COMPND HMDB0011246 HETATM 1 C1 UNL 1 14.792 -5.834 1.618 1.00 0.00 C HETATM 2 C2 UNL 1 13.371 -6.466 1.532 1.00 0.00 C HETATM 3 C3 UNL 1 12.977 -6.611 0.132 1.00 0.00 C HETATM 4 C4 UNL 1 11.944 -6.094 -0.436 1.00 0.00 C HETATM 5 C5 UNL 1 10.889 -5.259 0.067 1.00 0.00 C HETATM 6 C6 UNL 1 10.783 -4.887 1.459 1.00 0.00 C HETATM 7 C7 UNL 1 10.847 -3.704 2.011 1.00 0.00 C HETATM 8 C8 UNL 1 11.060 -2.490 1.172 1.00 0.00 C HETATM 9 C9 UNL 1 9.940 -1.550 1.310 1.00 0.00 C HETATM 10 C10 UNL 1 9.131 -1.112 0.335 1.00 0.00 C HETATM 11 C11 UNL 1 9.279 -1.539 -1.050 1.00 0.00 C HETATM 12 C12 UNL 1 8.203 -2.286 -1.707 1.00 0.00 C HETATM 13 C13 UNL 1 6.890 -1.664 -1.916 1.00 0.00 C HETATM 14 C14 UNL 1 6.138 -1.315 -0.696 1.00 0.00 C HETATM 15 C15 UNL 1 4.731 -0.769 -1.089 1.00 0.00 C HETATM 16 C16 UNL 1 4.915 0.466 -1.874 1.00 0.00 C HETATM 17 C17 UNL 1 3.615 1.079 -2.273 1.00 0.00 C HETATM 18 C18 UNL 1 2.811 1.477 -1.116 1.00 0.00 C HETATM 19 O1 UNL 1 3.147 1.306 0.068 1.00 0.00 O HETATM 20 O2 UNL 1 1.561 2.103 -1.319 1.00 0.00 O HETATM 21 C19 UNL 1 0.834 2.454 -0.163 1.00 0.00 C HETATM 22 C20 UNL 1 -0.541 1.765 -0.259 1.00 0.00 C HETATM 23 O3 UNL 1 -0.338 0.437 -0.361 1.00 0.00 O HETATM 24 C21 UNL 1 -0.867 -0.745 -0.488 1.00 0.00 C HETATM 25 C22 UNL 1 -2.128 -1.089 -0.518 1.00 0.00 C HETATM 26 C23 UNL 1 -3.196 -0.081 -0.397 1.00 0.00 C HETATM 27 C24 UNL 1 -3.994 -0.020 -1.661 1.00 0.00 C HETATM 28 C25 UNL 1 -4.667 -1.313 -2.024 1.00 0.00 C HETATM 29 C26 UNL 1 -5.627 -1.838 -1.026 1.00 0.00 C HETATM 30 C27 UNL 1 -6.760 -0.966 -0.660 1.00 0.00 C HETATM 31 C28 UNL 1 -7.668 -0.504 -1.706 1.00 0.00 C HETATM 32 C29 UNL 1 -8.411 -1.436 -2.543 1.00 0.00 C HETATM 33 C30 UNL 1 -9.369 -2.398 -1.889 1.00 0.00 C HETATM 34 C31 UNL 1 -10.426 -1.665 -1.126 1.00 0.00 C HETATM 35 C32 UNL 1 -11.440 -2.653 -0.555 1.00 0.00 C HETATM 36 C33 UNL 1 -10.818 -3.606 0.373 1.00 0.00 C HETATM 37 C34 UNL 1 -11.605 -4.663 1.013 1.00 0.00 C HETATM 38 C35 UNL 1 -12.684 -4.449 1.978 1.00 0.00 C HETATM 39 C36 UNL 1 -13.839 -3.643 1.535 1.00 0.00 C HETATM 40 C37 UNL 1 -14.943 -3.615 2.613 1.00 0.00 C HETATM 41 C38 UNL 1 -14.465 -3.035 3.904 1.00 0.00 C HETATM 42 C39 UNL 1 0.634 3.966 -0.101 1.00 0.00 C HETATM 43 O4 UNL 1 -0.046 4.437 -1.201 1.00 0.00 O HETATM 44 P1 UNL 1 -0.205 6.115 -1.044 1.00 0.00 P HETATM 45 O5 UNL 1 -1.467 6.487 -0.303 1.00 0.00 O HETATM 46 O6 UNL 1 -0.228 6.860 -2.544 1.00 0.00 O1- HETATM 47 O7 UNL 1 1.109 6.754 -0.178 1.00 0.00 O HETATM 48 C40 UNL 1 0.951 8.104 0.055 1.00 0.00 C HETATM 49 C41 UNL 1 2.112 8.672 0.820 1.00 0.00 C HETATM 50 N1 UNL 1 1.946 10.098 1.064 1.00 0.00 N1+ HETATM 51 C42 UNL 1 2.576 10.794 -0.036 1.00 0.00 C HETATM 52 C43 UNL 1 0.540 10.456 1.063 1.00 0.00 C HETATM 53 C44 UNL 1 2.546 10.532 2.291 1.00 0.00 C HETATM 54 H1 UNL 1 14.767 -4.842 1.125 1.00 0.00 H HETATM 55 H2 UNL 1 15.443 -6.513 1.059 1.00 0.00 H HETATM 56 H3 UNL 1 15.090 -5.713 2.664 1.00 0.00 H HETATM 57 H4 UNL 1 12.761 -5.852 2.155 1.00 0.00 H HETATM 58 H5 UNL 1 13.550 -7.493 1.983 1.00 0.00 H HETATM 59 H6 UNL 1 13.689 -7.258 -0.485 1.00 0.00 H HETATM 60 H7 UNL 1 11.860 -6.355 -1.549 1.00 0.00 H HETATM 61 H8 UNL 1 9.866 -5.780 -0.165 1.00 0.00 H HETATM 62 H9 UNL 1 10.813 -4.369 -0.629 1.00 0.00 H HETATM 63 H10 UNL 1 10.572 -5.717 2.177 1.00 0.00 H HETATM 64 H11 UNL 1 10.750 -3.555 3.090 1.00 0.00 H HETATM 65 H12 UNL 1 11.964 -1.960 1.648 1.00 0.00 H HETATM 66 H13 UNL 1 11.361 -2.660 0.160 1.00 0.00 H HETATM 67 H14 UNL 1 9.741 -1.163 2.316 1.00 0.00 H HETATM 68 H15 UNL 1 8.398 -0.385 0.708 1.00 0.00 H HETATM 69 H16 UNL 1 9.448 -0.530 -1.625 1.00 0.00 H HETATM 70 H17 UNL 1 10.298 -2.005 -1.248 1.00 0.00 H HETATM 71 H18 UNL 1 7.988 -3.225 -1.069 1.00 0.00 H HETATM 72 H19 UNL 1 8.549 -2.701 -2.723 1.00 0.00 H HETATM 73 H20 UNL 1 6.234 -2.382 -2.513 1.00 0.00 H HETATM 74 H21 UNL 1 7.078 -0.761 -2.580 1.00 0.00 H HETATM 75 H22 UNL 1 6.546 -0.427 -0.152 1.00 0.00 H HETATM 76 H23 UNL 1 5.956 -2.192 -0.078 1.00 0.00 H HETATM 77 H24 UNL 1 4.191 -0.596 -0.156 1.00 0.00 H HETATM 78 H25 UNL 1 4.213 -1.559 -1.686 1.00 0.00 H HETATM 79 H26 UNL 1 5.495 0.318 -2.821 1.00 0.00 H HETATM 80 H27 UNL 1 5.538 1.226 -1.312 1.00 0.00 H HETATM 81 H28 UNL 1 3.785 2.028 -2.871 1.00 0.00 H HETATM 82 H29 UNL 1 3.008 0.419 -2.931 1.00 0.00 H HETATM 83 H30 UNL 1 1.298 2.145 0.783 1.00 0.00 H HETATM 84 H31 UNL 1 -1.061 2.155 -1.176 1.00 0.00 H HETATM 85 H32 UNL 1 -1.074 2.143 0.652 1.00 0.00 H HETATM 86 H33 UNL 1 -0.166 -1.629 -0.591 1.00 0.00 H HETATM 87 H34 UNL 1 -2.430 -2.152 -0.633 1.00 0.00 H HETATM 88 H35 UNL 1 -2.825 0.936 -0.193 1.00 0.00 H HETATM 89 H36 UNL 1 -3.858 -0.310 0.492 1.00 0.00 H HETATM 90 H37 UNL 1 -3.238 0.158 -2.486 1.00 0.00 H HETATM 91 H38 UNL 1 -4.700 0.835 -1.615 1.00 0.00 H HETATM 92 H39 UNL 1 -3.830 -2.072 -2.093 1.00 0.00 H HETATM 93 H40 UNL 1 -5.058 -1.290 -3.063 1.00 0.00 H HETATM 94 H41 UNL 1 -5.954 -2.854 -1.373 1.00 0.00 H HETATM 95 H42 UNL 1 -5.020 -2.071 -0.099 1.00 0.00 H HETATM 96 H43 UNL 1 -7.328 -1.411 0.196 1.00 0.00 H HETATM 97 H44 UNL 1 -6.312 -0.037 -0.184 1.00 0.00 H HETATM 98 H45 UNL 1 -7.139 0.245 -2.378 1.00 0.00 H HETATM 99 H46 UNL 1 -8.430 0.176 -1.196 1.00 0.00 H HETATM 100 H47 UNL 1 -9.016 -0.886 -3.323 1.00 0.00 H HETATM 101 H48 UNL 1 -7.709 -2.062 -3.172 1.00 0.00 H HETATM 102 H49 UNL 1 -9.892 -2.925 -2.740 1.00 0.00 H HETATM 103 H50 UNL 1 -8.840 -3.192 -1.338 1.00 0.00 H HETATM 104 H51 UNL 1 -10.019 -1.059 -0.290 1.00 0.00 H HETATM 105 H52 UNL 1 -10.977 -1.034 -1.859 1.00 0.00 H HETATM 106 H53 UNL 1 -11.738 -3.265 -1.483 1.00 0.00 H HETATM 107 H54 UNL 1 -12.314 -2.092 -0.238 1.00 0.00 H HETATM 108 H55 UNL 1 -9.996 -4.146 -0.215 1.00 0.00 H HETATM 109 H56 UNL 1 -10.234 -2.997 1.131 1.00 0.00 H HETATM 110 H57 UNL 1 -11.990 -5.342 0.159 1.00 0.00 H HETATM 111 H58 UNL 1 -10.815 -5.382 1.474 1.00 0.00 H HETATM 112 H59 UNL 1 -13.061 -5.507 2.255 1.00 0.00 H HETATM 113 H60 UNL 1 -12.299 -4.110 2.993 1.00 0.00 H HETATM 114 H61 UNL 1 -13.519 -2.571 1.423 1.00 0.00 H HETATM 115 H62 UNL 1 -14.235 -3.974 0.579 1.00 0.00 H HETATM 116 H63 UNL 1 -15.753 -2.975 2.211 1.00 0.00 H HETATM 117 H64 UNL 1 -15.267 -4.664 2.732 1.00 0.00 H HETATM 118 H65 UNL 1 -15.381 -2.860 4.530 1.00 0.00 H HETATM 119 H66 UNL 1 -13.988 -2.063 3.777 1.00 0.00 H HETATM 120 H67 UNL 1 -13.836 -3.755 4.486 1.00 0.00 H HETATM 121 H68 UNL 1 0.058 4.214 0.812 1.00 0.00 H HETATM 122 H69 UNL 1 1.629 4.440 -0.024 1.00 0.00 H HETATM 123 H70 UNL 1 0.762 8.669 -0.890 1.00 0.00 H HETATM 124 H71 UNL 1 0.049 8.228 0.677 1.00 0.00 H HETATM 125 H72 UNL 1 2.192 8.155 1.790 1.00 0.00 H HETATM 126 H73 UNL 1 3.072 8.486 0.271 1.00 0.00 H HETATM 127 H74 UNL 1 2.366 11.887 0.055 1.00 0.00 H HETATM 128 H75 UNL 1 2.136 10.418 -0.988 1.00 0.00 H HETATM 129 H76 UNL 1 3.686 10.652 -0.010 1.00 0.00 H HETATM 130 H77 UNL 1 0.483 11.538 1.333 1.00 0.00 H HETATM 131 H78 UNL 1 0.060 10.320 0.088 1.00 0.00 H HETATM 132 H79 UNL 1 0.016 9.895 1.878 1.00 0.00 H HETATM 133 H80 UNL 1 2.521 11.628 2.357 1.00 0.00 H HETATM 134 H81 UNL 1 1.912 10.160 3.133 1.00 0.00 H HETATM 135 H82 UNL 1 3.565 10.145 2.408 1.00 0.00 H CONECT 1 2 54 55 56 CONECT 2 3 57 58 CONECT 3 4 4 59 CONECT 4 5 60 CONECT 5 6 61 62 CONECT 6 7 7 63 CONECT 7 8 64 CONECT 8 9 65 66 CONECT 9 10 10 67 CONECT 10 11 68 CONECT 11 12 69 70 CONECT 12 13 71 72 CONECT 13 14 73 74 CONECT 14 15 75 76 CONECT 15 16 77 78 CONECT 16 17 79 80 CONECT 17 18 81 82 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 42 83 CONECT 22 23 84 85 CONECT 23 24 CONECT 24 25 25 86 CONECT 25 26 87 CONECT 26 27 88 89 CONECT 27 28 90 91 CONECT 28 29 92 93 CONECT 29 30 94 95 CONECT 30 31 96 97 CONECT 31 32 98 99 CONECT 32 33 100 101 CONECT 33 34 102 103 CONECT 34 35 104 105 CONECT 35 36 106 107 CONECT 36 37 108 109 CONECT 37 38 110 111 CONECT 38 39 112 113 CONECT 39 40 114 115 CONECT 40 41 116 117 CONECT 41 118 119 120 CONECT 42 43 121 122 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 47 48 CONECT 48 49 123 124 CONECT 49 50 125 126 CONECT 50 51 52 53 CONECT 51 127 128 129 CONECT 52 130 131 132 CONECT 53 133 134 135 END