COMPND HMDB0250214 HETATM 1 N1 UNL 1 -7.121 -3.615 -1.257 1.00 0.00 N HETATM 2 C1 UNL 1 -7.712 -2.400 -0.818 1.00 0.00 C HETATM 3 N2 UNL 1 -8.931 -2.446 -0.109 1.00 0.00 N HETATM 4 N3 UNL 1 -7.173 -1.268 -1.044 1.00 0.00 N HETATM 5 C2 UNL 1 -5.935 -1.033 -1.746 1.00 0.00 C HETATM 6 C3 UNL 1 -4.797 -1.566 -0.872 1.00 0.00 C HETATM 7 C4 UNL 1 -4.813 -0.824 0.420 1.00 0.00 C HETATM 8 C5 UNL 1 -3.786 -1.201 1.413 1.00 0.00 C HETATM 9 N4 UNL 1 -4.027 -0.420 2.652 1.00 0.00 N HETATM 10 C6 UNL 1 -4.052 0.999 2.654 1.00 0.00 C HETATM 11 C7 UNL 1 -5.177 1.712 2.247 1.00 0.00 C HETATM 12 C8 UNL 1 -5.222 3.089 2.222 1.00 0.00 C HETATM 13 C9 UNL 1 -4.125 3.843 2.609 1.00 0.00 C HETATM 14 N5 UNL 1 -4.141 5.262 2.592 1.00 0.00 N1+ HETATM 15 O1 UNL 1 -5.124 5.933 2.232 1.00 0.00 O HETATM 16 O2 UNL 1 -3.014 5.933 2.991 1.00 0.00 O1- HETATM 17 C10 UNL 1 -3.013 3.145 3.012 1.00 0.00 C HETATM 18 C11 UNL 1 -2.961 1.749 3.039 1.00 0.00 C HETATM 19 C12 UNL 1 -2.373 -0.954 1.124 1.00 0.00 C HETATM 20 O3 UNL 1 -1.533 -1.097 2.122 1.00 0.00 O HETATM 21 N6 UNL 1 -1.739 -0.571 -0.072 1.00 0.00 N HETATM 22 C13 UNL 1 -0.291 -0.447 -0.111 1.00 0.00 C HETATM 23 O4 UNL 1 0.335 -0.714 0.936 1.00 0.00 O HETATM 24 C14 UNL 1 0.395 -0.022 -1.352 1.00 0.00 C HETATM 25 C15 UNL 1 0.660 1.475 -1.340 1.00 0.00 C HETATM 26 C16 UNL 1 1.332 1.977 -2.538 1.00 0.00 C HETATM 27 C17 UNL 1 2.724 2.068 -2.581 1.00 0.00 C HETATM 28 C18 UNL 1 3.407 2.527 -3.685 1.00 0.00 C HETATM 29 C19 UNL 1 2.729 2.922 -4.806 1.00 0.00 C HETATM 30 C20 UNL 1 1.352 2.842 -4.784 1.00 0.00 C HETATM 31 C21 UNL 1 0.663 2.381 -3.679 1.00 0.00 C HETATM 32 N7 UNL 1 1.615 -0.776 -1.489 1.00 0.00 N HETATM 33 C22 UNL 1 2.739 -0.730 -0.631 1.00 0.00 C HETATM 34 O5 UNL 1 2.763 0.014 0.377 1.00 0.00 O HETATM 35 C23 UNL 1 3.935 -1.579 -0.915 1.00 0.00 C HETATM 36 C24 UNL 1 3.666 -3.036 -0.894 1.00 0.00 C HETATM 37 C25 UNL 1 4.057 -3.550 0.453 1.00 0.00 C HETATM 38 C26 UNL 1 4.429 -2.255 1.227 1.00 0.00 C HETATM 39 N8 UNL 1 4.926 -1.393 0.202 1.00 0.00 N HETATM 40 C27 UNL 1 6.000 -0.511 0.041 1.00 0.00 C HETATM 41 O6 UNL 1 6.043 0.072 -1.130 1.00 0.00 O HETATM 42 C28 UNL 1 7.058 -0.136 0.936 1.00 0.00 C HETATM 43 C29 UNL 1 7.218 -0.563 2.225 1.00 0.00 C HETATM 44 C30 UNL 1 8.281 -0.204 3.054 1.00 0.00 C HETATM 45 C31 UNL 1 9.239 0.628 2.573 1.00 0.00 C HETATM 46 C32 UNL 1 9.127 1.089 1.283 1.00 0.00 C HETATM 47 C33 UNL 1 8.082 0.729 0.483 1.00 0.00 C HETATM 48 H1 UNL 1 -7.173 -4.469 -0.681 1.00 0.00 H HETATM 49 H2 UNL 1 -6.638 -3.638 -2.159 1.00 0.00 H HETATM 50 H3 UNL 1 -9.178 -1.744 0.591 1.00 0.00 H HETATM 51 H4 UNL 1 -9.607 -3.223 -0.300 1.00 0.00 H HETATM 52 H5 UNL 1 -5.802 0.038 -1.904 1.00 0.00 H HETATM 53 H6 UNL 1 -5.946 -1.609 -2.715 1.00 0.00 H HETATM 54 H7 UNL 1 -5.097 -2.640 -0.596 1.00 0.00 H HETATM 55 H8 UNL 1 -3.891 -1.583 -1.447 1.00 0.00 H HETATM 56 H9 UNL 1 -5.836 -0.971 0.857 1.00 0.00 H HETATM 57 H10 UNL 1 -4.678 0.282 0.208 1.00 0.00 H HETATM 58 H11 UNL 1 -3.854 -2.301 1.690 1.00 0.00 H HETATM 59 H12 UNL 1 -4.178 -0.979 3.513 1.00 0.00 H HETATM 60 H13 UNL 1 -6.036 1.127 1.951 1.00 0.00 H HETATM 61 H14 UNL 1 -6.113 3.644 1.900 1.00 0.00 H HETATM 62 H15 UNL 1 -2.147 3.715 3.316 1.00 0.00 H HETATM 63 H16 UNL 1 -2.059 1.238 3.372 1.00 0.00 H HETATM 64 H17 UNL 1 -2.185 -0.356 -0.978 1.00 0.00 H HETATM 65 H18 UNL 1 -0.303 -0.234 -2.208 1.00 0.00 H HETATM 66 H19 UNL 1 -0.259 2.034 -1.055 1.00 0.00 H HETATM 67 H20 UNL 1 1.356 1.655 -0.470 1.00 0.00 H HETATM 68 H21 UNL 1 3.342 1.788 -1.739 1.00 0.00 H HETATM 69 H22 UNL 1 4.500 2.573 -3.662 1.00 0.00 H HETATM 70 H23 UNL 1 3.293 3.281 -5.667 1.00 0.00 H HETATM 71 H24 UNL 1 0.848 3.168 -5.689 1.00 0.00 H HETATM 72 H25 UNL 1 -0.412 2.323 -3.676 1.00 0.00 H HETATM 73 H26 UNL 1 1.729 -1.456 -2.316 1.00 0.00 H HETATM 74 H27 UNL 1 4.356 -1.203 -1.858 1.00 0.00 H HETATM 75 H28 UNL 1 4.287 -3.561 -1.671 1.00 0.00 H HETATM 76 H29 UNL 1 2.573 -3.269 -1.094 1.00 0.00 H HETATM 77 H30 UNL 1 4.909 -4.252 0.427 1.00 0.00 H HETATM 78 H31 UNL 1 3.225 -4.019 0.976 1.00 0.00 H HETATM 79 H32 UNL 1 3.428 -1.874 1.602 1.00 0.00 H HETATM 80 H33 UNL 1 5.078 -2.566 2.017 1.00 0.00 H HETATM 81 H34 UNL 1 6.474 -1.209 2.655 1.00 0.00 H HETATM 82 H35 UNL 1 8.328 -0.586 4.057 1.00 0.00 H HETATM 83 H36 UNL 1 10.105 0.941 3.182 1.00 0.00 H HETATM 84 H37 UNL 1 9.866 1.764 0.838 1.00 0.00 H HETATM 85 H38 UNL 1 7.977 1.093 -0.533 1.00 0.00 H CONECT 1 2 48 49 CONECT 2 3 4 4 CONECT 3 50 51 CONECT 4 5 CONECT 5 6 52 53 CONECT 6 7 54 55 CONECT 7 8 56 57 CONECT 8 9 19 58 CONECT 9 10 59 CONECT 10 11 11 18 CONECT 11 12 60 CONECT 12 13 13 61 CONECT 13 14 17 CONECT 14 15 15 16 CONECT 17 18 18 62 CONECT 18 63 CONECT 19 20 20 21 CONECT 21 22 64 CONECT 22 23 23 24 CONECT 24 25 32 65 CONECT 25 26 66 67 CONECT 26 27 27 31 CONECT 27 28 68 CONECT 28 29 29 69 CONECT 29 30 70 CONECT 30 31 31 71 CONECT 31 72 CONECT 32 33 73 CONECT 33 34 34 35 CONECT 35 36 39 74 CONECT 36 37 75 76 CONECT 37 38 77 78 CONECT 38 39 79 80 CONECT 39 40 CONECT 40 41 41 42 CONECT 42 43 43 47 CONECT 43 44 81 CONECT 44 45 45 82 CONECT 45 46 83 CONECT 46 47 47 84 CONECT 47 85 END