COMPND HMDB0032786 HETATM 1 O1 UNL 1 -2.591 1.658 2.022 1.00 0.00 O HETATM 2 C1 UNL 1 -2.045 1.065 1.046 1.00 0.00 C HETATM 3 C2 UNL 1 -2.831 0.382 0.096 1.00 0.00 C HETATM 4 O2 UNL 1 -4.205 0.420 0.342 1.00 0.00 O HETATM 5 C3 UNL 1 -4.751 -0.575 1.204 1.00 0.00 C HETATM 6 O3 UNL 1 -4.810 -0.072 2.524 1.00 0.00 O HETATM 7 C4 UNL 1 -4.680 -1.182 3.354 1.00 0.00 C HETATM 8 C5 UNL 1 -5.023 -0.848 4.792 1.00 0.00 C HETATM 9 O4 UNL 1 -4.147 0.151 5.227 1.00 0.00 O HETATM 10 C6 UNL 1 -5.490 -2.329 2.825 1.00 0.00 C HETATM 11 O5 UNL 1 -5.951 -3.156 3.860 1.00 0.00 O HETATM 12 C7 UNL 1 -6.666 -1.827 2.033 1.00 0.00 C HETATM 13 O6 UNL 1 -7.411 -0.982 2.854 1.00 0.00 O HETATM 14 C8 UNL 1 -6.102 -1.016 0.841 1.00 0.00 C HETATM 15 O7 UNL 1 -6.992 0.032 0.579 1.00 0.00 O HETATM 16 C9 UNL 1 -7.631 -0.140 -0.647 1.00 0.00 C HETATM 17 O8 UNL 1 -8.988 -0.356 -0.341 1.00 0.00 O HETATM 18 C10 UNL 1 -9.760 -0.488 -1.475 1.00 0.00 C HETATM 19 C11 UNL 1 -11.153 -0.929 -1.061 1.00 0.00 C HETATM 20 O9 UNL 1 -11.068 -2.159 -0.388 1.00 0.00 O HETATM 21 C12 UNL 1 -9.841 0.879 -2.162 1.00 0.00 C HETATM 22 O10 UNL 1 -11.083 1.461 -1.924 1.00 0.00 O HETATM 23 C13 UNL 1 -8.794 1.818 -1.559 1.00 0.00 C HETATM 24 O11 UNL 1 -8.649 2.881 -2.435 1.00 0.00 O HETATM 25 C14 UNL 1 -7.460 1.100 -1.462 1.00 0.00 C HETATM 26 O12 UNL 1 -7.069 0.857 -2.784 1.00 0.00 O HETATM 27 C15 UNL 1 -2.250 -0.249 -0.949 1.00 0.00 C HETATM 28 C16 UNL 1 -2.959 -0.971 -1.977 1.00 0.00 C HETATM 29 C17 UNL 1 -2.236 -1.767 -2.858 1.00 0.00 C HETATM 30 C18 UNL 1 -2.784 -2.464 -3.892 1.00 0.00 C HETATM 31 C19 UNL 1 -4.150 -2.383 -4.092 1.00 0.00 C HETATM 32 O13 UNL 1 -4.660 -3.118 -5.167 1.00 0.00 O HETATM 33 C20 UNL 1 -4.903 -1.613 -3.253 1.00 0.00 C HETATM 34 C21 UNL 1 -4.298 -0.903 -2.189 1.00 0.00 C HETATM 35 O14 UNL 1 -0.907 -0.187 -1.017 1.00 0.00 O HETATM 36 C22 UNL 1 -0.148 0.417 -0.180 1.00 0.00 C HETATM 37 C23 UNL 1 1.241 0.447 -0.298 1.00 0.00 C HETATM 38 C24 UNL 1 2.081 1.072 0.563 1.00 0.00 C HETATM 39 O15 UNL 1 3.452 1.125 0.479 1.00 0.00 O HETATM 40 C25 UNL 1 4.205 0.578 -0.568 1.00 0.00 C HETATM 41 O16 UNL 1 5.108 1.499 -1.002 1.00 0.00 O HETATM 42 C26 UNL 1 6.236 1.708 -0.266 1.00 0.00 C HETATM 43 C27 UNL 1 5.996 2.519 0.988 1.00 0.00 C HETATM 44 O17 UNL 1 7.221 2.660 1.622 1.00 0.00 O HETATM 45 C28 UNL 1 7.026 0.462 -0.010 1.00 0.00 C HETATM 46 O18 UNL 1 8.257 0.545 -0.603 1.00 0.00 O HETATM 47 C29 UNL 1 9.310 0.324 0.259 1.00 0.00 C HETATM 48 O19 UNL 1 10.041 1.483 0.513 1.00 0.00 O HETATM 49 C30 UNL 1 11.141 1.059 1.291 1.00 0.00 C HETATM 50 C31 UNL 1 11.569 2.061 2.305 1.00 0.00 C HETATM 51 O20 UNL 1 11.956 3.282 1.778 1.00 0.00 O HETATM 52 C32 UNL 1 12.199 0.643 0.303 1.00 0.00 C HETATM 53 O21 UNL 1 13.363 0.177 0.911 1.00 0.00 O HETATM 54 C33 UNL 1 11.563 -0.399 -0.591 1.00 0.00 C HETATM 55 O22 UNL 1 11.564 0.038 -1.915 1.00 0.00 O HETATM 56 C34 UNL 1 10.193 -0.830 -0.132 1.00 0.00 C HETATM 57 O23 UNL 1 9.588 -1.452 -1.232 1.00 0.00 O HETATM 58 C35 UNL 1 6.296 -0.787 -0.495 1.00 0.00 C HETATM 59 O24 UNL 1 6.822 -1.937 0.081 1.00 0.00 O HETATM 60 C36 UNL 1 4.832 -0.724 -0.118 1.00 0.00 C HETATM 61 O25 UNL 1 4.189 -1.761 -0.780 1.00 0.00 O HETATM 62 C37 UNL 1 1.505 1.736 1.652 1.00 0.00 C HETATM 63 C38 UNL 1 0.142 1.741 1.821 1.00 0.00 C HETATM 64 O26 UNL 1 -0.456 2.382 2.877 1.00 0.00 O HETATM 65 C39 UNL 1 -0.685 1.080 0.904 1.00 0.00 C HETATM 66 H1 UNL 1 -4.042 -1.419 1.256 1.00 0.00 H HETATM 67 H2 UNL 1 -3.583 -1.456 3.337 1.00 0.00 H HETATM 68 H3 UNL 1 -4.777 -1.764 5.390 1.00 0.00 H HETATM 69 H4 UNL 1 -6.079 -0.620 4.941 1.00 0.00 H HETATM 70 H5 UNL 1 -3.380 0.262 4.612 1.00 0.00 H HETATM 71 H6 UNL 1 -4.831 -2.988 2.208 1.00 0.00 H HETATM 72 H7 UNL 1 -6.750 -2.729 4.258 1.00 0.00 H HETATM 73 H8 UNL 1 -7.262 -2.658 1.645 1.00 0.00 H HETATM 74 H9 UNL 1 -7.766 -0.222 2.322 1.00 0.00 H HETATM 75 H10 UNL 1 -6.114 -1.689 -0.028 1.00 0.00 H HETATM 76 H11 UNL 1 -7.225 -1.066 -1.102 1.00 0.00 H HETATM 77 H12 UNL 1 -9.346 -1.256 -2.146 1.00 0.00 H HETATM 78 H13 UNL 1 -11.619 -0.224 -0.351 1.00 0.00 H HETATM 79 H14 UNL 1 -11.843 -1.051 -1.915 1.00 0.00 H HETATM 80 H15 UNL 1 -10.201 -2.564 -0.639 1.00 0.00 H HETATM 81 H16 UNL 1 -9.615 0.742 -3.241 1.00 0.00 H HETATM 82 H17 UNL 1 -11.013 1.997 -1.097 1.00 0.00 H HETATM 83 H18 UNL 1 -9.126 2.149 -0.561 1.00 0.00 H HETATM 84 H19 UNL 1 -9.497 3.016 -2.919 1.00 0.00 H HETATM 85 H20 UNL 1 -6.752 1.838 -1.027 1.00 0.00 H HETATM 86 H21 UNL 1 -7.335 1.652 -3.308 1.00 0.00 H HETATM 87 H22 UNL 1 -1.172 -1.835 -2.708 1.00 0.00 H HETATM 88 H23 UNL 1 -2.187 -3.072 -4.558 1.00 0.00 H HETATM 89 H24 UNL 1 -4.970 -4.094 -5.038 1.00 0.00 H HETATM 90 H25 UNL 1 -5.966 -1.573 -3.435 1.00 0.00 H HETATM 91 H26 UNL 1 -4.924 -0.306 -1.599 1.00 0.00 H HETATM 92 H27 UNL 1 1.619 -0.092 -1.159 1.00 0.00 H HETATM 93 H28 UNL 1 3.496 0.358 -1.409 1.00 0.00 H HETATM 94 H29 UNL 1 6.886 2.385 -0.904 1.00 0.00 H HETATM 95 H30 UNL 1 5.670 3.533 0.658 1.00 0.00 H HETATM 96 H31 UNL 1 5.211 2.137 1.635 1.00 0.00 H HETATM 97 H32 UNL 1 7.342 1.979 2.323 1.00 0.00 H HETATM 98 H33 UNL 1 7.085 0.310 1.100 1.00 0.00 H HETATM 99 H34 UNL 1 8.854 0.076 1.259 1.00 0.00 H HETATM 100 H35 UNL 1 10.859 0.110 1.833 1.00 0.00 H HETATM 101 H36 UNL 1 10.686 2.220 2.992 1.00 0.00 H HETATM 102 H37 UNL 1 12.353 1.633 2.957 1.00 0.00 H HETATM 103 H38 UNL 1 12.440 3.797 2.462 1.00 0.00 H HETATM 104 H39 UNL 1 12.424 1.544 -0.303 1.00 0.00 H HETATM 105 H40 UNL 1 13.899 -0.345 0.274 1.00 0.00 H HETATM 106 H41 UNL 1 12.223 -1.291 -0.558 1.00 0.00 H HETATM 107 H42 UNL 1 11.654 1.024 -1.988 1.00 0.00 H HETATM 108 H43 UNL 1 10.257 -1.596 0.664 1.00 0.00 H HETATM 109 H44 UNL 1 9.269 -0.786 -1.904 1.00 0.00 H HETATM 110 H45 UNL 1 6.397 -0.873 -1.587 1.00 0.00 H HETATM 111 H46 UNL 1 6.458 -1.983 1.011 1.00 0.00 H HETATM 112 H47 UNL 1 4.728 -0.915 0.969 1.00 0.00 H HETATM 113 H48 UNL 1 3.878 -1.555 -1.681 1.00 0.00 H HETATM 114 H49 UNL 1 2.125 2.253 2.376 1.00 0.00 H HETATM 115 H50 UNL 1 0.095 2.871 3.563 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 65 CONECT 3 4 27 27 CONECT 4 5 CONECT 5 6 14 66 CONECT 6 7 CONECT 7 8 10 67 CONECT 8 9 68 69 CONECT 9 70 CONECT 10 11 12 71 CONECT 11 72 CONECT 12 13 14 73 CONECT 13 74 CONECT 14 15 75 CONECT 15 16 CONECT 16 17 25 76 CONECT 17 18 CONECT 18 19 21 77 CONECT 19 20 78 79 CONECT 20 80 CONECT 21 22 23 81 CONECT 22 82 CONECT 23 24 25 83 CONECT 24 84 CONECT 25 26 85 CONECT 26 86 CONECT 27 28 35 CONECT 28 29 29 34 CONECT 29 30 87 CONECT 30 31 31 88 CONECT 31 32 33 CONECT 32 89 CONECT 33 34 34 90 CONECT 34 91 CONECT 35 36 CONECT 36 37 37 65 CONECT 37 38 92 CONECT 38 39 62 62 CONECT 39 40 CONECT 40 41 60 93 CONECT 41 42 CONECT 42 43 45 94 CONECT 43 44 95 96 CONECT 44 97 CONECT 45 46 58 98 CONECT 46 47 CONECT 47 48 56 99 CONECT 48 49 CONECT 49 50 52 100 CONECT 50 51 101 102 CONECT 51 103 CONECT 52 53 54 104 CONECT 53 105 CONECT 54 55 56 106 CONECT 55 107 CONECT 56 57 108 CONECT 57 109 CONECT 58 59 60 110 CONECT 59 111 CONECT 60 61 112 CONECT 61 113 CONECT 62 63 114 CONECT 63 64 65 65 CONECT 64 115 END