COMPND HMDB0029336 HETATM 1 C1 UNL 1 3.163 -1.949 -4.198 1.00 0.00 C HETATM 2 C2 UNL 1 1.883 -1.773 -3.463 1.00 0.00 C HETATM 3 C3 UNL 1 1.941 -1.709 -1.991 1.00 0.00 C HETATM 4 C4 UNL 1 2.526 -2.892 -1.311 1.00 0.00 C HETATM 5 C5 UNL 1 2.486 -0.444 -1.354 1.00 0.00 C HETATM 6 N1 UNL 1 2.472 -0.562 0.041 1.00 0.00 N HETATM 7 C6 UNL 1 1.820 -0.667 1.069 1.00 0.00 C HETATM 8 O1 UNL 1 2.164 -1.715 1.995 1.00 0.00 O HETATM 9 C7 UNL 1 0.662 0.136 1.577 1.00 0.00 C HETATM 10 C8 UNL 1 0.908 1.130 2.605 1.00 0.00 C HETATM 11 C9 UNL 1 1.423 0.298 3.744 1.00 0.00 C HETATM 12 C10 UNL 1 0.443 -0.846 3.670 1.00 0.00 C HETATM 13 N2 UNL 1 -0.237 -0.742 2.365 1.00 0.00 N HETATM 14 C11 UNL 1 -1.432 -1.381 2.020 1.00 0.00 C HETATM 15 O2 UNL 1 -1.957 -2.148 2.903 1.00 0.00 O HETATM 16 C12 UNL 1 -2.164 -1.285 0.767 1.00 0.00 C HETATM 17 C13 UNL 1 -3.136 -2.431 0.561 1.00 0.00 C HETATM 18 C14 UNL 1 -2.396 -3.754 0.547 1.00 0.00 C HETATM 19 C15 UNL 1 -3.417 -4.847 0.340 1.00 0.00 C HETATM 20 C16 UNL 1 -1.352 -3.832 -0.524 1.00 0.00 C HETATM 21 N3 UNL 1 -2.800 -0.015 0.513 1.00 0.00 N HETATM 22 C17 UNL 1 -3.706 0.418 1.304 1.00 0.00 C HETATM 23 O3 UNL 1 -3.992 -0.438 2.388 1.00 0.00 O HETATM 24 C18 UNL 1 -4.472 1.652 1.238 1.00 0.00 C HETATM 25 C19 UNL 1 -4.140 2.619 0.169 1.00 0.00 C HETATM 26 C20 UNL 1 -4.259 2.162 -1.214 1.00 0.00 C HETATM 27 C21 UNL 1 -3.209 1.713 -1.957 1.00 0.00 C HETATM 28 C22 UNL 1 -3.368 1.281 -3.254 1.00 0.00 C HETATM 29 C23 UNL 1 -4.621 1.307 -3.802 1.00 0.00 C HETATM 30 C24 UNL 1 -5.715 1.753 -3.090 1.00 0.00 C HETATM 31 C25 UNL 1 -5.540 2.186 -1.783 1.00 0.00 C HETATM 32 N4 UNL 1 -5.927 1.404 1.310 1.00 0.00 N HETATM 33 C26 UNL 1 -6.291 0.800 2.571 1.00 0.00 C HETATM 34 O4 UNL 1 1.618 2.309 2.353 1.00 0.00 O HETATM 35 C27 UNL 1 2.750 2.555 1.546 1.00 0.00 C HETATM 36 C28 UNL 1 3.923 2.847 2.262 1.00 0.00 C HETATM 37 C29 UNL 1 5.124 3.100 1.669 1.00 0.00 C HETATM 38 C30 UNL 1 5.132 3.054 0.294 1.00 0.00 C HETATM 39 O5 UNL 1 6.378 3.319 -0.326 1.00 0.00 O HETATM 40 C31 UNL 1 7.507 3.602 0.440 1.00 0.00 C HETATM 41 C32 UNL 1 3.980 2.765 -0.484 1.00 0.00 C HETATM 42 C33 UNL 1 2.791 2.522 0.156 1.00 0.00 C HETATM 43 C34 UNL 1 4.341 2.699 -1.923 1.00 0.00 C HETATM 44 C35 UNL 1 4.017 1.775 -2.820 1.00 0.00 C HETATM 45 N5 UNL 1 4.253 0.424 -2.636 1.00 0.00 N HETATM 46 C36 UNL 1 3.942 -0.386 -1.728 1.00 0.00 C HETATM 47 O6 UNL 1 4.837 -1.211 -1.065 1.00 0.00 O HETATM 48 H1 UNL 1 3.421 -1.067 -4.814 1.00 0.00 H HETATM 49 H2 UNL 1 3.117 -2.796 -4.948 1.00 0.00 H HETATM 50 H3 UNL 1 4.037 -2.185 -3.571 1.00 0.00 H HETATM 51 H4 UNL 1 1.364 -0.899 -3.919 1.00 0.00 H HETATM 52 H5 UNL 1 1.237 -2.640 -3.733 1.00 0.00 H HETATM 53 H6 UNL 1 0.848 -1.680 -1.638 1.00 0.00 H HETATM 54 H7 UNL 1 3.115 -2.634 -0.410 1.00 0.00 H HETATM 55 H8 UNL 1 1.743 -3.626 -0.991 1.00 0.00 H HETATM 56 H9 UNL 1 3.216 -3.488 -1.946 1.00 0.00 H HETATM 57 H10 UNL 1 1.954 0.454 -1.757 1.00 0.00 H HETATM 58 H11 UNL 1 3.114 -1.906 2.226 1.00 0.00 H HETATM 59 H12 UNL 1 0.048 0.507 0.698 1.00 0.00 H HETATM 60 H13 UNL 1 -0.115 1.476 2.949 1.00 0.00 H HETATM 61 H14 UNL 1 1.346 0.884 4.679 1.00 0.00 H HETATM 62 H15 UNL 1 2.470 -0.022 3.578 1.00 0.00 H HETATM 63 H16 UNL 1 -0.367 -0.671 4.440 1.00 0.00 H HETATM 64 H17 UNL 1 0.865 -1.824 3.867 1.00 0.00 H HETATM 65 H18 UNL 1 -1.399 -1.393 -0.061 1.00 0.00 H HETATM 66 H19 UNL 1 -3.572 -2.289 -0.451 1.00 0.00 H HETATM 67 H20 UNL 1 -3.909 -2.503 1.336 1.00 0.00 H HETATM 68 H21 UNL 1 -1.897 -3.983 1.513 1.00 0.00 H HETATM 69 H22 UNL 1 -2.856 -5.813 0.176 1.00 0.00 H HETATM 70 H23 UNL 1 -4.014 -5.034 1.268 1.00 0.00 H HETATM 71 H24 UNL 1 -4.047 -4.705 -0.552 1.00 0.00 H HETATM 72 H25 UNL 1 -1.686 -3.421 -1.490 1.00 0.00 H HETATM 73 H26 UNL 1 -0.446 -3.318 -0.141 1.00 0.00 H HETATM 74 H27 UNL 1 -1.121 -4.910 -0.686 1.00 0.00 H HETATM 75 H28 UNL 1 -3.804 -0.185 3.352 1.00 0.00 H HETATM 76 H29 UNL 1 -4.278 2.198 2.222 1.00 0.00 H HETATM 77 H30 UNL 1 -4.799 3.535 0.245 1.00 0.00 H HETATM 78 H31 UNL 1 -3.093 3.013 0.332 1.00 0.00 H HETATM 79 H32 UNL 1 -2.207 1.695 -1.547 1.00 0.00 H HETATM 80 H33 UNL 1 -2.504 0.934 -3.797 1.00 0.00 H HETATM 81 H34 UNL 1 -4.801 0.970 -4.839 1.00 0.00 H HETATM 82 H35 UNL 1 -6.685 1.752 -3.569 1.00 0.00 H HETATM 83 H36 UNL 1 -6.383 2.533 -1.225 1.00 0.00 H HETATM 84 H37 UNL 1 -6.449 2.302 1.225 1.00 0.00 H HETATM 85 H38 UNL 1 -5.714 1.254 3.414 1.00 0.00 H HETATM 86 H39 UNL 1 -6.301 -0.292 2.573 1.00 0.00 H HETATM 87 H40 UNL 1 -7.358 1.103 2.781 1.00 0.00 H HETATM 88 H41 UNL 1 3.977 2.918 3.366 1.00 0.00 H HETATM 89 H42 UNL 1 6.029 3.324 2.231 1.00 0.00 H HETATM 90 H43 UNL 1 7.726 2.795 1.192 1.00 0.00 H HETATM 91 H44 UNL 1 8.415 3.656 -0.192 1.00 0.00 H HETATM 92 H45 UNL 1 7.315 4.550 0.984 1.00 0.00 H HETATM 93 H46 UNL 1 1.801 2.355 -0.400 1.00 0.00 H HETATM 94 H47 UNL 1 5.005 3.557 -2.271 1.00 0.00 H HETATM 95 H48 UNL 1 3.558 2.131 -3.733 1.00 0.00 H HETATM 96 H49 UNL 1 5.730 -1.416 -1.462 1.00 0.00 H CONECT 1 2 48 49 50 CONECT 2 3 51 52 CONECT 3 4 5 53 CONECT 4 54 55 56 CONECT 5 6 46 57 CONECT 6 7 7 CONECT 7 8 9 CONECT 8 58 CONECT 9 10 13 59 CONECT 10 11 34 60 CONECT 11 12 61 62 CONECT 12 13 63 64 CONECT 13 14 CONECT 14 15 15 16 CONECT 16 17 21 65 CONECT 17 18 66 67 CONECT 18 19 20 68 CONECT 19 69 70 71 CONECT 20 72 73 74 CONECT 21 22 22 CONECT 22 23 24 CONECT 23 75 CONECT 24 25 32 76 CONECT 25 26 77 78 CONECT 26 27 27 31 CONECT 27 28 79 CONECT 28 29 29 80 CONECT 29 30 81 CONECT 30 31 31 82 CONECT 31 83 CONECT 32 33 84 CONECT 33 85 86 87 CONECT 34 35 CONECT 35 36 36 42 CONECT 36 37 88 CONECT 37 38 38 89 CONECT 38 39 41 CONECT 39 40 CONECT 40 90 91 92 CONECT 41 42 42 43 CONECT 42 93 CONECT 43 44 44 94 CONECT 44 45 95 CONECT 45 46 46 CONECT 46 47 CONECT 47 96 END