COMPND HMDB0015672 HETATM 1 C1 UNL 1 -4.307 -4.445 -1.213 1.00 0.00 C HETATM 2 O1 UNL 1 -4.969 -3.401 -0.580 1.00 0.00 O HETATM 3 C2 UNL 1 -4.377 -2.160 -0.759 1.00 0.00 C HETATM 4 C3 UNL 1 -5.247 -1.271 -1.585 1.00 0.00 C HETATM 5 C4 UNL 1 -4.624 0.064 -1.800 1.00 0.00 C HETATM 6 O2 UNL 1 -5.519 1.137 -1.593 1.00 0.00 O HETATM 7 C5 UNL 1 -4.803 1.451 -0.410 1.00 0.00 C HETATM 8 C6 UNL 1 -3.687 0.556 -0.800 1.00 0.00 C HETATM 9 O3 UNL 1 -2.678 1.335 -1.486 1.00 0.00 O HETATM 10 C7 UNL 1 -1.881 0.773 -2.474 1.00 0.00 C HETATM 11 C8 UNL 1 -0.834 1.569 -3.191 1.00 0.00 C HETATM 12 O4 UNL 1 -2.073 -0.441 -2.747 1.00 0.00 O HETATM 13 C9 UNL 1 -3.070 -0.348 0.214 1.00 0.00 C HETATM 14 C10 UNL 1 -2.540 0.435 1.356 1.00 0.00 C HETATM 15 O5 UNL 1 -2.942 1.795 1.408 1.00 0.00 O HETATM 16 C11 UNL 1 -3.687 2.401 2.371 1.00 0.00 C HETATM 17 O6 UNL 1 -4.057 1.682 3.301 1.00 0.00 O HETATM 18 C12 UNL 1 -4.051 3.817 2.352 1.00 0.00 C HETATM 19 C13 UNL 1 -3.666 4.653 1.331 1.00 0.00 C HETATM 20 C14 UNL 1 -3.987 5.990 1.309 1.00 0.00 C HETATM 21 C15 UNL 1 -4.718 6.554 2.324 1.00 0.00 C HETATM 22 C16 UNL 1 -5.119 5.729 3.367 1.00 0.00 C HETATM 23 C17 UNL 1 -4.790 4.387 3.378 1.00 0.00 C HETATM 24 C18 UNL 1 -1.115 0.265 1.805 1.00 0.00 C HETATM 25 O7 UNL 1 -0.930 1.269 2.768 1.00 0.00 O HETATM 26 C19 UNL 1 -0.024 0.396 0.828 1.00 0.00 C HETATM 27 C20 UNL 1 0.754 -0.847 0.471 1.00 0.00 C HETATM 28 O8 UNL 1 1.203 -0.740 -0.883 1.00 0.00 O HETATM 29 C21 UNL 1 2.514 -0.932 -1.215 1.00 0.00 C HETATM 30 O9 UNL 1 3.317 -1.234 -0.299 1.00 0.00 O HETATM 31 C22 UNL 1 3.068 -0.813 -2.596 1.00 0.00 C HETATM 32 O10 UNL 1 4.237 -1.563 -2.620 1.00 0.00 O HETATM 33 C23 UNL 1 3.608 0.649 -2.758 1.00 0.00 C HETATM 34 N1 UNL 1 4.463 0.922 -1.680 1.00 0.00 N HETATM 35 C24 UNL 1 5.274 1.188 -0.651 1.00 0.00 C HETATM 36 O11 UNL 1 5.172 2.129 0.181 1.00 0.00 O HETATM 37 O12 UNL 1 6.426 0.372 -0.370 1.00 0.00 O HETATM 38 C25 UNL 1 7.234 0.721 0.730 1.00 0.00 C HETATM 39 C26 UNL 1 8.398 -0.225 0.867 1.00 0.00 C HETATM 40 C27 UNL 1 6.375 0.574 1.980 1.00 0.00 C HETATM 41 C28 UNL 1 7.672 2.172 0.660 1.00 0.00 C HETATM 42 C29 UNL 1 4.436 0.724 -4.014 1.00 0.00 C HETATM 43 C30 UNL 1 5.301 1.792 -4.207 1.00 0.00 C HETATM 44 C31 UNL 1 6.081 1.916 -5.344 1.00 0.00 C HETATM 45 C32 UNL 1 5.999 0.951 -6.317 1.00 0.00 C HETATM 46 C33 UNL 1 5.145 -0.111 -6.135 1.00 0.00 C HETATM 47 C34 UNL 1 4.358 -0.236 -4.986 1.00 0.00 C HETATM 48 C35 UNL 1 -0.001 -2.119 0.692 1.00 0.00 C HETATM 49 C36 UNL 1 0.297 -3.296 -0.141 1.00 0.00 C HETATM 50 C37 UNL 1 -0.907 -2.090 1.641 1.00 0.00 C HETATM 51 C38 UNL 1 -1.817 -3.236 1.421 1.00 0.00 C HETATM 52 O13 UNL 1 -1.906 -3.885 2.673 1.00 0.00 O HETATM 53 C39 UNL 1 -1.557 -5.230 2.584 1.00 0.00 C HETATM 54 C40 UNL 1 -3.174 -2.694 1.139 1.00 0.00 C HETATM 55 O14 UNL 1 -3.985 -3.493 1.550 1.00 0.00 O HETATM 56 C41 UNL 1 -3.909 -1.549 0.548 1.00 0.00 C HETATM 57 C42 UNL 1 -5.116 -1.301 1.366 1.00 0.00 C HETATM 58 C43 UNL 1 -0.930 -1.011 2.672 1.00 0.00 C HETATM 59 C44 UNL 1 0.390 -0.880 3.399 1.00 0.00 C HETATM 60 C45 UNL 1 -1.995 -1.190 3.675 1.00 0.00 C HETATM 61 H1 UNL 1 -4.268 -4.296 -2.322 1.00 0.00 H HETATM 62 H2 UNL 1 -4.903 -5.364 -1.041 1.00 0.00 H HETATM 63 H3 UNL 1 -3.290 -4.647 -0.813 1.00 0.00 H HETATM 64 H4 UNL 1 -3.457 -2.351 -1.369 1.00 0.00 H HETATM 65 H5 UNL 1 -6.272 -1.131 -1.193 1.00 0.00 H HETATM 66 H6 UNL 1 -5.399 -1.834 -2.560 1.00 0.00 H HETATM 67 H7 UNL 1 -4.315 0.155 -2.870 1.00 0.00 H HETATM 68 H8 UNL 1 -5.450 1.212 0.424 1.00 0.00 H HETATM 69 H9 UNL 1 -4.542 2.548 -0.385 1.00 0.00 H HETATM 70 H10 UNL 1 -0.255 0.912 -3.838 1.00 0.00 H HETATM 71 H11 UNL 1 -1.421 2.261 -3.862 1.00 0.00 H HETATM 72 H12 UNL 1 -0.240 2.199 -2.525 1.00 0.00 H HETATM 73 H13 UNL 1 -2.202 -0.791 -0.371 1.00 0.00 H HETATM 74 H14 UNL 1 -3.081 0.024 2.276 1.00 0.00 H HETATM 75 H15 UNL 1 -3.082 4.216 0.517 1.00 0.00 H HETATM 76 H16 UNL 1 -3.668 6.617 0.494 1.00 0.00 H HETATM 77 H17 UNL 1 -4.974 7.616 2.311 1.00 0.00 H HETATM 78 H18 UNL 1 -5.704 6.179 4.183 1.00 0.00 H HETATM 79 H19 UNL 1 -5.130 3.797 4.211 1.00 0.00 H HETATM 80 H20 UNL 1 -0.779 0.977 3.667 1.00 0.00 H HETATM 81 H21 UNL 1 -0.304 0.890 -0.126 1.00 0.00 H HETATM 82 H22 UNL 1 0.811 1.088 1.200 1.00 0.00 H HETATM 83 H23 UNL 1 1.697 -0.962 1.072 1.00 0.00 H HETATM 84 H24 UNL 1 2.415 -1.068 -3.385 1.00 0.00 H HETATM 85 H25 UNL 1 4.736 -1.546 -1.767 1.00 0.00 H HETATM 86 H26 UNL 1 2.740 1.236 -2.940 1.00 0.00 H HETATM 87 H27 UNL 1 3.685 1.992 -1.367 1.00 0.00 H HETATM 88 H28 UNL 1 8.231 -0.915 1.696 1.00 0.00 H HETATM 89 H29 UNL 1 9.328 0.339 1.107 1.00 0.00 H HETATM 90 H30 UNL 1 8.622 -0.745 -0.097 1.00 0.00 H HETATM 91 H31 UNL 1 6.105 1.573 2.400 1.00 0.00 H HETATM 92 H32 UNL 1 5.463 -0.019 1.781 1.00 0.00 H HETATM 93 H33 UNL 1 6.951 0.045 2.789 1.00 0.00 H HETATM 94 H34 UNL 1 7.433 2.598 -0.344 1.00 0.00 H HETATM 95 H35 UNL 1 7.224 2.775 1.473 1.00 0.00 H HETATM 96 H36 UNL 1 8.772 2.185 0.822 1.00 0.00 H HETATM 97 H37 UNL 1 5.362 2.540 -3.447 1.00 0.00 H HETATM 98 H38 UNL 1 6.736 2.754 -5.461 1.00 0.00 H HETATM 99 H39 UNL 1 6.615 1.057 -7.208 1.00 0.00 H HETATM 100 H40 UNL 1 5.063 -0.884 -6.882 1.00 0.00 H HETATM 101 H41 UNL 1 3.707 -1.073 -4.877 1.00 0.00 H HETATM 102 H42 UNL 1 0.498 -4.222 0.439 1.00 0.00 H HETATM 103 H43 UNL 1 -0.486 -3.449 -0.943 1.00 0.00 H HETATM 104 H44 UNL 1 1.216 -3.160 -0.754 1.00 0.00 H HETATM 105 H45 UNL 1 -1.488 -3.992 0.723 1.00 0.00 H HETATM 106 H46 UNL 1 -1.668 -5.633 3.617 1.00 0.00 H HETATM 107 H47 UNL 1 -2.267 -5.793 1.948 1.00 0.00 H HETATM 108 H48 UNL 1 -0.499 -5.360 2.289 1.00 0.00 H HETATM 109 H49 UNL 1 -5.029 -0.573 2.165 1.00 0.00 H HETATM 110 H50 UNL 1 -6.040 -1.062 0.815 1.00 0.00 H HETATM 111 H51 UNL 1 -5.390 -2.265 1.898 1.00 0.00 H HETATM 112 H52 UNL 1 1.034 -1.771 3.251 1.00 0.00 H HETATM 113 H53 UNL 1 0.268 -0.794 4.498 1.00 0.00 H HETATM 114 H54 UNL 1 0.942 0.065 3.112 1.00 0.00 H HETATM 115 H55 UNL 1 -2.902 -1.714 3.371 1.00 0.00 H HETATM 116 H56 UNL 1 -1.558 -1.807 4.517 1.00 0.00 H HETATM 117 H57 UNL 1 -2.326 -0.258 4.178 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 CONECT 3 4 56 64 CONECT 4 5 65 66 CONECT 5 6 8 67 CONECT 6 7 CONECT 7 8 68 69 CONECT 8 9 13 CONECT 9 10 CONECT 10 11 12 12 CONECT 11 70 71 72 CONECT 13 14 56 73 CONECT 14 15 24 74 CONECT 15 16 CONECT 16 17 17 18 CONECT 18 19 19 23 CONECT 19 20 75 CONECT 20 21 21 76 CONECT 21 22 77 CONECT 22 23 23 78 CONECT 23 79 CONECT 24 25 26 58 CONECT 25 80 CONECT 26 27 81 82 CONECT 27 28 48 83 CONECT 28 29 CONECT 29 30 30 31 CONECT 31 32 33 84 CONECT 32 85 CONECT 33 34 42 86 CONECT 34 35 87 CONECT 35 36 36 37 CONECT 37 38 CONECT 38 39 40 41 CONECT 39 88 89 90 CONECT 40 91 92 93 CONECT 41 94 95 96 CONECT 42 43 43 47 CONECT 43 44 97 CONECT 44 45 45 98 CONECT 45 46 99 CONECT 46 47 47 100 CONECT 47 101 CONECT 48 49 50 50 CONECT 49 102 103 104 CONECT 50 51 58 CONECT 51 52 54 105 CONECT 52 53 CONECT 53 106 107 108 CONECT 54 55 55 56 CONECT 56 57 CONECT 57 109 110 111 CONECT 58 59 60 CONECT 59 112 113 114 CONECT 60 115 116 117 END