COMPND HMDB0062197 HETATM 1 C1 UNL 1 -15.991 2.329 2.959 1.00 0.00 C HETATM 2 O1 UNL 1 -15.770 1.998 1.608 1.00 0.00 O HETATM 3 C2 UNL 1 -15.084 0.805 1.310 1.00 0.00 C HETATM 4 C3 UNL 1 -14.654 -0.009 2.322 1.00 0.00 C HETATM 5 C4 UNL 1 -13.983 -1.169 1.987 1.00 0.00 C HETATM 6 O2 UNL 1 -13.542 -2.003 2.991 1.00 0.00 O HETATM 7 C5 UNL 1 -13.774 -1.463 0.660 1.00 0.00 C HETATM 8 C6 UNL 1 -14.205 -0.645 -0.388 1.00 0.00 C HETATM 9 C7 UNL 1 -13.897 -1.060 -1.802 1.00 0.00 C HETATM 10 C8 UNL 1 -12.734 -0.211 -2.209 1.00 0.00 C HETATM 11 C9 UNL 1 -12.615 0.459 -3.334 1.00 0.00 C HETATM 12 C10 UNL 1 -13.799 0.317 -4.286 1.00 0.00 C HETATM 13 C11 UNL 1 -11.528 1.317 -3.776 1.00 0.00 C HETATM 14 C12 UNL 1 -10.352 1.573 -2.944 1.00 0.00 C HETATM 15 C13 UNL 1 -9.583 0.386 -2.591 1.00 0.00 C HETATM 16 C14 UNL 1 -9.191 0.107 -1.317 1.00 0.00 C HETATM 17 C15 UNL 1 -9.579 1.070 -0.286 1.00 0.00 C HETATM 18 C16 UNL 1 -8.436 -1.150 -1.128 1.00 0.00 C HETATM 19 C17 UNL 1 -7.068 -0.848 -0.558 1.00 0.00 C HETATM 20 C18 UNL 1 -7.221 -0.190 0.740 1.00 0.00 C HETATM 21 C19 UNL 1 -6.663 0.996 0.944 1.00 0.00 C HETATM 22 C20 UNL 1 -5.896 1.620 -0.143 1.00 0.00 C HETATM 23 C21 UNL 1 -6.881 1.705 2.218 1.00 0.00 C HETATM 24 C22 UNL 1 -5.634 1.961 2.999 1.00 0.00 C HETATM 25 C23 UNL 1 -4.994 0.682 3.377 1.00 0.00 C HETATM 26 C24 UNL 1 -3.694 0.443 3.186 1.00 0.00 C HETATM 27 C25 UNL 1 -2.836 1.472 2.580 1.00 0.00 C HETATM 28 C26 UNL 1 -3.174 -0.861 3.613 1.00 0.00 C HETATM 29 C27 UNL 1 -2.497 -1.677 2.545 1.00 0.00 C HETATM 30 C28 UNL 1 -1.287 -1.044 1.996 1.00 0.00 C HETATM 31 C29 UNL 1 -1.105 -0.784 0.718 1.00 0.00 C HETATM 32 C30 UNL 1 -2.151 -1.126 -0.275 1.00 0.00 C HETATM 33 C31 UNL 1 0.176 -0.147 0.223 1.00 0.00 C HETATM 34 C32 UNL 1 0.766 -1.181 -0.744 1.00 0.00 C HETATM 35 C33 UNL 1 2.019 -0.779 -1.359 1.00 0.00 C HETATM 36 C34 UNL 1 3.230 -1.381 -1.237 1.00 0.00 C HETATM 37 C35 UNL 1 3.252 -2.572 -0.374 1.00 0.00 C HETATM 38 C36 UNL 1 4.399 -0.831 -1.951 1.00 0.00 C HETATM 39 C37 UNL 1 5.598 -0.436 -1.260 1.00 0.00 C HETATM 40 C38 UNL 1 6.575 -1.209 -0.559 1.00 0.00 C HETATM 41 C39 UNL 1 6.888 -2.473 -0.612 1.00 0.00 C HETATM 42 C40 UNL 1 6.191 -3.442 -1.532 1.00 0.00 C HETATM 43 C41 UNL 1 7.998 -3.038 0.194 1.00 0.00 C HETATM 44 C42 UNL 1 8.806 -2.048 0.936 1.00 0.00 C HETATM 45 C43 UNL 1 9.596 -1.127 0.047 1.00 0.00 C HETATM 46 C44 UNL 1 10.949 -1.217 0.078 1.00 0.00 C HETATM 47 C45 UNL 1 11.564 -2.225 0.994 1.00 0.00 C HETATM 48 C46 UNL 1 11.858 -0.400 -0.737 1.00 0.00 C HETATM 49 C47 UNL 1 12.837 0.427 0.070 1.00 0.00 C HETATM 50 C48 UNL 1 13.695 1.142 -0.940 1.00 0.00 C HETATM 51 C49 UNL 1 15.009 0.907 -1.008 1.00 0.00 C HETATM 52 C50 UNL 1 15.586 -0.079 -0.056 1.00 0.00 C HETATM 53 C51 UNL 1 15.858 1.583 -2.008 1.00 0.00 C HETATM 54 C52 UNL 1 16.952 2.439 -1.434 1.00 0.00 C HETATM 55 C53 UNL 1 17.919 1.720 -0.584 1.00 0.00 C HETATM 56 C54 UNL 1 18.052 2.082 0.682 1.00 0.00 C HETATM 57 C55 UNL 1 17.234 3.191 1.225 1.00 0.00 C HETATM 58 C56 UNL 1 19.043 1.364 1.549 1.00 0.00 C HETATM 59 C57 UNL 1 -14.867 0.500 -0.044 1.00 0.00 C HETATM 60 O3 UNL 1 -15.333 1.371 -1.011 1.00 0.00 O HETATM 61 H1 UNL 1 -14.992 2.309 3.446 1.00 0.00 H HETATM 62 H2 UNL 1 -16.460 3.314 3.080 1.00 0.00 H HETATM 63 H3 UNL 1 -16.576 1.517 3.449 1.00 0.00 H HETATM 64 H4 UNL 1 -14.839 0.270 3.353 1.00 0.00 H HETATM 65 H5 UNL 1 -12.640 -1.949 3.440 1.00 0.00 H HETATM 66 H6 UNL 1 -13.252 -2.375 0.362 1.00 0.00 H HETATM 67 H7 UNL 1 -14.822 -0.835 -2.361 1.00 0.00 H HETATM 68 H8 UNL 1 -13.645 -2.124 -1.804 1.00 0.00 H HETATM 69 H9 UNL 1 -11.923 -0.146 -1.509 1.00 0.00 H HETATM 70 H10 UNL 1 -13.332 0.376 -5.319 1.00 0.00 H HETATM 71 H11 UNL 1 -14.479 1.164 -4.236 1.00 0.00 H HETATM 72 H12 UNL 1 -14.238 -0.673 -4.239 1.00 0.00 H HETATM 73 H13 UNL 1 -11.992 2.340 -4.017 1.00 0.00 H HETATM 74 H14 UNL 1 -11.159 0.927 -4.767 1.00 0.00 H HETATM 75 H15 UNL 1 -10.539 2.259 -2.080 1.00 0.00 H HETATM 76 H16 UNL 1 -9.647 2.213 -3.588 1.00 0.00 H HETATM 77 H17 UNL 1 -9.324 -0.298 -3.411 1.00 0.00 H HETATM 78 H18 UNL 1 -10.655 1.400 -0.345 1.00 0.00 H HETATM 79 H19 UNL 1 -9.007 2.037 -0.359 1.00 0.00 H HETATM 80 H20 UNL 1 -9.518 0.623 0.736 1.00 0.00 H HETATM 81 H21 UNL 1 -8.260 -1.651 -2.123 1.00 0.00 H HETATM 82 H22 UNL 1 -8.999 -1.859 -0.468 1.00 0.00 H HETATM 83 H23 UNL 1 -6.541 -1.829 -0.474 1.00 0.00 H HETATM 84 H24 UNL 1 -6.553 -0.212 -1.314 1.00 0.00 H HETATM 85 H25 UNL 1 -7.792 -0.723 1.518 1.00 0.00 H HETATM 86 H26 UNL 1 -5.009 1.023 -0.465 1.00 0.00 H HETATM 87 H27 UNL 1 -6.493 1.867 -1.042 1.00 0.00 H HETATM 88 H28 UNL 1 -5.465 2.591 0.191 1.00 0.00 H HETATM 89 H29 UNL 1 -7.452 2.670 2.052 1.00 0.00 H HETATM 90 H30 UNL 1 -7.545 1.091 2.909 1.00 0.00 H HETATM 91 H31 UNL 1 -5.848 2.582 3.896 1.00 0.00 H HETATM 92 H32 UNL 1 -4.961 2.586 2.372 1.00 0.00 H HETATM 93 H33 UNL 1 -5.633 -0.091 3.831 1.00 0.00 H HETATM 94 H34 UNL 1 -1.745 1.278 2.794 1.00 0.00 H HETATM 95 H35 UNL 1 -3.044 1.601 1.504 1.00 0.00 H HETATM 96 H36 UNL 1 -3.016 2.479 3.044 1.00 0.00 H HETATM 97 H37 UNL 1 -2.477 -0.767 4.485 1.00 0.00 H HETATM 98 H38 UNL 1 -4.015 -1.502 3.997 1.00 0.00 H HETATM 99 H39 UNL 1 -3.221 -1.948 1.746 1.00 0.00 H HETATM 100 H40 UNL 1 -2.208 -2.647 3.031 1.00 0.00 H HETATM 101 H41 UNL 1 -0.496 -0.781 2.720 1.00 0.00 H HETATM 102 H42 UNL 1 -2.108 -2.210 -0.485 1.00 0.00 H HETATM 103 H43 UNL 1 -1.975 -0.530 -1.221 1.00 0.00 H HETATM 104 H44 UNL 1 -3.168 -0.847 0.038 1.00 0.00 H HETATM 105 H45 UNL 1 0.853 0.075 1.057 1.00 0.00 H HETATM 106 H46 UNL 1 -0.085 0.739 -0.391 1.00 0.00 H HETATM 107 H47 UNL 1 -0.031 -1.203 -1.582 1.00 0.00 H HETATM 108 H48 UNL 1 0.698 -2.194 -0.332 1.00 0.00 H HETATM 109 H49 UNL 1 2.023 0.115 -2.013 1.00 0.00 H HETATM 110 H50 UNL 1 2.407 -2.634 0.350 1.00 0.00 H HETATM 111 H51 UNL 1 4.176 -2.589 0.277 1.00 0.00 H HETATM 112 H52 UNL 1 3.214 -3.529 -0.935 1.00 0.00 H HETATM 113 H53 UNL 1 4.545 -1.374 -2.927 1.00 0.00 H HETATM 114 H54 UNL 1 4.023 0.199 -2.437 1.00 0.00 H HETATM 115 H55 UNL 1 6.181 0.280 -1.990 1.00 0.00 H HETATM 116 H56 UNL 1 5.276 0.420 -0.499 1.00 0.00 H HETATM 117 H57 UNL 1 7.185 -0.603 0.218 1.00 0.00 H HETATM 118 H58 UNL 1 5.850 -2.963 -2.435 1.00 0.00 H HETATM 119 H59 UNL 1 7.033 -4.122 -1.885 1.00 0.00 H HETATM 120 H60 UNL 1 5.513 -4.122 -1.017 1.00 0.00 H HETATM 121 H61 UNL 1 8.639 -3.717 -0.440 1.00 0.00 H HETATM 122 H62 UNL 1 7.477 -3.731 0.936 1.00 0.00 H HETATM 123 H63 UNL 1 8.176 -1.416 1.593 1.00 0.00 H HETATM 124 H64 UNL 1 9.512 -2.540 1.669 1.00 0.00 H HETATM 125 H65 UNL 1 9.222 -0.397 -0.624 1.00 0.00 H HETATM 126 H66 UNL 1 11.140 -3.237 0.731 1.00 0.00 H HETATM 127 H67 UNL 1 12.667 -2.319 0.789 1.00 0.00 H HETATM 128 H68 UNL 1 11.447 -1.987 2.052 1.00 0.00 H HETATM 129 H69 UNL 1 11.296 0.358 -1.359 1.00 0.00 H HETATM 130 H70 UNL 1 12.435 -0.982 -1.490 1.00 0.00 H HETATM 131 H71 UNL 1 12.247 1.237 0.585 1.00 0.00 H HETATM 132 H72 UNL 1 13.393 -0.113 0.821 1.00 0.00 H HETATM 133 H73 UNL 1 13.273 1.852 -1.626 1.00 0.00 H HETATM 134 H74 UNL 1 15.753 0.301 0.950 1.00 0.00 H HETATM 135 H75 UNL 1 14.940 -0.985 -0.105 1.00 0.00 H HETATM 136 H76 UNL 1 16.596 -0.371 -0.470 1.00 0.00 H HETATM 137 H77 UNL 1 16.348 0.796 -2.645 1.00 0.00 H HETATM 138 H78 UNL 1 15.266 2.203 -2.718 1.00 0.00 H HETATM 139 H79 UNL 1 17.547 2.816 -2.320 1.00 0.00 H HETATM 140 H80 UNL 1 16.544 3.344 -0.952 1.00 0.00 H HETATM 141 H81 UNL 1 18.538 0.904 -0.952 1.00 0.00 H HETATM 142 H82 UNL 1 17.525 3.354 2.299 1.00 0.00 H HETATM 143 H83 UNL 1 16.140 3.028 1.116 1.00 0.00 H HETATM 144 H84 UNL 1 17.491 4.137 0.686 1.00 0.00 H HETATM 145 H85 UNL 1 18.789 0.282 1.612 1.00 0.00 H HETATM 146 H86 UNL 1 20.066 1.522 1.174 1.00 0.00 H HETATM 147 H87 UNL 1 18.944 1.761 2.596 1.00 0.00 H HETATM 148 H88 UNL 1 -15.236 1.256 -1.995 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 CONECT 3 4 4 59 CONECT 4 5 64 CONECT 5 6 7 7 CONECT 6 65 CONECT 7 8 66 CONECT 8 9 59 59 CONECT 9 10 67 68 CONECT 10 11 11 69 CONECT 11 12 13 CONECT 12 70 71 72 CONECT 13 14 73 74 CONECT 14 15 75 76 CONECT 15 16 16 77 CONECT 16 17 18 CONECT 17 78 79 80 CONECT 18 19 81 82 CONECT 19 20 83 84 CONECT 20 21 21 85 CONECT 21 22 23 CONECT 22 86 87 88 CONECT 23 24 89 90 CONECT 24 25 91 92 CONECT 25 26 26 93 CONECT 26 27 28 CONECT 27 94 95 96 CONECT 28 29 97 98 CONECT 29 30 99 100 CONECT 30 31 31 101 CONECT 31 32 33 CONECT 32 102 103 104 CONECT 33 34 105 106 CONECT 34 35 107 108 CONECT 35 36 36 109 CONECT 36 37 38 CONECT 37 110 111 112 CONECT 38 39 113 114 CONECT 39 40 115 116 CONECT 40 41 41 117 CONECT 41 42 43 CONECT 42 118 119 120 CONECT 43 44 121 122 CONECT 44 45 123 124 CONECT 45 46 46 125 CONECT 46 47 48 CONECT 47 126 127 128 CONECT 48 49 129 130 CONECT 49 50 131 132 CONECT 50 51 51 133 CONECT 51 52 53 CONECT 52 134 135 136 CONECT 53 54 137 138 CONECT 54 55 139 140 CONECT 55 56 56 141 CONECT 56 57 58 CONECT 57 142 143 144 CONECT 58 145 146 147 CONECT 59 60 CONECT 60 148 END