COMPND HMDB0041018 HETATM 1 C1 UNL 1 6.358 -5.601 1.783 1.00 0.00 C HETATM 2 O1 UNL 1 6.355 -4.447 0.977 1.00 0.00 O HETATM 3 C2 UNL 1 5.270 -4.057 0.204 1.00 0.00 C HETATM 4 O2 UNL 1 4.255 -4.764 0.228 1.00 0.00 O HETATM 5 C3 UNL 1 5.393 -2.801 -0.615 1.00 0.00 C HETATM 6 O3 UNL 1 4.269 -2.523 -1.325 1.00 0.00 O HETATM 7 C4 UNL 1 3.680 -1.306 -1.149 1.00 0.00 C HETATM 8 O4 UNL 1 2.846 -1.192 -0.050 1.00 0.00 O HETATM 9 C5 UNL 1 1.518 -0.935 -0.390 1.00 0.00 C HETATM 10 C6 UNL 1 1.178 0.384 0.238 1.00 0.00 C HETATM 11 C7 UNL 1 -0.264 0.698 0.382 1.00 0.00 C HETATM 12 C8 UNL 1 -1.202 -0.359 -0.173 1.00 0.00 C HETATM 13 C9 UNL 1 -0.995 -0.294 -1.699 1.00 0.00 C HETATM 14 C10 UNL 1 -0.753 -1.675 0.397 1.00 0.00 C HETATM 15 C11 UNL 1 -1.722 -2.710 -0.013 1.00 0.00 C HETATM 16 C12 UNL 1 -3.176 -2.377 -0.024 1.00 0.00 C HETATM 17 C13 UNL 1 -3.442 -1.141 0.818 1.00 0.00 C HETATM 18 C14 UNL 1 -3.105 -1.604 2.209 1.00 0.00 C HETATM 19 C15 UNL 1 -2.596 -0.086 0.228 1.00 0.00 C HETATM 20 C16 UNL 1 -2.851 1.198 0.995 1.00 0.00 C HETATM 21 C17 UNL 1 -4.170 1.604 0.410 1.00 0.00 C HETATM 22 C18 UNL 1 -5.136 0.689 0.312 1.00 0.00 C HETATM 23 C19 UNL 1 -6.452 1.085 -0.278 1.00 0.00 C HETATM 24 C20 UNL 1 -7.187 2.175 0.410 1.00 0.00 C HETATM 25 C21 UNL 1 -8.233 2.674 -0.593 1.00 0.00 C HETATM 26 C22 UNL 1 -7.990 4.174 -0.860 1.00 0.00 C HETATM 27 C23 UNL 1 -9.630 2.611 -0.023 1.00 0.00 C HETATM 28 C24 UNL 1 -8.137 2.030 -1.933 1.00 0.00 C HETATM 29 C25 UNL 1 -8.026 0.550 -1.990 1.00 0.00 C HETATM 30 C26 UNL 1 -7.325 -0.016 -0.707 1.00 0.00 C HETATM 31 C27 UNL 1 -8.430 -0.445 0.116 1.00 0.00 C HETATM 32 O5 UNL 1 -9.575 -0.589 -0.455 1.00 0.00 O HETATM 33 O6 UNL 1 -8.480 -0.743 1.462 1.00 0.00 O HETATM 34 C28 UNL 1 -6.470 -1.193 -1.071 1.00 0.00 C HETATM 35 C29 UNL 1 -5.820 -1.683 0.204 1.00 0.00 C HETATM 36 C30 UNL 1 -4.876 -0.679 0.834 1.00 0.00 C HETATM 37 C31 UNL 1 -5.376 -0.542 2.300 1.00 0.00 C HETATM 38 C32 UNL 1 0.665 -2.064 0.100 1.00 0.00 C HETATM 39 C33 UNL 1 0.813 -3.211 -0.871 1.00 0.00 C HETATM 40 C34 UNL 1 1.366 -2.560 1.386 1.00 0.00 C HETATM 41 C35 UNL 1 4.671 -0.166 -1.233 1.00 0.00 C HETATM 42 O7 UNL 1 4.950 0.119 -2.567 1.00 0.00 O HETATM 43 C36 UNL 1 5.973 -0.433 -0.528 1.00 0.00 C HETATM 44 O8 UNL 1 6.325 0.689 0.162 1.00 0.00 O HETATM 45 C37 UNL 1 7.470 1.320 -0.206 1.00 0.00 C HETATM 46 O9 UNL 1 7.181 2.665 -0.429 1.00 0.00 O HETATM 47 C38 UNL 1 8.240 3.337 -1.025 1.00 0.00 C HETATM 48 C39 UNL 1 7.888 4.817 -1.032 1.00 0.00 C HETATM 49 O10 UNL 1 7.700 5.271 0.276 1.00 0.00 O HETATM 50 C40 UNL 1 9.547 3.099 -0.330 1.00 0.00 C HETATM 51 O11 UNL 1 10.427 2.434 -1.193 1.00 0.00 O HETATM 52 C41 UNL 1 9.405 2.400 0.985 1.00 0.00 C HETATM 53 O12 UNL 1 9.115 3.261 2.039 1.00 0.00 O HETATM 54 C42 UNL 1 8.422 1.278 0.991 1.00 0.00 C HETATM 55 O13 UNL 1 7.647 1.284 2.156 1.00 0.00 O HETATM 56 C43 UNL 1 5.882 -1.686 0.269 1.00 0.00 C HETATM 57 O14 UNL 1 5.027 -1.573 1.347 1.00 0.00 O HETATM 58 H1 UNL 1 6.048 -6.461 1.155 1.00 0.00 H HETATM 59 H2 UNL 1 7.407 -5.785 2.080 1.00 0.00 H HETATM 60 H3 UNL 1 5.666 -5.519 2.646 1.00 0.00 H HETATM 61 H4 UNL 1 6.198 -3.055 -1.370 1.00 0.00 H HETATM 62 H5 UNL 1 3.022 -1.158 -2.061 1.00 0.00 H HETATM 63 H6 UNL 1 1.495 -0.910 -1.496 1.00 0.00 H HETATM 64 H7 UNL 1 1.627 0.394 1.274 1.00 0.00 H HETATM 65 H8 UNL 1 1.765 1.165 -0.318 1.00 0.00 H HETATM 66 H9 UNL 1 -0.563 0.924 1.441 1.00 0.00 H HETATM 67 H10 UNL 1 -0.445 1.599 -0.284 1.00 0.00 H HETATM 68 H11 UNL 1 -0.842 -1.269 -2.151 1.00 0.00 H HETATM 69 H12 UNL 1 -0.334 0.517 -2.009 1.00 0.00 H HETATM 70 H13 UNL 1 -2.008 0.039 -2.095 1.00 0.00 H HETATM 71 H14 UNL 1 -0.715 -1.438 1.503 1.00 0.00 H HETATM 72 H15 UNL 1 -1.465 -2.958 -1.093 1.00 0.00 H HETATM 73 H16 UNL 1 -1.485 -3.700 0.491 1.00 0.00 H HETATM 74 H17 UNL 1 -3.589 -2.294 -1.039 1.00 0.00 H HETATM 75 H18 UNL 1 -3.645 -3.237 0.560 1.00 0.00 H HETATM 76 H19 UNL 1 -2.524 -2.581 2.239 1.00 0.00 H HETATM 77 H20 UNL 1 -2.722 -0.876 2.897 1.00 0.00 H HETATM 78 H21 UNL 1 -4.067 -2.017 2.647 1.00 0.00 H HETATM 79 H22 UNL 1 -3.091 0.119 -0.786 1.00 0.00 H HETATM 80 H23 UNL 1 -2.132 2.005 0.725 1.00 0.00 H HETATM 81 H24 UNL 1 -2.826 1.108 2.066 1.00 0.00 H HETATM 82 H25 UNL 1 -4.333 2.621 0.077 1.00 0.00 H HETATM 83 H26 UNL 1 -6.133 1.603 -1.260 1.00 0.00 H HETATM 84 H27 UNL 1 -6.483 3.010 0.592 1.00 0.00 H HETATM 85 H28 UNL 1 -7.646 1.912 1.371 1.00 0.00 H HETATM 86 H29 UNL 1 -8.867 4.613 -1.346 1.00 0.00 H HETATM 87 H30 UNL 1 -7.737 4.666 0.093 1.00 0.00 H HETATM 88 H31 UNL 1 -7.088 4.209 -1.498 1.00 0.00 H HETATM 89 H32 UNL 1 -10.333 2.043 -0.667 1.00 0.00 H HETATM 90 H33 UNL 1 -10.073 3.592 0.204 1.00 0.00 H HETATM 91 H34 UNL 1 -9.589 2.071 0.963 1.00 0.00 H HETATM 92 H35 UNL 1 -9.103 2.291 -2.464 1.00 0.00 H HETATM 93 H36 UNL 1 -7.364 2.548 -2.576 1.00 0.00 H HETATM 94 H37 UNL 1 -7.319 0.271 -2.812 1.00 0.00 H HETATM 95 H38 UNL 1 -8.954 0.013 -2.184 1.00 0.00 H HETATM 96 H39 UNL 1 -9.118 -0.174 2.032 1.00 0.00 H HETATM 97 H40 UNL 1 -5.732 -0.968 -1.862 1.00 0.00 H HETATM 98 H41 UNL 1 -7.074 -2.045 -1.458 1.00 0.00 H HETATM 99 H42 UNL 1 -6.652 -1.956 0.885 1.00 0.00 H HETATM 100 H43 UNL 1 -5.354 -2.655 -0.046 1.00 0.00 H HETATM 101 H44 UNL 1 -6.144 0.280 2.284 1.00 0.00 H HETATM 102 H45 UNL 1 -4.617 -0.161 2.972 1.00 0.00 H HETATM 103 H46 UNL 1 -5.962 -1.412 2.614 1.00 0.00 H HETATM 104 H47 UNL 1 0.156 -4.077 -0.645 1.00 0.00 H HETATM 105 H48 UNL 1 0.831 -2.923 -1.927 1.00 0.00 H HETATM 106 H49 UNL 1 1.852 -3.632 -0.690 1.00 0.00 H HETATM 107 H50 UNL 1 0.599 -2.922 2.072 1.00 0.00 H HETATM 108 H51 UNL 1 2.107 -3.329 1.159 1.00 0.00 H HETATM 109 H52 UNL 1 1.888 -1.715 1.877 1.00 0.00 H HETATM 110 H53 UNL 1 4.192 0.779 -0.837 1.00 0.00 H HETATM 111 H54 UNL 1 5.519 0.951 -2.555 1.00 0.00 H HETATM 112 H55 UNL 1 6.764 -0.600 -1.303 1.00 0.00 H HETATM 113 H56 UNL 1 8.025 0.865 -1.043 1.00 0.00 H HETATM 114 H57 UNL 1 8.316 3.024 -2.088 1.00 0.00 H HETATM 115 H58 UNL 1 6.925 4.964 -1.563 1.00 0.00 H HETATM 116 H59 UNL 1 8.705 5.426 -1.471 1.00 0.00 H HETATM 117 H60 UNL 1 8.306 5.991 0.535 1.00 0.00 H HETATM 118 H61 UNL 1 10.013 4.093 -0.131 1.00 0.00 H HETATM 119 H62 UNL 1 10.664 1.532 -0.853 1.00 0.00 H HETATM 120 H63 UNL 1 10.412 1.954 1.232 1.00 0.00 H HETATM 121 H64 UNL 1 9.110 2.686 2.861 1.00 0.00 H HETATM 122 H65 UNL 1 8.918 0.264 0.965 1.00 0.00 H HETATM 123 H66 UNL 1 7.058 2.083 2.090 1.00 0.00 H HETATM 124 H67 UNL 1 6.918 -2.010 0.597 1.00 0.00 H HETATM 125 H68 UNL 1 5.201 -0.779 1.912 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 CONECT 3 4 4 5 CONECT 5 6 56 61 CONECT 6 7 CONECT 7 8 41 62 CONECT 8 9 CONECT 9 10 38 63 CONECT 10 11 64 65 CONECT 11 12 66 67 CONECT 12 13 14 19 CONECT 13 68 69 70 CONECT 14 15 38 71 CONECT 15 16 72 73 CONECT 16 17 74 75 CONECT 17 18 19 36 CONECT 18 76 77 78 CONECT 19 20 79 CONECT 20 21 80 81 CONECT 21 22 22 82 CONECT 22 23 36 CONECT 23 24 30 83 CONECT 24 25 84 85 CONECT 25 26 27 28 CONECT 26 86 87 88 CONECT 27 89 90 91 CONECT 28 29 92 93 CONECT 29 30 94 95 CONECT 30 31 34 CONECT 31 32 32 33 CONECT 33 96 CONECT 34 35 97 98 CONECT 35 36 99 100 CONECT 36 37 CONECT 37 101 102 103 CONECT 38 39 40 CONECT 39 104 105 106 CONECT 40 107 108 109 CONECT 41 42 43 110 CONECT 42 111 CONECT 43 44 56 112 CONECT 44 45 CONECT 45 46 54 113 CONECT 46 47 CONECT 47 48 50 114 CONECT 48 49 115 116 CONECT 49 117 CONECT 50 51 52 118 CONECT 51 119 CONECT 52 53 54 120 CONECT 53 121 CONECT 54 55 122 CONECT 55 123 CONECT 56 57 124 CONECT 57 125 END