COMPND HMDB0039809 HETATM 1 O1 UNL 1 2.132 -0.361 -1.416 1.00 0.00 O HETATM 2 C1 UNL 1 2.140 -0.785 -0.225 1.00 0.00 C HETATM 3 O2 UNL 1 0.908 -1.199 0.252 1.00 0.00 O HETATM 4 C2 UNL 1 -0.294 -1.177 -0.493 1.00 0.00 C HETATM 5 C3 UNL 1 -0.765 -2.612 -0.692 1.00 0.00 C HETATM 6 C4 UNL 1 -1.471 -3.116 0.510 1.00 0.00 C HETATM 7 C5 UNL 1 -1.618 -4.484 0.626 1.00 0.00 C HETATM 8 O3 UNL 1 -1.122 -5.349 -0.365 1.00 0.00 O HETATM 9 C6 UNL 1 -2.259 -5.062 1.717 1.00 0.00 C HETATM 10 C7 UNL 1 -2.753 -4.236 2.697 1.00 0.00 C HETATM 11 O4 UNL 1 -3.395 -4.817 3.791 1.00 0.00 O HETATM 12 C8 UNL 1 -2.597 -2.874 2.566 1.00 0.00 C HETATM 13 C9 UNL 1 -1.962 -2.284 1.487 1.00 0.00 C HETATM 14 O5 UNL 1 -1.808 -0.931 1.357 1.00 0.00 O HETATM 15 C10 UNL 1 -1.363 -0.326 0.126 1.00 0.00 C HETATM 16 C11 UNL 1 -2.552 -0.323 -0.758 1.00 0.00 C HETATM 17 C12 UNL 1 -2.392 -0.505 -2.115 1.00 0.00 C HETATM 18 C13 UNL 1 -3.269 -1.161 -2.990 1.00 0.00 C HETATM 19 O6 UNL 1 -2.839 -1.293 -4.294 1.00 0.00 O HETATM 20 C14 UNL 1 -4.506 -1.687 -2.700 1.00 0.00 C HETATM 21 O7 UNL 1 -4.906 -2.658 -3.410 1.00 0.00 O HETATM 22 C15 UNL 1 -5.382 -1.276 -1.710 1.00 0.00 C HETATM 23 C16 UNL 1 -6.680 -1.647 -1.972 1.00 0.00 C HETATM 24 O8 UNL 1 -6.948 -2.360 -3.133 1.00 0.00 O HETATM 25 C17 UNL 1 -7.658 -1.293 -1.069 1.00 0.00 C HETATM 26 O9 UNL 1 -8.990 -1.669 -1.329 1.00 0.00 O HETATM 27 C18 UNL 1 -7.370 -0.585 0.076 1.00 0.00 C HETATM 28 C19 UNL 1 -6.053 -0.195 0.364 1.00 0.00 C HETATM 29 C20 UNL 1 -5.717 0.575 1.557 1.00 0.00 C HETATM 30 O10 UNL 1 -5.270 1.915 1.264 1.00 0.00 O HETATM 31 C21 UNL 1 -6.214 2.727 0.647 1.00 0.00 C HETATM 32 C22 UNL 1 -5.897 3.593 -0.391 1.00 0.00 C HETATM 33 C23 UNL 1 -6.824 4.402 -1.012 1.00 0.00 C HETATM 34 O11 UNL 1 -6.463 5.263 -2.056 1.00 0.00 O HETATM 35 C24 UNL 1 -8.126 4.328 -0.561 1.00 0.00 C HETATM 36 C25 UNL 1 -8.471 3.469 0.477 1.00 0.00 C HETATM 37 O12 UNL 1 -9.790 3.427 0.900 1.00 0.00 O HETATM 38 C26 UNL 1 -7.540 2.661 1.096 1.00 0.00 C HETATM 39 C27 UNL 1 -7.890 1.768 2.201 1.00 0.00 C HETATM 40 C28 UNL 1 -6.859 0.772 2.527 1.00 0.00 C HETATM 41 O13 UNL 1 -7.376 -0.456 2.965 1.00 0.00 O HETATM 42 C29 UNL 1 -5.077 -0.552 -0.541 1.00 0.00 C HETATM 43 C30 UNL 1 -3.817 -0.145 -0.151 1.00 0.00 C HETATM 44 C31 UNL 1 3.360 -0.831 0.571 1.00 0.00 C HETATM 45 C32 UNL 1 3.285 -1.318 1.852 1.00 0.00 C HETATM 46 C33 UNL 1 4.301 -1.734 2.675 1.00 0.00 C HETATM 47 O14 UNL 1 4.042 -1.889 4.018 1.00 0.00 O HETATM 48 C34 UNL 1 5.596 -2.022 2.294 1.00 0.00 C HETATM 49 O15 UNL 1 6.245 -2.840 2.982 1.00 0.00 O HETATM 50 C35 UNL 1 6.272 -1.494 1.209 1.00 0.00 C HETATM 51 C36 UNL 1 7.607 -1.836 1.300 1.00 0.00 C HETATM 52 O16 UNL 1 8.048 -2.587 2.360 1.00 0.00 O HETATM 53 C37 UNL 1 8.448 -1.409 0.324 1.00 0.00 C HETATM 54 O17 UNL 1 9.794 -1.743 0.397 1.00 0.00 O HETATM 55 C38 UNL 1 7.982 -0.652 -0.735 1.00 0.00 C HETATM 56 C39 UNL 1 6.637 -0.282 -0.867 1.00 0.00 C HETATM 57 C40 UNL 1 6.212 0.532 -2.011 1.00 0.00 C HETATM 58 O18 UNL 1 5.828 1.808 -1.458 1.00 0.00 O HETATM 59 C41 UNL 1 6.810 2.682 -1.034 1.00 0.00 C HETATM 60 C42 UNL 1 6.561 3.525 0.016 1.00 0.00 C HETATM 61 C43 UNL 1 7.547 4.415 0.461 1.00 0.00 C HETATM 62 O19 UNL 1 7.322 5.274 1.517 1.00 0.00 O HETATM 63 C44 UNL 1 8.772 4.411 -0.196 1.00 0.00 C HETATM 64 C45 UNL 1 9.030 3.573 -1.247 1.00 0.00 C HETATM 65 O20 UNL 1 10.237 3.570 -1.892 1.00 0.00 O HETATM 66 C46 UNL 1 8.037 2.707 -1.662 1.00 0.00 C HETATM 67 C47 UNL 1 8.263 1.815 -2.794 1.00 0.00 C HETATM 68 C48 UNL 1 7.235 0.818 -3.032 1.00 0.00 C HETATM 69 O21 UNL 1 6.489 1.206 -4.201 1.00 0.00 O HETATM 70 C49 UNL 1 5.828 -0.741 0.149 1.00 0.00 C HETATM 71 C50 UNL 1 4.521 -0.366 -0.048 1.00 0.00 C HETATM 72 H1 UNL 1 -0.031 -0.781 -1.474 1.00 0.00 H HETATM 73 H2 UNL 1 0.183 -3.206 -0.804 1.00 0.00 H HETATM 74 H3 UNL 1 -1.327 -2.750 -1.625 1.00 0.00 H HETATM 75 H4 UNL 1 -0.646 -5.016 -1.190 1.00 0.00 H HETATM 76 H5 UNL 1 -2.346 -6.123 1.757 1.00 0.00 H HETATM 77 H6 UNL 1 -3.787 -4.302 4.557 1.00 0.00 H HETATM 78 H7 UNL 1 -2.987 -2.237 3.339 1.00 0.00 H HETATM 79 H8 UNL 1 -0.982 0.676 0.305 1.00 0.00 H HETATM 80 H9 UNL 1 -1.502 -0.088 -2.521 1.00 0.00 H HETATM 81 H10 UNL 1 -3.381 -1.743 -5.004 1.00 0.00 H HETATM 82 H11 UNL 1 -7.913 -2.616 -3.295 1.00 0.00 H HETATM 83 H12 UNL 1 -9.707 -1.410 -0.665 1.00 0.00 H HETATM 84 H13 UNL 1 -8.116 -0.303 0.792 1.00 0.00 H HETATM 85 H14 UNL 1 -4.950 0.038 2.206 1.00 0.00 H HETATM 86 H15 UNL 1 -4.869 3.660 -0.756 1.00 0.00 H HETATM 87 H16 UNL 1 -6.171 6.210 -1.808 1.00 0.00 H HETATM 88 H17 UNL 1 -8.862 4.959 -1.040 1.00 0.00 H HETATM 89 H18 UNL 1 -10.180 2.875 1.619 1.00 0.00 H HETATM 90 H19 UNL 1 -8.937 1.373 2.128 1.00 0.00 H HETATM 91 H20 UNL 1 -7.995 2.473 3.105 1.00 0.00 H HETATM 92 H21 UNL 1 -6.335 1.159 3.473 1.00 0.00 H HETATM 93 H22 UNL 1 -6.682 -0.954 3.494 1.00 0.00 H HETATM 94 H23 UNL 1 -3.743 0.397 0.773 1.00 0.00 H HETATM 95 H24 UNL 1 2.302 -1.386 2.272 1.00 0.00 H HETATM 96 H25 UNL 1 3.164 -1.725 4.467 1.00 0.00 H HETATM 97 H26 UNL 1 8.954 -2.911 2.571 1.00 0.00 H HETATM 98 H27 UNL 1 10.201 -2.290 1.134 1.00 0.00 H HETATM 99 H28 UNL 1 8.721 -0.369 -1.461 1.00 0.00 H HETATM 100 H29 UNL 1 5.237 0.204 -2.458 1.00 0.00 H HETATM 101 H30 UNL 1 5.622 3.541 0.533 1.00 0.00 H HETATM 102 H31 UNL 1 7.512 5.050 2.487 1.00 0.00 H HETATM 103 H32 UNL 1 9.544 5.086 0.130 1.00 0.00 H HETATM 104 H33 UNL 1 10.989 4.197 -1.609 1.00 0.00 H HETATM 105 H34 UNL 1 9.322 1.405 -2.794 1.00 0.00 H HETATM 106 H35 UNL 1 8.313 2.474 -3.753 1.00 0.00 H HETATM 107 H36 UNL 1 7.759 -0.108 -3.415 1.00 0.00 H HETATM 108 H37 UNL 1 6.049 2.084 -4.002 1.00 0.00 H HETATM 109 H38 UNL 1 4.372 0.384 -0.778 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 44 CONECT 3 4 CONECT 4 5 15 72 CONECT 5 6 73 74 CONECT 6 7 7 13 CONECT 7 8 9 CONECT 8 75 CONECT 9 10 10 76 CONECT 10 11 12 CONECT 11 77 CONECT 12 13 13 78 CONECT 13 14 CONECT 14 15 CONECT 15 16 79 CONECT 16 17 43 43 CONECT 17 18 18 80 CONECT 18 19 20 CONECT 19 81 CONECT 20 21 21 22 CONECT 22 23 23 42 CONECT 23 24 25 CONECT 24 82 CONECT 25 26 27 27 CONECT 26 83 CONECT 27 28 84 CONECT 28 29 42 42 CONECT 29 30 40 85 CONECT 30 31 CONECT 31 32 32 38 CONECT 32 33 86 CONECT 33 34 35 35 CONECT 34 87 CONECT 35 36 88 CONECT 36 37 38 38 CONECT 37 89 CONECT 38 39 CONECT 39 40 90 91 CONECT 40 41 92 CONECT 41 93 CONECT 42 43 CONECT 43 94 CONECT 44 45 71 71 CONECT 45 46 46 95 CONECT 46 47 48 CONECT 47 96 CONECT 48 49 49 50 CONECT 50 51 51 70 CONECT 51 52 53 CONECT 52 97 CONECT 53 54 55 55 CONECT 54 98 CONECT 55 56 99 CONECT 56 57 70 70 CONECT 57 58 68 100 CONECT 58 59 CONECT 59 60 60 66 CONECT 60 61 101 CONECT 61 62 63 63 CONECT 62 102 CONECT 63 64 103 CONECT 64 65 66 66 CONECT 65 104 CONECT 66 67 CONECT 67 68 105 106 CONECT 68 69 107 CONECT 69 108 CONECT 70 71 CONECT 71 109 END