COMPND HMDB0001902 HETATM 1 N1 UNL 1 11.216 5.238 1.278 1.00 0.00 N HETATM 2 C1 UNL 1 10.922 3.965 0.700 1.00 0.00 C HETATM 3 N2 UNL 1 11.878 3.326 -0.045 1.00 0.00 N HETATM 4 C2 UNL 1 11.667 2.076 -0.597 1.00 0.00 C HETATM 5 O1 UNL 1 12.569 1.567 -1.278 1.00 0.00 O HETATM 6 C3 UNL 1 10.453 1.506 -0.352 1.00 0.00 C HETATM 7 N3 UNL 1 10.209 0.233 -0.842 1.00 0.00 N HETATM 8 C4 UNL 1 9.036 -0.394 -0.590 1.00 0.00 C HETATM 9 C5 UNL 1 8.909 -1.813 -1.093 1.00 0.00 C HETATM 10 N4 UNL 1 7.674 -2.088 -1.738 1.00 0.00 N HETATM 11 C6 UNL 1 6.413 -2.101 -1.155 1.00 0.00 C HETATM 12 C7 UNL 1 5.245 -1.703 -1.764 1.00 0.00 C HETATM 13 C8 UNL 1 4.037 -1.742 -1.153 1.00 0.00 C HETATM 14 C9 UNL 1 3.918 -2.203 0.179 1.00 0.00 C HETATM 15 C10 UNL 1 2.619 -2.327 0.667 1.00 0.00 C HETATM 16 O2 UNL 1 1.815 -3.021 -0.014 1.00 0.00 O HETATM 17 N5 UNL 1 2.126 -1.691 1.896 1.00 0.00 N HETATM 18 C11 UNL 1 0.678 -2.087 2.079 1.00 0.00 C HETATM 19 C12 UNL 1 -0.035 -0.946 1.310 1.00 0.00 C HETATM 20 C13 UNL 1 -1.486 -1.469 1.238 1.00 0.00 C HETATM 21 C14 UNL 1 -2.394 -0.583 0.573 1.00 0.00 C HETATM 22 O3 UNL 1 -2.585 0.591 1.108 1.00 0.00 O HETATM 23 N6 UNL 1 -3.138 -0.962 -0.630 1.00 0.00 N HETATM 24 C15 UNL 1 -4.132 -0.595 -1.456 1.00 0.00 C HETATM 25 C16 UNL 1 -5.163 -0.216 -2.304 1.00 0.00 C HETATM 26 C17 UNL 1 -6.371 -1.241 -2.323 1.00 0.00 C HETATM 27 C18 UNL 1 -7.609 -0.491 -1.958 1.00 0.00 C HETATM 28 O4 UNL 1 -8.004 0.393 -2.803 1.00 0.00 O HETATM 29 N7 UNL 1 -8.270 -0.720 -0.780 1.00 0.00 N HETATM 30 C19 UNL 1 -9.436 -0.013 -0.228 1.00 0.00 C HETATM 31 C20 UNL 1 -8.966 1.443 -0.076 1.00 0.00 C HETATM 32 C21 UNL 1 -9.969 2.326 0.595 1.00 0.00 C HETATM 33 C22 UNL 1 -9.458 3.704 0.745 1.00 0.00 C HETATM 34 O5 UNL 1 -10.105 4.643 1.219 1.00 0.00 O HETATM 35 O6 UNL 1 -8.138 3.992 0.317 1.00 0.00 O HETATM 36 C23 UNL 1 -10.531 -0.200 -1.155 1.00 0.00 C HETATM 37 O7 UNL 1 -10.715 -1.217 -1.858 1.00 0.00 O HETATM 38 O8 UNL 1 -11.447 0.821 -1.284 1.00 0.00 O HETATM 39 C24 UNL 1 -4.917 0.204 -0.036 1.00 0.00 C HETATM 40 O9 UNL 1 -4.879 -0.659 0.864 1.00 0.00 O HETATM 41 O10 UNL 1 -5.254 1.393 -0.378 1.00 0.00 O HETATM 42 C25 UNL 1 0.399 -1.960 3.535 1.00 0.00 C HETATM 43 O11 UNL 1 1.324 -1.415 4.286 1.00 0.00 O HETATM 44 O12 UNL 1 -0.739 -2.377 4.193 1.00 0.00 O HETATM 45 C26 UNL 1 5.061 -2.604 0.816 1.00 0.00 C HETATM 46 C27 UNL 1 6.231 -2.542 0.157 1.00 0.00 C HETATM 47 C28 UNL 1 8.097 0.218 0.145 1.00 0.00 C HETATM 48 N8 UNL 1 8.313 1.499 0.650 1.00 0.00 N HETATM 49 C29 UNL 1 9.497 2.112 0.387 1.00 0.00 C HETATM 50 N9 UNL 1 9.743 3.376 0.924 1.00 0.00 N HETATM 51 H1 UNL 1 11.794 5.964 0.772 1.00 0.00 H HETATM 52 H2 UNL 1 10.879 5.504 2.190 1.00 0.00 H HETATM 53 H3 UNL 1 8.928 -2.531 -0.183 1.00 0.00 H HETATM 54 H4 UNL 1 9.788 -2.152 -1.663 1.00 0.00 H HETATM 55 H5 UNL 1 7.689 -2.244 -2.798 1.00 0.00 H HETATM 56 H6 UNL 1 5.344 -1.379 -2.797 1.00 0.00 H HETATM 57 H7 UNL 1 3.153 -1.382 -1.642 1.00 0.00 H HETATM 58 H8 UNL 1 2.597 -1.161 2.484 1.00 0.00 H HETATM 59 H9 UNL 1 0.482 -3.018 1.607 1.00 0.00 H HETATM 60 H10 UNL 1 -0.008 -0.044 1.938 1.00 0.00 H HETATM 61 H11 UNL 1 0.345 -0.696 0.359 1.00 0.00 H HETATM 62 H12 UNL 1 -1.770 -1.424 2.381 1.00 0.00 H HETATM 63 H13 UNL 1 -1.554 -2.537 1.042 1.00 0.00 H HETATM 64 H14 UNL 1 -2.731 0.440 -0.980 1.00 0.00 H HETATM 65 H15 UNL 1 -4.784 -1.735 -1.024 1.00 0.00 H HETATM 66 H16 UNL 1 -4.879 0.057 -3.379 1.00 0.00 H HETATM 67 H17 UNL 1 -5.754 0.746 -2.029 1.00 0.00 H HETATM 68 H18 UNL 1 -6.104 -2.096 -1.720 1.00 0.00 H HETATM 69 H19 UNL 1 -6.497 -1.542 -3.392 1.00 0.00 H HETATM 70 H20 UNL 1 -7.892 -1.517 -0.137 1.00 0.00 H HETATM 71 H21 UNL 1 -9.667 -0.404 0.749 1.00 0.00 H HETATM 72 H22 UNL 1 -8.745 1.863 -1.105 1.00 0.00 H HETATM 73 H23 UNL 1 -8.030 1.409 0.527 1.00 0.00 H HETATM 74 H24 UNL 1 -10.151 1.953 1.654 1.00 0.00 H HETATM 75 H25 UNL 1 -10.932 2.361 0.050 1.00 0.00 H HETATM 76 H26 UNL 1 -7.892 4.936 0.054 1.00 0.00 H HETATM 77 H27 UNL 1 -12.386 0.704 -1.514 1.00 0.00 H HETATM 78 H28 UNL 1 -4.569 2.002 -0.874 1.00 0.00 H HETATM 79 H29 UNL 1 -1.241 -3.182 3.815 1.00 0.00 H HETATM 80 H30 UNL 1 4.953 -2.928 1.865 1.00 0.00 H HETATM 81 H31 UNL 1 7.162 -2.850 0.669 1.00 0.00 H HETATM 82 H32 UNL 1 7.147 -0.201 0.351 1.00 0.00 H HETATM 83 H33 UNL 1 9.013 3.833 1.460 1.00 0.00 H CONECT 1 2 51 52 CONECT 2 3 3 50 CONECT 3 4 CONECT 4 5 5 6 CONECT 6 7 7 49 CONECT 7 8 CONECT 8 9 47 47 CONECT 9 10 53 54 CONECT 10 11 55 CONECT 11 12 12 46 CONECT 12 13 56 CONECT 13 14 14 57 CONECT 14 15 45 CONECT 15 16 16 17 CONECT 17 18 58 CONECT 18 19 42 59 CONECT 19 20 60 61 CONECT 20 21 62 63 CONECT 21 22 22 23 CONECT 23 24 64 CONECT 24 25 39 65 CONECT 25 26 66 67 CONECT 26 27 68 69 CONECT 27 28 28 29 CONECT 29 30 70 CONECT 30 31 36 71 CONECT 31 32 72 73 CONECT 32 33 74 75 CONECT 33 34 34 35 CONECT 35 76 CONECT 36 37 37 38 CONECT 38 77 CONECT 39 40 40 41 CONECT 41 78 CONECT 42 43 43 44 CONECT 44 79 CONECT 45 46 46 80 CONECT 46 81 CONECT 47 48 82 CONECT 48 49 49 CONECT 49 50 CONECT 50 83 END