COMPND HMDB0247480 HETATM 1 C1 UNL 1 -3.371 -4.861 -0.375 1.00 0.00 C HETATM 2 N1 UNL 1 -3.858 -3.514 -0.510 1.00 0.00 N HETATM 3 C2 UNL 1 -5.256 -3.279 -0.746 1.00 0.00 C HETATM 4 C3 UNL 1 -2.955 -2.434 -0.407 1.00 0.00 C HETATM 5 C4 UNL 1 -3.387 -1.122 -0.531 1.00 0.00 C HETATM 6 C5 UNL 1 -2.503 -0.064 -0.431 1.00 0.00 C HETATM 7 C6 UNL 1 -1.148 -0.289 -0.201 1.00 0.00 C HETATM 8 C7 UNL 1 -0.256 0.758 -0.099 1.00 0.00 C HETATM 9 C8 UNL 1 -0.699 2.128 -0.227 1.00 0.00 C HETATM 10 C9 UNL 1 -1.117 2.900 0.834 1.00 0.00 C HETATM 11 C10 UNL 1 -1.535 4.204 0.687 1.00 0.00 C HETATM 12 N2 UNL 1 -1.966 5.007 1.767 1.00 0.00 N HETATM 13 C11 UNL 1 -1.338 5.085 2.872 1.00 0.00 C HETATM 14 S1 UNL 1 -0.996 4.798 4.438 1.00 0.00 S HETATM 15 C12 UNL 1 -1.532 4.754 -0.578 1.00 0.00 C HETATM 16 C13 UNL 1 -1.122 4.020 -1.671 1.00 0.00 C HETATM 17 C14 UNL 1 -0.710 2.711 -1.474 1.00 0.00 C HETATM 18 C15 UNL 1 -0.282 1.955 -2.637 1.00 0.00 C HETATM 19 O1 UNL 1 -0.274 2.438 -3.790 1.00 0.00 O HETATM 20 O2 UNL 1 0.134 0.645 -2.468 1.00 0.00 O1- HETATM 21 C16 UNL 1 1.067 0.447 0.129 1.00 0.00 C HETATM 22 C17 UNL 1 2.027 1.429 0.244 1.00 0.00 C HETATM 23 C18 UNL 1 3.345 1.112 0.471 1.00 0.00 C HETATM 24 C19 UNL 1 3.775 -0.194 0.595 1.00 0.00 C HETATM 25 N3 UNL 1 5.005 -0.501 0.807 1.00 0.00 N1+ HETATM 26 C20 UNL 1 5.387 -1.881 0.926 1.00 0.00 C HETATM 27 C21 UNL 1 5.987 0.546 0.924 1.00 0.00 C HETATM 28 C22 UNL 1 2.835 -1.192 0.483 1.00 0.00 C HETATM 29 C23 UNL 1 1.501 -0.961 0.257 1.00 0.00 C HETATM 30 O3 UNL 1 0.588 -1.868 0.146 1.00 0.00 O HETATM 31 C24 UNL 1 -0.695 -1.586 -0.075 1.00 0.00 C HETATM 32 C25 UNL 1 -1.606 -2.615 -0.180 1.00 0.00 C HETATM 33 H1 UNL 1 -2.833 -4.917 0.610 1.00 0.00 H HETATM 34 H2 UNL 1 -4.168 -5.615 -0.330 1.00 0.00 H HETATM 35 H3 UNL 1 -2.641 -5.086 -1.181 1.00 0.00 H HETATM 36 H4 UNL 1 -5.676 -2.447 -0.145 1.00 0.00 H HETATM 37 H5 UNL 1 -5.422 -3.034 -1.811 1.00 0.00 H HETATM 38 H6 UNL 1 -5.882 -4.175 -0.477 1.00 0.00 H HETATM 39 H7 UNL 1 -4.428 -0.935 -0.708 1.00 0.00 H HETATM 40 H8 UNL 1 -2.826 0.950 -0.525 1.00 0.00 H HETATM 41 H9 UNL 1 -1.115 2.462 1.815 1.00 0.00 H HETATM 42 H10 UNL 1 -1.852 5.783 -0.763 1.00 0.00 H HETATM 43 H11 UNL 1 -1.112 4.432 -2.678 1.00 0.00 H HETATM 44 H12 UNL 1 1.680 2.466 0.145 1.00 0.00 H HETATM 45 H13 UNL 1 4.066 1.911 0.556 1.00 0.00 H HETATM 46 H14 UNL 1 5.138 -2.472 0.004 1.00 0.00 H HETATM 47 H15 UNL 1 4.816 -2.406 1.747 1.00 0.00 H HETATM 48 H16 UNL 1 6.450 -2.008 1.188 1.00 0.00 H HETATM 49 H17 UNL 1 5.782 1.240 1.763 1.00 0.00 H HETATM 50 H18 UNL 1 6.116 1.063 -0.038 1.00 0.00 H HETATM 51 H19 UNL 1 6.993 0.092 1.157 1.00 0.00 H HETATM 52 H20 UNL 1 3.155 -2.218 0.577 1.00 0.00 H HETATM 53 H21 UNL 1 -1.288 -3.663 -0.086 1.00 0.00 H CONECT 1 2 33 34 35 CONECT 2 3 4 CONECT 3 36 37 38 CONECT 4 5 5 32 CONECT 5 6 39 CONECT 6 7 7 40 CONECT 7 8 31 CONECT 8 9 21 21 CONECT 9 10 10 17 CONECT 10 11 41 CONECT 11 12 15 15 CONECT 12 13 13 CONECT 13 14 14 CONECT 15 16 42 CONECT 16 17 17 43 CONECT 17 18 CONECT 18 19 19 20 CONECT 21 22 29 CONECT 22 23 23 44 CONECT 23 24 45 CONECT 24 25 25 28 CONECT 25 26 27 CONECT 26 46 47 48 CONECT 27 49 50 51 CONECT 28 29 29 52 CONECT 29 30 CONECT 30 31 CONECT 31 32 32 CONECT 32 53 END