COMPND HMDB0001038 HETATM 1 C1 UNL 1 -2.343 1.229 -4.055 1.00 0.00 C HETATM 2 C2 UNL 1 -2.506 0.796 -2.592 1.00 0.00 C HETATM 3 C3 UNL 1 -2.288 -0.645 -2.392 1.00 0.00 C HETATM 4 C4 UNL 1 -3.196 -1.526 -3.155 1.00 0.00 C HETATM 5 C5 UNL 1 -2.148 -1.101 -0.951 1.00 0.00 C HETATM 6 N1 UNL 1 -3.228 -0.788 -0.093 1.00 0.00 N HETATM 7 C6 UNL 1 -4.595 -0.875 -0.143 1.00 0.00 C HETATM 8 O1 UNL 1 -5.238 -1.297 -1.104 1.00 0.00 O HETATM 9 C7 UNL 1 -5.394 -0.415 1.059 1.00 0.00 C HETATM 10 C8 UNL 1 -6.135 -1.543 1.698 1.00 0.00 C HETATM 11 C9 UNL 1 -5.240 -2.608 2.165 1.00 0.00 C HETATM 12 C10 UNL 1 -4.684 -2.603 3.414 1.00 0.00 C HETATM 13 C11 UNL 1 -3.855 -3.632 3.857 1.00 0.00 C HETATM 14 C12 UNL 1 -3.605 -4.680 2.978 1.00 0.00 C HETATM 15 O2 UNL 1 -2.778 -5.722 3.400 1.00 0.00 O HETATM 16 C13 UNL 1 -4.149 -4.704 1.725 1.00 0.00 C HETATM 17 C14 UNL 1 -4.968 -3.669 1.314 1.00 0.00 C HETATM 18 N2 UNL 1 -6.428 0.494 0.496 1.00 0.00 N HETATM 19 C15 UNL 1 -6.271 1.869 0.706 1.00 0.00 C HETATM 20 O3 UNL 1 -5.243 2.287 1.376 1.00 0.00 O HETATM 21 C16 UNL 1 -7.170 2.917 0.238 1.00 0.00 C HETATM 22 N3 UNL 1 -6.808 4.211 0.851 1.00 0.00 N HETATM 23 C17 UNL 1 -6.986 3.127 -1.272 1.00 0.00 C HETATM 24 C18 UNL 1 -7.900 4.243 -1.747 1.00 0.00 C HETATM 25 C19 UNL 1 -7.450 1.863 -1.986 1.00 0.00 C HETATM 26 C20 UNL 1 -0.862 -0.778 -0.337 1.00 0.00 C HETATM 27 O4 UNL 1 -0.935 -0.283 0.850 1.00 0.00 O HETATM 28 N4 UNL 1 0.396 -0.942 -0.893 1.00 0.00 N HETATM 29 C21 UNL 1 1.648 -0.583 -0.255 1.00 0.00 C HETATM 30 C22 UNL 1 1.578 0.637 0.631 1.00 0.00 C HETATM 31 C23 UNL 1 1.200 1.835 -0.160 1.00 0.00 C HETATM 32 C24 UNL 1 2.152 2.580 -0.884 1.00 0.00 C HETATM 33 N5 UNL 1 1.552 3.623 -1.476 1.00 0.00 N HETATM 34 C25 UNL 1 0.257 3.550 -1.143 1.00 0.00 C HETATM 35 N6 UNL 1 0.056 2.457 -0.340 1.00 0.00 N HETATM 36 C26 UNL 1 2.376 -1.733 0.235 1.00 0.00 C HETATM 37 O5 UNL 1 1.795 -2.903 -0.013 1.00 0.00 O HETATM 38 N7 UNL 1 3.601 -1.851 0.933 1.00 0.00 N HETATM 39 C27 UNL 1 4.077 -3.241 1.254 1.00 0.00 C HETATM 40 C28 UNL 1 5.581 -3.065 1.250 1.00 0.00 C HETATM 41 C29 UNL 1 5.678 -1.781 2.032 1.00 0.00 C HETATM 42 C30 UNL 1 4.545 -0.952 1.473 1.00 0.00 C HETATM 43 C31 UNL 1 5.192 0.011 0.537 1.00 0.00 C HETATM 44 O6 UNL 1 4.955 0.079 -0.691 1.00 0.00 O HETATM 45 N8 UNL 1 6.136 0.907 1.097 1.00 0.00 N HETATM 46 C32 UNL 1 6.851 1.891 0.380 1.00 0.00 C HETATM 47 C33 UNL 1 7.453 1.425 -0.919 1.00 0.00 C HETATM 48 C34 UNL 1 8.439 0.357 -0.664 1.00 0.00 C HETATM 49 C35 UNL 1 9.748 0.762 -0.355 1.00 0.00 C HETATM 50 C36 UNL 1 10.691 -0.206 -0.141 1.00 0.00 C HETATM 51 C37 UNL 1 10.434 -1.545 -0.211 1.00 0.00 C HETATM 52 C38 UNL 1 9.162 -1.941 -0.509 1.00 0.00 C HETATM 53 C39 UNL 1 8.178 -0.977 -0.733 1.00 0.00 C HETATM 54 C40 UNL 1 6.162 3.185 0.266 1.00 0.00 C HETATM 55 O7 UNL 1 5.049 3.364 0.774 1.00 0.00 O HETATM 56 O8 UNL 1 6.785 4.221 -0.427 1.00 0.00 O HETATM 57 H1 UNL 1 -1.301 1.083 -4.382 1.00 0.00 H HETATM 58 H2 UNL 1 -2.967 0.584 -4.717 1.00 0.00 H HETATM 59 H3 UNL 1 -2.643 2.290 -4.170 1.00 0.00 H HETATM 60 H4 UNL 1 -3.595 1.047 -2.376 1.00 0.00 H HETATM 61 H5 UNL 1 -1.950 1.460 -1.934 1.00 0.00 H HETATM 62 H6 UNL 1 -1.233 -0.866 -2.804 1.00 0.00 H HETATM 63 H7 UNL 1 -2.671 -1.863 -4.118 1.00 0.00 H HETATM 64 H8 UNL 1 -3.425 -2.488 -2.635 1.00 0.00 H HETATM 65 H9 UNL 1 -4.105 -1.025 -3.559 1.00 0.00 H HETATM 66 H10 UNL 1 -2.204 -2.236 -1.085 1.00 0.00 H HETATM 67 H11 UNL 1 -2.853 -0.369 0.866 1.00 0.00 H HETATM 68 H12 UNL 1 -4.749 0.146 1.709 1.00 0.00 H HETATM 69 H13 UNL 1 -6.717 -1.154 2.577 1.00 0.00 H HETATM 70 H14 UNL 1 -6.909 -1.982 1.021 1.00 0.00 H HETATM 71 H15 UNL 1 -4.863 -1.809 4.107 1.00 0.00 H HETATM 72 H16 UNL 1 -3.423 -3.632 4.832 1.00 0.00 H HETATM 73 H17 UNL 1 -2.344 -5.771 4.298 1.00 0.00 H HETATM 74 H18 UNL 1 -3.959 -5.523 1.033 1.00 0.00 H HETATM 75 H19 UNL 1 -5.377 -3.728 0.333 1.00 0.00 H HETATM 76 H20 UNL 1 -7.203 0.067 -0.007 1.00 0.00 H HETATM 77 H21 UNL 1 -8.221 2.672 0.453 1.00 0.00 H HETATM 78 H22 UNL 1 -6.431 3.952 1.797 1.00 0.00 H HETATM 79 H23 UNL 1 -6.018 4.596 0.283 1.00 0.00 H HETATM 80 H24 UNL 1 -5.943 3.375 -1.466 1.00 0.00 H HETATM 81 H25 UNL 1 -7.293 5.133 -2.071 1.00 0.00 H HETATM 82 H26 UNL 1 -8.518 3.913 -2.588 1.00 0.00 H HETATM 83 H27 UNL 1 -8.565 4.624 -0.948 1.00 0.00 H HETATM 84 H28 UNL 1 -6.647 1.111 -2.046 1.00 0.00 H HETATM 85 H29 UNL 1 -7.715 2.173 -3.041 1.00 0.00 H HETATM 86 H30 UNL 1 -8.366 1.475 -1.503 1.00 0.00 H HETATM 87 H31 UNL 1 0.472 -1.365 -1.844 1.00 0.00 H HETATM 88 H32 UNL 1 2.324 -0.152 -1.119 1.00 0.00 H HETATM 89 H33 UNL 1 0.998 0.507 1.553 1.00 0.00 H HETATM 90 H34 UNL 1 2.631 0.815 1.013 1.00 0.00 H HETATM 91 H35 UNL 1 3.195 2.326 -0.937 1.00 0.00 H HETATM 92 H36 UNL 1 -0.489 4.247 -1.465 1.00 0.00 H HETATM 93 H37 UNL 1 -0.897 2.210 0.052 1.00 0.00 H HETATM 94 H38 UNL 1 3.745 -3.544 2.246 1.00 0.00 H HETATM 95 H39 UNL 1 3.734 -3.912 0.483 1.00 0.00 H HETATM 96 H40 UNL 1 5.983 -2.937 0.247 1.00 0.00 H HETATM 97 H41 UNL 1 6.098 -3.911 1.723 1.00 0.00 H HETATM 98 H42 UNL 1 6.664 -1.285 1.897 1.00 0.00 H HETATM 99 H43 UNL 1 5.464 -1.948 3.123 1.00 0.00 H HETATM 100 H44 UNL 1 4.066 -0.376 2.330 1.00 0.00 H HETATM 101 H45 UNL 1 6.310 0.837 2.141 1.00 0.00 H HETATM 102 H46 UNL 1 7.804 2.087 1.024 1.00 0.00 H HETATM 103 H47 UNL 1 8.011 2.336 -1.318 1.00 0.00 H HETATM 104 H48 UNL 1 6.734 1.126 -1.687 1.00 0.00 H HETATM 105 H49 UNL 1 9.974 1.813 -0.297 1.00 0.00 H HETATM 106 H50 UNL 1 11.715 0.120 0.097 1.00 0.00 H HETATM 107 H51 UNL 1 11.214 -2.289 -0.032 1.00 0.00 H HETATM 108 H52 UNL 1 8.882 -2.978 -0.578 1.00 0.00 H HETATM 109 H53 UNL 1 7.181 -1.328 -0.992 1.00 0.00 H HETATM 110 H54 UNL 1 7.070 5.018 0.155 1.00 0.00 H CONECT 1 2 57 58 59 CONECT 2 3 60 61 CONECT 3 4 5 62 CONECT 4 63 64 65 CONECT 5 6 26 66 CONECT 6 7 67 CONECT 7 8 8 9 CONECT 9 10 18 68 CONECT 10 11 69 70 CONECT 11 12 12 17 CONECT 12 13 71 CONECT 13 14 14 72 CONECT 14 15 16 CONECT 15 73 CONECT 16 17 17 74 CONECT 17 75 CONECT 18 19 76 CONECT 19 20 20 21 CONECT 21 22 23 77 CONECT 22 78 79 CONECT 23 24 25 80 CONECT 24 81 82 83 CONECT 25 84 85 86 CONECT 26 27 27 28 CONECT 28 29 87 CONECT 29 30 36 88 CONECT 30 31 89 90 CONECT 31 32 32 35 CONECT 32 33 91 CONECT 33 34 34 CONECT 34 35 92 CONECT 35 93 CONECT 36 37 37 38 CONECT 38 39 42 CONECT 39 40 94 95 CONECT 40 41 96 97 CONECT 41 42 98 99 CONECT 42 43 100 CONECT 43 44 44 45 CONECT 45 46 101 CONECT 46 47 54 102 CONECT 47 48 103 104 CONECT 48 49 49 53 CONECT 49 50 105 CONECT 50 51 51 106 CONECT 51 52 107 CONECT 52 53 53 108 CONECT 53 109 CONECT 54 55 55 56 CONECT 56 110 END