COMPND HMDB0015582 HETATM 1 C1 UNL 1 4.437 -1.721 -2.623 1.00 0.00 C HETATM 2 C2 UNL 1 5.852 -1.273 -2.622 1.00 0.00 C HETATM 3 C3 UNL 1 6.695 -1.730 -3.630 1.00 0.00 C HETATM 4 C4 UNL 1 8.003 -1.346 -3.692 1.00 0.00 C HETATM 5 C5 UNL 1 8.496 -0.466 -2.708 1.00 0.00 C HETATM 6 C6 UNL 1 9.911 -0.137 -2.937 1.00 0.00 C HETATM 7 O1 UNL 1 9.895 0.737 -3.978 1.00 0.00 O HETATM 8 N1 UNL 1 11.045 -0.519 -2.405 1.00 0.00 N HETATM 9 C7 UNL 1 12.237 -0.914 -1.855 1.00 0.00 C HETATM 10 C8 UNL 1 12.752 -2.037 -2.672 1.00 0.00 C HETATM 11 C9 UNL 1 13.726 -2.822 -2.198 1.00 0.00 C HETATM 12 C10 UNL 1 14.310 -2.664 -0.974 1.00 0.00 C HETATM 13 S1 UNL 1 15.561 -3.691 -0.374 1.00 0.00 S HETATM 14 O2 UNL 1 15.915 -4.719 -1.407 1.00 0.00 O HETATM 15 O3 UNL 1 15.170 -4.369 0.915 1.00 0.00 O HETATM 16 O4 UNL 1 16.990 -2.836 -0.060 1.00 0.00 O HETATM 17 C11 UNL 1 13.854 -1.618 -0.196 1.00 0.00 C HETATM 18 C12 UNL 1 14.504 -1.374 0.986 1.00 0.00 C HETATM 19 C13 UNL 1 14.184 -0.284 1.763 1.00 0.00 C HETATM 20 S2 UNL 1 15.031 0.063 3.254 1.00 0.00 S HETATM 21 O5 UNL 1 14.107 0.328 4.394 1.00 0.00 O HETATM 22 O6 UNL 1 15.846 -1.193 3.568 1.00 0.00 O HETATM 23 O7 UNL 1 16.139 1.295 2.981 1.00 0.00 O HETATM 24 C14 UNL 1 13.188 0.531 1.282 1.00 0.00 C HETATM 25 C15 UNL 1 12.499 0.340 0.109 1.00 0.00 C HETATM 26 S3 UNL 1 11.294 1.432 -0.458 1.00 0.00 S HETATM 27 O8 UNL 1 11.498 2.121 -1.718 1.00 0.00 O HETATM 28 O9 UNL 1 9.937 1.029 -0.032 1.00 0.00 O HETATM 29 O10 UNL 1 11.461 2.799 0.645 1.00 0.00 O HETATM 30 C16 UNL 1 12.826 -0.771 -0.671 1.00 0.00 C HETATM 31 C17 UNL 1 7.683 -0.040 -1.759 1.00 0.00 C HETATM 32 C18 UNL 1 6.325 -0.416 -1.656 1.00 0.00 C HETATM 33 N2 UNL 1 5.485 -0.007 -0.604 1.00 0.00 N HETATM 34 C19 UNL 1 5.788 0.785 0.493 1.00 0.00 C HETATM 35 O11 UNL 1 6.932 1.271 0.673 1.00 0.00 O HETATM 36 C20 UNL 1 4.824 1.130 1.551 1.00 0.00 C HETATM 37 C21 UNL 1 5.288 1.099 2.862 1.00 0.00 C HETATM 38 C22 UNL 1 4.499 1.426 3.929 1.00 0.00 C HETATM 39 C23 UNL 1 3.207 1.803 3.725 1.00 0.00 C HETATM 40 C24 UNL 1 2.716 1.843 2.402 1.00 0.00 C HETATM 41 N3 UNL 1 1.372 2.257 2.251 1.00 0.00 N HETATM 42 C25 UNL 1 0.566 2.175 1.078 1.00 0.00 C HETATM 43 O12 UNL 1 0.974 1.707 0.013 1.00 0.00 O HETATM 44 N4 UNL 1 -0.764 2.647 1.129 1.00 0.00 N HETATM 45 C26 UNL 1 -1.665 2.614 0.070 1.00 0.00 C HETATM 46 C27 UNL 1 -1.350 2.662 -1.264 1.00 0.00 C HETATM 47 C28 UNL 1 -2.342 2.555 -2.243 1.00 0.00 C HETATM 48 C29 UNL 1 -3.688 2.396 -1.911 1.00 0.00 C HETATM 49 C30 UNL 1 -3.987 2.349 -0.590 1.00 0.00 C HETATM 50 C31 UNL 1 -5.379 2.126 -0.062 1.00 0.00 C HETATM 51 O13 UNL 1 -6.292 2.651 -0.712 1.00 0.00 O HETATM 52 N5 UNL 1 -5.493 1.343 1.109 1.00 0.00 N HETATM 53 C32 UNL 1 -6.670 1.000 1.782 1.00 0.00 C HETATM 54 C33 UNL 1 -7.957 1.302 1.335 1.00 0.00 C HETATM 55 C34 UNL 1 -9.027 0.900 2.075 1.00 0.00 C HETATM 56 C35 UNL 1 -10.441 1.141 1.694 1.00 0.00 C HETATM 57 O14 UNL 1 -11.009 1.994 2.372 1.00 0.00 O HETATM 58 N6 UNL 1 -10.952 0.363 0.627 1.00 0.00 N HETATM 59 C36 UNL 1 -12.285 0.481 0.215 1.00 0.00 C HETATM 60 C37 UNL 1 -12.851 1.768 0.312 1.00 0.00 C HETATM 61 C38 UNL 1 -14.095 2.027 -0.197 1.00 0.00 C HETATM 62 C39 UNL 1 -14.835 1.048 -0.817 1.00 0.00 C HETATM 63 S4 UNL 1 -16.453 1.396 -1.448 1.00 0.00 S HETATM 64 O15 UNL 1 -16.519 1.226 -2.930 1.00 0.00 O HETATM 65 O16 UNL 1 -16.764 2.829 -1.148 1.00 0.00 O HETATM 66 O17 UNL 1 -17.587 0.426 -0.673 1.00 0.00 O HETATM 67 C40 UNL 1 -14.295 -0.216 -0.918 1.00 0.00 C HETATM 68 C41 UNL 1 -15.065 -1.174 -1.498 1.00 0.00 C HETATM 69 C42 UNL 1 -14.609 -2.449 -1.590 1.00 0.00 C HETATM 70 S5 UNL 1 -15.572 -3.690 -2.330 1.00 0.00 S HETATM 71 O18 UNL 1 -16.468 -3.188 -3.410 1.00 0.00 O HETATM 72 O19 UNL 1 -14.727 -4.788 -2.909 1.00 0.00 O HETATM 73 O20 UNL 1 -16.562 -4.417 -1.161 1.00 0.00 O HETATM 74 C43 UNL 1 -13.381 -2.739 -1.090 1.00 0.00 C HETATM 75 C44 UNL 1 -12.521 -1.802 -0.472 1.00 0.00 C HETATM 76 S6 UNL 1 -11.034 -2.304 0.196 1.00 0.00 S HETATM 77 O21 UNL 1 -11.225 -3.871 0.345 1.00 0.00 O HETATM 78 O22 UNL 1 -9.840 -2.335 -0.669 1.00 0.00 O HETATM 79 O23 UNL 1 -10.784 -1.985 1.825 1.00 0.00 O HETATM 80 C45 UNL 1 -13.006 -0.511 -0.397 1.00 0.00 C HETATM 81 C46 UNL 1 -8.859 0.204 3.254 1.00 0.00 C HETATM 82 C47 UNL 1 -7.614 -0.098 3.705 1.00 0.00 C HETATM 83 C48 UNL 1 -6.508 0.284 2.997 1.00 0.00 C HETATM 84 C49 UNL 1 -5.130 -0.047 3.490 1.00 0.00 C HETATM 85 C50 UNL 1 -3.030 2.454 0.374 1.00 0.00 C HETATM 86 C51 UNL 1 3.526 1.507 1.344 1.00 0.00 C HETATM 87 H1 UNL 1 3.738 -0.859 -2.767 1.00 0.00 H HETATM 88 H2 UNL 1 4.289 -2.453 -3.446 1.00 0.00 H HETATM 89 H3 UNL 1 4.251 -2.261 -1.683 1.00 0.00 H HETATM 90 H4 UNL 1 6.280 -2.411 -4.367 1.00 0.00 H HETATM 91 H5 UNL 1 8.644 -1.719 -4.491 1.00 0.00 H HETATM 92 H6 UNL 1 11.744 0.118 -3.361 1.00 0.00 H HETATM 93 H7 UNL 1 12.304 -2.177 -3.660 1.00 0.00 H HETATM 94 H8 UNL 1 14.117 -3.666 -2.794 1.00 0.00 H HETATM 95 H9 UNL 1 17.659 -3.459 0.286 1.00 0.00 H HETATM 96 H10 UNL 1 15.285 -2.074 1.311 1.00 0.00 H HETATM 97 H11 UNL 1 16.175 1.945 3.728 1.00 0.00 H HETATM 98 H12 UNL 1 12.904 1.422 1.876 1.00 0.00 H HETATM 99 H13 UNL 1 11.252 2.462 1.522 1.00 0.00 H HETATM 100 H14 UNL 1 7.965 0.674 -0.995 1.00 0.00 H HETATM 101 H15 UNL 1 4.487 -0.369 -0.671 1.00 0.00 H HETATM 102 H16 UNL 1 6.301 0.798 3.042 1.00 0.00 H HETATM 103 H17 UNL 1 4.875 1.398 4.983 1.00 0.00 H HETATM 104 H18 UNL 1 2.553 2.077 4.536 1.00 0.00 H HETATM 105 H19 UNL 1 0.875 2.683 3.084 1.00 0.00 H HETATM 106 H20 UNL 1 -1.126 3.071 2.042 1.00 0.00 H HETATM 107 H21 UNL 1 -0.314 2.778 -1.568 1.00 0.00 H HETATM 108 H22 UNL 1 -2.094 2.597 -3.291 1.00 0.00 H HETATM 109 H23 UNL 1 -4.455 2.319 -2.647 1.00 0.00 H HETATM 110 H24 UNL 1 -4.587 0.966 1.512 1.00 0.00 H HETATM 111 H25 UNL 1 -8.087 1.845 0.414 1.00 0.00 H HETATM 112 H26 UNL 1 -10.297 -0.178 0.119 1.00 0.00 H HETATM 113 H27 UNL 1 -12.339 2.607 0.763 1.00 0.00 H HETATM 114 H28 UNL 1 -14.521 3.027 -0.116 1.00 0.00 H HETATM 115 H29 UNL 1 -17.298 0.331 0.257 1.00 0.00 H HETATM 116 H30 UNL 1 -16.045 -0.898 -1.878 1.00 0.00 H HETATM 117 H31 UNL 1 -16.002 -5.064 -0.637 1.00 0.00 H HETATM 118 H32 UNL 1 -12.979 -3.760 -1.149 1.00 0.00 H HETATM 119 H33 UNL 1 -11.691 -1.835 2.208 1.00 0.00 H HETATM 120 H34 UNL 1 -9.715 -0.103 3.829 1.00 0.00 H HETATM 121 H35 UNL 1 -7.468 -0.653 4.649 1.00 0.00 H HETATM 122 H36 UNL 1 -4.682 -0.747 2.763 1.00 0.00 H HETATM 123 H37 UNL 1 -5.248 -0.569 4.460 1.00 0.00 H HETATM 124 H38 UNL 1 -4.524 0.864 3.672 1.00 0.00 H HETATM 125 H39 UNL 1 -3.290 2.429 1.424 1.00 0.00 H HETATM 126 H40 UNL 1 3.146 1.536 0.348 1.00 0.00 H CONECT 1 2 87 88 89 CONECT 2 3 3 32 CONECT 3 4 90 CONECT 4 5 5 91 CONECT 5 6 31 CONECT 6 7 7 8 CONECT 8 9 92 CONECT 9 10 10 30 CONECT 10 11 93 CONECT 11 12 12 94 CONECT 12 13 17 CONECT 13 14 14 15 15 CONECT 13 16 CONECT 16 95 CONECT 17 18 18 30 CONECT 18 19 96 CONECT 19 20 24 24 CONECT 20 21 21 22 22 CONECT 20 23 CONECT 23 97 CONECT 24 25 98 CONECT 25 26 30 30 CONECT 26 27 27 28 28 CONECT 26 29 CONECT 29 99 CONECT 31 32 32 100 CONECT 32 33 CONECT 33 34 101 CONECT 34 35 35 36 CONECT 36 37 37 86 CONECT 37 38 102 CONECT 38 39 39 103 CONECT 39 40 104 CONECT 40 41 86 86 CONECT 41 42 105 CONECT 42 43 43 44 CONECT 44 45 106 CONECT 45 46 46 85 CONECT 46 47 107 CONECT 47 48 48 108 CONECT 48 49 109 CONECT 49 50 85 85 CONECT 50 51 51 52 CONECT 52 53 110 CONECT 53 54 54 83 CONECT 54 55 111 CONECT 55 56 81 81 CONECT 56 57 57 58 CONECT 58 59 112 CONECT 59 60 60 80 CONECT 60 61 113 CONECT 61 62 62 114 CONECT 62 63 67 CONECT 63 64 64 65 65 CONECT 63 66 CONECT 66 115 CONECT 67 68 68 80 CONECT 68 69 116 CONECT 69 70 74 74 CONECT 70 71 71 72 72 CONECT 70 73 CONECT 73 117 CONECT 74 75 118 CONECT 75 76 80 80 CONECT 76 77 77 78 78 CONECT 76 79 CONECT 79 119 CONECT 81 82 120 CONECT 82 83 83 121 CONECT 83 84 CONECT 84 122 123 124 CONECT 85 125 CONECT 86 126 END