COMPND HMDB0032006 HETATM 1 O1 UNL 1 3.695 -1.212 -5.848 1.00 0.00 O HETATM 2 C1 UNL 1 3.540 -0.854 -4.508 1.00 0.00 C HETATM 3 C2 UNL 1 2.564 0.065 -4.195 1.00 0.00 C HETATM 4 C3 UNL 1 2.420 0.413 -2.856 1.00 0.00 C HETATM 5 C4 UNL 1 3.211 -0.130 -1.873 1.00 0.00 C HETATM 6 C5 UNL 1 4.184 -1.048 -2.192 1.00 0.00 C HETATM 7 C6 UNL 1 4.339 -1.403 -3.514 1.00 0.00 C HETATM 8 O2 UNL 1 5.006 -1.620 -1.216 1.00 0.00 O HETATM 9 C7 UNL 1 5.090 -0.928 0.021 1.00 0.00 C HETATM 10 C8 UNL 1 5.942 -1.579 1.008 1.00 0.00 C HETATM 11 C9 UNL 1 6.844 -0.833 1.736 1.00 0.00 C HETATM 12 C10 UNL 1 7.678 -1.383 2.679 1.00 0.00 C HETATM 13 C11 UNL 1 7.642 -2.761 2.942 1.00 0.00 C HETATM 14 O3 UNL 1 8.491 -3.301 3.897 1.00 0.00 O HETATM 15 C12 UNL 1 6.760 -3.516 2.235 1.00 0.00 C HETATM 16 O4 UNL 1 6.653 -4.874 2.424 1.00 0.00 O HETATM 17 C13 UNL 1 5.914 -2.928 1.273 1.00 0.00 C HETATM 18 C14 UNL 1 3.638 -0.753 0.483 1.00 0.00 C HETATM 19 O5 UNL 1 3.606 -0.246 1.782 1.00 0.00 O HETATM 20 C15 UNL 1 3.040 0.258 -0.473 1.00 0.00 C HETATM 21 C16 UNL 1 1.669 0.682 -0.101 1.00 0.00 C HETATM 22 C17 UNL 1 1.404 1.885 0.511 1.00 0.00 C HETATM 23 O6 UNL 1 2.419 2.753 0.820 1.00 0.00 O HETATM 24 C18 UNL 1 0.119 2.279 0.845 1.00 0.00 C HETATM 25 C19 UNL 1 -0.936 1.454 0.563 1.00 0.00 C HETATM 26 C20 UNL 1 -0.726 0.218 -0.059 1.00 0.00 C HETATM 27 C21 UNL 1 -1.910 -0.564 -0.311 1.00 0.00 C HETATM 28 C22 UNL 1 -2.708 0.072 -1.418 1.00 0.00 C HETATM 29 C23 UNL 1 -2.300 1.201 -2.078 1.00 0.00 C HETATM 30 C24 UNL 1 -3.147 1.677 -3.086 1.00 0.00 C HETATM 31 C25 UNL 1 -4.324 1.038 -3.388 1.00 0.00 C HETATM 32 O7 UNL 1 -5.130 1.538 -4.386 1.00 0.00 O HETATM 33 C26 UNL 1 -4.686 -0.092 -2.694 1.00 0.00 C HETATM 34 C27 UNL 1 -3.898 -0.608 -1.696 1.00 0.00 C HETATM 35 O8 UNL 1 -4.171 -1.725 -0.949 1.00 0.00 O HETATM 36 C28 UNL 1 -3.145 -2.693 -0.702 1.00 0.00 C HETATM 37 C29 UNL 1 -3.525 -3.474 0.502 1.00 0.00 C HETATM 38 C30 UNL 1 -4.035 -2.915 1.656 1.00 0.00 C HETATM 39 C31 UNL 1 -4.382 -3.672 2.766 1.00 0.00 C HETATM 40 C32 UNL 1 -4.224 -5.031 2.746 1.00 0.00 C HETATM 41 O9 UNL 1 -4.566 -5.821 3.853 1.00 0.00 O HETATM 42 C33 UNL 1 -3.718 -5.626 1.613 1.00 0.00 C HETATM 43 O10 UNL 1 -3.550 -6.996 1.574 1.00 0.00 O HETATM 44 C34 UNL 1 -3.382 -4.867 0.532 1.00 0.00 C HETATM 45 C35 UNL 1 -1.777 -2.025 -0.554 1.00 0.00 C HETATM 46 O11 UNL 1 -1.170 -2.649 0.532 1.00 0.00 O HETATM 47 C36 UNL 1 0.576 -0.140 -0.377 1.00 0.00 C HETATM 48 O12 UNL 1 0.762 -1.354 -0.983 1.00 0.00 O HETATM 49 O13 UNL 1 -2.217 1.867 0.905 1.00 0.00 O HETATM 50 C37 UNL 1 -2.505 2.988 1.748 1.00 0.00 C HETATM 51 C38 UNL 1 -2.994 4.109 0.918 1.00 0.00 C HETATM 52 C39 UNL 1 -2.629 5.400 1.149 1.00 0.00 C HETATM 53 C40 UNL 1 -3.078 6.468 0.368 1.00 0.00 C HETATM 54 C41 UNL 1 -3.918 6.249 -0.677 1.00 0.00 C HETATM 55 O14 UNL 1 -4.404 7.262 -1.496 1.00 0.00 O HETATM 56 C42 UNL 1 -4.308 4.938 -0.935 1.00 0.00 C HETATM 57 O15 UNL 1 -5.172 4.715 -2.011 1.00 0.00 O HETATM 58 C43 UNL 1 -3.857 3.897 -0.158 1.00 0.00 C HETATM 59 C44 UNL 1 -1.256 3.277 2.524 1.00 0.00 C HETATM 60 O16 UNL 1 -1.379 4.187 3.540 1.00 0.00 O HETATM 61 C45 UNL 1 -0.157 3.598 1.524 1.00 0.00 C HETATM 62 H1 UNL 1 4.327 -0.704 -6.464 1.00 0.00 H HETATM 63 H2 UNL 1 1.940 0.494 -4.970 1.00 0.00 H HETATM 64 H3 UNL 1 1.642 1.139 -2.653 1.00 0.00 H HETATM 65 H4 UNL 1 5.110 -2.133 -3.778 1.00 0.00 H HETATM 66 H5 UNL 1 5.445 0.104 -0.226 1.00 0.00 H HETATM 67 H6 UNL 1 6.926 0.255 1.582 1.00 0.00 H HETATM 68 H7 UNL 1 8.372 -0.769 3.232 1.00 0.00 H HETATM 69 H8 UNL 1 8.491 -4.278 4.108 1.00 0.00 H HETATM 70 H9 UNL 1 7.209 -5.382 3.082 1.00 0.00 H HETATM 71 H10 UNL 1 5.227 -3.552 0.730 1.00 0.00 H HETATM 72 H11 UNL 1 3.185 -1.749 0.416 1.00 0.00 H HETATM 73 H12 UNL 1 2.710 0.093 1.976 1.00 0.00 H HETATM 74 H13 UNL 1 3.714 1.166 -0.346 1.00 0.00 H HETATM 75 H14 UNL 1 3.378 2.737 0.710 1.00 0.00 H HETATM 76 H15 UNL 1 -2.593 -0.455 0.586 1.00 0.00 H HETATM 77 H16 UNL 1 -1.380 1.684 -1.830 1.00 0.00 H HETATM 78 H17 UNL 1 -2.794 2.570 -3.586 1.00 0.00 H HETATM 79 H18 UNL 1 -5.998 1.165 -4.692 1.00 0.00 H HETATM 80 H19 UNL 1 -5.624 -0.621 -2.916 1.00 0.00 H HETATM 81 H20 UNL 1 -3.160 -3.429 -1.551 1.00 0.00 H HETATM 82 H21 UNL 1 -4.175 -1.847 1.707 1.00 0.00 H HETATM 83 H22 UNL 1 -4.779 -3.209 3.655 1.00 0.00 H HETATM 84 H23 UNL 1 -4.935 -5.427 4.689 1.00 0.00 H HETATM 85 H24 UNL 1 -3.805 -7.538 2.385 1.00 0.00 H HETATM 86 H25 UNL 1 -2.979 -5.306 -0.380 1.00 0.00 H HETATM 87 H26 UNL 1 -1.272 -2.255 -1.530 1.00 0.00 H HETATM 88 H27 UNL 1 -0.659 -3.415 0.171 1.00 0.00 H HETATM 89 H28 UNL 1 1.556 -1.825 -1.292 1.00 0.00 H HETATM 90 H29 UNL 1 -3.319 2.650 2.442 1.00 0.00 H HETATM 91 H30 UNL 1 -1.978 5.689 1.949 1.00 0.00 H HETATM 92 H31 UNL 1 -2.770 7.490 0.575 1.00 0.00 H HETATM 93 H32 UNL 1 -4.135 8.212 -1.326 1.00 0.00 H HETATM 94 H33 UNL 1 -5.506 5.474 -2.585 1.00 0.00 H HETATM 95 H34 UNL 1 -4.181 2.900 -0.390 1.00 0.00 H HETATM 96 H35 UNL 1 -0.949 2.293 2.981 1.00 0.00 H HETATM 97 H36 UNL 1 -0.480 4.614 3.683 1.00 0.00 H HETATM 98 H37 UNL 1 -0.403 4.372 0.805 1.00 0.00 H HETATM 99 H38 UNL 1 0.722 3.926 2.116 1.00 0.00 H CONECT 1 2 62 CONECT 2 3 3 7 CONECT 3 4 63 CONECT 4 5 5 64 CONECT 5 6 20 CONECT 6 7 7 8 CONECT 7 65 CONECT 8 9 CONECT 9 10 18 66 CONECT 10 11 11 17 CONECT 11 12 67 CONECT 12 13 13 68 CONECT 13 14 15 CONECT 14 69 CONECT 15 16 17 17 CONECT 16 70 CONECT 17 71 CONECT 18 19 20 72 CONECT 19 73 CONECT 20 21 74 CONECT 21 22 22 47 CONECT 22 23 24 CONECT 23 75 CONECT 24 25 25 61 CONECT 25 26 49 CONECT 26 27 47 47 CONECT 27 28 45 76 CONECT 28 29 29 34 CONECT 29 30 77 CONECT 30 31 31 78 CONECT 31 32 33 CONECT 32 79 CONECT 33 34 34 80 CONECT 34 35 CONECT 35 36 CONECT 36 37 45 81 CONECT 37 38 38 44 CONECT 38 39 82 CONECT 39 40 40 83 CONECT 40 41 42 CONECT 41 84 CONECT 42 43 44 44 CONECT 43 85 CONECT 44 86 CONECT 45 46 87 CONECT 46 88 CONECT 47 48 CONECT 48 89 CONECT 49 50 CONECT 50 51 59 90 CONECT 51 52 52 58 CONECT 52 53 91 CONECT 53 54 54 92 CONECT 54 55 56 CONECT 55 93 CONECT 56 57 58 58 CONECT 57 94 CONECT 58 95 CONECT 59 60 61 96 CONECT 60 97 CONECT 61 98 99 END