COMPND HMDB0015590 HETATM 1 O1 UNL 1 2.276 3.409 -0.621 1.00 0.00 O HETATM 2 C1 UNL 1 3.048 2.668 0.038 1.00 0.00 C HETATM 3 N1 UNL 1 3.950 3.128 1.049 1.00 0.00 N HETATM 4 C2 UNL 1 4.836 2.061 1.445 1.00 0.00 C HETATM 5 N2 UNL 1 4.627 1.069 0.359 1.00 0.00 N HETATM 6 C3 UNL 1 5.697 0.262 -0.050 1.00 0.00 C HETATM 7 C4 UNL 1 6.193 0.356 -1.322 1.00 0.00 C HETATM 8 C5 UNL 1 7.249 -0.451 -1.760 1.00 0.00 C HETATM 9 C6 UNL 1 7.799 -1.359 -0.885 1.00 0.00 C HETATM 10 C7 UNL 1 7.319 -1.472 0.399 1.00 0.00 C HETATM 11 C8 UNL 1 6.281 -0.671 0.810 1.00 0.00 C HETATM 12 C9 UNL 1 3.240 1.176 -0.035 1.00 0.00 C HETATM 13 C10 UNL 1 2.856 0.599 -1.329 1.00 0.00 C HETATM 14 C11 UNL 1 1.828 -0.521 -1.212 1.00 0.00 C HETATM 15 N3 UNL 1 0.616 -0.134 -0.567 1.00 0.00 N HETATM 16 C12 UNL 1 -0.114 -1.312 -0.137 1.00 0.00 C HETATM 17 C13 UNL 1 -1.408 -1.018 0.532 1.00 0.00 C HETATM 18 C14 UNL 1 -2.358 -0.260 -0.372 1.00 0.00 C HETATM 19 C15 UNL 1 -3.649 0.026 0.307 1.00 0.00 C HETATM 20 C16 UNL 1 -4.567 0.767 -0.576 1.00 0.00 C HETATM 21 C17 UNL 1 -5.393 1.738 -0.048 1.00 0.00 C HETATM 22 C18 UNL 1 -6.259 2.445 -0.852 1.00 0.00 C HETATM 23 C19 UNL 1 -6.333 2.209 -2.208 1.00 0.00 C HETATM 24 F1 UNL 1 -7.196 2.916 -2.990 1.00 0.00 F HETATM 25 C20 UNL 1 -5.503 1.237 -2.715 1.00 0.00 C HETATM 26 C21 UNL 1 -4.630 0.525 -1.912 1.00 0.00 C HETATM 27 C22 UNL 1 -4.358 -1.187 0.773 1.00 0.00 C HETATM 28 C23 UNL 1 -4.270 -2.374 0.081 1.00 0.00 C HETATM 29 C24 UNL 1 -4.954 -3.462 0.567 1.00 0.00 C HETATM 30 C25 UNL 1 -5.698 -3.343 1.716 1.00 0.00 C HETATM 31 F2 UNL 1 -6.384 -4.429 2.208 1.00 0.00 F HETATM 32 C26 UNL 1 -5.801 -2.159 2.431 1.00 0.00 C HETATM 33 C27 UNL 1 -5.111 -1.086 1.927 1.00 0.00 C HETATM 34 C28 UNL 1 0.898 0.779 0.497 1.00 0.00 C HETATM 35 C29 UNL 1 2.313 0.609 1.024 1.00 0.00 C HETATM 36 H1 UNL 1 3.956 4.096 1.434 1.00 0.00 H HETATM 37 H2 UNL 1 5.886 2.374 1.517 1.00 0.00 H HETATM 38 H3 UNL 1 4.525 1.566 2.394 1.00 0.00 H HETATM 39 H4 UNL 1 5.826 1.056 -2.068 1.00 0.00 H HETATM 40 H5 UNL 1 7.647 -0.386 -2.760 1.00 0.00 H HETATM 41 H6 UNL 1 8.628 -2.005 -1.203 1.00 0.00 H HETATM 42 H7 UNL 1 7.767 -2.186 1.056 1.00 0.00 H HETATM 43 H8 UNL 1 5.883 -0.731 1.797 1.00 0.00 H HETATM 44 H9 UNL 1 3.680 0.172 -1.923 1.00 0.00 H HETATM 45 H10 UNL 1 2.338 1.389 -1.948 1.00 0.00 H HETATM 46 H11 UNL 1 1.569 -0.789 -2.278 1.00 0.00 H HETATM 47 H12 UNL 1 2.285 -1.439 -0.790 1.00 0.00 H HETATM 48 H13 UNL 1 0.496 -1.940 0.556 1.00 0.00 H HETATM 49 H14 UNL 1 -0.306 -1.926 -1.025 1.00 0.00 H HETATM 50 H15 UNL 1 -1.904 -2.015 0.715 1.00 0.00 H HETATM 51 H16 UNL 1 -1.333 -0.561 1.538 1.00 0.00 H HETATM 52 H17 UNL 1 -1.897 0.717 -0.645 1.00 0.00 H HETATM 53 H18 UNL 1 -2.505 -0.877 -1.272 1.00 0.00 H HETATM 54 H19 UNL 1 -3.427 0.659 1.195 1.00 0.00 H HETATM 55 H20 UNL 1 -5.378 1.971 1.027 1.00 0.00 H HETATM 56 H21 UNL 1 -6.914 3.217 -0.422 1.00 0.00 H HETATM 57 H22 UNL 1 -5.543 1.031 -3.788 1.00 0.00 H HETATM 58 H23 UNL 1 -4.022 -0.220 -2.420 1.00 0.00 H HETATM 59 H24 UNL 1 -3.687 -2.476 -0.825 1.00 0.00 H HETATM 60 H25 UNL 1 -4.910 -4.433 0.042 1.00 0.00 H HETATM 61 H26 UNL 1 -6.404 -2.124 3.334 1.00 0.00 H HETATM 62 H27 UNL 1 -5.187 -0.149 2.483 1.00 0.00 H HETATM 63 H28 UNL 1 0.731 1.812 0.080 1.00 0.00 H HETATM 64 H29 UNL 1 0.237 0.717 1.371 1.00 0.00 H HETATM 65 H30 UNL 1 2.469 -0.460 1.211 1.00 0.00 H HETATM 66 H31 UNL 1 2.454 1.198 1.937 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 12 CONECT 3 4 36 CONECT 4 5 37 38 CONECT 5 6 12 CONECT 6 7 7 11 CONECT 7 8 39 CONECT 8 9 9 40 CONECT 9 10 41 CONECT 10 11 11 42 CONECT 11 43 CONECT 12 13 35 CONECT 13 14 44 45 CONECT 14 15 46 47 CONECT 15 16 34 CONECT 16 17 48 49 CONECT 17 18 50 51 CONECT 18 19 52 53 CONECT 19 20 27 54 CONECT 20 21 21 26 CONECT 21 22 55 CONECT 22 23 23 56 CONECT 23 24 25 CONECT 25 26 26 57 CONECT 26 58 CONECT 27 28 28 33 CONECT 28 29 59 CONECT 29 30 30 60 CONECT 30 31 32 CONECT 32 33 33 61 CONECT 33 62 CONECT 34 35 63 64 CONECT 35 65 66 END