@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3975 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 2.6822 -0.8935 1.1616 S.3 1 noname -0.0600 2 S2 3.1891 -1.7744 2.9666 S.3 1 noname -0.0600 3 C1 1.0122 -0.4215 1.1907 C.2 1 noname -0.0556 4 C2 4.4380 -0.8944 3.7906 C.2 1 noname -0.0556 5 N1 -0.0157 -1.0994 1.7517 N.3 1 noname -0.0359 6 C3 0.5331 0.7425 0.5888 C.2 1 noname 0.0064 7 N2 5.3750 -1.5043 4.5457 N.3 1 noname -0.0359 8 C4 4.6550 0.4865 3.7977 C.2 1 noname 0.0064 9 C5 -1.1447 -0.3944 1.5457 C.2 1 noname -0.0715 10 C6 0.0421 -2.3643 2.4008 C.3 1 noname -0.0612 11 C7 -0.8388 0.7515 0.8148 C.2 1 noname -0.0204 12 C8 1.3271 1.7425 -0.1471 C.3 1 noname 0.0619 13 C9 6.2149 -0.5673 5.0267 C.2 1 noname -0.0715 14 C10 5.4359 -2.9112 4.7577 C.3 1 noname -0.0612 15 C11 5.7959 0.6806 4.5707 C.2 1 noname -0.0204 16 C12 3.8479 1.5406 3.1588 C.3 1 noname 0.0619 17 C13 -2.4707 -0.6703 1.9258 C.2 1 noname -0.0416 18 C14 -1.8378 1.6655 0.4379 C.2 1 noname -0.0378 19 C15 1.1730 3.0655 0.3969 C.2 1 noname 0.1413 20 C16 7.3518 -0.6852 5.8468 C.2 1 noname -0.0416 21 C17 6.4898 1.8546 4.9128 C.2 1 noname -0.0378 22 C18 3.2909 2.4336 4.1378 C.2 1 noname 0.1413 23 C19 -3.4827 0.2386 1.5568 C.2 1 noname -0.0508 24 C20 -3.1678 1.3986 0.8179 C.2 1 noname -0.0538 25 O1 0.7340 3.9525 -0.3210 O.2 1 noname -0.2529 26 O2 1.4949 3.3015 1.6689 O.3 1 noname -0.2083 27 C21 8.0577 0.4827 6.1978 C.2 1 noname -0.0508 28 C22 7.6297 1.7447 5.7328 C.2 1 noname -0.0538 29 O3 3.6678 3.5966 4.1718 O.2 1 noname -0.2529 30 O4 2.3559 1.9797 4.9708 O.3 1 noname -0.2083 31 C23 1.2678 4.6025 2.2139 C.3 1 noname 0.0453 32 C24 1.8149 2.8487 5.9668 C.3 1 noname 0.0453 33 H1 1.0260 -2.8182 2.3048 H 1 noname 0.0436 34 H2 -0.1959 -2.2442 3.4588 H 1 noname 0.0436 35 H3 -0.6848 -3.0402 1.9478 H 1 noname 0.0436 36 H4 1.0050 1.7405 -1.1900 H 1 noname 0.0423 37 H5 2.3839 1.4805 -0.1150 H 1 noname 0.0423 38 H6 6.2708 -3.1851 5.4018 H 1 noname 0.0436 39 H7 4.5109 -3.2482 5.2268 H 1 noname 0.0436 40 H8 5.5548 -3.4191 3.7998 H 1 noname 0.0436 41 H9 4.4798 2.0986 2.4648 H 1 noname 0.0423 42 H10 3.0219 1.1087 2.6008 H 1 noname 0.0423 43 H11 -2.6958 -1.5112 2.4568 H 1 noname 0.0642 44 H12 -1.6099 2.5046 -0.0979 H 1 noname 0.0629 45 H13 7.6637 -1.5951 6.1828 H 1 noname 0.0642 46 H14 6.1797 2.7676 4.5768 H 1 noname 0.0629 47 H15 -4.4497 0.0547 1.8239 H 1 noname 0.0623 48 H16 -3.9098 2.0476 0.5550 H 1 noname 0.0622 49 H17 8.8846 0.4158 6.7918 H 1 noname 0.0623 50 H18 8.1496 2.5837 5.9928 H 1 noname 0.0622 51 H19 1.5448 4.6086 3.2670 H 1 noname 0.0536 52 H20 1.8738 5.3386 1.6820 H 1 noname 0.0536 53 H21 0.2128 4.8666 2.1240 H 1 noname 0.0536 54 H22 1.0738 2.3027 6.5519 H 1 noname 0.0536 55 H23 2.6078 3.1967 6.6299 H 1 noname 0.0536 56 H24 1.3338 3.7067 5.4939 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 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 33 1 19 10 34 1 20 10 35 1 21 11 18 1 22 12 19 1 23 12 36 1 24 12 37 1 25 13 20 1 26 13 15 2 27 14 38 1 28 14 39 1 29 14 40 1 30 15 21 1 31 16 22 1 32 16 41 1 33 16 42 1 34 17 23 2 35 17 43 1 36 18 24 2 37 18 44 1 38 19 25 2 39 19 26 1 40 20 27 2 41 20 45 1 42 21 28 2 43 21 46 1 44 22 29 2 45 22 30 1 46 23 24 1 47 23 47 1 48 24 48 1 49 26 31 1 50 27 28 1 51 27 49 1 52 28 50 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