COMPND HMDB0030447 HETATM 1 C1 UNL 1 -3.199 -3.029 0.208 1.00 0.00 C HETATM 2 C2 UNL 1 -4.304 -2.525 0.719 1.00 0.00 C HETATM 3 C3 UNL 1 -5.581 -3.169 0.203 1.00 0.00 C HETATM 4 C4 UNL 1 -4.423 -1.484 1.715 1.00 0.00 C HETATM 5 N1 UNL 1 -5.562 -0.612 1.685 1.00 0.00 N HETATM 6 C5 UNL 1 -6.765 -0.524 1.040 1.00 0.00 C HETATM 7 O1 UNL 1 -7.824 -0.752 1.778 1.00 0.00 O HETATM 8 C6 UNL 1 -7.154 -0.215 -0.348 1.00 0.00 C HETATM 9 N2 UNL 1 -8.513 -0.520 -0.687 1.00 0.00 N HETATM 10 C7 UNL 1 -8.742 -1.939 -0.599 1.00 0.00 C HETATM 11 C8 UNL 1 -6.895 1.232 -0.727 1.00 0.00 C HETATM 12 O2 UNL 1 -8.092 1.864 -0.293 1.00 0.00 O HETATM 13 C9 UNL 1 -5.734 1.850 -0.011 1.00 0.00 C HETATM 14 C10 UNL 1 -6.135 2.945 0.771 1.00 0.00 C HETATM 15 C11 UNL 1 -5.291 3.670 1.573 1.00 0.00 C HETATM 16 CL1 UNL 1 -5.834 5.026 2.531 1.00 0.00 CL HETATM 17 C12 UNL 1 -3.985 3.242 1.563 1.00 0.00 C HETATM 18 O3 UNL 1 -3.134 4.003 2.399 1.00 0.00 O HETATM 19 C13 UNL 1 -3.529 2.150 0.795 1.00 0.00 C HETATM 20 C14 UNL 1 -4.416 1.450 0.000 1.00 0.00 C HETATM 21 O4 UNL 1 -2.187 1.965 0.998 1.00 0.00 O HETATM 22 C15 UNL 1 -1.082 1.337 0.556 1.00 0.00 C HETATM 23 C16 UNL 1 0.083 1.696 1.497 1.00 0.00 C HETATM 24 C17 UNL 1 -0.634 1.834 -0.798 1.00 0.00 C HETATM 25 C18 UNL 1 -1.635 1.646 -1.894 1.00 0.00 C HETATM 26 C19 UNL 1 -1.252 -0.155 0.512 1.00 0.00 C HETATM 27 C20 UNL 1 0.091 -0.744 0.451 1.00 0.00 C HETATM 28 O5 UNL 1 0.718 -0.782 1.565 1.00 0.00 O HETATM 29 N3 UNL 1 0.745 -1.263 -0.673 1.00 0.00 N HETATM 30 C21 UNL 1 0.224 -1.379 -2.017 1.00 0.00 C HETATM 31 C22 UNL 1 0.966 -2.546 -2.573 1.00 0.00 C HETATM 32 C23 UNL 1 2.016 -2.756 -1.822 1.00 0.00 C HETATM 33 C24 UNL 1 2.119 -1.805 -0.708 1.00 0.00 C HETATM 34 C25 UNL 1 3.071 -0.685 -1.192 1.00 0.00 C HETATM 35 O6 UNL 1 2.528 0.165 -1.897 1.00 0.00 O HETATM 36 N4 UNL 1 4.371 -0.753 -0.787 1.00 0.00 N HETATM 37 C26 UNL 1 5.611 -0.045 -0.890 1.00 0.00 C HETATM 38 C27 UNL 1 6.681 -0.673 -0.107 1.00 0.00 C HETATM 39 O7 UNL 1 6.268 -1.784 0.483 1.00 0.00 O HETATM 40 N5 UNL 1 7.976 -0.306 0.108 1.00 0.00 N HETATM 41 C28 UNL 1 8.846 -1.166 0.964 1.00 0.00 C HETATM 42 C29 UNL 1 9.330 -0.597 2.009 1.00 0.00 C HETATM 43 C30 UNL 1 10.199 -1.222 2.986 1.00 0.00 C HETATM 44 O8 UNL 1 10.621 -2.393 2.988 1.00 0.00 O HETATM 45 O9 UNL 1 10.652 -0.463 4.091 1.00 0.00 O HETATM 46 C31 UNL 1 9.056 -2.495 0.560 1.00 0.00 C HETATM 47 O10 UNL 1 9.725 -3.414 1.074 1.00 0.00 O HETATM 48 O11 UNL 1 8.414 -2.919 -0.639 1.00 0.00 O HETATM 49 C32 UNL 1 5.767 1.074 -1.551 1.00 0.00 C HETATM 50 C33 UNL 1 4.610 1.739 -2.264 1.00 0.00 C HETATM 51 C34 UNL 1 7.114 1.685 -1.747 1.00 0.00 C HETATM 52 C35 UNL 1 7.341 2.903 -0.926 1.00 0.00 C HETATM 53 N6 UNL 1 -1.908 -0.666 1.731 1.00 0.00 N HETATM 54 C36 UNL 1 -3.203 -0.755 2.139 1.00 0.00 C HETATM 55 O12 UNL 1 -3.516 -0.016 3.192 1.00 0.00 O HETATM 56 H1 UNL 1 -3.293 -3.843 -0.525 1.00 0.00 H HETATM 57 H2 UNL 1 -2.190 -2.723 0.463 1.00 0.00 H HETATM 58 H3 UNL 1 -6.445 -2.944 0.829 1.00 0.00 H HETATM 59 H4 UNL 1 -5.412 -4.282 0.320 1.00 0.00 H HETATM 60 H5 UNL 1 -5.700 -3.016 -0.873 1.00 0.00 H HETATM 61 H6 UNL 1 -4.603 -2.158 2.689 1.00 0.00 H HETATM 62 H7 UNL 1 -5.415 0.209 2.415 1.00 0.00 H HETATM 63 H8 UNL 1 -6.517 -0.799 -1.029 1.00 0.00 H HETATM 64 H9 UNL 1 -8.744 -0.190 -1.624 1.00 0.00 H HETATM 65 H10 UNL 1 -8.046 -2.527 -1.272 1.00 0.00 H HETATM 66 H11 UNL 1 -9.763 -2.172 -1.004 1.00 0.00 H HETATM 67 H12 UNL 1 -8.727 -2.342 0.422 1.00 0.00 H HETATM 68 H13 UNL 1 -6.941 1.319 -1.800 1.00 0.00 H HETATM 69 H14 UNL 1 -8.319 2.642 -0.862 1.00 0.00 H HETATM 70 H15 UNL 1 -7.188 3.294 0.776 1.00 0.00 H HETATM 71 H16 UNL 1 -2.183 3.753 2.444 1.00 0.00 H HETATM 72 H17 UNL 1 -4.019 0.579 -0.630 1.00 0.00 H HETATM 73 H18 UNL 1 0.046 2.811 1.681 1.00 0.00 H HETATM 74 H19 UNL 1 -0.004 1.234 2.477 1.00 0.00 H HETATM 75 H20 UNL 1 1.046 1.453 1.019 1.00 0.00 H HETATM 76 H21 UNL 1 0.296 1.306 -1.042 1.00 0.00 H HETATM 77 H22 UNL 1 -0.327 2.916 -0.715 1.00 0.00 H HETATM 78 H23 UNL 1 -2.059 0.655 -2.000 1.00 0.00 H HETATM 79 H24 UNL 1 -1.122 1.883 -2.876 1.00 0.00 H HETATM 80 H25 UNL 1 -2.400 2.464 -1.786 1.00 0.00 H HETATM 81 H26 UNL 1 -1.896 -0.453 -0.329 1.00 0.00 H HETATM 82 H27 UNL 1 0.400 -0.464 -2.591 1.00 0.00 H HETATM 83 H28 UNL 1 -0.865 -1.616 -2.016 1.00 0.00 H HETATM 84 H29 UNL 1 0.625 -3.089 -3.466 1.00 0.00 H HETATM 85 H30 UNL 1 2.741 -3.561 -2.007 1.00 0.00 H HETATM 86 H31 UNL 1 2.458 -2.238 0.207 1.00 0.00 H HETATM 87 H32 UNL 1 4.526 -1.685 -0.165 1.00 0.00 H HETATM 88 H33 UNL 1 8.488 0.517 -0.200 1.00 0.00 H HETATM 89 H34 UNL 1 9.090 0.470 2.233 1.00 0.00 H HETATM 90 H35 UNL 1 9.973 0.189 4.476 1.00 0.00 H HETATM 91 H36 UNL 1 8.776 -2.475 -1.478 1.00 0.00 H HETATM 92 H37 UNL 1 3.875 2.166 -1.579 1.00 0.00 H HETATM 93 H38 UNL 1 4.324 1.264 -3.184 1.00 0.00 H HETATM 94 H39 UNL 1 5.120 2.714 -2.655 1.00 0.00 H HETATM 95 H40 UNL 1 7.921 1.016 -1.957 1.00 0.00 H HETATM 96 H41 UNL 1 6.975 2.172 -2.836 1.00 0.00 H HETATM 97 H42 UNL 1 8.273 3.425 -1.117 1.00 0.00 H HETATM 98 H43 UNL 1 7.270 2.617 0.148 1.00 0.00 H HETATM 99 H44 UNL 1 6.493 3.607 -1.141 1.00 0.00 H HETATM 100 H45 UNL 1 -1.158 -1.022 2.422 1.00 0.00 H CONECT 1 2 2 56 57 CONECT 2 3 4 CONECT 3 58 59 60 CONECT 4 5 54 61 CONECT 5 6 62 CONECT 6 7 7 8 CONECT 8 9 11 63 CONECT 9 10 64 CONECT 10 65 66 67 CONECT 11 12 13 68 CONECT 12 69 CONECT 13 14 14 20 CONECT 14 15 70 CONECT 15 16 17 17 CONECT 17 18 19 CONECT 18 71 CONECT 19 20 20 21 CONECT 20 72 CONECT 21 22 CONECT 22 23 24 26 CONECT 23 73 74 75 CONECT 24 25 76 77 CONECT 25 78 79 80 CONECT 26 27 53 81 CONECT 27 28 28 29 CONECT 29 30 33 CONECT 30 31 82 83 CONECT 31 32 32 84 CONECT 32 33 85 CONECT 33 34 86 CONECT 34 35 35 36 CONECT 36 37 87 CONECT 37 38 49 49 CONECT 38 39 39 40 CONECT 40 41 88 CONECT 41 42 42 46 CONECT 42 43 89 CONECT 43 44 44 45 CONECT 45 90 CONECT 46 47 47 48 CONECT 48 91 CONECT 49 50 51 CONECT 50 92 93 94 CONECT 51 52 95 96 CONECT 52 97 98 99 CONECT 53 54 100 CONECT 54 55 55 END