COMPND HMDB0038360 HETATM 1 O1 UNL 1 5.041 -0.895 2.294 1.00 0.00 O HETATM 2 C1 UNL 1 4.965 -0.290 1.184 1.00 0.00 C HETATM 3 O2 UNL 1 4.073 -0.776 0.279 1.00 0.00 O HETATM 4 C2 UNL 1 3.237 -1.904 0.505 1.00 0.00 C HETATM 5 C3 UNL 1 3.561 -3.030 -0.417 1.00 0.00 C HETATM 6 C4 UNL 1 3.049 -2.757 -1.759 1.00 0.00 C HETATM 7 C5 UNL 1 3.666 -2.839 -2.939 1.00 0.00 C HETATM 8 O3 UNL 1 5.009 -3.215 -2.951 1.00 0.00 O HETATM 9 C6 UNL 1 2.984 -2.553 -4.111 1.00 0.00 C HETATM 10 C7 UNL 1 1.657 -2.178 -4.116 1.00 0.00 C HETATM 11 O4 UNL 1 0.956 -1.886 -5.284 1.00 0.00 O HETATM 12 C8 UNL 1 1.007 -2.091 -2.882 1.00 0.00 C HETATM 13 C9 UNL 1 1.679 -2.371 -1.736 1.00 0.00 C HETATM 14 O5 UNL 1 1.106 -2.310 -0.475 1.00 0.00 O HETATM 15 C10 UNL 1 1.814 -1.523 0.538 1.00 0.00 C HETATM 16 C11 UNL 1 1.446 -0.120 0.337 1.00 0.00 C HETATM 17 C12 UNL 1 2.165 0.716 -0.483 1.00 0.00 C HETATM 18 C13 UNL 1 1.793 2.051 -0.721 1.00 0.00 C HETATM 19 O6 UNL 1 2.602 2.788 -1.566 1.00 0.00 O HETATM 20 C14 UNL 1 0.680 2.534 -0.118 1.00 0.00 C HETATM 21 O7 UNL 1 0.282 3.846 -0.329 1.00 0.00 O HETATM 22 C15 UNL 1 -0.062 1.740 0.701 1.00 0.00 C HETATM 23 O8 UNL 1 -1.218 2.244 1.325 1.00 0.00 O HETATM 24 C16 UNL 1 0.334 0.409 0.919 1.00 0.00 C HETATM 25 C17 UNL 1 -0.545 -0.339 1.789 1.00 0.00 C HETATM 26 C18 UNL 1 -1.798 -0.824 1.379 1.00 0.00 C HETATM 27 C19 UNL 1 -2.199 -0.624 0.026 1.00 0.00 C HETATM 28 O9 UNL 1 -1.696 -1.737 -0.798 1.00 0.00 O HETATM 29 C20 UNL 1 -2.375 -2.953 -0.800 1.00 0.00 C HETATM 30 C21 UNL 1 -1.705 -4.106 -1.071 1.00 0.00 C HETATM 31 C22 UNL 1 -2.329 -5.350 -1.086 1.00 0.00 C HETATM 32 O10 UNL 1 -1.580 -6.505 -1.373 1.00 0.00 O HETATM 33 C23 UNL 1 -3.669 -5.398 -0.818 1.00 0.00 C HETATM 34 C24 UNL 1 -4.353 -4.210 -0.540 1.00 0.00 C HETATM 35 O11 UNL 1 -5.722 -4.369 -0.277 1.00 0.00 O HETATM 36 C25 UNL 1 -3.719 -2.999 -0.530 1.00 0.00 C HETATM 37 C26 UNL 1 -4.463 -1.776 -0.257 1.00 0.00 C HETATM 38 C27 UNL 1 -3.635 -0.574 -0.378 1.00 0.00 C HETATM 39 O12 UNL 1 -4.265 0.649 -0.034 1.00 0.00 O HETATM 40 C28 UNL 1 -4.479 1.686 -0.930 1.00 0.00 C HETATM 41 O13 UNL 1 -4.056 1.461 -2.109 1.00 0.00 O HETATM 42 C29 UNL 1 -5.112 2.952 -0.643 1.00 0.00 C HETATM 43 C30 UNL 1 -5.133 3.942 -1.596 1.00 0.00 C HETATM 44 C31 UNL 1 -5.759 5.167 -1.380 1.00 0.00 C HETATM 45 O14 UNL 1 -5.739 6.121 -2.390 1.00 0.00 O HETATM 46 C32 UNL 1 -6.375 5.383 -0.169 1.00 0.00 C HETATM 47 O15 UNL 1 -6.994 6.608 0.037 1.00 0.00 O HETATM 48 C33 UNL 1 -6.371 4.411 0.804 1.00 0.00 C HETATM 49 O16 UNL 1 -7.005 4.680 2.004 1.00 0.00 O HETATM 50 C34 UNL 1 -5.730 3.186 0.559 1.00 0.00 C HETATM 51 C35 UNL 1 -2.524 -1.485 2.322 1.00 0.00 C HETATM 52 C36 UNL 1 -2.064 -1.678 3.623 1.00 0.00 C HETATM 53 O17 UNL 1 -2.827 -2.357 4.556 1.00 0.00 O HETATM 54 C37 UNL 1 -0.838 -1.198 4.004 1.00 0.00 C HETATM 55 O18 UNL 1 -0.402 -1.412 5.329 1.00 0.00 O HETATM 56 C38 UNL 1 -0.089 -0.532 3.090 1.00 0.00 C HETATM 57 O19 UNL 1 1.132 -0.039 3.449 1.00 0.00 O HETATM 58 C39 UNL 1 5.844 0.862 1.002 1.00 0.00 C HETATM 59 C40 UNL 1 5.849 1.611 -0.177 1.00 0.00 C HETATM 60 C41 UNL 1 6.683 2.697 -0.317 1.00 0.00 C HETATM 61 O20 UNL 1 6.635 3.402 -1.523 1.00 0.00 O HETATM 62 C42 UNL 1 7.544 3.100 0.675 1.00 0.00 C HETATM 63 O21 UNL 1 8.382 4.207 0.514 1.00 0.00 O HETATM 64 C43 UNL 1 7.547 2.364 1.847 1.00 0.00 C HETATM 65 O22 UNL 1 8.414 2.761 2.855 1.00 0.00 O HETATM 66 C44 UNL 1 6.708 1.272 1.993 1.00 0.00 C HETATM 67 H1 UNL 1 3.506 -2.261 1.592 1.00 0.00 H HETATM 68 H2 UNL 1 4.634 -3.317 -0.399 1.00 0.00 H HETATM 69 H3 UNL 1 3.030 -3.952 -0.017 1.00 0.00 H HETATM 70 H4 UNL 1 5.468 -3.277 -3.825 1.00 0.00 H HETATM 71 H5 UNL 1 3.478 -2.618 -5.078 1.00 0.00 H HETATM 72 H6 UNL 1 0.472 -2.612 -5.769 1.00 0.00 H HETATM 73 H7 UNL 1 -0.056 -1.792 -2.889 1.00 0.00 H HETATM 74 H8 UNL 1 1.344 -1.906 1.504 1.00 0.00 H HETATM 75 H9 UNL 1 3.017 0.382 -1.020 1.00 0.00 H HETATM 76 H10 UNL 1 2.398 3.741 -1.777 1.00 0.00 H HETATM 77 H11 UNL 1 0.763 4.506 -0.914 1.00 0.00 H HETATM 78 H12 UNL 1 -1.518 3.189 1.176 1.00 0.00 H HETATM 79 H13 UNL 1 -1.690 0.256 -0.489 1.00 0.00 H HETATM 80 H14 UNL 1 -0.643 -4.129 -1.299 1.00 0.00 H HETATM 81 H15 UNL 1 -1.161 -6.970 -0.593 1.00 0.00 H HETATM 82 H16 UNL 1 -4.186 -6.350 -0.821 1.00 0.00 H HETATM 83 H17 UNL 1 -6.301 -3.559 -0.064 1.00 0.00 H HETATM 84 H18 UNL 1 -5.229 -1.715 -1.123 1.00 0.00 H HETATM 85 H19 UNL 1 -5.150 -1.848 0.614 1.00 0.00 H HETATM 86 H20 UNL 1 -3.519 -0.442 -1.539 1.00 0.00 H HETATM 87 H21 UNL 1 -4.649 3.767 -2.543 1.00 0.00 H HETATM 88 H22 UNL 1 -6.172 7.015 -2.268 1.00 0.00 H HETATM 89 H23 UNL 1 -7.467 6.810 0.920 1.00 0.00 H HETATM 90 H24 UNL 1 -7.008 3.951 2.728 1.00 0.00 H HETATM 91 H25 UNL 1 -5.738 2.436 1.331 1.00 0.00 H HETATM 92 H26 UNL 1 -3.479 -1.893 2.123 1.00 0.00 H HETATM 93 H27 UNL 1 -3.729 -2.756 4.398 1.00 0.00 H HETATM 94 H28 UNL 1 0.472 -1.085 5.643 1.00 0.00 H HETATM 95 H29 UNL 1 1.593 -0.094 4.319 1.00 0.00 H HETATM 96 H30 UNL 1 5.172 1.288 -0.960 1.00 0.00 H HETATM 97 H31 UNL 1 7.188 4.193 -1.731 1.00 0.00 H HETATM 98 H32 UNL 1 9.012 4.494 1.258 1.00 0.00 H HETATM 99 H33 UNL 1 8.419 2.218 3.727 1.00 0.00 H HETATM 100 H34 UNL 1 6.713 0.687 2.928 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 58 CONECT 3 4 CONECT 4 5 15 67 CONECT 5 6 68 69 CONECT 6 7 7 13 CONECT 7 8 9 CONECT 8 70 CONECT 9 10 10 71 CONECT 10 11 12 CONECT 11 72 CONECT 12 13 13 73 CONECT 13 14 CONECT 14 15 CONECT 15 16 74 CONECT 16 17 17 24 CONECT 17 18 75 CONECT 18 19 20 20 CONECT 19 76 CONECT 20 21 22 CONECT 21 77 CONECT 22 23 24 24 CONECT 23 78 CONECT 24 25 CONECT 25 26 56 56 CONECT 26 27 51 51 CONECT 27 28 38 79 CONECT 28 29 CONECT 29 30 30 36 CONECT 30 31 80 CONECT 31 32 33 33 CONECT 32 81 CONECT 33 34 82 CONECT 34 35 36 36 CONECT 35 83 CONECT 36 37 CONECT 37 38 84 85 CONECT 38 39 86 CONECT 39 40 CONECT 40 41 41 42 CONECT 42 43 43 50 CONECT 43 44 87 CONECT 44 45 46 46 CONECT 45 88 CONECT 46 47 48 CONECT 47 89 CONECT 48 49 50 50 CONECT 49 90 CONECT 50 91 CONECT 51 52 92 CONECT 52 53 54 54 CONECT 53 93 CONECT 54 55 56 CONECT 55 94 CONECT 56 57 CONECT 57 95 CONECT 58 59 59 66 CONECT 59 60 96 CONECT 60 61 62 62 CONECT 61 97 CONECT 62 63 64 CONECT 63 98 CONECT 64 65 66 66 CONECT 65 99 CONECT 66 100 END