 0.0376 47 H15 -4.2821 -0.3377 0.4677 H 1 noname 0.0623 48 H16 -3.6101 1.7963 -0.4673 H 1 noname 0.0622 49 H17 2.0760 -4.3729 -4.2094 H 1 noname 0.0623 50 H18 1.9610 -6.5959 -3.2494 H 1 noname 0.0622 51 H19 5.6891 -0.0876 -0.8892 H 1 noname 0.0536 52 H20 4.2811 -1.1466 -1.1012 H 1 noname 0.0536 53 H21 4.8141 -0.0956 -2.4353 H 1 noname 0.0536 54 H22 2.7460 -7.8269 6.3031 H 1 noname 0.0536 55 H23 0.9729 -7.8969 6.2161 H 1 noname 0.0536 56 H24 1.9610 -8.8619 5.0910 H 1 noname 0.0536 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 33 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 34 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 35 1 21 11 36 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 37 1 27 14 38 1 28 15 21 2 29 15 39 1 30 16 22 2 31 16 40 1 32 17 23 1 33 17 41 1 34 17 42 1 35 18 24 2 36 18 43 1 37 19 25 2 38 19 44 1 39 20 26 1 40 20 45 1 41 20 46 1 42 21 22 1 43 21 47 1 44 22 48 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 49 1 49 25 50 1 50 26 29 2 51 26 30 1 52 28 31 1 53 30 32 1 54 31 51 1 55 31 52 1 56 31 53 1 57 32 54 1 58 32 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1