COMPND HMDB0301322 HETATM 1 C1 UNL 1 -18.879 -0.685 -0.191 1.00 0.00 C HETATM 2 C2 UNL 1 -18.592 0.745 -0.582 1.00 0.00 C HETATM 3 C3 UNL 1 -17.552 0.797 -1.673 1.00 0.00 C HETATM 4 C4 UNL 1 -16.408 1.427 -1.492 1.00 0.00 C HETATM 5 C5 UNL 1 -15.399 1.472 -2.560 1.00 0.00 C HETATM 6 C6 UNL 1 -14.095 0.826 -2.087 1.00 0.00 C HETATM 7 O1 UNL 1 -13.645 1.550 -0.974 1.00 0.00 O HETATM 8 C7 UNL 1 -14.399 -0.610 -1.764 1.00 0.00 C HETATM 9 O2 UNL 1 -14.827 -1.231 -2.918 1.00 0.00 O HETATM 10 C8 UNL 1 -13.185 -1.307 -1.232 1.00 0.00 C HETATM 11 C9 UNL 1 -12.986 -1.431 0.064 1.00 0.00 C HETATM 12 C10 UNL 1 -11.778 -2.125 0.575 1.00 0.00 C HETATM 13 O3 UNL 1 -10.888 -2.291 -0.463 1.00 0.00 O HETATM 14 C11 UNL 1 -11.129 -1.199 1.602 1.00 0.00 C HETATM 15 C12 UNL 1 -9.902 -1.883 2.150 1.00 0.00 C HETATM 16 C13 UNL 1 -9.161 -1.109 3.164 1.00 0.00 C HETATM 17 C14 UNL 1 -8.647 0.233 2.858 1.00 0.00 C HETATM 18 C15 UNL 1 -7.681 0.389 1.774 1.00 0.00 C HETATM 19 C16 UNL 1 -8.073 0.129 0.375 1.00 0.00 C HETATM 20 C17 UNL 1 -6.838 0.379 -0.514 1.00 0.00 C HETATM 21 C18 UNL 1 -7.166 0.152 -1.935 1.00 0.00 C HETATM 22 O4 UNL 1 -8.335 -0.164 -2.223 1.00 0.00 O HETATM 23 S1 UNL 1 -6.040 0.286 -3.290 1.00 0.00 S HETATM 24 C19 UNL 1 -4.318 0.476 -2.800 1.00 0.00 C HETATM 25 C20 UNL 1 -3.758 -0.799 -2.234 1.00 0.00 C HETATM 26 N1 UNL 1 -2.392 -0.694 -1.783 1.00 0.00 N HETATM 27 C21 UNL 1 -2.087 0.222 -0.744 1.00 0.00 C HETATM 28 O5 UNL 1 -2.988 0.932 -0.232 1.00 0.00 O HETATM 29 C22 UNL 1 -0.682 0.332 -0.261 1.00 0.00 C HETATM 30 C23 UNL 1 -0.612 1.351 0.859 1.00 0.00 C HETATM 31 N2 UNL 1 0.732 1.482 1.397 1.00 0.00 N HETATM 32 C24 UNL 1 1.861 1.879 0.646 1.00 0.00 C HETATM 33 O6 UNL 1 1.705 2.143 -0.577 1.00 0.00 O HETATM 34 C25 UNL 1 3.172 1.970 1.311 1.00 0.00 C HETATM 35 O7 UNL 1 3.023 1.643 2.671 1.00 0.00 O HETATM 36 C26 UNL 1 4.163 0.957 0.766 1.00 0.00 C HETATM 37 C27 UNL 1 4.447 1.115 -0.687 1.00 0.00 C HETATM 38 C28 UNL 1 3.676 -0.464 1.056 1.00 0.00 C HETATM 39 C29 UNL 1 5.432 1.142 1.558 1.00 0.00 C HETATM 40 O8 UNL 1 6.459 0.301 1.205 1.00 0.00 O HETATM 41 P1 UNL 1 7.766 0.658 2.217 1.00 0.00 P HETATM 42 O9 UNL 1 7.417 1.744 3.223 1.00 0.00 O HETATM 43 O10 UNL 1 8.269 -0.726 3.059 1.00 0.00 O HETATM 44 O11 UNL 1 9.044 1.194 1.253 1.00 0.00 O HETATM 45 P2 UNL 1 10.388 1.360 2.253 1.00 0.00 P HETATM 46 O12 UNL 1 10.892 2.785 2.115 1.00 0.00 O HETATM 47 O13 UNL 1 9.978 1.137 3.885 1.00 0.00 O HETATM 48 O14 UNL 1 11.672 0.349 1.789 1.00 0.00 O HETATM 49 C30 UNL 1 12.437 0.941 0.788 1.00 0.00 C HETATM 50 C31 UNL 1 13.565 0.054 0.390 1.00 0.00 C HETATM 51 O15 UNL 1 14.366 0.598 -0.606 1.00 0.00 O HETATM 52 C32 UNL 1 15.013 -0.414 -1.265 1.00 0.00 C HETATM 53 N3 UNL 1 16.455 -0.326 -1.151 1.00 0.00 N HETATM 54 C33 UNL 1 17.381 -1.267 -0.947 1.00 0.00 C HETATM 55 N4 UNL 1 18.614 -0.727 -0.908 1.00 0.00 N HETATM 56 C34 UNL 1 18.491 0.593 -1.089 1.00 0.00 C HETATM 57 C35 UNL 1 19.421 1.609 -1.138 1.00 0.00 C HETATM 58 N5 UNL 1 20.791 1.272 -0.971 1.00 0.00 N HETATM 59 N6 UNL 1 18.972 2.860 -1.339 1.00 0.00 N HETATM 60 C36 UNL 1 17.667 3.147 -1.493 1.00 0.00 C HETATM 61 N7 UNL 1 16.792 2.129 -1.439 1.00 0.00 N HETATM 62 C37 UNL 1 17.135 0.848 -1.243 1.00 0.00 C HETATM 63 C38 UNL 1 14.482 -1.731 -0.762 1.00 0.00 C HETATM 64 O16 UNL 1 14.339 -2.698 -1.707 1.00 0.00 O HETATM 65 C39 UNL 1 13.199 -1.295 -0.101 1.00 0.00 C HETATM 66 O17 UNL 1 12.093 -1.387 -0.887 1.00 0.00 O HETATM 67 P3 UNL 1 10.901 -2.422 -0.436 1.00 0.00 P HETATM 68 O18 UNL 1 9.814 -1.639 0.271 1.00 0.00 O HETATM 69 O19 UNL 1 10.157 -3.234 -1.713 1.00 0.00 O HETATM 70 O20 UNL 1 11.404 -3.609 0.690 1.00 0.00 O HETATM 71 H1 UNL 1 -19.912 -0.742 0.248 1.00 0.00 H HETATM 72 H2 UNL 1 -18.114 -1.015 0.531 1.00 0.00 H HETATM 73 H3 UNL 1 -18.817 -1.335 -1.078 1.00 0.00 H HETATM 74 H4 UNL 1 -18.220 1.313 0.280 1.00 0.00 H HETATM 75 H5 UNL 1 -19.534 1.194 -0.983 1.00 0.00 H HETATM 76 H6 UNL 1 -17.737 0.312 -2.619 1.00 0.00 H HETATM 77 H7 UNL 1 -16.224 1.910 -0.546 1.00 0.00 H HETATM 78 H8 UNL 1 -15.169 2.526 -2.889 1.00 0.00 H HETATM 79 H9 UNL 1 -15.791 0.955 -3.457 1.00 0.00 H HETATM 80 H10 UNL 1 -13.373 0.848 -2.922 1.00 0.00 H HETATM 81 H11 UNL 1 -14.003 1.175 -0.135 1.00 0.00 H HETATM 82 H12 UNL 1 -15.209 -0.609 -0.982 1.00 0.00 H HETATM 83 H13 UNL 1 -14.736 -2.221 -2.799 1.00 0.00 H HETATM 84 H14 UNL 1 -12.462 -1.716 -1.936 1.00 0.00 H HETATM 85 H15 UNL 1 -13.722 -1.017 0.757 1.00 0.00 H HETATM 86 H16 UNL 1 -12.026 -3.090 1.061 1.00 0.00 H HETATM 87 H17 UNL 1 -10.637 -1.439 -0.881 1.00 0.00 H HETATM 88 H18 UNL 1 -11.813 -0.963 2.421 1.00 0.00 H HETATM 89 H19 UNL 1 -10.855 -0.273 1.063 1.00 0.00 H HETATM 90 H20 UNL 1 -10.279 -2.818 2.732 1.00 0.00 H HETATM 91 H21 UNL 1 -9.245 -2.320 1.399 1.00 0.00 H HETATM 92 H22 UNL 1 -8.259 -1.728 3.514 1.00 0.00 H HETATM 93 H23 UNL 1 -9.765 -1.009 4.129 1.00 0.00 H HETATM 94 H24 UNL 1 -8.205 0.620 3.851 1.00 0.00 H HETATM 95 H25 UNL 1 -9.527 0.935 2.648 1.00 0.00 H HETATM 96 H26 UNL 1 -7.304 1.459 1.813 1.00 0.00 H HETATM 97 H27 UNL 1 -6.708 -0.184 1.980 1.00 0.00 H HETATM 98 H28 UNL 1 -8.813 0.902 0.010 1.00 0.00 H HETATM 99 H29 UNL 1 -8.461 -0.822 0.083 1.00 0.00 H HETATM 100 H30 UNL 1 -6.563 1.458 -0.345 1.00 0.00 H HETATM 101 H31 UNL 1 -6.014 -0.262 -0.180 1.00 0.00 H HETATM 102 H32 UNL 1 -3.751 0.733 -3.734 1.00 0.00 H HETATM 103 H33 UNL 1 -4.222 1.346 -2.140 1.00 0.00 H HETATM 104 H34 UNL 1 -3.778 -1.597 -3.051 1.00 0.00 H HETATM 105 H35 UNL 1 -4.341 -1.235 -1.409 1.00 0.00 H HETATM 106 H36 UNL 1 -1.653 -1.276 -2.213 1.00 0.00 H HETATM 107 H37 UNL 1 -0.347 -0.637 0.146 1.00 0.00 H HETATM 108 H38 UNL 1 -0.007 0.641 -1.082 1.00 0.00 H HETATM 109 H39 UNL 1 -0.886 2.339 0.410 1.00 0.00 H HETATM 110 H40 UNL 1 -1.352 1.153 1.640 1.00 0.00 H HETATM 111 H41 UNL 1 0.896 1.267 2.434 1.00 0.00 H HETATM 112 H42 UNL 1 3.595 2.964 1.170 1.00 0.00 H HETATM 113 H43 UNL 1 3.659 2.201 3.211 1.00 0.00 H HETATM 114 H44 UNL 1 3.821 0.466 -1.334 1.00 0.00 H HETATM 115 H45 UNL 1 5.501 0.801 -0.871 1.00 0.00 H HETATM 116 H46 UNL 1 4.290 2.163 -1.019 1.00 0.00 H HETATM 117 H47 UNL 1 3.267 -0.468 2.080 1.00 0.00 H HETATM 118 H48 UNL 1 4.550 -1.146 1.055 1.00 0.00 H HETATM 119 H49 UNL 1 2.936 -0.744 0.293 1.00 0.00 H HETATM 120 H50 UNL 1 5.161 0.881 2.622 1.00 0.00 H HETATM 121 H51 UNL 1 5.705 2.221 1.514 1.00 0.00 H HETATM 122 H52 UNL 1 7.501 -1.378 3.003 1.00 0.00 H HETATM 123 H53 UNL 1 9.837 2.025 4.342 1.00 0.00 H HETATM 124 H54 UNL 1 11.784 1.224 -0.091 1.00 0.00 H HETATM 125 H55 UNL 1 12.810 1.911 1.175 1.00 0.00 H HETATM 126 H56 UNL 1 14.221 -0.077 1.289 1.00 0.00 H HETATM 127 H57 UNL 1 14.800 -0.398 -2.375 1.00 0.00 H HETATM 128 H58 UNL 1 17.171 -2.318 -0.830 1.00 0.00 H HETATM 129 H59 UNL 1 21.477 1.764 -1.583 1.00 0.00 H HETATM 130 H60 UNL 1 21.078 0.573 -0.277 1.00 0.00 H HETATM 131 H61 UNL 1 17.332 4.184 -1.657 1.00 0.00 H HETATM 132 H62 UNL 1 15.200 -2.088 0.013 1.00 0.00 H HETATM 133 H63 UNL 1 14.692 -3.588 -1.425 1.00 0.00 H HETATM 134 H64 UNL 1 13.060 -1.974 0.766 1.00 0.00 H HETATM 135 H65 UNL 1 10.556 -2.916 -2.565 1.00 0.00 H HETATM 136 H66 UNL 1 11.790 -4.340 0.168 1.00 0.00 H CONECT 1 2 71 72 73 CONECT 2 3 74 75 CONECT 3 4 4 76 CONECT 4 5 77 CONECT 5 6 78 79 CONECT 6 7 8 80 CONECT 7 81 CONECT 8 9 10 82 CONECT 9 83 CONECT 10 11 11 84 CONECT 11 12 85 CONECT 12 13 14 86 CONECT 13 87 CONECT 14 15 88 89 CONECT 15 16 90 91 CONECT 16 17 92 93 CONECT 17 18 94 95 CONECT 18 19 96 97 CONECT 19 20 98 99 CONECT 20 21 100 101 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 102 103 CONECT 25 26 104 105 CONECT 26 27 106 CONECT 27 28 28 29 CONECT 29 30 107 108 CONECT 30 31 109 110 CONECT 31 32 111 CONECT 32 33 33 34 CONECT 34 35 36 112 CONECT 35 113 CONECT 36 37 38 39 CONECT 37 114 115 116 CONECT 38 117 118 119 CONECT 39 40 120 121 CONECT 40 41 CONECT 41 42 42 43 44 CONECT 43 122 CONECT 44 45 CONECT 45 46 46 47 48 CONECT 47 123 CONECT 48 49 CONECT 49 50 124 125 CONECT 50 51 65 126 CONECT 51 52 CONECT 52 53 63 127 CONECT 53 54 62 CONECT 54 55 55 128 CONECT 55 56 CONECT 56 57 57 62 CONECT 57 58 59 CONECT 58 129 130 CONECT 59 60 60 CONECT 60 61 131 CONECT 61 62 62 CONECT 63 64 65 132 CONECT 64 133 CONECT 65 66 134 CONECT 66 67 CONECT 67 68 68 69 70 CONECT 69 135 CONECT 70 136 END