COMPND HMDB0038045 HETATM 1 C1 UNL 1 -12.240 3.238 -0.117 1.00 0.00 C HETATM 2 O1 UNL 1 -12.672 2.154 0.658 1.00 0.00 O HETATM 3 C2 UNL 1 -11.905 1.069 1.001 1.00 0.00 C HETATM 4 C3 UNL 1 -10.573 0.914 0.611 1.00 0.00 C HETATM 5 C4 UNL 1 -9.816 -0.174 0.959 1.00 0.00 C HETATM 6 C5 UNL 1 -8.447 -0.292 0.498 1.00 0.00 C HETATM 7 C6 UNL 1 -7.623 -1.274 0.801 1.00 0.00 C HETATM 8 C7 UNL 1 -6.244 -1.336 0.299 1.00 0.00 C HETATM 9 O2 UNL 1 -5.469 -2.255 0.589 1.00 0.00 O HETATM 10 O3 UNL 1 -5.788 -0.336 -0.529 1.00 0.00 O HETATM 11 C8 UNL 1 -4.469 -0.302 -1.086 1.00 0.00 C HETATM 12 C9 UNL 1 -3.873 1.009 -0.678 1.00 0.00 C HETATM 13 O4 UNL 1 -2.774 1.430 -1.280 1.00 0.00 O HETATM 14 C10 UNL 1 -1.700 1.941 -0.612 1.00 0.00 C HETATM 15 C11 UNL 1 -0.479 1.142 -0.999 1.00 0.00 C HETATM 16 O5 UNL 1 -0.882 -0.082 -1.566 1.00 0.00 O HETATM 17 C12 UNL 1 -0.116 -1.219 -1.443 1.00 0.00 C HETATM 18 C13 UNL 1 -0.629 -2.471 -1.828 1.00 0.00 C HETATM 19 C14 UNL 1 0.125 -3.611 -1.718 1.00 0.00 C HETATM 20 O6 UNL 1 -0.376 -4.874 -2.099 1.00 0.00 O HETATM 21 C15 UNL 1 1.415 -3.620 -1.232 1.00 0.00 C HETATM 22 C16 UNL 1 2.161 -4.772 -1.129 1.00 0.00 C HETATM 23 O7 UNL 1 1.684 -5.887 -1.475 1.00 0.00 O HETATM 24 C17 UNL 1 3.452 -4.698 -0.637 1.00 0.00 C HETATM 25 C18 UNL 1 3.918 -3.439 -0.275 1.00 0.00 C HETATM 26 C19 UNL 1 5.262 -3.229 0.245 1.00 0.00 C HETATM 27 C20 UNL 1 6.150 -4.218 0.524 1.00 0.00 C HETATM 28 C21 UNL 1 7.453 -3.983 0.975 1.00 0.00 C HETATM 29 C22 UNL 1 7.876 -2.661 1.149 1.00 0.00 C HETATM 30 O8 UNL 1 9.162 -2.461 1.591 1.00 0.00 O HETATM 31 C23 UNL 1 9.867 -1.272 1.681 1.00 0.00 C HETATM 32 O9 UNL 1 9.591 -0.677 2.935 1.00 0.00 O HETATM 33 C24 UNL 1 10.025 0.655 2.915 1.00 0.00 C HETATM 34 C25 UNL 1 9.919 1.210 4.270 1.00 0.00 C HETATM 35 O10 UNL 1 9.483 0.549 5.244 1.00 0.00 O HETATM 36 O11 UNL 1 10.310 2.514 4.506 1.00 0.00 O HETATM 37 C26 UNL 1 11.408 0.812 2.383 1.00 0.00 C HETATM 38 O12 UNL 1 12.121 1.653 3.267 1.00 0.00 O HETATM 39 C27 UNL 1 12.130 -0.526 2.390 1.00 0.00 C HETATM 40 O13 UNL 1 13.440 -0.408 1.994 1.00 0.00 O HETATM 41 C28 UNL 1 11.335 -1.462 1.488 1.00 0.00 C HETATM 42 O14 UNL 1 11.804 -2.744 1.621 1.00 0.00 O HETATM 43 C29 UNL 1 7.004 -1.671 0.880 1.00 0.00 C HETATM 44 O15 UNL 1 7.324 -0.327 1.027 1.00 0.00 O HETATM 45 C30 UNL 1 5.698 -1.913 0.429 1.00 0.00 C HETATM 46 O16 UNL 1 3.142 -2.390 -0.402 1.00 0.00 O HETATM 47 C31 UNL 1 1.921 -2.391 -0.855 1.00 0.00 C HETATM 48 C32 UNL 1 1.174 -1.239 -0.959 1.00 0.00 C HETATM 49 O17 UNL 1 0.384 1.770 -1.882 1.00 0.00 O HETATM 50 C33 UNL 1 0.898 2.971 -1.504 1.00 0.00 C HETATM 51 C34 UNL 1 2.268 2.992 -0.980 1.00 0.00 C HETATM 52 O18 UNL 1 3.045 1.996 -0.932 1.00 0.00 O HETATM 53 O19 UNL 1 2.833 4.184 -0.470 1.00 0.00 O HETATM 54 C35 UNL 1 -0.084 3.766 -0.676 1.00 0.00 C HETATM 55 O20 UNL 1 0.049 3.669 0.671 1.00 0.00 O HETATM 56 C36 UNL 1 -1.498 3.394 -1.080 1.00 0.00 C HETATM 57 O21 UNL 1 -2.369 4.260 -0.459 1.00 0.00 O HETATM 58 O22 UNL 1 -4.907 1.957 -0.991 1.00 0.00 O HETATM 59 C37 UNL 1 -4.977 2.165 -2.347 1.00 0.00 C HETATM 60 C38 UNL 1 -6.384 2.602 -2.666 1.00 0.00 C HETATM 61 O23 UNL 1 -6.731 2.883 -3.838 1.00 0.00 O HETATM 62 O24 UNL 1 -7.322 2.699 -1.660 1.00 0.00 O HETATM 63 C39 UNL 1 -4.547 1.031 -3.208 1.00 0.00 C HETATM 64 O25 UNL 1 -5.339 1.068 -4.383 1.00 0.00 O HETATM 65 C40 UNL 1 -4.711 -0.340 -2.595 1.00 0.00 C HETATM 66 O26 UNL 1 -3.834 -1.208 -3.237 1.00 0.00 O HETATM 67 C41 UNL 1 -10.375 -1.161 1.723 1.00 0.00 C HETATM 68 C42 UNL 1 -11.713 -1.015 2.121 1.00 0.00 C HETATM 69 C43 UNL 1 -12.464 0.080 1.765 1.00 0.00 C HETATM 70 O27 UNL 1 -13.795 0.176 2.185 1.00 0.00 O HETATM 71 H1 UNL 1 -11.515 3.884 0.425 1.00 0.00 H HETATM 72 H2 UNL 1 -13.121 3.888 -0.365 1.00 0.00 H HETATM 73 H3 UNL 1 -11.787 2.893 -1.089 1.00 0.00 H HETATM 74 H4 UNL 1 -10.163 1.707 0.010 1.00 0.00 H HETATM 75 H5 UNL 1 -8.012 0.473 -0.164 1.00 0.00 H HETATM 76 H6 UNL 1 -7.962 -2.070 1.445 1.00 0.00 H HETATM 77 H7 UNL 1 -3.971 -1.202 -0.705 1.00 0.00 H HETATM 78 H8 UNL 1 -3.806 1.075 0.415 1.00 0.00 H HETATM 79 H9 UNL 1 -1.742 1.997 0.468 1.00 0.00 H HETATM 80 H10 UNL 1 0.099 0.833 -0.068 1.00 0.00 H HETATM 81 H11 UNL 1 -1.640 -2.490 -2.212 1.00 0.00 H HETATM 82 H12 UNL 1 -1.323 -4.885 -2.460 1.00 0.00 H HETATM 83 H13 UNL 1 4.081 -5.563 -0.533 1.00 0.00 H HETATM 84 H14 UNL 1 5.840 -5.252 0.397 1.00 0.00 H HETATM 85 H15 UNL 1 8.109 -4.801 1.183 1.00 0.00 H HETATM 86 H16 UNL 1 9.472 -0.573 0.880 1.00 0.00 H HETATM 87 H17 UNL 1 9.343 1.263 2.247 1.00 0.00 H HETATM 88 H18 UNL 1 10.232 3.000 5.385 1.00 0.00 H HETATM 89 H19 UNL 1 11.462 1.322 1.399 1.00 0.00 H HETATM 90 H20 UNL 1 13.082 1.593 3.137 1.00 0.00 H HETATM 91 H21 UNL 1 12.083 -0.917 3.432 1.00 0.00 H HETATM 92 H22 UNL 1 14.033 -0.504 2.803 1.00 0.00 H HETATM 93 H23 UNL 1 11.568 -1.166 0.421 1.00 0.00 H HETATM 94 H24 UNL 1 11.608 -3.144 2.526 1.00 0.00 H HETATM 95 H25 UNL 1 6.721 0.444 0.847 1.00 0.00 H HETATM 96 H26 UNL 1 5.024 -1.119 0.221 1.00 0.00 H HETATM 97 H27 UNL 1 1.599 -0.270 -0.654 1.00 0.00 H HETATM 98 H28 UNL 1 0.956 3.570 -2.483 1.00 0.00 H HETATM 99 H29 UNL 1 2.779 4.266 0.558 1.00 0.00 H HETATM 100 H30 UNL 1 -0.010 4.869 -0.920 1.00 0.00 H HETATM 101 H31 UNL 1 0.429 2.882 1.064 1.00 0.00 H HETATM 102 H32 UNL 1 -1.625 3.460 -2.184 1.00 0.00 H HETATM 103 H33 UNL 1 -2.673 3.947 0.423 1.00 0.00 H HETATM 104 H34 UNL 1 -4.363 3.085 -2.580 1.00 0.00 H HETATM 105 H35 UNL 1 -8.179 3.206 -1.815 1.00 0.00 H HETATM 106 H36 UNL 1 -3.504 1.204 -3.593 1.00 0.00 H HETATM 107 H37 UNL 1 -5.962 0.309 -4.425 1.00 0.00 H HETATM 108 H38 UNL 1 -5.730 -0.692 -2.852 1.00 0.00 H HETATM 109 H39 UNL 1 -3.908 -2.136 -2.942 1.00 0.00 H HETATM 110 H40 UNL 1 -9.864 -2.052 2.047 1.00 0.00 H HETATM 111 H41 UNL 1 -12.149 -1.799 2.724 1.00 0.00 H HETATM 112 H42 UNL 1 -14.213 -0.552 2.751 1.00 0.00 H CONECT 1 2 71 72 73 CONECT 2 3 CONECT 3 4 4 69 CONECT 4 5 74 CONECT 5 6 67 67 CONECT 6 7 7 75 CONECT 7 8 76 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 65 77 CONECT 12 13 58 78 CONECT 13 14 CONECT 14 15 56 79 CONECT 15 16 49 80 CONECT 16 17 CONECT 17 18 18 48 CONECT 18 19 81 CONECT 19 20 21 21 CONECT 20 82 CONECT 21 22 47 CONECT 22 23 23 24 CONECT 24 25 25 83 CONECT 25 26 46 CONECT 26 27 27 45 CONECT 27 28 84 CONECT 28 29 29 85 CONECT 29 30 43 CONECT 30 31 CONECT 31 32 41 86 CONECT 32 33 CONECT 33 34 37 87 CONECT 34 35 35 36 CONECT 36 88 CONECT 37 38 39 89 CONECT 38 90 CONECT 39 40 41 91 CONECT 40 92 CONECT 41 42 93 CONECT 42 94 CONECT 43 44 45 45 CONECT 44 95 CONECT 45 96 CONECT 46 47 CONECT 47 48 48 CONECT 48 97 CONECT 49 50 CONECT 50 51 54 98 CONECT 51 52 52 53 CONECT 53 99 CONECT 54 55 56 100 CONECT 55 101 CONECT 56 57 102 CONECT 57 103 CONECT 58 59 CONECT 59 60 63 104 CONECT 60 61 61 62 CONECT 62 105 CONECT 63 64 65 106 CONECT 64 107 CONECT 65 66 108 CONECT 66 109 CONECT 67 68 110 CONECT 68 69 69 111 CONECT 69 70 CONECT 70 112 END