COMPND HMDB0288393 HETATM 1 C1 UNL 1 7.987 6.316 -3.633 1.00 0.00 C HETATM 2 C2 UNL 1 8.834 5.101 -3.254 1.00 0.00 C HETATM 3 C3 UNL 1 10.131 5.485 -2.715 1.00 0.00 C HETATM 4 C4 UNL 1 10.579 5.200 -1.524 1.00 0.00 C HETATM 5 C5 UNL 1 9.751 4.412 -0.566 1.00 0.00 C HETATM 6 C6 UNL 1 9.523 5.288 0.609 1.00 0.00 C HETATM 7 C7 UNL 1 9.915 4.946 1.798 1.00 0.00 C HETATM 8 C8 UNL 1 10.618 3.709 2.207 1.00 0.00 C HETATM 9 C9 UNL 1 9.788 2.990 3.208 1.00 0.00 C HETATM 10 C10 UNL 1 9.365 1.768 3.035 1.00 0.00 C HETATM 11 C11 UNL 1 9.640 0.911 1.833 1.00 0.00 C HETATM 12 C12 UNL 1 10.409 -0.290 2.278 1.00 0.00 C HETATM 13 C13 UNL 1 10.051 -1.533 2.167 1.00 0.00 C HETATM 14 C14 UNL 1 8.777 -1.991 1.558 1.00 0.00 C HETATM 15 C15 UNL 1 9.063 -2.913 0.426 1.00 0.00 C HETATM 16 C16 UNL 1 8.725 -2.838 -0.802 1.00 0.00 C HETATM 17 C17 UNL 1 7.918 -1.724 -1.363 1.00 0.00 C HETATM 18 C18 UNL 1 6.668 -2.425 -1.915 1.00 0.00 C HETATM 19 C19 UNL 1 5.729 -1.558 -2.633 1.00 0.00 C HETATM 20 C20 UNL 1 5.135 -0.419 -1.912 1.00 0.00 C HETATM 21 C21 UNL 1 4.370 -0.662 -0.677 1.00 0.00 C HETATM 22 C22 UNL 1 3.253 -1.596 -0.780 1.00 0.00 C HETATM 23 O1 UNL 1 3.131 -2.320 -1.804 1.00 0.00 O HETATM 24 O2 UNL 1 2.281 -1.752 0.204 1.00 0.00 O HETATM 25 C23 UNL 1 1.244 -2.673 0.105 1.00 0.00 C HETATM 26 C24 UNL 1 -0.125 -2.079 -0.024 1.00 0.00 C HETATM 27 O3 UNL 1 -0.560 -1.282 0.999 1.00 0.00 O HETATM 28 C25 UNL 1 -0.025 -0.091 1.423 1.00 0.00 C HETATM 29 O4 UNL 1 0.978 0.385 0.871 1.00 0.00 O HETATM 30 C26 UNL 1 -0.736 0.593 2.581 1.00 0.00 C HETATM 31 C27 UNL 1 -2.130 0.864 1.993 1.00 0.00 C HETATM 32 C28 UNL 1 -1.975 1.747 0.787 1.00 0.00 C HETATM 33 C29 UNL 1 -3.294 2.001 0.140 1.00 0.00 C HETATM 34 O5 UNL 1 -3.164 2.824 -0.978 1.00 0.00 O HETATM 35 C30 UNL 1 -4.239 2.628 1.094 1.00 0.00 C HETATM 36 C31 UNL 1 -5.553 2.663 0.820 1.00 0.00 C HETATM 37 C32 UNL 1 -6.474 3.268 1.741 1.00 0.00 C HETATM 38 C33 UNL 1 -7.757 3.330 1.526 1.00 0.00 C HETATM 39 C34 UNL 1 -8.378 2.774 0.291 1.00 0.00 C HETATM 40 C35 UNL 1 -9.114 3.811 -0.441 1.00 0.00 C HETATM 41 C36 UNL 1 -10.391 3.738 -0.717 1.00 0.00 C HETATM 42 C37 UNL 1 -11.195 2.568 -0.297 1.00 0.00 C HETATM 43 C38 UNL 1 -12.281 3.064 0.584 1.00 0.00 C HETATM 44 C39 UNL 1 -13.555 2.869 0.322 1.00 0.00 C HETATM 45 C40 UNL 1 -14.071 2.151 -0.841 1.00 0.00 C HETATM 46 C41 UNL 1 -14.951 3.078 -1.689 1.00 0.00 C HETATM 47 C42 UNL 1 -14.183 4.275 -2.175 1.00 0.00 C HETATM 48 C43 UNL 1 -15.111 5.146 -3.013 1.00 0.00 C HETATM 49 C44 UNL 1 -14.335 6.347 -3.491 1.00 0.00 C HETATM 50 C45 UNL 1 1.215 -3.617 1.282 1.00 0.00 C HETATM 51 O6 UNL 1 0.180 -4.515 1.143 1.00 0.00 O HETATM 52 P1 UNL 1 0.110 -5.572 2.472 1.00 0.00 P HETATM 53 O7 UNL 1 -0.657 -4.881 3.590 1.00 0.00 O HETATM 54 O8 UNL 1 1.691 -5.856 2.986 1.00 0.00 O1- HETATM 55 O9 UNL 1 -0.704 -6.969 2.039 1.00 0.00 O HETATM 56 C46 UNL 1 -0.846 -7.079 0.654 1.00 0.00 C HETATM 57 C47 UNL 1 -1.577 -8.327 0.263 1.00 0.00 C HETATM 58 N1 UNL 1 -0.939 -9.548 0.691 1.00 0.00 N1+ HETATM 59 C48 UNL 1 -1.867 -10.244 1.594 1.00 0.00 C HETATM 60 C49 UNL 1 0.291 -9.353 1.408 1.00 0.00 C HETATM 61 C50 UNL 1 -0.716 -10.421 -0.454 1.00 0.00 C HETATM 62 H1 UNL 1 8.698 7.133 -3.875 1.00 0.00 H HETATM 63 H2 UNL 1 7.402 6.115 -4.553 1.00 0.00 H HETATM 64 H3 UNL 1 7.363 6.647 -2.790 1.00 0.00 H HETATM 65 H4 UNL 1 8.185 4.448 -2.682 1.00 0.00 H HETATM 66 H5 UNL 1 9.041 4.536 -4.231 1.00 0.00 H HETATM 67 H6 UNL 1 10.813 6.081 -3.382 1.00 0.00 H HETATM 68 H7 UNL 1 11.591 5.542 -1.200 1.00 0.00 H HETATM 69 H8 UNL 1 8.806 4.053 -0.999 1.00 0.00 H HETATM 70 H9 UNL 1 10.297 3.459 -0.296 1.00 0.00 H HETATM 71 H10 UNL 1 9.017 6.231 0.456 1.00 0.00 H HETATM 72 H11 UNL 1 9.717 5.643 2.657 1.00 0.00 H HETATM 73 H12 UNL 1 11.561 4.053 2.781 1.00 0.00 H HETATM 74 H13 UNL 1 10.969 3.049 1.454 1.00 0.00 H HETATM 75 H14 UNL 1 9.524 3.528 4.142 1.00 0.00 H HETATM 76 H15 UNL 1 8.755 1.347 3.857 1.00 0.00 H HETATM 77 H16 UNL 1 8.648 0.658 1.425 1.00 0.00 H HETATM 78 H17 UNL 1 10.194 1.393 1.037 1.00 0.00 H HETATM 79 H18 UNL 1 11.395 -0.117 2.756 1.00 0.00 H HETATM 80 H19 UNL 1 10.733 -2.340 2.553 1.00 0.00 H HETATM 81 H20 UNL 1 8.139 -1.159 1.336 1.00 0.00 H HETATM 82 H21 UNL 1 8.248 -2.618 2.346 1.00 0.00 H HETATM 83 H22 UNL 1 9.671 -3.806 0.729 1.00 0.00 H HETATM 84 H23 UNL 1 9.010 -3.604 -1.557 1.00 0.00 H HETATM 85 H24 UNL 1 7.632 -0.973 -0.624 1.00 0.00 H HETATM 86 H25 UNL 1 8.414 -1.198 -2.196 1.00 0.00 H HETATM 87 H26 UNL 1 6.229 -2.968 -1.050 1.00 0.00 H HETATM 88 H27 UNL 1 7.051 -3.242 -2.587 1.00 0.00 H HETATM 89 H28 UNL 1 4.955 -2.208 -3.121 1.00 0.00 H HETATM 90 H29 UNL 1 6.328 -1.093 -3.492 1.00 0.00 H HETATM 91 H30 UNL 1 4.445 0.135 -2.631 1.00 0.00 H HETATM 92 H31 UNL 1 5.959 0.308 -1.657 1.00 0.00 H HETATM 93 H32 UNL 1 5.001 -0.957 0.196 1.00 0.00 H HETATM 94 H33 UNL 1 3.937 0.329 -0.363 1.00 0.00 H HETATM 95 H34 UNL 1 1.401 -3.300 -0.823 1.00 0.00 H HETATM 96 H35 UNL 1 -0.185 -1.534 -1.025 1.00 0.00 H HETATM 97 H36 UNL 1 -0.851 -2.936 -0.118 1.00 0.00 H HETATM 98 H37 UNL 1 -0.781 -0.103 3.427 1.00 0.00 H HETATM 99 H38 UNL 1 -0.222 1.513 2.861 1.00 0.00 H HETATM 100 H39 UNL 1 -2.753 1.296 2.788 1.00 0.00 H HETATM 101 H40 UNL 1 -2.586 -0.115 1.677 1.00 0.00 H HETATM 102 H41 UNL 1 -1.558 2.733 1.093 1.00 0.00 H HETATM 103 H42 UNL 1 -1.286 1.260 0.062 1.00 0.00 H HETATM 104 H43 UNL 1 -3.751 1.021 -0.191 1.00 0.00 H HETATM 105 H44 UNL 1 -3.742 3.620 -0.946 1.00 0.00 H HETATM 106 H45 UNL 1 -3.913 3.064 2.011 1.00 0.00 H HETATM 107 H46 UNL 1 -5.831 2.213 -0.111 1.00 0.00 H HETATM 108 H47 UNL 1 -6.045 3.694 2.671 1.00 0.00 H HETATM 109 H48 UNL 1 -8.395 3.795 2.258 1.00 0.00 H HETATM 110 H49 UNL 1 -7.593 2.398 -0.430 1.00 0.00 H HETATM 111 H50 UNL 1 -8.928 1.884 0.575 1.00 0.00 H HETATM 112 H51 UNL 1 -8.560 4.688 -0.769 1.00 0.00 H HETATM 113 H52 UNL 1 -10.882 4.535 -1.264 1.00 0.00 H HETATM 114 H53 UNL 1 -11.616 2.106 -1.242 1.00 0.00 H HETATM 115 H54 UNL 1 -10.642 1.752 0.170 1.00 0.00 H HETATM 116 H55 UNL 1 -12.029 3.619 1.495 1.00 0.00 H HETATM 117 H56 UNL 1 -14.262 3.299 1.064 1.00 0.00 H HETATM 118 H57 UNL 1 -14.788 1.364 -0.441 1.00 0.00 H HETATM 119 H58 UNL 1 -13.310 1.660 -1.435 1.00 0.00 H HETATM 120 H59 UNL 1 -15.872 3.335 -1.149 1.00 0.00 H HETATM 121 H60 UNL 1 -15.240 2.473 -2.574 1.00 0.00 H HETATM 122 H61 UNL 1 -13.854 4.890 -1.305 1.00 0.00 H HETATM 123 H62 UNL 1 -13.335 3.960 -2.795 1.00 0.00 H HETATM 124 H63 UNL 1 -15.974 5.436 -2.409 1.00 0.00 H HETATM 125 H64 UNL 1 -15.440 4.584 -3.923 1.00 0.00 H HETATM 126 H65 UNL 1 -15.039 7.180 -3.585 1.00 0.00 H HETATM 127 H66 UNL 1 -13.535 6.579 -2.735 1.00 0.00 H HETATM 128 H67 UNL 1 -13.860 6.081 -4.470 1.00 0.00 H HETATM 129 H68 UNL 1 0.981 -3.018 2.220 1.00 0.00 H HETATM 130 H69 UNL 1 2.178 -4.122 1.454 1.00 0.00 H HETATM 131 H70 UNL 1 0.139 -6.960 0.179 1.00 0.00 H HETATM 132 H71 UNL 1 -1.469 -6.213 0.309 1.00 0.00 H HETATM 133 H72 UNL 1 -2.619 -8.247 0.632 1.00 0.00 H HETATM 134 H73 UNL 1 -1.618 -8.336 -0.858 1.00 0.00 H HETATM 135 H74 UNL 1 -1.325 -10.756 2.390 1.00 0.00 H HETATM 136 H75 UNL 1 -2.582 -9.507 2.065 1.00 0.00 H HETATM 137 H76 UNL 1 -2.479 -10.965 1.043 1.00 0.00 H HETATM 138 H77 UNL 1 0.063 -9.131 2.486 1.00 0.00 H HETATM 139 H78 UNL 1 0.978 -8.623 0.966 1.00 0.00 H HETATM 140 H79 UNL 1 0.827 -10.349 1.439 1.00 0.00 H HETATM 141 H80 UNL 1 0.125 -11.098 -0.244 1.00 0.00 H HETATM 142 H81 UNL 1 -1.630 -11.046 -0.638 1.00 0.00 H HETATM 143 H82 UNL 1 -0.488 -9.793 -1.324 1.00 0.00 H CONECT 1 2 62 63 64 CONECT 2 3 65 66 CONECT 3 4 4 67 CONECT 4 5 68 CONECT 5 6 69 70 CONECT 6 7 7 71 CONECT 7 8 72 CONECT 8 9 73 74 CONECT 9 10 10 75 CONECT 10 11 76 CONECT 11 12 77 78 CONECT 12 13 13 79 CONECT 13 14 80 CONECT 14 15 81 82 CONECT 15 16 16 83 CONECT 16 17 84 CONECT 17 18 85 86 CONECT 18 19 87 88 CONECT 19 20 89 90 CONECT 20 21 91 92 CONECT 21 22 93 94 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 50 95 CONECT 26 27 96 97 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 98 99 CONECT 31 32 100 101 CONECT 32 33 102 103 CONECT 33 34 35 104 CONECT 34 105 CONECT 35 36 36 106 CONECT 36 37 107 CONECT 37 38 38 108 CONECT 38 39 109 CONECT 39 40 110 111 CONECT 40 41 41 112 CONECT 41 42 113 CONECT 42 43 114 115 CONECT 43 44 44 116 CONECT 44 45 117 CONECT 45 46 118 119 CONECT 46 47 120 121 CONECT 47 48 122 123 CONECT 48 49 124 125 CONECT 49 126 127 128 CONECT 50 51 129 130 CONECT 51 52 CONECT 52 53 53 54 55 CONECT 55 56 CONECT 56 57 131 132 CONECT 57 58 133 134 CONECT 58 59 60 61 CONECT 59 135 136 137 CONECT 60 138 139 140 CONECT 61 141 142 143 END