COMPND HMDB0295641 HETATM 1 C1 UNL 1 16.933 1.101 0.828 1.00 0.00 C HETATM 2 C2 UNL 1 16.297 -0.223 0.465 1.00 0.00 C HETATM 3 C3 UNL 1 15.760 -0.142 -0.956 1.00 0.00 C HETATM 4 C4 UNL 1 14.730 0.949 -1.068 1.00 0.00 C HETATM 5 C5 UNL 1 13.566 0.723 -0.157 1.00 0.00 C HETATM 6 C6 UNL 1 12.890 -0.584 -0.491 1.00 0.00 C HETATM 7 C7 UNL 1 11.726 -0.808 0.416 1.00 0.00 C HETATM 8 C8 UNL 1 10.657 0.226 0.362 1.00 0.00 C HETATM 9 C9 UNL 1 10.031 0.384 -0.988 1.00 0.00 C HETATM 10 C10 UNL 1 9.375 -0.836 -1.526 1.00 0.00 C HETATM 11 C11 UNL 1 8.261 -1.371 -0.679 1.00 0.00 C HETATM 12 C12 UNL 1 7.139 -0.398 -0.474 1.00 0.00 C HETATM 13 C13 UNL 1 6.099 -1.103 0.407 1.00 0.00 C HETATM 14 C14 UNL 1 4.928 -0.201 0.679 1.00 0.00 C HETATM 15 C15 UNL 1 4.199 0.249 -0.542 1.00 0.00 C HETATM 16 C16 UNL 1 3.613 -0.911 -1.351 1.00 0.00 C HETATM 17 C17 UNL 1 2.642 -1.671 -0.482 1.00 0.00 C HETATM 18 O1 UNL 1 3.086 -2.600 0.229 1.00 0.00 O HETATM 19 O2 UNL 1 1.317 -1.385 -0.442 1.00 0.00 O HETATM 20 C18 UNL 1 0.307 -1.981 0.306 1.00 0.00 C HETATM 21 C19 UNL 1 0.522 -1.787 1.784 1.00 0.00 C HETATM 22 O3 UNL 1 1.677 -2.341 2.284 1.00 0.00 O HETATM 23 C20 UNL 1 0.538 -0.287 2.121 1.00 0.00 C HETATM 24 O4 UNL 1 -0.669 0.270 1.594 1.00 0.00 O HETATM 25 C21 UNL 1 -0.941 1.628 1.745 1.00 0.00 C HETATM 26 O5 UNL 1 -0.056 2.304 2.368 1.00 0.00 O HETATM 27 C22 UNL 1 -2.175 2.284 1.225 1.00 0.00 C HETATM 28 C23 UNL 1 -2.991 1.230 0.559 1.00 0.00 C HETATM 29 C24 UNL 1 -4.297 1.740 -0.032 1.00 0.00 C HETATM 30 C25 UNL 1 -5.106 2.308 1.049 1.00 0.00 C HETATM 31 C26 UNL 1 -6.256 1.983 1.501 1.00 0.00 C HETATM 32 C27 UNL 1 -7.147 0.910 1.072 1.00 0.00 C HETATM 33 C28 UNL 1 -6.757 -0.008 0.038 1.00 0.00 C HETATM 34 C29 UNL 1 -7.260 -0.211 -1.122 1.00 0.00 C HETATM 35 C30 UNL 1 -8.395 0.437 -1.767 1.00 0.00 C HETATM 36 C31 UNL 1 -9.096 1.510 -1.092 1.00 0.00 C HETATM 37 C32 UNL 1 -10.358 1.457 -0.760 1.00 0.00 C HETATM 38 C33 UNL 1 -11.241 0.341 -1.006 1.00 0.00 C HETATM 39 C34 UNL 1 -12.535 0.382 -0.622 1.00 0.00 C HETATM 40 C35 UNL 1 -13.401 -0.765 -0.887 1.00 0.00 C HETATM 41 O6 UNL 1 -13.939 -0.600 -2.182 1.00 0.00 O HETATM 42 C36 UNL 1 -14.566 -0.796 0.121 1.00 0.00 C HETATM 43 C37 UNL 1 -15.395 0.412 -0.007 1.00 0.00 C HETATM 44 C38 UNL 1 -16.511 0.531 0.948 1.00 0.00 C HETATM 45 C39 UNL 1 -17.545 -0.511 0.902 1.00 0.00 C HETATM 46 C40 UNL 1 -17.116 -1.885 1.282 1.00 0.00 C HETATM 47 H1 UNL 1 17.864 0.866 1.398 1.00 0.00 H HETATM 48 H2 UNL 1 16.233 1.710 1.440 1.00 0.00 H HETATM 49 H3 UNL 1 17.175 1.630 -0.113 1.00 0.00 H HETATM 50 H4 UNL 1 17.051 -1.055 0.527 1.00 0.00 H HETATM 51 H5 UNL 1 15.490 -0.419 1.188 1.00 0.00 H HETATM 52 H6 UNL 1 15.335 -1.102 -1.300 1.00 0.00 H HETATM 53 H7 UNL 1 16.631 0.047 -1.643 1.00 0.00 H HETATM 54 H8 UNL 1 15.220 1.931 -0.842 1.00 0.00 H HETATM 55 H9 UNL 1 14.393 1.037 -2.122 1.00 0.00 H HETATM 56 H10 UNL 1 12.842 1.578 -0.287 1.00 0.00 H HETATM 57 H11 UNL 1 13.875 0.782 0.898 1.00 0.00 H HETATM 58 H12 UNL 1 12.655 -0.664 -1.553 1.00 0.00 H HETATM 59 H13 UNL 1 13.638 -1.388 -0.234 1.00 0.00 H HETATM 60 H14 UNL 1 12.131 -0.796 1.471 1.00 0.00 H HETATM 61 H15 UNL 1 11.355 -1.843 0.274 1.00 0.00 H HETATM 62 H16 UNL 1 9.920 -0.012 1.158 1.00 0.00 H HETATM 63 H17 UNL 1 11.090 1.204 0.657 1.00 0.00 H HETATM 64 H18 UNL 1 9.361 1.266 -0.952 1.00 0.00 H HETATM 65 H19 UNL 1 10.850 0.661 -1.696 1.00 0.00 H HETATM 66 H20 UNL 1 10.132 -1.629 -1.644 1.00 0.00 H HETATM 67 H21 UNL 1 8.967 -0.603 -2.521 1.00 0.00 H HETATM 68 H22 UNL 1 7.847 -2.259 -1.201 1.00 0.00 H HETATM 69 H23 UNL 1 8.606 -1.734 0.314 1.00 0.00 H HETATM 70 H24 UNL 1 7.411 0.515 0.050 1.00 0.00 H HETATM 71 H25 UNL 1 6.617 -0.128 -1.404 1.00 0.00 H HETATM 72 H26 UNL 1 6.589 -1.319 1.359 1.00 0.00 H HETATM 73 H27 UNL 1 5.792 -2.040 -0.069 1.00 0.00 H HETATM 74 H28 UNL 1 5.241 0.678 1.240 1.00 0.00 H HETATM 75 H29 UNL 1 4.210 -0.800 1.289 1.00 0.00 H HETATM 76 H30 UNL 1 4.754 0.932 -1.184 1.00 0.00 H HETATM 77 H31 UNL 1 3.295 0.819 -0.177 1.00 0.00 H HETATM 78 H32 UNL 1 4.379 -1.557 -1.780 1.00 0.00 H HETATM 79 H33 UNL 1 3.039 -0.451 -2.180 1.00 0.00 H HETATM 80 H34 UNL 1 0.218 -3.086 0.067 1.00 0.00 H HETATM 81 H35 UNL 1 -0.696 -1.559 0.012 1.00 0.00 H HETATM 82 H36 UNL 1 -0.340 -2.272 2.318 1.00 0.00 H HETATM 83 H37 UNL 1 1.936 -1.839 3.115 1.00 0.00 H HETATM 84 H38 UNL 1 1.370 0.155 1.547 1.00 0.00 H HETATM 85 H39 UNL 1 0.646 -0.125 3.196 1.00 0.00 H HETATM 86 H40 UNL 1 -1.830 3.024 0.463 1.00 0.00 H HETATM 87 H41 UNL 1 -2.686 2.841 2.016 1.00 0.00 H HETATM 88 H42 UNL 1 -2.377 0.690 -0.161 1.00 0.00 H HETATM 89 H43 UNL 1 -3.299 0.490 1.356 1.00 0.00 H HETATM 90 H44 UNL 1 -4.714 0.966 -0.657 1.00 0.00 H HETATM 91 H45 UNL 1 -4.019 2.640 -0.693 1.00 0.00 H HETATM 92 H46 UNL 1 -4.614 3.186 1.557 1.00 0.00 H HETATM 93 H47 UNL 1 -6.656 2.598 2.349 1.00 0.00 H HETATM 94 H48 UNL 1 -7.215 0.253 2.070 1.00 0.00 H HETATM 95 H49 UNL 1 -8.214 1.267 1.060 1.00 0.00 H HETATM 96 H50 UNL 1 -5.885 -0.691 0.298 1.00 0.00 H HETATM 97 H51 UNL 1 -6.768 -1.010 -1.768 1.00 0.00 H HETATM 98 H52 UNL 1 -9.149 -0.334 -2.110 1.00 0.00 H HETATM 99 H53 UNL 1 -8.046 0.826 -2.811 1.00 0.00 H HETATM 100 H54 UNL 1 -8.530 2.427 -0.874 1.00 0.00 H HETATM 101 H55 UNL 1 -10.739 2.367 -0.249 1.00 0.00 H HETATM 102 H56 UNL 1 -10.910 -0.543 -1.489 1.00 0.00 H HETATM 103 H57 UNL 1 -12.885 1.257 -0.127 1.00 0.00 H HETATM 104 H58 UNL 1 -12.820 -1.712 -0.832 1.00 0.00 H HETATM 105 H59 UNL 1 -13.658 -1.308 -2.792 1.00 0.00 H HETATM 106 H60 UNL 1 -15.116 -1.747 -0.139 1.00 0.00 H HETATM 107 H61 UNL 1 -14.190 -0.902 1.138 1.00 0.00 H HETATM 108 H62 UNL 1 -15.867 0.473 -1.063 1.00 0.00 H HETATM 109 H63 UNL 1 -14.776 1.365 -0.019 1.00 0.00 H HETATM 110 H64 UNL 1 -16.995 1.559 0.782 1.00 0.00 H HETATM 111 H65 UNL 1 -16.037 0.569 1.987 1.00 0.00 H HETATM 112 H66 UNL 1 -18.025 -0.587 -0.137 1.00 0.00 H HETATM 113 H67 UNL 1 -18.412 -0.182 1.579 1.00 0.00 H HETATM 114 H68 UNL 1 -16.179 -1.946 1.864 1.00 0.00 H HETATM 115 H69 UNL 1 -17.115 -2.606 0.429 1.00 0.00 H HETATM 116 H70 UNL 1 -17.945 -2.314 1.977 1.00 0.00 H CONECT 1 2 47 48 49 CONECT 2 3 50 51 CONECT 3 4 52 53 CONECT 4 5 54 55 CONECT 5 6 56 57 CONECT 6 7 58 59 CONECT 7 8 60 61 CONECT 8 9 62 63 CONECT 9 10 64 65 CONECT 10 11 66 67 CONECT 11 12 68 69 CONECT 12 13 70 71 CONECT 13 14 72 73 CONECT 14 15 74 75 CONECT 15 16 76 77 CONECT 16 17 78 79 CONECT 17 18 18 19 CONECT 19 20 CONECT 20 21 80 81 CONECT 21 22 23 82 CONECT 22 83 CONECT 23 24 84 85 CONECT 24 25 CONECT 25 26 26 27 CONECT 27 28 86 87 CONECT 28 29 88 89 CONECT 29 30 90 91 CONECT 30 31 31 92 CONECT 31 32 93 CONECT 32 33 94 95 CONECT 33 34 34 96 CONECT 34 35 97 CONECT 35 36 98 99 CONECT 36 37 37 100 CONECT 37 38 101 CONECT 38 39 39 102 CONECT 39 40 103 CONECT 40 41 42 104 CONECT 41 105 CONECT 42 43 106 107 CONECT 43 44 108 109 CONECT 44 45 110 111 CONECT 45 46 112 113 CONECT 46 114 115 116 END