COMPND HMDB0003325 HETATM 1 C1 UNL 1 3.960 8.734 4.236 1.00 0.00 C HETATM 2 C2 UNL 1 3.253 7.773 4.776 1.00 0.00 C HETATM 3 C3 UNL 1 2.957 6.517 4.109 1.00 0.00 C HETATM 4 C4 UNL 1 2.249 5.542 4.643 1.00 0.00 C HETATM 5 C5 UNL 1 1.631 5.555 6.020 1.00 0.00 C HETATM 6 C6 UNL 1 2.156 4.438 3.669 1.00 0.00 C HETATM 7 C7 UNL 1 1.491 3.351 3.914 1.00 0.00 C HETATM 8 C8 UNL 1 1.409 2.259 2.939 1.00 0.00 C HETATM 9 N1 UNL 1 0.266 1.694 2.525 1.00 0.00 N HETATM 10 C9 UNL 1 0.489 0.673 1.650 1.00 0.00 C HETATM 11 C10 UNL 1 -0.633 -0.110 1.012 1.00 0.00 C HETATM 12 C11 UNL 1 -0.954 0.463 -0.310 1.00 0.00 C HETATM 13 N2 UNL 1 -0.404 1.571 -0.831 1.00 0.00 N HETATM 14 C12 UNL 1 -0.940 1.799 -2.060 1.00 0.00 C HETATM 15 C13 UNL 1 -0.533 2.894 -2.959 1.00 0.00 C HETATM 16 C14 UNL 1 -1.404 3.760 -3.438 1.00 0.00 C HETATM 17 N3 UNL 1 -2.817 3.730 -3.130 1.00 0.00 N HETATM 18 C15 UNL 1 -3.375 4.795 -3.865 1.00 0.00 C HETATM 19 O1 UNL 1 -4.620 5.099 -3.857 1.00 0.00 O HETATM 20 C16 UNL 1 -2.359 5.487 -4.617 1.00 0.00 C HETATM 21 C17 UNL 1 -2.531 6.671 -5.522 1.00 0.00 C HETATM 22 C18 UNL 1 -1.181 4.861 -4.355 1.00 0.00 C HETATM 23 C19 UNL 1 0.063 5.305 -4.952 1.00 0.00 C HETATM 24 C20 UNL 1 1.264 4.859 -4.834 1.00 0.00 C HETATM 25 C21 UNL 1 -1.844 0.812 -2.313 1.00 0.00 C HETATM 26 C22 UNL 1 -2.682 0.592 -3.550 1.00 0.00 C HETATM 27 C23 UNL 1 -1.859 -0.041 -1.203 1.00 0.00 C HETATM 28 C24 UNL 1 -2.736 -1.235 -1.110 1.00 0.00 C HETATM 29 C25 UNL 1 -3.922 -0.967 -0.217 1.00 0.00 C HETATM 30 C26 UNL 1 -4.800 -2.163 -0.119 1.00 0.00 C HETATM 31 O2 UNL 1 -5.283 -2.691 -1.153 1.00 0.00 O HETATM 32 O3 UNL 1 -5.119 -2.740 1.102 1.00 0.00 O HETATM 33 C27 UNL 1 -5.939 -3.860 1.276 1.00 0.00 C HETATM 34 O4 UNL 1 -7.003 -3.646 2.116 1.00 0.00 O HETATM 35 C28 UNL 1 -7.944 -4.653 1.922 1.00 0.00 C HETATM 36 C29 UNL 1 -9.049 -4.569 2.907 1.00 0.00 C HETATM 37 O5 UNL 1 -9.095 -3.690 3.799 1.00 0.00 O HETATM 38 O6 UNL 1 -10.070 -5.495 2.843 1.00 0.00 O HETATM 39 C30 UNL 1 -7.316 -6.024 2.060 1.00 0.00 C HETATM 40 O7 UNL 1 -7.135 -6.593 0.794 1.00 0.00 O HETATM 41 C31 UNL 1 -5.955 -5.901 2.697 1.00 0.00 C HETATM 42 O8 UNL 1 -6.049 -5.296 3.957 1.00 0.00 O HETATM 43 C32 UNL 1 -5.101 -5.027 1.832 1.00 0.00 C HETATM 44 O9 UNL 1 -4.528 -5.684 0.762 1.00 0.00 O HETATM 45 C33 UNL 1 1.840 0.581 1.497 1.00 0.00 C HETATM 46 C34 UNL 1 2.591 -0.383 0.680 1.00 0.00 C HETATM 47 C35 UNL 1 2.645 -0.146 -0.779 1.00 0.00 C HETATM 48 C36 UNL 1 3.484 -1.176 -1.485 1.00 0.00 C HETATM 49 O10 UNL 1 3.584 -1.147 -2.739 1.00 0.00 O HETATM 50 O11 UNL 1 4.170 -2.180 -0.825 1.00 0.00 O HETATM 51 C37 UNL 1 4.941 -3.110 -1.596 1.00 0.00 C HETATM 52 O12 UNL 1 4.593 -4.424 -1.304 1.00 0.00 O HETATM 53 C38 UNL 1 5.143 -5.264 -2.254 1.00 0.00 C HETATM 54 C39 UNL 1 5.128 -6.661 -1.748 1.00 0.00 C HETATM 55 O13 UNL 1 5.579 -7.616 -2.448 1.00 0.00 O HETATM 56 O14 UNL 1 4.626 -6.995 -0.491 1.00 0.00 O HETATM 57 C40 UNL 1 6.554 -4.905 -2.619 1.00 0.00 C HETATM 58 O15 UNL 1 6.617 -4.249 -3.863 1.00 0.00 O HETATM 59 C41 UNL 1 7.262 -4.059 -1.609 1.00 0.00 C HETATM 60 O16 UNL 1 7.598 -4.807 -0.493 1.00 0.00 O HETATM 61 C42 UNL 1 6.379 -2.918 -1.150 1.00 0.00 C HETATM 62 O17 UNL 1 6.792 -1.699 -1.713 1.00 0.00 O HETATM 63 C43 UNL 1 2.417 1.582 2.312 1.00 0.00 C HETATM 64 C44 UNL 1 3.894 1.760 2.425 1.00 0.00 C HETATM 65 N4 UNL 1 2.854 4.801 2.497 1.00 0.00 N HETATM 66 C45 UNL 1 3.377 6.122 2.748 1.00 0.00 C HETATM 67 O18 UNL 1 4.061 6.795 1.943 1.00 0.00 O HETATM 68 H1 UNL 1 4.389 8.683 3.245 1.00 0.00 H HETATM 69 H2 UNL 1 4.167 9.670 4.765 1.00 0.00 H HETATM 70 H3 UNL 1 2.873 7.932 5.773 1.00 0.00 H HETATM 71 H4 UNL 1 0.650 5.016 5.911 1.00 0.00 H HETATM 72 H5 UNL 1 1.387 6.575 6.348 1.00 0.00 H HETATM 73 H6 UNL 1 2.219 4.964 6.730 1.00 0.00 H HETATM 74 H7 UNL 1 0.964 3.235 4.888 1.00 0.00 H HETATM 75 H8 UNL 1 -0.700 2.000 2.838 1.00 0.00 H HETATM 76 H9 UNL 1 -1.514 -0.027 1.656 1.00 0.00 H HETATM 77 H10 UNL 1 -0.297 -1.164 0.949 1.00 0.00 H HETATM 78 H11 UNL 1 0.322 2.152 -0.347 1.00 0.00 H HETATM 79 H12 UNL 1 0.490 2.958 -3.207 1.00 0.00 H HETATM 80 H13 UNL 1 -3.281 3.056 -2.480 1.00 0.00 H HETATM 81 H14 UNL 1 -1.967 6.387 -6.454 1.00 0.00 H HETATM 82 H15 UNL 1 -2.067 7.586 -5.129 1.00 0.00 H HETATM 83 H16 UNL 1 -3.584 6.760 -5.778 1.00 0.00 H HETATM 84 H17 UNL 1 0.002 6.197 -5.653 1.00 0.00 H HETATM 85 H18 UNL 1 1.677 4.064 -4.283 1.00 0.00 H HETATM 86 H19 UNL 1 2.102 5.383 -5.415 1.00 0.00 H HETATM 87 H20 UNL 1 -3.727 0.862 -3.386 1.00 0.00 H HETATM 88 H21 UNL 1 -2.194 1.126 -4.385 1.00 0.00 H HETATM 89 H22 UNL 1 -2.668 -0.485 -3.833 1.00 0.00 H HETATM 90 H23 UNL 1 -2.208 -2.114 -0.664 1.00 0.00 H HETATM 91 H24 UNL 1 -3.122 -1.500 -2.111 1.00 0.00 H HETATM 92 H25 UNL 1 -4.493 -0.068 -0.541 1.00 0.00 H HETATM 93 H26 UNL 1 -3.556 -0.761 0.802 1.00 0.00 H HETATM 94 H27 UNL 1 -6.321 -4.181 0.283 1.00 0.00 H HETATM 95 H28 UNL 1 -8.316 -4.530 0.885 1.00 0.00 H HETATM 96 H29 UNL 1 -10.978 -5.400 3.283 1.00 0.00 H HETATM 97 H30 UNL 1 -7.924 -6.684 2.707 1.00 0.00 H HETATM 98 H31 UNL 1 -7.892 -6.368 0.189 1.00 0.00 H HETATM 99 H32 UNL 1 -5.484 -6.909 2.756 1.00 0.00 H HETATM 100 H33 UNL 1 -5.172 -4.945 4.249 1.00 0.00 H HETATM 101 H34 UNL 1 -4.296 -4.560 2.422 1.00 0.00 H HETATM 102 H35 UNL 1 -4.366 -5.013 0.046 1.00 0.00 H HETATM 103 H36 UNL 1 2.073 -1.378 0.829 1.00 0.00 H HETATM 104 H37 UNL 1 3.651 -0.461 1.062 1.00 0.00 H HETATM 105 H38 UNL 1 1.669 -0.057 -1.286 1.00 0.00 H HETATM 106 H39 UNL 1 3.181 0.836 -0.946 1.00 0.00 H HETATM 107 H40 UNL 1 4.861 -2.870 -2.680 1.00 0.00 H HETATM 108 H41 UNL 1 4.447 -5.245 -3.133 1.00 0.00 H HETATM 109 H42 UNL 1 3.709 -7.457 -0.488 1.00 0.00 H HETATM 110 H43 UNL 1 7.172 -5.833 -2.751 1.00 0.00 H HETATM 111 H44 UNL 1 7.427 -3.651 -3.914 1.00 0.00 H HETATM 112 H45 UNL 1 8.149 -3.607 -2.100 1.00 0.00 H HETATM 113 H46 UNL 1 7.056 -4.565 0.287 1.00 0.00 H HETATM 114 H47 UNL 1 6.373 -2.803 -0.046 1.00 0.00 H HETATM 115 H48 UNL 1 7.190 -1.123 -1.023 1.00 0.00 H HETATM 116 H49 UNL 1 4.277 2.239 1.495 1.00 0.00 H HETATM 117 H50 UNL 1 4.157 2.324 3.347 1.00 0.00 H HETATM 118 H51 UNL 1 4.402 0.770 2.501 1.00 0.00 H HETATM 119 H52 UNL 1 2.954 4.240 1.632 1.00 0.00 H CONECT 1 2 2 68 69 CONECT 2 3 70 CONECT 3 4 4 66 CONECT 4 5 6 CONECT 5 71 72 73 CONECT 6 7 7 65 CONECT 7 8 74 CONECT 8 9 63 63 CONECT 9 10 75 CONECT 10 11 45 45 CONECT 11 12 76 77 CONECT 12 13 27 27 CONECT 13 14 78 CONECT 14 15 25 25 CONECT 15 16 16 79 CONECT 16 17 22 CONECT 17 18 80 CONECT 18 19 19 20 CONECT 20 21 22 22 CONECT 21 81 82 83 CONECT 22 23 CONECT 23 24 24 84 CONECT 24 85 86 CONECT 25 26 27 CONECT 26 87 88 89 CONECT 27 28 CONECT 28 29 90 91 CONECT 29 30 92 93 CONECT 30 31 31 32 CONECT 32 33 CONECT 33 34 43 94 CONECT 34 35 CONECT 35 36 39 95 CONECT 36 37 37 38 CONECT 38 96 CONECT 39 40 41 97 CONECT 40 98 CONECT 41 42 43 99 CONECT 42 100 CONECT 43 44 101 CONECT 44 102 CONECT 45 46 63 CONECT 46 47 103 104 CONECT 47 48 105 106 CONECT 48 49 49 50 CONECT 50 51 CONECT 51 52 61 107 CONECT 52 53 CONECT 53 54 57 108 CONECT 54 55 55 56 CONECT 56 109 CONECT 57 58 59 110 CONECT 58 111 CONECT 59 60 61 112 CONECT 60 113 CONECT 61 62 114 CONECT 62 115 CONECT 63 64 CONECT 64 116 117 118 CONECT 65 66 119 CONECT 66 67 67 END