COMPND HMDB0274531 HETATM 1 C1 UNL 1 -12.557 -7.056 -2.759 1.00 0.00 C HETATM 2 C2 UNL 1 -13.860 -6.295 -2.746 1.00 0.00 C HETATM 3 C3 UNL 1 -13.568 -4.884 -2.239 1.00 0.00 C HETATM 4 C4 UNL 1 -12.981 -5.034 -0.852 1.00 0.00 C HETATM 5 C5 UNL 1 -12.688 -3.638 -0.266 1.00 0.00 C HETATM 6 C6 UNL 1 -12.096 -3.798 1.106 1.00 0.00 C HETATM 7 O1 UNL 1 -11.787 -2.670 1.825 1.00 0.00 O HETATM 8 C7 UNL 1 -10.747 -3.558 1.479 1.00 0.00 C HETATM 9 C8 UNL 1 -9.654 -2.950 0.635 1.00 0.00 C HETATM 10 C9 UNL 1 -9.933 -1.565 0.203 1.00 0.00 C HETATM 11 C10 UNL 1 -9.161 -0.569 0.549 1.00 0.00 C HETATM 12 C11 UNL 1 -7.944 -0.625 1.382 1.00 0.00 C HETATM 13 C12 UNL 1 -6.793 -0.090 0.571 1.00 0.00 C HETATM 14 C13 UNL 1 -5.476 -0.061 1.359 1.00 0.00 C HETATM 15 C14 UNL 1 -5.049 -1.421 1.763 1.00 0.00 C HETATM 16 C15 UNL 1 -3.824 -1.533 2.558 1.00 0.00 C HETATM 17 C16 UNL 1 -2.498 -1.140 2.091 1.00 0.00 C HETATM 18 C17 UNL 1 -2.209 0.247 1.680 1.00 0.00 C HETATM 19 C18 UNL 1 -0.717 0.340 1.372 1.00 0.00 C HETATM 20 O2 UNL 1 -0.055 -0.708 1.468 1.00 0.00 O HETATM 21 O3 UNL 1 -0.190 1.541 1.016 1.00 0.00 O HETATM 22 C19 UNL 1 1.234 1.626 0.734 1.00 0.00 C HETATM 23 C20 UNL 1 1.756 2.594 1.732 1.00 0.00 C HETATM 24 O4 UNL 1 3.053 2.941 1.819 1.00 0.00 O HETATM 25 C21 UNL 1 3.947 3.605 1.071 1.00 0.00 C HETATM 26 O5 UNL 1 3.588 4.075 -0.014 1.00 0.00 O HETATM 27 C22 UNL 1 5.362 3.762 1.579 1.00 0.00 C HETATM 28 C23 UNL 1 5.625 2.850 2.738 1.00 0.00 C HETATM 29 C24 UNL 1 5.485 1.389 2.368 1.00 0.00 C HETATM 30 C25 UNL 1 6.468 1.011 1.279 1.00 0.00 C HETATM 31 C26 UNL 1 6.297 -0.435 0.932 1.00 0.00 C HETATM 32 C27 UNL 1 6.515 -1.408 2.006 1.00 0.00 C HETATM 33 C28 UNL 1 7.731 -1.528 2.785 1.00 0.00 C HETATM 34 C29 UNL 1 9.069 -1.832 2.301 1.00 0.00 C HETATM 35 C30 UNL 1 9.903 -0.993 1.464 1.00 0.00 C HETATM 36 C31 UNL 1 9.585 -0.565 0.106 1.00 0.00 C HETATM 37 C32 UNL 1 9.364 -1.666 -0.911 1.00 0.00 C HETATM 38 C33 UNL 1 10.611 -2.522 -1.060 1.00 0.00 C HETATM 39 C34 UNL 1 10.338 -3.575 -2.082 1.00 0.00 C HETATM 40 C35 UNL 1 9.185 -4.440 -1.637 1.00 0.00 C HETATM 41 C36 UNL 1 11.518 -4.455 -2.396 1.00 0.00 C HETATM 42 C37 UNL 1 12.689 -3.673 -2.929 1.00 0.00 C HETATM 43 C38 UNL 1 1.299 2.112 -0.682 1.00 0.00 C HETATM 44 O6 UNL 1 0.725 3.368 -0.845 1.00 0.00 O HETATM 45 P1 UNL 1 0.791 3.911 -2.428 1.00 0.00 P HETATM 46 O7 UNL 1 0.118 2.864 -3.301 1.00 0.00 O HETATM 47 O8 UNL 1 2.341 4.151 -3.007 1.00 0.00 O HETATM 48 O9 UNL 1 -0.152 5.317 -2.548 1.00 0.00 O HETATM 49 C39 UNL 1 -0.695 5.656 -1.306 1.00 0.00 C HETATM 50 C40 UNL 1 -1.529 6.899 -1.403 1.00 0.00 C HETATM 51 O10 UNL 1 -2.035 7.166 -0.113 1.00 0.00 O HETATM 52 C41 UNL 1 -0.674 8.053 -1.872 1.00 0.00 C HETATM 53 O11 UNL 1 -1.420 9.224 -1.919 1.00 0.00 O HETATM 54 P2 UNL 1 -0.410 10.476 -2.444 1.00 0.00 P HETATM 55 O12 UNL 1 -1.317 11.640 -2.829 1.00 0.00 O HETATM 56 O13 UNL 1 0.612 10.920 -1.173 1.00 0.00 O HETATM 57 O14 UNL 1 0.483 9.941 -3.752 1.00 0.00 O HETATM 58 H1 UNL 1 -12.344 -7.579 -1.802 1.00 0.00 H HETATM 59 H2 UNL 1 -12.592 -7.850 -3.531 1.00 0.00 H HETATM 60 H3 UNL 1 -11.691 -6.366 -2.913 1.00 0.00 H HETATM 61 H4 UNL 1 -14.619 -6.743 -2.061 1.00 0.00 H HETATM 62 H5 UNL 1 -14.253 -6.195 -3.787 1.00 0.00 H HETATM 63 H6 UNL 1 -12.824 -4.456 -2.941 1.00 0.00 H HETATM 64 H7 UNL 1 -14.456 -4.255 -2.183 1.00 0.00 H HETATM 65 H8 UNL 1 -12.072 -5.654 -0.827 1.00 0.00 H HETATM 66 H9 UNL 1 -13.731 -5.514 -0.192 1.00 0.00 H HETATM 67 H10 UNL 1 -12.045 -3.129 -0.984 1.00 0.00 H HETATM 68 H11 UNL 1 -13.660 -3.105 -0.251 1.00 0.00 H HETATM 69 H12 UNL 1 -12.626 -4.645 1.672 1.00 0.00 H HETATM 70 H13 UNL 1 -10.341 -4.080 2.385 1.00 0.00 H HETATM 71 H14 UNL 1 -9.685 -3.557 -0.333 1.00 0.00 H HETATM 72 H15 UNL 1 -8.654 -3.135 1.025 1.00 0.00 H HETATM 73 H16 UNL 1 -10.794 -1.303 -0.426 1.00 0.00 H HETATM 74 H17 UNL 1 -9.427 0.439 0.191 1.00 0.00 H HETATM 75 H18 UNL 1 -8.083 0.049 2.277 1.00 0.00 H HETATM 76 H19 UNL 1 -7.708 -1.601 1.784 1.00 0.00 H HETATM 77 H20 UNL 1 -6.593 -0.777 -0.283 1.00 0.00 H HETATM 78 H21 UNL 1 -7.017 0.937 0.182 1.00 0.00 H HETATM 79 H22 UNL 1 -4.778 0.553 0.799 1.00 0.00 H HETATM 80 H23 UNL 1 -5.746 0.478 2.327 1.00 0.00 H HETATM 81 H24 UNL 1 -5.088 -2.151 0.900 1.00 0.00 H HETATM 82 H25 UNL 1 -5.891 -1.821 2.429 1.00 0.00 H HETATM 83 H26 UNL 1 -3.725 -2.631 2.896 1.00 0.00 H HETATM 84 H27 UNL 1 -4.043 -0.999 3.555 1.00 0.00 H HETATM 85 H28 UNL 1 -2.096 -1.816 1.278 1.00 0.00 H HETATM 86 H29 UNL 1 -1.765 -1.367 2.941 1.00 0.00 H HETATM 87 H30 UNL 1 -2.432 1.030 2.412 1.00 0.00 H HETATM 88 H31 UNL 1 -2.631 0.482 0.648 1.00 0.00 H HETATM 89 H32 UNL 1 1.619 0.601 0.862 1.00 0.00 H HETATM 90 H33 UNL 1 1.451 2.208 2.770 1.00 0.00 H HETATM 91 H34 UNL 1 1.052 3.505 1.661 1.00 0.00 H HETATM 92 H35 UNL 1 6.041 3.631 0.739 1.00 0.00 H HETATM 93 H36 UNL 1 5.443 4.822 1.898 1.00 0.00 H HETATM 94 H37 UNL 1 6.638 3.062 3.129 1.00 0.00 H HETATM 95 H38 UNL 1 4.900 3.061 3.547 1.00 0.00 H HETATM 96 H39 UNL 1 4.477 1.124 2.012 1.00 0.00 H HETATM 97 H40 UNL 1 5.681 0.794 3.283 1.00 0.00 H HETATM 98 H41 UNL 1 7.514 1.171 1.605 1.00 0.00 H HETATM 99 H42 UNL 1 6.206 1.594 0.358 1.00 0.00 H HETATM 100 H43 UNL 1 6.816 -0.687 0.013 1.00 0.00 H HETATM 101 H44 UNL 1 5.168 -0.586 0.653 1.00 0.00 H HETATM 102 H45 UNL 1 5.589 -1.435 2.705 1.00 0.00 H HETATM 103 H46 UNL 1 6.360 -2.440 1.498 1.00 0.00 H HETATM 104 H47 UNL 1 7.452 -2.283 3.643 1.00 0.00 H HETATM 105 H48 UNL 1 7.857 -0.594 3.472 1.00 0.00 H HETATM 106 H49 UNL 1 9.708 -2.023 3.266 1.00 0.00 H HETATM 107 H50 UNL 1 9.001 -2.910 1.877 1.00 0.00 H HETATM 108 H51 UNL 1 10.072 -0.013 2.063 1.00 0.00 H HETATM 109 H52 UNL 1 11.003 -1.373 1.473 1.00 0.00 H HETATM 110 H53 UNL 1 8.880 0.233 -0.068 1.00 0.00 H HETATM 111 H54 UNL 1 10.584 -0.087 -0.294 1.00 0.00 H HETATM 112 H55 UNL 1 9.225 -1.171 -1.897 1.00 0.00 H HETATM 113 H56 UNL 1 8.452 -2.264 -0.724 1.00 0.00 H HETATM 114 H57 UNL 1 11.434 -1.839 -1.313 1.00 0.00 H HETATM 115 H58 UNL 1 10.886 -3.024 -0.109 1.00 0.00 H HETATM 116 H59 UNL 1 9.982 -3.069 -3.032 1.00 0.00 H HETATM 117 H60 UNL 1 8.222 -4.167 -2.137 1.00 0.00 H HETATM 118 H61 UNL 1 9.006 -4.393 -0.552 1.00 0.00 H HETATM 119 H62 UNL 1 9.405 -5.510 -1.900 1.00 0.00 H HETATM 120 H63 UNL 1 11.793 -5.092 -1.542 1.00 0.00 H HETATM 121 H64 UNL 1 11.180 -5.144 -3.215 1.00 0.00 H HETATM 122 H65 UNL 1 12.439 -3.366 -3.963 1.00 0.00 H HETATM 123 H66 UNL 1 12.943 -2.807 -2.277 1.00 0.00 H HETATM 124 H67 UNL 1 13.564 -4.335 -2.967 1.00 0.00 H HETATM 125 H68 UNL 1 0.601 1.411 -1.271 1.00 0.00 H HETATM 126 H69 UNL 1 2.285 2.111 -1.151 1.00 0.00 H HETATM 127 H70 UNL 1 2.817 3.335 -3.241 1.00 0.00 H HETATM 128 H71 UNL 1 0.080 5.780 -0.529 1.00 0.00 H HETATM 129 H72 UNL 1 -1.319 4.780 -1.002 1.00 0.00 H HETATM 130 H73 UNL 1 -2.388 6.804 -2.066 1.00 0.00 H HETATM 131 H74 UNL 1 -1.496 6.680 0.580 1.00 0.00 H HETATM 132 H75 UNL 1 0.205 8.132 -1.196 1.00 0.00 H HETATM 133 H76 UNL 1 -0.269 7.764 -2.874 1.00 0.00 H HETATM 134 H77 UNL 1 0.042 11.167 -0.378 1.00 0.00 H HETATM 135 H78 UNL 1 1.139 10.611 -4.075 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 61 62 CONECT 3 4 63 64 CONECT 4 5 65 66 CONECT 5 6 67 68 CONECT 6 7 8 69 CONECT 7 8 CONECT 8 9 70 CONECT 9 10 71 72 CONECT 10 11 11 73 CONECT 11 12 74 CONECT 12 13 75 76 CONECT 13 14 77 78 CONECT 14 15 79 80 CONECT 15 16 81 82 CONECT 16 17 83 84 CONECT 17 18 85 86 CONECT 18 19 87 88 CONECT 19 20 20 21 CONECT 21 22 CONECT 22 23 43 89 CONECT 23 24 90 91 CONECT 24 25 CONECT 25 26 26 27 CONECT 27 28 92 93 CONECT 28 29 94 95 CONECT 29 30 96 97 CONECT 30 31 98 99 CONECT 31 32 100 101 CONECT 32 33 102 103 CONECT 33 34 104 105 CONECT 34 35 106 107 CONECT 35 36 108 109 CONECT 36 37 110 111 CONECT 37 38 112 113 CONECT 38 39 114 115 CONECT 39 40 41 116 CONECT 40 117 118 119 CONECT 41 42 120 121 CONECT 42 122 123 124 CONECT 43 44 125 126 CONECT 44 45 CONECT 45 46 46 47 48 CONECT 47 127 CONECT 48 49 CONECT 49 50 128 129 CONECT 50 51 52 130 CONECT 51 131 CONECT 52 53 132 133 CONECT 53 54 CONECT 54 55 55 56 57 CONECT 56 134 CONECT 57 135 END