COMPND HMDB0301547 HETATM 1 C1 UNL 1 18.177 1.111 -1.604 1.00 0.00 C HETATM 2 C2 UNL 1 18.012 -0.171 -0.858 1.00 0.00 C HETATM 3 C3 UNL 1 16.945 -1.082 -1.383 1.00 0.00 C HETATM 4 C4 UNL 1 15.570 -0.473 -1.382 1.00 0.00 C HETATM 5 C5 UNL 1 15.156 -0.070 -0.003 1.00 0.00 C HETATM 6 C6 UNL 1 13.726 0.538 0.007 1.00 0.00 C HETATM 7 O1 UNL 1 13.758 1.675 -0.841 1.00 0.00 O HETATM 8 C7 UNL 1 13.452 0.962 1.380 1.00 0.00 C HETATM 9 C8 UNL 1 12.405 1.436 1.945 1.00 0.00 C HETATM 10 C9 UNL 1 11.079 1.738 1.472 1.00 0.00 C HETATM 11 C10 UNL 1 10.162 2.294 2.295 1.00 0.00 C HETATM 12 C11 UNL 1 8.881 2.527 1.604 1.00 0.00 C HETATM 13 C12 UNL 1 9.157 2.223 0.199 1.00 0.00 C HETATM 14 O2 UNL 1 8.440 2.548 -0.733 1.00 0.00 O HETATM 15 C13 UNL 1 10.454 1.459 0.176 1.00 0.00 C HETATM 16 C14 UNL 1 10.146 0.033 -0.123 1.00 0.00 C HETATM 17 C15 UNL 1 9.215 -0.639 0.886 1.00 0.00 C HETATM 18 C16 UNL 1 9.010 -2.064 0.483 1.00 0.00 C HETATM 19 C17 UNL 1 8.379 -2.387 -0.780 1.00 0.00 C HETATM 20 C18 UNL 1 6.980 -2.245 -1.144 1.00 0.00 C HETATM 21 C19 UNL 1 6.168 -1.024 -1.055 1.00 0.00 C HETATM 22 C20 UNL 1 5.810 -0.599 0.304 1.00 0.00 C HETATM 23 O3 UNL 1 6.142 -1.333 1.258 1.00 0.00 O HETATM 24 S1 UNL 1 4.930 0.869 0.757 1.00 0.00 S HETATM 25 C21 UNL 1 3.932 1.570 -0.589 1.00 0.00 C HETATM 26 C22 UNL 1 2.777 0.585 -0.803 1.00 0.00 C HETATM 27 N1 UNL 1 2.054 0.500 0.459 1.00 0.00 N HETATM 28 C23 UNL 1 0.948 -0.401 0.647 1.00 0.00 C HETATM 29 O4 UNL 1 0.610 -1.140 -0.309 1.00 0.00 O HETATM 30 C24 UNL 1 0.272 -0.420 1.962 1.00 0.00 C HETATM 31 C25 UNL 1 -0.395 -1.727 2.212 1.00 0.00 C HETATM 32 N2 UNL 1 -1.398 -2.167 1.327 1.00 0.00 N HETATM 33 C26 UNL 1 -2.660 -1.523 1.067 1.00 0.00 C HETATM 34 O5 UNL 1 -2.886 -0.463 1.681 1.00 0.00 O HETATM 35 C27 UNL 1 -3.601 -2.135 0.122 1.00 0.00 C HETATM 36 O6 UNL 1 -2.989 -3.215 -0.525 1.00 0.00 O HETATM 37 C28 UNL 1 -4.226 -1.215 -0.843 1.00 0.00 C HETATM 38 C29 UNL 1 -5.139 -2.081 -1.756 1.00 0.00 C HETATM 39 C30 UNL 1 -3.253 -0.514 -1.719 1.00 0.00 C HETATM 40 C31 UNL 1 -5.189 -0.253 -0.149 1.00 0.00 C HETATM 41 O7 UNL 1 -5.787 0.588 -1.099 1.00 0.00 O HETATM 42 P1 UNL 1 -6.890 1.657 -0.446 1.00 0.00 P HETATM 43 O8 UNL 1 -6.797 2.951 -1.231 1.00 0.00 O HETATM 44 O9 UNL 1 -6.597 1.960 1.194 1.00 0.00 O HETATM 45 O10 UNL 1 -8.459 1.011 -0.627 1.00 0.00 O HETATM 46 P2 UNL 1 -8.857 0.059 0.689 1.00 0.00 P HETATM 47 O11 UNL 1 -8.011 0.426 1.880 1.00 0.00 O HETATM 48 O12 UNL 1 -8.586 -1.587 0.375 1.00 0.00 O HETATM 49 O13 UNL 1 -10.481 0.319 1.107 1.00 0.00 O HETATM 50 C32 UNL 1 -11.261 -0.516 0.341 1.00 0.00 C HETATM 51 C33 UNL 1 -12.724 -0.454 0.590 1.00 0.00 C HETATM 52 O14 UNL 1 -13.341 0.741 0.405 1.00 0.00 O HETATM 53 C34 UNL 1 -14.543 0.604 -0.231 1.00 0.00 C HETATM 54 N3 UNL 1 -15.554 1.471 0.311 1.00 0.00 N HETATM 55 C35 UNL 1 -16.688 1.197 0.969 1.00 0.00 C HETATM 56 N4 UNL 1 -17.328 2.332 1.299 1.00 0.00 N HETATM 57 C36 UNL 1 -16.607 3.379 0.851 1.00 0.00 C HETATM 58 C37 UNL 1 -16.784 4.745 0.905 1.00 0.00 C HETATM 59 N5 UNL 1 -17.919 5.306 1.545 1.00 0.00 N HETATM 60 N6 UNL 1 -15.882 5.581 0.357 1.00 0.00 N HETATM 61 C38 UNL 1 -14.789 5.034 -0.252 1.00 0.00 C HETATM 62 N7 UNL 1 -14.626 3.698 -0.299 1.00 0.00 N HETATM 63 C39 UNL 1 -15.494 2.814 0.231 1.00 0.00 C HETATM 64 C40 UNL 1 -14.886 -0.850 -0.117 1.00 0.00 C HETATM 65 O15 UNL 1 -15.286 -1.218 1.183 1.00 0.00 O HETATM 66 C41 UNL 1 -13.488 -1.474 -0.252 1.00 0.00 C HETATM 67 O16 UNL 1 -13.070 -1.297 -1.547 1.00 0.00 O HETATM 68 P3 UNL 1 -12.476 -2.680 -2.267 1.00 0.00 P HETATM 69 O17 UNL 1 -12.929 -2.708 -3.714 1.00 0.00 O HETATM 70 O18 UNL 1 -10.768 -2.593 -2.311 1.00 0.00 O HETATM 71 O19 UNL 1 -12.938 -4.089 -1.460 1.00 0.00 O HETATM 72 H1 UNL 1 17.678 1.120 -2.613 1.00 0.00 H HETATM 73 H2 UNL 1 19.245 1.368 -1.795 1.00 0.00 H HETATM 74 H3 UNL 1 17.764 1.934 -0.967 1.00 0.00 H HETATM 75 H4 UNL 1 18.971 -0.764 -0.876 1.00 0.00 H HETATM 76 H5 UNL 1 17.843 0.004 0.240 1.00 0.00 H HETATM 77 H6 UNL 1 16.922 -1.981 -0.753 1.00 0.00 H HETATM 78 H7 UNL 1 17.171 -1.411 -2.423 1.00 0.00 H HETATM 79 H8 UNL 1 14.854 -1.243 -1.734 1.00 0.00 H HETATM 80 H9 UNL 1 15.516 0.378 -2.108 1.00 0.00 H HETATM 81 H10 UNL 1 15.826 0.738 0.353 1.00 0.00 H HETATM 82 H11 UNL 1 15.094 -0.936 0.672 1.00 0.00 H HETATM 83 H12 UNL 1 13.073 -0.226 -0.360 1.00 0.00 H HETATM 84 H13 UNL 1 14.265 2.404 -0.405 1.00 0.00 H HETATM 85 H14 UNL 1 14.333 0.855 2.102 1.00 0.00 H HETATM 86 H15 UNL 1 12.582 1.655 3.055 1.00 0.00 H HETATM 87 H16 UNL 1 10.314 2.542 3.333 1.00 0.00 H HETATM 88 H17 UNL 1 8.617 3.637 1.638 1.00 0.00 H HETATM 89 H18 UNL 1 8.026 1.993 2.002 1.00 0.00 H HETATM 90 H19 UNL 1 11.055 1.910 -0.651 1.00 0.00 H HETATM 91 H20 UNL 1 9.542 0.034 -1.097 1.00 0.00 H HETATM 92 H21 UNL 1 11.008 -0.570 -0.312 1.00 0.00 H HETATM 93 H22 UNL 1 9.858 -0.686 1.832 1.00 0.00 H HETATM 94 H23 UNL 1 8.365 -0.040 1.126 1.00 0.00 H HETATM 95 H24 UNL 1 10.055 -2.523 0.497 1.00 0.00 H HETATM 96 H25 UNL 1 8.482 -2.623 1.307 1.00 0.00 H HETATM 97 H26 UNL 1 9.020 -1.911 -1.640 1.00 0.00 H HETATM 98 H27 UNL 1 8.645 -3.496 -0.984 1.00 0.00 H HETATM 99 H28 UNL 1 6.830 -2.657 -2.218 1.00 0.00 H HETATM 100 H29 UNL 1 6.416 -3.076 -0.559 1.00 0.00 H HETATM 101 H30 UNL 1 5.213 -1.148 -1.655 1.00 0.00 H HETATM 102 H31 UNL 1 6.682 -0.156 -1.597 1.00 0.00 H HETATM 103 H32 UNL 1 4.520 1.637 -1.510 1.00 0.00 H HETATM 104 H33 UNL 1 3.481 2.530 -0.296 1.00 0.00 H HETATM 105 H34 UNL 1 2.115 0.987 -1.587 1.00 0.00 H HETATM 106 H35 UNL 1 3.136 -0.392 -1.072 1.00 0.00 H HETATM 107 H36 UNL 1 2.353 1.114 1.244 1.00 0.00 H HETATM 108 H37 UNL 1 -0.492 0.382 2.049 1.00 0.00 H HETATM 109 H38 UNL 1 1.016 -0.271 2.781 1.00 0.00 H HETATM 110 H39 UNL 1 -0.815 -1.734 3.278 1.00 0.00 H HETATM 111 H40 UNL 1 0.414 -2.520 2.274 1.00 0.00 H HETATM 112 H41 UNL 1 -1.243 -3.065 0.771 1.00 0.00 H HETATM 113 H42 UNL 1 -4.464 -2.606 0.720 1.00 0.00 H HETATM 114 H43 UNL 1 -3.288 -4.082 -0.179 1.00 0.00 H HETATM 115 H44 UNL 1 -5.882 -2.615 -1.132 1.00 0.00 H HETATM 116 H45 UNL 1 -4.505 -2.849 -2.217 1.00 0.00 H HETATM 117 H46 UNL 1 -5.664 -1.451 -2.485 1.00 0.00 H HETATM 118 H47 UNL 1 -3.770 -0.102 -2.619 1.00 0.00 H HETATM 119 H48 UNL 1 -2.737 0.292 -1.198 1.00 0.00 H HETATM 120 H49 UNL 1 -2.524 -1.278 -2.094 1.00 0.00 H HETATM 121 H50 UNL 1 -5.995 -0.780 0.379 1.00 0.00 H HETATM 122 H51 UNL 1 -4.669 0.392 0.578 1.00 0.00 H HETATM 123 H52 UNL 1 -7.240 2.606 1.525 1.00 0.00 H HETATM 124 H53 UNL 1 -8.938 -2.148 1.133 1.00 0.00 H HETATM 125 H54 UNL 1 -11.022 -0.360 -0.756 1.00 0.00 H HETATM 126 H55 UNL 1 -10.903 -1.557 0.532 1.00 0.00 H HETATM 127 H56 UNL 1 -12.905 -0.785 1.651 1.00 0.00 H HETATM 128 H57 UNL 1 -14.366 0.801 -1.316 1.00 0.00 H HETATM 129 H58 UNL 1 -17.069 0.236 1.217 1.00 0.00 H HETATM 130 H59 UNL 1 -18.006 5.290 2.582 1.00 0.00 H HETATM 131 H60 UNL 1 -18.698 5.748 0.994 1.00 0.00 H HETATM 132 H61 UNL 1 -14.091 5.739 -0.675 1.00 0.00 H HETATM 133 H62 UNL 1 -15.568 -1.238 -0.878 1.00 0.00 H HETATM 134 H63 UNL 1 -14.827 -2.013 1.518 1.00 0.00 H HETATM 135 H64 UNL 1 -13.420 -2.477 0.156 1.00 0.00 H HETATM 136 H65 UNL 1 -10.479 -3.374 -2.878 1.00 0.00 H HETATM 137 H66 UNL 1 -13.882 -4.314 -1.746 1.00 0.00 H CONECT 1 2 72 73 74 CONECT 2 3 75 76 CONECT 3 4 77 78 CONECT 4 5 79 80 CONECT 5 6 81 82 CONECT 6 7 8 83 CONECT 7 84 CONECT 8 9 9 85 CONECT 9 10 86 CONECT 10 11 11 15 CONECT 11 12 87 CONECT 12 13 88 89 CONECT 13 14 14 15 CONECT 15 16 90 CONECT 16 17 91 92 CONECT 17 18 93 94 CONECT 18 19 95 96 CONECT 19 20 97 98 CONECT 20 21 99 100 CONECT 21 22 101 102 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 103 104 CONECT 26 27 105 106 CONECT 27 28 107 CONECT 28 29 29 30 CONECT 30 31 108 109 CONECT 31 32 110 111 CONECT 32 33 112 CONECT 33 34 34 35 CONECT 35 36 37 113 CONECT 36 114 CONECT 37 38 39 40 CONECT 38 115 116 117 CONECT 39 118 119 120 CONECT 40 41 121 122 CONECT 41 42 CONECT 42 43 43 44 45 CONECT 44 123 CONECT 45 46 CONECT 46 47 47 48 49 CONECT 48 124 CONECT 49 50 CONECT 50 51 125 126 CONECT 51 52 66 127 CONECT 52 53 CONECT 53 54 64 128 CONECT 54 55 63 CONECT 55 56 56 129 CONECT 56 57 CONECT 57 58 58 63 CONECT 58 59 60 CONECT 59 130 131 CONECT 60 61 61 CONECT 61 62 132 CONECT 62 63 63 CONECT 64 65 66 133 CONECT 65 134 CONECT 66 67 135 CONECT 67 68 CONECT 68 69 69 70 71 CONECT 70 136 CONECT 71 137 END