COMPND HMDB0252800 HETATM 1 O1 UNL 1 -3.910 0.729 1.329 1.00 0.00 O HETATM 2 C1 UNL 1 -3.603 0.688 0.122 1.00 0.00 C HETATM 3 N1 UNL 1 -2.237 0.573 -0.225 1.00 0.00 N HETATM 4 C2 UNL 1 -1.242 0.505 0.814 1.00 0.00 C HETATM 5 C3 UNL 1 -0.427 1.787 0.698 1.00 0.00 C HETATM 6 O2 UNL 1 -1.343 2.838 1.053 1.00 0.00 O HETATM 7 C4 UNL 1 -1.641 3.870 0.181 1.00 0.00 C HETATM 8 O3 UNL 1 -1.091 3.868 -0.932 1.00 0.00 O HETATM 9 C5 UNL 1 -2.582 4.897 0.619 1.00 0.00 C HETATM 10 C6 UNL 1 -3.169 4.857 1.860 1.00 0.00 C HETATM 11 C7 UNL 1 -4.062 5.825 2.287 1.00 0.00 C HETATM 12 C8 UNL 1 -4.346 6.847 1.406 1.00 0.00 C HETATM 13 N2 UNL 1 -3.774 6.890 0.189 1.00 0.00 N HETATM 14 C9 UNL 1 -2.894 5.937 -0.233 1.00 0.00 C HETATM 15 O4 UNL 1 0.503 1.750 1.720 1.00 0.00 O HETATM 16 C10 UNL 1 1.470 0.798 1.519 1.00 0.00 C HETATM 17 C11 UNL 1 2.439 1.325 0.472 1.00 0.00 C HETATM 18 O5 UNL 1 3.471 0.389 0.213 1.00 0.00 O HETATM 19 C12 UNL 1 4.459 0.681 -0.715 1.00 0.00 C HETATM 20 O6 UNL 1 4.391 1.789 -1.297 1.00 0.00 O HETATM 21 C13 UNL 1 5.549 -0.218 -1.040 1.00 0.00 C HETATM 22 C14 UNL 1 6.476 0.169 -1.979 1.00 0.00 C HETATM 23 C15 UNL 1 7.544 -0.624 -2.347 1.00 0.00 C HETATM 24 C16 UNL 1 7.646 -1.851 -1.721 1.00 0.00 C HETATM 25 N3 UNL 1 6.746 -2.232 -0.806 1.00 0.00 N HETATM 26 C17 UNL 1 5.715 -1.450 -0.460 1.00 0.00 C HETATM 27 C18 UNL 1 1.000 -0.580 1.235 1.00 0.00 C HETATM 28 O7 UNL 1 1.085 -1.327 2.451 1.00 0.00 O HETATM 29 C19 UNL 1 1.988 -2.409 2.511 1.00 0.00 C HETATM 30 O8 UNL 1 2.702 -2.712 1.520 1.00 0.00 O HETATM 31 C20 UNL 1 2.119 -3.206 3.720 1.00 0.00 C HETATM 32 C21 UNL 1 3.001 -4.254 3.754 1.00 0.00 C HETATM 33 C22 UNL 1 3.133 -5.007 4.881 1.00 0.00 C HETATM 34 C23 UNL 1 2.385 -4.725 5.997 1.00 0.00 C HETATM 35 N4 UNL 1 1.531 -3.692 5.929 1.00 0.00 N HETATM 36 C24 UNL 1 1.373 -2.927 4.837 1.00 0.00 C HETATM 37 C25 UNL 1 -0.372 -0.725 0.698 1.00 0.00 C HETATM 38 O9 UNL 1 -0.342 -1.042 -0.705 1.00 0.00 O HETATM 39 C26 UNL 1 -0.927 -2.198 -1.199 1.00 0.00 C HETATM 40 O10 UNL 1 -1.480 -2.945 -0.355 1.00 0.00 O HETATM 41 C27 UNL 1 -0.912 -2.544 -2.614 1.00 0.00 C HETATM 42 C28 UNL 1 -0.330 -1.780 -3.576 1.00 0.00 C HETATM 43 C29 UNL 1 -0.390 -2.232 -4.892 1.00 0.00 C HETATM 44 C30 UNL 1 -1.004 -3.404 -5.252 1.00 0.00 C HETATM 45 N5 UNL 1 -1.570 -4.138 -4.274 1.00 0.00 N HETATM 46 C31 UNL 1 -1.524 -3.718 -2.993 1.00 0.00 C HETATM 47 C32 UNL 1 -4.666 0.762 -0.871 1.00 0.00 C HETATM 48 C33 UNL 1 -4.391 0.719 -2.221 1.00 0.00 C HETATM 49 C34 UNL 1 -5.467 0.796 -3.103 1.00 0.00 C HETATM 50 C35 UNL 1 -6.771 0.912 -2.680 1.00 0.00 C HETATM 51 N6 UNL 1 -6.991 0.950 -1.355 1.00 0.00 N HETATM 52 C36 UNL 1 -5.991 0.880 -0.456 1.00 0.00 C HETATM 53 H1 UNL 1 -1.892 0.531 -1.229 1.00 0.00 H HETATM 54 H2 UNL 1 -1.755 0.562 1.794 1.00 0.00 H HETATM 55 H3 UNL 1 -0.030 1.924 -0.306 1.00 0.00 H HETATM 56 H4 UNL 1 -2.901 4.026 2.502 1.00 0.00 H HETATM 57 H5 UNL 1 -4.517 5.783 3.267 1.00 0.00 H HETATM 58 H6 UNL 1 -5.046 7.649 1.678 1.00 0.00 H HETATM 59 H7 UNL 1 -2.440 5.979 -1.209 1.00 0.00 H HETATM 60 H8 UNL 1 2.088 0.813 2.472 1.00 0.00 H HETATM 61 H9 UNL 1 1.951 1.565 -0.493 1.00 0.00 H HETATM 62 H10 UNL 1 2.942 2.251 0.816 1.00 0.00 H HETATM 63 H11 UNL 1 6.406 1.141 -2.483 1.00 0.00 H HETATM 64 H12 UNL 1 8.284 -0.364 -3.069 1.00 0.00 H HETATM 65 H13 UNL 1 8.468 -2.497 -1.984 1.00 0.00 H HETATM 66 H14 UNL 1 4.987 -1.758 0.279 1.00 0.00 H HETATM 67 H15 UNL 1 1.724 -1.020 0.486 1.00 0.00 H HETATM 68 H16 UNL 1 3.621 -4.523 2.894 1.00 0.00 H HETATM 69 H17 UNL 1 3.830 -5.832 4.899 1.00 0.00 H HETATM 70 H18 UNL 1 2.477 -5.316 6.906 1.00 0.00 H HETATM 71 H19 UNL 1 0.659 -2.110 4.869 1.00 0.00 H HETATM 72 H20 UNL 1 -0.914 -1.538 1.226 1.00 0.00 H HETATM 73 H21 UNL 1 0.154 -0.860 -3.309 1.00 0.00 H HETATM 74 H22 UNL 1 0.072 -1.630 -5.679 1.00 0.00 H HETATM 75 H23 UNL 1 -1.073 -3.789 -6.251 1.00 0.00 H HETATM 76 H24 UNL 1 -2.000 -4.350 -2.228 1.00 0.00 H HETATM 77 H25 UNL 1 -3.374 0.628 -2.590 1.00 0.00 H HETATM 78 H26 UNL 1 -5.242 0.761 -4.175 1.00 0.00 H HETATM 79 H27 UNL 1 -7.591 0.970 -3.403 1.00 0.00 H HETATM 80 H28 UNL 1 -6.166 0.910 0.604 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 47 CONECT 3 4 53 CONECT 4 5 37 54 CONECT 5 6 15 55 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 14 CONECT 10 11 56 CONECT 11 12 12 57 CONECT 12 13 58 CONECT 13 14 14 CONECT 14 59 CONECT 15 16 CONECT 16 17 27 60 CONECT 17 18 61 62 CONECT 18 19 CONECT 19 20 20 21 CONECT 21 22 22 26 CONECT 22 23 63 CONECT 23 24 24 64 CONECT 24 25 65 CONECT 25 26 26 CONECT 26 66 CONECT 27 28 37 67 CONECT 28 29 CONECT 29 30 30 31 CONECT 31 32 32 36 CONECT 32 33 68 CONECT 33 34 34 69 CONECT 34 35 70 CONECT 35 36 36 CONECT 36 71 CONECT 37 38 72 CONECT 38 39 CONECT 39 40 40 41 CONECT 41 42 42 46 CONECT 42 43 73 CONECT 43 44 44 74 CONECT 44 45 75 CONECT 45 46 46 CONECT 46 76 CONECT 47 48 48 52 CONECT 48 49 77 CONECT 49 50 50 78 CONECT 50 51 79 CONECT 51 52 52 CONECT 52 80 END