COMPND HMDB0036567 HETATM 1 C1 UNL 1 14.902 -0.371 -2.626 1.00 0.00 C HETATM 2 C2 UNL 1 13.682 -0.531 -1.761 1.00 0.00 C HETATM 3 C3 UNL 1 13.549 0.675 -0.888 1.00 0.00 C HETATM 4 C4 UNL 1 12.200 0.895 -0.315 1.00 0.00 C HETATM 5 C5 UNL 1 11.087 0.061 -0.820 1.00 0.00 C HETATM 6 O1 UNL 1 11.403 -0.946 -1.701 1.00 0.00 O HETATM 7 C6 UNL 1 12.391 -0.587 -2.580 1.00 0.00 C HETATM 8 O2 UNL 1 10.093 0.916 -1.365 1.00 0.00 O HETATM 9 C7 UNL 1 8.890 0.364 -0.998 1.00 0.00 C HETATM 10 C8 UNL 1 7.744 1.323 -0.875 1.00 0.00 C HETATM 11 C9 UNL 1 7.190 1.069 0.486 1.00 0.00 C HETATM 12 C10 UNL 1 5.708 1.019 0.641 1.00 0.00 C HETATM 13 C11 UNL 1 5.002 2.025 -0.202 1.00 0.00 C HETATM 14 C12 UNL 1 3.823 1.514 -0.945 1.00 0.00 C HETATM 15 O3 UNL 1 3.010 2.596 -1.284 1.00 0.00 O HETATM 16 C13 UNL 1 2.977 0.555 -0.145 1.00 0.00 C HETATM 17 C14 UNL 1 1.912 1.322 0.681 1.00 0.00 C HETATM 18 C15 UNL 1 0.899 0.399 1.237 1.00 0.00 C HETATM 19 O4 UNL 1 0.016 -0.014 0.276 1.00 0.00 O HETATM 20 C16 UNL 1 -1.312 -0.009 0.714 1.00 0.00 C HETATM 21 O5 UNL 1 -1.799 -1.247 0.605 1.00 0.00 O HETATM 22 C17 UNL 1 -2.494 -1.641 -0.495 1.00 0.00 C HETATM 23 C18 UNL 1 -1.561 -2.131 -1.562 1.00 0.00 C HETATM 24 O6 UNL 1 -0.635 -1.196 -1.962 1.00 0.00 O HETATM 25 C19 UNL 1 -3.430 -0.620 -1.011 1.00 0.00 C HETATM 26 O7 UNL 1 -4.568 -0.598 -0.196 1.00 0.00 O HETATM 27 C20 UNL 1 -5.764 -0.750 -0.832 1.00 0.00 C HETATM 28 O8 UNL 1 -6.125 -2.150 -0.685 1.00 0.00 O HETATM 29 C21 UNL 1 -7.305 -2.404 -1.316 1.00 0.00 C HETATM 30 C22 UNL 1 -6.948 -3.382 -2.471 1.00 0.00 C HETATM 31 O9 UNL 1 -6.027 -2.738 -3.327 1.00 0.00 O HETATM 32 C23 UNL 1 -7.982 -1.239 -1.988 1.00 0.00 C HETATM 33 O10 UNL 1 -7.430 -0.921 -3.236 1.00 0.00 O HETATM 34 C24 UNL 1 -8.125 -0.091 -1.064 1.00 0.00 C HETATM 35 O11 UNL 1 -8.098 1.111 -1.797 1.00 0.00 O HETATM 36 C25 UNL 1 -9.150 1.945 -1.422 1.00 0.00 C HETATM 37 O12 UNL 1 -10.015 2.277 -2.432 1.00 0.00 O HETATM 38 C26 UNL 1 -11.053 3.036 -1.851 1.00 0.00 C HETATM 39 C27 UNL 1 -10.573 4.435 -1.496 1.00 0.00 C HETATM 40 O13 UNL 1 -11.025 5.337 -2.428 1.00 0.00 O HETATM 41 C28 UNL 1 -9.058 4.424 -1.447 1.00 0.00 C HETATM 42 O14 UNL 1 -8.562 5.557 -0.828 1.00 0.00 O HETATM 43 C29 UNL 1 -8.606 3.186 -0.710 1.00 0.00 C HETATM 44 O15 UNL 1 -9.018 3.227 0.626 1.00 0.00 O HETATM 45 C30 UNL 1 -6.885 -0.002 -0.171 1.00 0.00 C HETATM 46 O16 UNL 1 -7.242 -0.789 0.956 1.00 0.00 O HETATM 47 C31 UNL 1 -7.240 -0.126 2.144 1.00 0.00 C HETATM 48 O17 UNL 1 -8.464 -0.254 2.797 1.00 0.00 O HETATM 49 C32 UNL 1 -8.799 -1.596 2.806 1.00 0.00 C HETATM 50 C33 UNL 1 -10.186 -1.743 3.438 1.00 0.00 C HETATM 51 O18 UNL 1 -11.066 -1.007 2.662 1.00 0.00 O HETATM 52 C34 UNL 1 -7.869 -2.452 3.592 1.00 0.00 C HETATM 53 O19 UNL 1 -8.040 -2.277 4.975 1.00 0.00 O HETATM 54 C35 UNL 1 -6.433 -2.175 3.271 1.00 0.00 C HETATM 55 O20 UNL 1 -6.053 -3.027 2.232 1.00 0.00 O HETATM 56 C36 UNL 1 -6.153 -0.730 3.013 1.00 0.00 C HETATM 57 O21 UNL 1 -6.120 -0.096 4.257 1.00 0.00 O HETATM 58 C37 UNL 1 -2.810 0.733 -1.139 1.00 0.00 C HETATM 59 O22 UNL 1 -1.996 0.883 -2.262 1.00 0.00 O HETATM 60 C38 UNL 1 -2.058 1.109 0.084 1.00 0.00 C HETATM 61 O23 UNL 1 -1.210 2.176 -0.293 1.00 0.00 O HETATM 62 C39 UNL 1 1.597 -0.772 1.931 1.00 0.00 C HETATM 63 O24 UNL 1 0.894 -1.595 2.434 1.00 0.00 O HETATM 64 C40 UNL 1 3.071 -0.825 1.945 1.00 0.00 C HETATM 65 C41 UNL 1 3.665 -0.517 0.572 1.00 0.00 C HETATM 66 C42 UNL 1 3.382 -1.813 -0.228 1.00 0.00 C HETATM 67 C43 UNL 1 5.120 -0.365 0.667 1.00 0.00 C HETATM 68 C44 UNL 1 5.935 -1.250 -0.257 1.00 0.00 C HETATM 69 C45 UNL 1 7.238 -1.404 0.495 1.00 0.00 C HETATM 70 O25 UNL 1 7.651 -2.510 0.655 1.00 0.00 O HETATM 71 C46 UNL 1 7.905 -0.222 0.978 1.00 0.00 C HETATM 72 C47 UNL 1 7.935 -0.179 2.516 1.00 0.00 C HETATM 73 C48 UNL 1 9.216 0.155 0.494 1.00 0.00 C HETATM 74 C49 UNL 1 10.419 -0.577 0.423 1.00 0.00 C HETATM 75 C50 UNL 1 10.487 -2.041 0.255 1.00 0.00 C HETATM 76 H1 UNL 1 15.786 -0.732 -2.055 1.00 0.00 H HETATM 77 H2 UNL 1 14.812 -0.911 -3.588 1.00 0.00 H HETATM 78 H3 UNL 1 15.100 0.717 -2.791 1.00 0.00 H HETATM 79 H4 UNL 1 13.693 -1.485 -1.170 1.00 0.00 H HETATM 80 H5 UNL 1 14.324 0.602 -0.084 1.00 0.00 H HETATM 81 H6 UNL 1 13.897 1.551 -1.507 1.00 0.00 H HETATM 82 H7 UNL 1 11.956 1.991 -0.476 1.00 0.00 H HETATM 83 H8 UNL 1 12.305 0.848 0.817 1.00 0.00 H HETATM 84 H9 UNL 1 12.209 0.455 -2.907 1.00 0.00 H HETATM 85 H10 UNL 1 12.484 -1.307 -3.417 1.00 0.00 H HETATM 86 H11 UNL 1 8.592 -0.552 -1.503 1.00 0.00 H HETATM 87 H12 UNL 1 8.190 2.345 -0.981 1.00 0.00 H HETATM 88 H13 UNL 1 7.087 1.197 -1.723 1.00 0.00 H HETATM 89 H14 UNL 1 7.641 1.856 1.149 1.00 0.00 H HETATM 90 H15 UNL 1 5.543 1.383 1.712 1.00 0.00 H HETATM 91 H16 UNL 1 4.643 2.928 0.383 1.00 0.00 H HETATM 92 H17 UNL 1 5.719 2.470 -0.929 1.00 0.00 H HETATM 93 H18 UNL 1 4.112 1.065 -1.928 1.00 0.00 H HETATM 94 H19 UNL 1 3.557 3.233 -1.785 1.00 0.00 H HETATM 95 H20 UNL 1 2.303 0.070 -0.927 1.00 0.00 H HETATM 96 H21 UNL 1 2.466 1.938 1.390 1.00 0.00 H HETATM 97 H22 UNL 1 1.451 1.999 -0.094 1.00 0.00 H HETATM 98 H23 UNL 1 0.327 0.837 2.076 1.00 0.00 H HETATM 99 H24 UNL 1 -1.299 0.235 1.846 1.00 0.00 H HETATM 100 H25 UNL 1 -3.101 -2.601 -0.235 1.00 0.00 H HETATM 101 H26 UNL 1 -2.108 -2.484 -2.469 1.00 0.00 H HETATM 102 H27 UNL 1 -0.947 -2.996 -1.155 1.00 0.00 H HETATM 103 H28 UNL 1 0.085 -1.577 -2.486 1.00 0.00 H HETATM 104 H29 UNL 1 -3.792 -0.881 -2.024 1.00 0.00 H HETATM 105 H30 UNL 1 -5.731 -0.603 -1.908 1.00 0.00 H HETATM 106 H31 UNL 1 -8.009 -2.990 -0.662 1.00 0.00 H HETATM 107 H32 UNL 1 -6.419 -4.260 -2.064 1.00 0.00 H HETATM 108 H33 UNL 1 -7.827 -3.635 -3.064 1.00 0.00 H HETATM 109 H34 UNL 1 -5.355 -3.377 -3.676 1.00 0.00 H HETATM 110 H35 UNL 1 -9.061 -1.538 -2.249 1.00 0.00 H HETATM 111 H36 UNL 1 -8.068 -0.338 -3.709 1.00 0.00 H HETATM 112 H37 UNL 1 -9.035 -0.113 -0.405 1.00 0.00 H HETATM 113 H38 UNL 1 -9.731 1.389 -0.637 1.00 0.00 H HETATM 114 H39 UNL 1 -11.393 2.520 -0.907 1.00 0.00 H HETATM 115 H40 UNL 1 -11.894 3.075 -2.557 1.00 0.00 H HETATM 116 H41 UNL 1 -10.919 4.727 -0.481 1.00 0.00 H HETATM 117 H42 UNL 1 -11.997 5.522 -2.326 1.00 0.00 H HETATM 118 H43 UNL 1 -8.679 4.359 -2.480 1.00 0.00 H HETATM 119 H44 UNL 1 -8.380 6.250 -1.492 1.00 0.00 H HETATM 120 H45 UNL 1 -7.505 3.183 -0.692 1.00 0.00 H HETATM 121 H46 UNL 1 -8.724 4.066 1.037 1.00 0.00 H HETATM 122 H47 UNL 1 -6.665 1.035 0.084 1.00 0.00 H HETATM 123 H48 UNL 1 -6.963 0.955 2.040 1.00 0.00 H HETATM 124 H49 UNL 1 -8.862 -2.020 1.777 1.00 0.00 H HETATM 125 H50 UNL 1 -10.455 -2.803 3.485 1.00 0.00 H HETATM 126 H51 UNL 1 -10.114 -1.347 4.491 1.00 0.00 H HETATM 127 H52 UNL 1 -11.197 -0.067 3.008 1.00 0.00 H HETATM 128 H53 UNL 1 -8.084 -3.517 3.313 1.00 0.00 H HETATM 129 H54 UNL 1 -7.658 -3.076 5.433 1.00 0.00 H HETATM 130 H55 UNL 1 -5.829 -2.466 4.176 1.00 0.00 H HETATM 131 H56 UNL 1 -6.792 -3.530 1.832 1.00 0.00 H HETATM 132 H57 UNL 1 -5.172 -0.653 2.497 1.00 0.00 H HETATM 133 H58 UNL 1 -5.791 -0.707 4.932 1.00 0.00 H HETATM 134 H59 UNL 1 -3.624 1.518 -1.319 1.00 0.00 H HETATM 135 H60 UNL 1 -2.617 0.782 -3.049 1.00 0.00 H HETATM 136 H61 UNL 1 -2.765 1.599 0.836 1.00 0.00 H HETATM 137 H62 UNL 1 -0.972 2.654 0.544 1.00 0.00 H HETATM 138 H63 UNL 1 3.440 -0.104 2.705 1.00 0.00 H HETATM 139 H64 UNL 1 3.376 -1.827 2.283 1.00 0.00 H HETATM 140 H65 UNL 1 3.669 -2.696 0.357 1.00 0.00 H HETATM 141 H66 UNL 1 3.737 -1.753 -1.249 1.00 0.00 H HETATM 142 H67 UNL 1 2.243 -1.888 -0.286 1.00 0.00 H HETATM 143 H68 UNL 1 5.386 -0.816 1.715 1.00 0.00 H HETATM 144 H69 UNL 1 5.431 -2.233 -0.344 1.00 0.00 H HETATM 145 H70 UNL 1 6.062 -0.861 -1.264 1.00 0.00 H HETATM 146 H71 UNL 1 7.483 -1.131 2.871 1.00 0.00 H HETATM 147 H72 UNL 1 8.972 -0.148 2.903 1.00 0.00 H HETATM 148 H73 UNL 1 7.365 0.710 2.857 1.00 0.00 H HETATM 149 H74 UNL 1 9.431 1.195 0.885 1.00 0.00 H HETATM 150 H75 UNL 1 11.062 -0.344 1.342 1.00 0.00 H HETATM 151 H76 UNL 1 11.594 -2.277 0.086 1.00 0.00 H HETATM 152 H77 UNL 1 10.287 -2.555 1.218 1.00 0.00 H HETATM 153 H78 UNL 1 10.005 -2.475 -0.628 1.00 0.00 H CONECT 1 2 76 77 78 CONECT 2 3 7 79 CONECT 3 4 80 81 CONECT 4 5 82 83 CONECT 5 6 8 74 CONECT 6 7 CONECT 7 84 85 CONECT 8 9 CONECT 9 10 73 86 CONECT 10 11 87 88 CONECT 11 12 71 89 CONECT 12 13 67 90 CONECT 13 14 91 92 CONECT 14 15 16 93 CONECT 15 94 CONECT 16 17 65 95 CONECT 17 18 96 97 CONECT 18 19 62 98 CONECT 19 20 CONECT 20 21 60 99 CONECT 21 22 CONECT 22 23 25 100 CONECT 23 24 101 102 CONECT 24 103 CONECT 25 26 58 104 CONECT 26 27 CONECT 27 28 45 105 CONECT 28 29 CONECT 29 30 32 106 CONECT 30 31 107 108 CONECT 31 109 CONECT 32 33 34 110 CONECT 33 111 CONECT 34 35 45 112 CONECT 35 36 CONECT 36 37 43 113 CONECT 37 38 CONECT 38 39 114 115 CONECT 39 40 41 116 CONECT 40 117 CONECT 41 42 43 118 CONECT 42 119 CONECT 43 44 120 CONECT 44 121 CONECT 45 46 122 CONECT 46 47 CONECT 47 48 56 123 CONECT 48 49 CONECT 49 50 52 124 CONECT 50 51 125 126 CONECT 51 127 CONECT 52 53 54 128 CONECT 53 129 CONECT 54 55 56 130 CONECT 55 131 CONECT 56 57 132 CONECT 57 133 CONECT 58 59 60 134 CONECT 59 135 CONECT 60 61 136 CONECT 61 137 CONECT 62 63 63 64 CONECT 64 65 138 139 CONECT 65 66 67 CONECT 66 140 141 142 CONECT 67 68 143 CONECT 68 69 144 145 CONECT 69 70 70 71 CONECT 71 72 73 CONECT 72 146 147 148 CONECT 73 74 149 CONECT 74 75 150 CONECT 75 151 152 153 END