COMPND HMDB0033170 HETATM 1 C1 UNL 1 -9.768 0.360 -0.061 1.00 0.00 C HETATM 2 C2 UNL 1 -9.241 -1.072 0.107 1.00 0.00 C HETATM 3 C3 UNL 1 -10.154 -1.961 -0.745 1.00 0.00 C HETATM 4 C4 UNL 1 -9.362 -1.479 1.519 1.00 0.00 C HETATM 5 C5 UNL 1 -8.153 -1.421 2.381 1.00 0.00 C HETATM 6 C6 UNL 1 -6.850 -1.569 1.635 1.00 0.00 C HETATM 7 C7 UNL 1 -6.939 -2.928 0.963 1.00 0.00 C HETATM 8 O1 UNL 1 -7.889 -3.697 1.076 1.00 0.00 O HETATM 9 O2 UNL 1 -5.854 -3.282 0.178 1.00 0.00 O HETATM 10 C8 UNL 1 -5.659 -1.458 2.477 1.00 0.00 C HETATM 11 C9 UNL 1 -4.600 -0.471 2.212 1.00 0.00 C HETATM 12 C10 UNL 1 -4.760 0.429 1.059 1.00 0.00 C HETATM 13 C11 UNL 1 -5.592 1.656 1.469 1.00 0.00 C HETATM 14 C12 UNL 1 -5.575 -0.328 0.041 1.00 0.00 C HETATM 15 C13 UNL 1 -5.083 -0.705 -1.076 1.00 0.00 C HETATM 16 C14 UNL 1 -3.672 -0.474 -1.547 1.00 0.00 C HETATM 17 C15 UNL 1 -2.819 -0.134 -0.335 1.00 0.00 C HETATM 18 C16 UNL 1 -1.367 0.062 -0.607 1.00 0.00 C HETATM 19 C17 UNL 1 -1.117 -0.531 -1.983 1.00 0.00 C HETATM 20 C18 UNL 1 -0.607 -0.825 0.352 1.00 0.00 C HETATM 21 C19 UNL 1 0.629 -0.211 0.961 1.00 0.00 C HETATM 22 C20 UNL 1 1.391 0.627 -0.027 1.00 0.00 C HETATM 23 O3 UNL 1 2.518 1.193 0.543 1.00 0.00 O HETATM 24 C21 UNL 1 3.696 0.848 -0.012 1.00 0.00 C HETATM 25 O4 UNL 1 4.312 1.860 -0.794 1.00 0.00 O HETATM 26 C22 UNL 1 5.432 1.233 -1.329 1.00 0.00 C HETATM 27 C23 UNL 1 5.882 1.919 -2.597 1.00 0.00 C HETATM 28 O5 UNL 1 4.829 1.849 -3.496 1.00 0.00 O HETATM 29 C24 UNL 1 6.562 1.448 -0.270 1.00 0.00 C HETATM 30 O6 UNL 1 7.595 0.785 -0.446 1.00 0.00 O HETATM 31 C25 UNL 1 8.665 0.184 -0.650 1.00 0.00 C HETATM 32 O7 UNL 1 8.539 -1.070 -1.257 1.00 0.00 O HETATM 33 C26 UNL 1 9.709 -1.666 -1.625 1.00 0.00 C HETATM 34 C27 UNL 1 9.315 -2.917 -2.432 1.00 0.00 C HETATM 35 O8 UNL 1 8.537 -3.715 -1.583 1.00 0.00 O HETATM 36 C28 UNL 1 10.451 -2.089 -0.371 1.00 0.00 C HETATM 37 O9 UNL 1 9.617 -2.996 0.323 1.00 0.00 O HETATM 38 C29 UNL 1 10.676 -0.835 0.446 1.00 0.00 C HETATM 39 O10 UNL 1 11.555 -0.022 -0.230 1.00 0.00 O HETATM 40 C30 UNL 1 9.357 -0.150 0.707 1.00 0.00 C HETATM 41 O11 UNL 1 8.554 -0.908 1.509 1.00 0.00 O HETATM 42 C31 UNL 1 5.816 1.436 1.047 1.00 0.00 C HETATM 43 O12 UNL 1 6.582 1.353 2.162 1.00 0.00 O HETATM 44 C32 UNL 1 4.740 0.329 0.939 1.00 0.00 C HETATM 45 O13 UNL 1 4.262 0.120 2.225 1.00 0.00 O HETATM 46 C33 UNL 1 0.550 1.747 -0.566 1.00 0.00 C HETATM 47 C34 UNL 1 0.943 2.999 0.196 1.00 0.00 C HETATM 48 C35 UNL 1 0.989 1.992 -2.004 1.00 0.00 C HETATM 49 C36 UNL 1 -0.914 1.482 -0.546 1.00 0.00 C HETATM 50 C37 UNL 1 -1.506 2.273 0.594 1.00 0.00 C HETATM 51 C38 UNL 1 -2.607 1.562 1.344 1.00 0.00 C HETATM 52 C39 UNL 1 -3.548 0.961 0.367 1.00 0.00 C HETATM 53 C40 UNL 1 -4.107 2.009 -0.606 1.00 0.00 C HETATM 54 C41 UNL 1 -6.921 -0.584 0.507 1.00 0.00 C HETATM 55 C42 UNL 1 -7.877 -1.129 -0.510 1.00 0.00 C HETATM 56 H1 UNL 1 -9.526 0.905 0.902 1.00 0.00 H HETATM 57 H2 UNL 1 -10.880 0.388 -0.102 1.00 0.00 H HETATM 58 H3 UNL 1 -9.335 0.885 -0.910 1.00 0.00 H HETATM 59 H4 UNL 1 -10.800 -1.370 -1.419 1.00 0.00 H HETATM 60 H5 UNL 1 -10.798 -2.600 -0.084 1.00 0.00 H HETATM 61 H6 UNL 1 -9.541 -2.674 -1.337 1.00 0.00 H HETATM 62 H7 UNL 1 -10.133 -0.805 2.008 1.00 0.00 H HETATM 63 H8 UNL 1 -9.866 -2.494 1.580 1.00 0.00 H HETATM 64 H9 UNL 1 -8.194 -2.298 3.083 1.00 0.00 H HETATM 65 H10 UNL 1 -8.094 -0.517 3.020 1.00 0.00 H HETATM 66 H11 UNL 1 -5.186 -3.933 0.563 1.00 0.00 H HETATM 67 H12 UNL 1 -5.237 -2.515 2.590 1.00 0.00 H HETATM 68 H13 UNL 1 -6.038 -1.285 3.538 1.00 0.00 H HETATM 69 H14 UNL 1 -4.487 0.189 3.125 1.00 0.00 H HETATM 70 H15 UNL 1 -3.612 -1.032 2.231 1.00 0.00 H HETATM 71 H16 UNL 1 -6.300 1.971 0.681 1.00 0.00 H HETATM 72 H17 UNL 1 -6.118 1.360 2.407 1.00 0.00 H HETATM 73 H18 UNL 1 -4.988 2.528 1.709 1.00 0.00 H HETATM 74 H19 UNL 1 -5.705 -1.247 -1.789 1.00 0.00 H HETATM 75 H20 UNL 1 -3.720 0.292 -2.309 1.00 0.00 H HETATM 76 H21 UNL 1 -3.329 -1.466 -1.908 1.00 0.00 H HETATM 77 H22 UNL 1 -2.966 -1.038 0.337 1.00 0.00 H HETATM 78 H23 UNL 1 -1.193 -1.646 -1.950 1.00 0.00 H HETATM 79 H24 UNL 1 -1.782 -0.106 -2.768 1.00 0.00 H HETATM 80 H25 UNL 1 -0.089 -0.359 -2.357 1.00 0.00 H HETATM 81 H26 UNL 1 -0.250 -1.707 -0.213 1.00 0.00 H HETATM 82 H27 UNL 1 -1.278 -1.260 1.132 1.00 0.00 H HETATM 83 H28 UNL 1 0.295 0.384 1.827 1.00 0.00 H HETATM 84 H29 UNL 1 1.299 -1.007 1.391 1.00 0.00 H HETATM 85 H30 UNL 1 1.762 0.023 -0.882 1.00 0.00 H HETATM 86 H31 UNL 1 3.504 0.051 -0.790 1.00 0.00 H HETATM 87 H32 UNL 1 5.211 0.180 -1.462 1.00 0.00 H HETATM 88 H33 UNL 1 6.742 1.340 -3.018 1.00 0.00 H HETATM 89 H34 UNL 1 6.204 2.959 -2.395 1.00 0.00 H HETATM 90 H35 UNL 1 4.998 1.122 -4.132 1.00 0.00 H HETATM 91 H36 UNL 1 6.762 2.569 -0.479 1.00 0.00 H HETATM 92 H37 UNL 1 9.528 0.735 -1.164 1.00 0.00 H HETATM 93 H38 UNL 1 10.381 -1.040 -2.230 1.00 0.00 H HETATM 94 H39 UNL 1 8.724 -2.655 -3.318 1.00 0.00 H HETATM 95 H40 UNL 1 10.216 -3.433 -2.786 1.00 0.00 H HETATM 96 H41 UNL 1 8.968 -4.592 -1.501 1.00 0.00 H HETATM 97 H42 UNL 1 11.420 -2.565 -0.595 1.00 0.00 H HETATM 98 H43 UNL 1 10.030 -3.234 1.207 1.00 0.00 H HETATM 99 H44 UNL 1 11.055 -1.151 1.438 1.00 0.00 H HETATM 100 H45 UNL 1 11.848 0.753 0.308 1.00 0.00 H HETATM 101 H46 UNL 1 9.588 0.816 1.193 1.00 0.00 H HETATM 102 H47 UNL 1 8.860 -0.787 2.459 1.00 0.00 H HETATM 103 H48 UNL 1 5.202 2.381 1.121 1.00 0.00 H HETATM 104 H49 UNL 1 6.199 0.823 2.895 1.00 0.00 H HETATM 105 H50 UNL 1 5.223 -0.617 0.603 1.00 0.00 H HETATM 106 H51 UNL 1 4.787 -0.607 2.651 1.00 0.00 H HETATM 107 H52 UNL 1 0.194 3.810 0.148 1.00 0.00 H HETATM 108 H53 UNL 1 1.871 3.447 -0.279 1.00 0.00 H HETATM 109 H54 UNL 1 1.226 2.828 1.229 1.00 0.00 H HETATM 110 H55 UNL 1 1.665 1.205 -2.337 1.00 0.00 H HETATM 111 H56 UNL 1 1.545 2.950 -2.079 1.00 0.00 H HETATM 112 H57 UNL 1 0.098 1.999 -2.674 1.00 0.00 H HETATM 113 H58 UNL 1 -1.307 1.973 -1.481 1.00 0.00 H HETATM 114 H59 UNL 1 -1.929 3.257 0.273 1.00 0.00 H HETATM 115 H60 UNL 1 -0.771 2.539 1.386 1.00 0.00 H HETATM 116 H61 UNL 1 -2.202 0.758 1.992 1.00 0.00 H HETATM 117 H62 UNL 1 -3.026 2.309 2.038 1.00 0.00 H HETATM 118 H63 UNL 1 -3.561 2.119 -1.526 1.00 0.00 H HETATM 119 H64 UNL 1 -4.223 2.991 -0.125 1.00 0.00 H HETATM 120 H65 UNL 1 -5.156 1.727 -0.927 1.00 0.00 H HETATM 121 H66 UNL 1 -7.434 0.331 0.928 1.00 0.00 H HETATM 122 H67 UNL 1 -7.617 -2.101 -0.930 1.00 0.00 H HETATM 123 H68 UNL 1 -7.896 -0.398 -1.371 1.00 0.00 H CONECT 1 2 56 57 58 CONECT 2 3 4 55 CONECT 3 59 60 61 CONECT 4 5 62 63 CONECT 5 6 64 65 CONECT 6 7 10 54 CONECT 7 8 8 9 CONECT 9 66 CONECT 10 11 67 68 CONECT 11 12 69 70 CONECT 12 13 14 52 CONECT 13 71 72 73 CONECT 14 15 15 54 CONECT 15 16 74 CONECT 16 17 75 76 CONECT 17 18 52 77 CONECT 18 19 20 49 CONECT 19 78 79 80 CONECT 20 21 81 82 CONECT 21 22 83 84 CONECT 22 23 46 85 CONECT 23 24 CONECT 24 25 44 86 CONECT 25 26 CONECT 26 27 29 87 CONECT 27 28 88 89 CONECT 28 90 CONECT 29 30 42 91 CONECT 30 31 CONECT 31 32 40 92 CONECT 32 33 CONECT 33 34 36 93 CONECT 34 35 94 95 CONECT 35 96 CONECT 36 37 38 97 CONECT 37 98 CONECT 38 39 40 99 CONECT 39 100 CONECT 40 41 101 CONECT 41 102 CONECT 42 43 44 103 CONECT 43 104 CONECT 44 45 105 CONECT 45 106 CONECT 46 47 48 49 CONECT 47 107 108 109 CONECT 48 110 111 112 CONECT 49 50 113 CONECT 50 51 114 115 CONECT 51 52 116 117 CONECT 52 53 CONECT 53 118 119 120 CONECT 54 55 121 CONECT 55 122 123 END