COMPND HMDB0001137 HETATM 1 O1 UNL 1 12.126 0.388 -0.386 1.00 0.00 O HETATM 2 C1 UNL 1 10.963 0.272 -0.544 1.00 0.00 C HETATM 3 O2 UNL 1 10.278 1.129 -1.388 1.00 0.00 O HETATM 4 C2 UNL 1 10.180 -0.780 0.126 1.00 0.00 C HETATM 5 C3 UNL 1 8.894 -1.144 -0.525 1.00 0.00 C HETATM 6 C4 UNL 1 7.853 -1.297 0.357 1.00 0.00 C HETATM 7 C5 UNL 1 7.321 -2.494 0.962 1.00 0.00 C HETATM 8 N1 UNL 1 6.270 -2.119 1.470 1.00 0.00 N HETATM 9 C6 UNL 1 5.719 -1.036 1.557 1.00 0.00 C HETATM 10 C7 UNL 1 4.660 -0.437 2.074 1.00 0.00 C HETATM 11 C8 UNL 1 3.399 -0.390 1.404 1.00 0.00 C HETATM 12 N2 UNL 1 2.392 0.470 1.736 1.00 0.00 N HETATM 13 C9 UNL 1 1.331 0.474 0.855 1.00 0.00 C HETATM 14 C10 UNL 1 0.256 1.355 0.940 1.00 0.00 C HETATM 15 C11 UNL 1 -1.029 1.022 0.418 1.00 0.00 C HETATM 16 N3 UNL 1 -1.862 0.076 0.977 1.00 0.00 N HETATM 17 C12 UNL 1 -3.000 -0.135 0.116 1.00 0.00 C HETATM 18 C13 UNL 1 -4.094 -0.960 0.393 1.00 0.00 C HETATM 19 C14 UNL 1 -5.427 -0.265 0.589 1.00 0.00 C HETATM 20 N4 UNL 1 -5.854 0.779 -0.089 1.00 0.00 N HETATM 21 C15 UNL 1 -7.111 0.987 -0.056 1.00 0.00 C HETATM 22 C16 UNL 1 -8.040 1.850 -0.856 1.00 0.00 C HETATM 23 O3 UNL 1 -8.006 1.131 -2.194 1.00 0.00 O HETATM 24 C17 UNL 1 -7.682 -0.017 0.750 1.00 0.00 C HETATM 25 C18 UNL 1 -9.093 -0.109 1.076 1.00 0.00 C HETATM 26 C19 UNL 1 -9.489 1.002 2.008 1.00 0.00 C HETATM 27 O4 UNL 1 -10.663 1.305 2.098 1.00 0.00 O HETATM 28 O5 UNL 1 -8.517 1.641 2.700 1.00 0.00 O HETATM 29 C20 UNL 1 -6.564 -0.806 1.133 1.00 0.00 C HETATM 30 C21 UNL 1 -6.745 -2.037 1.926 1.00 0.00 C HETATM 31 C22 UNL 1 -6.851 -3.244 1.064 1.00 0.00 C HETATM 32 C23 UNL 1 -8.010 -3.211 0.133 1.00 0.00 C HETATM 33 O6 UNL 1 -9.129 -3.327 0.550 1.00 0.00 O HETATM 34 O7 UNL 1 -7.733 -3.041 -1.188 1.00 0.00 O HETATM 35 C24 UNL 1 -2.749 0.638 -1.060 1.00 0.00 C HETATM 36 C25 UNL 1 -3.546 0.617 -2.261 1.00 0.00 C HETATM 37 C26 UNL 1 -3.996 1.844 -2.829 1.00 0.00 C HETATM 38 O8 UNL 1 -4.139 2.030 -4.072 1.00 0.00 O HETATM 39 O9 UNL 1 -4.280 2.878 -1.964 1.00 0.00 O HETATM 40 C27 UNL 1 -1.586 1.372 -0.759 1.00 0.00 C HETATM 41 C28 UNL 1 -1.191 2.477 -1.697 1.00 0.00 C HETATM 42 C29 UNL 1 -1.194 3.818 -1.015 1.00 0.00 C HETATM 43 C30 UNL 1 -2.002 3.953 0.165 1.00 0.00 C HETATM 44 O10 UNL 1 -1.716 4.918 0.963 1.00 0.00 O HETATM 45 O11 UNL 1 -3.028 3.202 0.558 1.00 0.00 O HETATM 46 C31 UNL 1 1.678 -0.506 -0.124 1.00 0.00 C HETATM 47 C32 UNL 1 0.877 -0.935 -1.251 1.00 0.00 C HETATM 48 C33 UNL 1 1.049 0.030 -2.383 1.00 0.00 C HETATM 49 O12 UNL 1 0.463 -0.243 -3.441 1.00 0.00 O HETATM 50 O13 UNL 1 1.810 1.181 -2.292 1.00 0.00 O HETATM 51 C34 UNL 1 2.873 -1.054 0.276 1.00 0.00 C HETATM 52 C35 UNL 1 3.587 -2.237 -0.267 1.00 0.00 C HETATM 53 C36 UNL 1 4.532 -2.028 -1.348 1.00 0.00 C HETATM 54 C37 UNL 1 5.526 -3.152 -1.451 1.00 0.00 C HETATM 55 O14 UNL 1 6.717 -2.820 -1.511 1.00 0.00 O HETATM 56 O15 UNL 1 5.190 -4.453 -1.475 1.00 0.00 O HETATM 57 C38 UNL 1 6.778 -0.262 0.734 1.00 0.00 C HETATM 58 C39 UNL 1 6.842 1.009 0.293 1.00 0.00 C HETATM 59 C40 UNL 1 7.839 1.637 1.364 1.00 0.00 C HETATM 60 O16 UNL 1 7.901 1.000 2.419 1.00 0.00 O HETATM 61 O17 UNL 1 8.521 2.726 1.178 1.00 0.00 O HETATM 62 H1 UNL 1 10.428 2.149 -1.146 1.00 0.00 H HETATM 63 H2 UNL 1 10.845 -1.707 0.248 1.00 0.00 H HETATM 64 H3 UNL 1 10.008 -0.424 1.158 1.00 0.00 H HETATM 65 H4 UNL 1 8.676 -0.401 -1.355 1.00 0.00 H HETATM 66 H5 UNL 1 9.122 -2.115 -1.139 1.00 0.00 H HETATM 67 H6 UNL 1 7.930 -3.446 0.953 1.00 0.00 H HETATM 68 H7 UNL 1 5.841 -2.957 2.297 1.00 0.00 H HETATM 69 H8 UNL 1 4.970 0.625 2.374 1.00 0.00 H HETATM 70 H9 UNL 1 4.380 -0.920 3.057 1.00 0.00 H HETATM 71 H10 UNL 1 2.331 1.018 2.686 1.00 0.00 H HETATM 72 H11 UNL 1 0.596 2.278 0.358 1.00 0.00 H HETATM 73 H12 UNL 1 0.035 1.737 1.928 1.00 0.00 H HETATM 74 H13 UNL 1 -1.724 -0.511 1.761 1.00 0.00 H HETATM 75 H14 UNL 1 -4.212 -1.744 -0.486 1.00 0.00 H HETATM 76 H15 UNL 1 -4.017 -1.602 1.291 1.00 0.00 H HETATM 77 H16 UNL 1 -5.152 1.564 -0.277 1.00 0.00 H HETATM 78 H17 UNL 1 -8.961 1.994 -0.580 1.00 0.00 H HETATM 79 H18 UNL 1 -7.448 2.781 -1.198 1.00 0.00 H HETATM 80 H19 UNL 1 -8.072 0.122 -1.998 1.00 0.00 H HETATM 81 H20 UNL 1 -9.674 -0.063 0.168 1.00 0.00 H HETATM 82 H21 UNL 1 -9.300 -1.032 1.696 1.00 0.00 H HETATM 83 H22 UNL 1 -7.725 2.073 2.295 1.00 0.00 H HETATM 84 H23 UNL 1 -5.730 -2.134 2.487 1.00 0.00 H HETATM 85 H24 UNL 1 -7.512 -1.912 2.691 1.00 0.00 H HETATM 86 H25 UNL 1 -5.906 -3.447 0.572 1.00 0.00 H HETATM 87 H26 UNL 1 -7.039 -4.112 1.799 1.00 0.00 H HETATM 88 H27 UNL 1 -8.321 -2.645 -1.899 1.00 0.00 H HETATM 89 H28 UNL 1 -2.809 0.131 -3.045 1.00 0.00 H HETATM 90 H29 UNL 1 -4.272 -0.194 -2.159 1.00 0.00 H HETATM 91 H30 UNL 1 -4.575 2.714 -1.056 1.00 0.00 H HETATM 92 H31 UNL 1 -1.636 2.409 -2.615 1.00 0.00 H HETATM 93 H32 UNL 1 -0.155 2.266 -1.791 1.00 0.00 H HETATM 94 H33 UNL 1 -1.675 4.550 -1.833 1.00 0.00 H HETATM 95 H34 UNL 1 -0.200 4.280 -0.894 1.00 0.00 H HETATM 96 H35 UNL 1 -3.188 2.692 1.379 1.00 0.00 H HETATM 97 H36 UNL 1 1.245 -1.905 -1.608 1.00 0.00 H HETATM 98 H37 UNL 1 -0.203 -1.066 -1.031 1.00 0.00 H HETATM 99 H38 UNL 1 1.595 1.983 -1.709 1.00 0.00 H HETATM 100 H39 UNL 1 3.970 -2.861 0.587 1.00 0.00 H HETATM 101 H40 UNL 1 2.717 -2.922 -0.621 1.00 0.00 H HETATM 102 H41 UNL 1 3.955 -2.238 -2.375 1.00 0.00 H HETATM 103 H42 UNL 1 4.888 -1.040 -1.455 1.00 0.00 H HETATM 104 H43 UNL 1 4.311 -4.738 -1.068 1.00 0.00 H HETATM 105 H44 UNL 1 5.891 1.597 0.251 1.00 0.00 H HETATM 106 H45 UNL 1 7.386 1.225 -0.638 1.00 0.00 H HETATM 107 H46 UNL 1 8.883 3.274 1.947 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 4 CONECT 3 62 CONECT 4 5 63 64 CONECT 5 6 65 66 CONECT 6 7 7 57 CONECT 7 8 67 CONECT 8 9 68 CONECT 9 10 57 57 CONECT 10 11 69 70 CONECT 11 12 51 51 CONECT 12 13 71 CONECT 13 14 46 46 CONECT 14 15 72 73 CONECT 15 16 40 40 CONECT 16 17 74 CONECT 17 18 35 35 CONECT 18 19 75 76 CONECT 19 20 29 29 CONECT 20 21 77 CONECT 21 22 24 24 CONECT 22 23 78 79 CONECT 23 80 CONECT 24 25 29 CONECT 25 26 81 82 CONECT 26 27 27 28 CONECT 28 83 CONECT 29 30 CONECT 30 31 84 85 CONECT 31 32 86 87 CONECT 32 33 33 34 CONECT 34 88 CONECT 35 36 40 CONECT 36 37 89 90 CONECT 37 38 38 39 CONECT 39 91 CONECT 40 41 CONECT 41 42 92 93 CONECT 42 43 94 95 CONECT 43 44 44 45 CONECT 45 96 CONECT 46 47 51 CONECT 47 48 97 98 CONECT 48 49 49 50 CONECT 50 99 CONECT 51 52 CONECT 52 53 100 101 CONECT 53 54 102 103 CONECT 54 55 55 56 CONECT 56 104 CONECT 57 58 CONECT 58 59 105 106 CONECT 59 60 60 61 CONECT 61 107 END