COMPND HMDB0012097 HETATM 1 C1 UNL 1 2.493 5.928 6.540 1.00 0.00 C HETATM 2 C2 UNL 1 2.430 4.652 5.732 1.00 0.00 C HETATM 3 C3 UNL 1 1.427 3.666 6.320 1.00 0.00 C HETATM 4 C4 UNL 1 0.045 4.254 6.346 1.00 0.00 C HETATM 5 C5 UNL 1 -0.991 3.338 6.917 1.00 0.00 C HETATM 6 C6 UNL 1 -1.047 2.075 6.076 1.00 0.00 C HETATM 7 C7 UNL 1 -2.088 1.126 6.632 1.00 0.00 C HETATM 8 C8 UNL 1 -2.160 -0.120 5.813 1.00 0.00 C HETATM 9 C9 UNL 1 -0.895 -0.901 5.739 1.00 0.00 C HETATM 10 C10 UNL 1 -1.137 -2.149 4.866 1.00 0.00 C HETATM 11 C11 UNL 1 0.100 -2.948 4.732 1.00 0.00 C HETATM 12 C12 UNL 1 1.293 -2.434 4.052 1.00 0.00 C HETATM 13 C13 UNL 1 1.341 -2.183 2.623 1.00 0.00 C HETATM 14 C14 UNL 1 0.633 -1.229 1.838 1.00 0.00 C HETATM 15 C15 UNL 1 -0.210 -0.269 2.140 1.00 0.00 C HETATM 16 C16 UNL 1 -0.866 0.644 1.164 1.00 0.00 C HETATM 17 O1 UNL 1 -0.093 1.821 1.124 1.00 0.00 O HETATM 18 C17 UNL 1 -0.982 0.062 -0.201 1.00 0.00 C HETATM 19 C18 UNL 1 -1.734 1.034 -1.135 1.00 0.00 C HETATM 20 O2 UNL 1 -3.004 1.278 -0.662 1.00 0.00 O HETATM 21 P1 UNL 1 -3.829 2.336 -1.686 1.00 0.00 P HETATM 22 O3 UNL 1 -4.559 3.366 -0.822 1.00 0.00 O HETATM 23 O4 UNL 1 -4.987 1.568 -2.623 1.00 0.00 O1- HETATM 24 O5 UNL 1 -2.707 3.148 -2.650 1.00 0.00 O HETATM 25 C19 UNL 1 -2.410 4.411 -2.148 1.00 0.00 C HETATM 26 C20 UNL 1 -1.403 5.041 -3.086 1.00 0.00 C HETATM 27 N1 UNL 1 -1.012 6.357 -2.675 1.00 0.00 N1+ HETATM 28 C21 UNL 1 -1.159 6.558 -1.237 1.00 0.00 C HETATM 29 C22 UNL 1 0.402 6.535 -2.965 1.00 0.00 C HETATM 30 C23 UNL 1 -1.771 7.405 -3.326 1.00 0.00 C HETATM 31 N2 UNL 1 -1.759 -1.174 -0.169 1.00 0.00 N HETATM 32 C24 UNL 1 -1.369 -2.347 -0.860 1.00 0.00 C HETATM 33 O6 UNL 1 -0.307 -2.306 -1.529 1.00 0.00 O HETATM 34 C25 UNL 1 -2.203 -3.546 -0.772 1.00 0.00 C HETATM 35 C26 UNL 1 -1.683 -4.736 -1.514 1.00 0.00 C HETATM 36 C27 UNL 1 -0.343 -5.221 -1.070 1.00 0.00 C HETATM 37 C28 UNL 1 0.033 -6.422 -1.906 1.00 0.00 C HETATM 38 C29 UNL 1 0.127 -6.136 -3.375 1.00 0.00 C HETATM 39 C30 UNL 1 1.188 -5.070 -3.663 1.00 0.00 C HETATM 40 C31 UNL 1 1.286 -4.782 -5.123 1.00 0.00 C HETATM 41 C32 UNL 1 2.301 -3.752 -5.504 1.00 0.00 C HETATM 42 C33 UNL 1 1.968 -2.429 -4.839 1.00 0.00 C HETATM 43 C34 UNL 1 2.949 -1.370 -5.172 1.00 0.00 C HETATM 44 C35 UNL 1 4.350 -1.510 -4.753 1.00 0.00 C HETATM 45 C36 UNL 1 4.692 -1.495 -3.316 1.00 0.00 C HETATM 46 C37 UNL 1 4.072 -2.578 -2.515 1.00 0.00 C HETATM 47 H1 UNL 1 1.677 6.634 6.246 1.00 0.00 H HETATM 48 H2 UNL 1 3.478 6.423 6.297 1.00 0.00 H HETATM 49 H3 UNL 1 2.505 5.686 7.606 1.00 0.00 H HETATM 50 H4 UNL 1 3.437 4.156 5.797 1.00 0.00 H HETATM 51 H5 UNL 1 2.178 4.891 4.687 1.00 0.00 H HETATM 52 H6 UNL 1 1.519 2.750 5.711 1.00 0.00 H HETATM 53 H7 UNL 1 1.704 3.438 7.375 1.00 0.00 H HETATM 54 H8 UNL 1 -0.275 4.504 5.307 1.00 0.00 H HETATM 55 H9 UNL 1 0.111 5.216 6.897 1.00 0.00 H HETATM 56 H10 UNL 1 -1.982 3.833 6.784 1.00 0.00 H HETATM 57 H11 UNL 1 -0.807 3.111 7.996 1.00 0.00 H HETATM 58 H12 UNL 1 -0.068 1.556 6.074 1.00 0.00 H HETATM 59 H13 UNL 1 -1.358 2.375 5.058 1.00 0.00 H HETATM 60 H14 UNL 1 -3.068 1.647 6.536 1.00 0.00 H HETATM 61 H15 UNL 1 -1.919 0.931 7.702 1.00 0.00 H HETATM 62 H16 UNL 1 -2.974 -0.778 6.177 1.00 0.00 H HETATM 63 H17 UNL 1 -2.437 0.185 4.764 1.00 0.00 H HETATM 64 H18 UNL 1 -0.004 -0.351 5.448 1.00 0.00 H HETATM 65 H19 UNL 1 -0.719 -1.303 6.781 1.00 0.00 H HETATM 66 H20 UNL 1 -1.863 -2.807 5.457 1.00 0.00 H HETATM 67 H21 UNL 1 -1.689 -1.913 3.957 1.00 0.00 H HETATM 68 H22 UNL 1 0.357 -3.329 5.785 1.00 0.00 H HETATM 69 H23 UNL 1 -0.222 -3.915 4.205 1.00 0.00 H HETATM 70 H24 UNL 1 2.144 -3.176 4.298 1.00 0.00 H HETATM 71 H25 UNL 1 1.688 -1.490 4.567 1.00 0.00 H HETATM 72 H26 UNL 1 2.475 -2.043 2.313 1.00 0.00 H HETATM 73 H27 UNL 1 1.194 -3.237 2.094 1.00 0.00 H HETATM 74 H28 UNL 1 0.806 -1.255 0.697 1.00 0.00 H HETATM 75 H29 UNL 1 -0.451 -0.068 3.173 1.00 0.00 H HETATM 76 H30 UNL 1 -1.892 0.902 1.571 1.00 0.00 H HETATM 77 H31 UNL 1 -0.040 2.124 2.078 1.00 0.00 H HETATM 78 H32 UNL 1 -0.018 -0.123 -0.686 1.00 0.00 H HETATM 79 H33 UNL 1 -1.144 1.968 -1.198 1.00 0.00 H HETATM 80 H34 UNL 1 -1.805 0.605 -2.153 1.00 0.00 H HETATM 81 H35 UNL 1 -1.997 4.286 -1.143 1.00 0.00 H HETATM 82 H36 UNL 1 -3.327 5.007 -2.157 1.00 0.00 H HETATM 83 H37 UNL 1 -1.804 5.025 -4.108 1.00 0.00 H HETATM 84 H38 UNL 1 -0.486 4.387 -3.041 1.00 0.00 H HETATM 85 H39 UNL 1 -0.449 5.964 -0.660 1.00 0.00 H HETATM 86 H40 UNL 1 -2.196 6.310 -0.929 1.00 0.00 H HETATM 87 H41 UNL 1 -0.951 7.645 -1.054 1.00 0.00 H HETATM 88 H42 UNL 1 1.009 6.019 -2.188 1.00 0.00 H HETATM 89 H43 UNL 1 0.660 6.060 -3.947 1.00 0.00 H HETATM 90 H44 UNL 1 0.700 7.594 -3.013 1.00 0.00 H HETATM 91 H45 UNL 1 -2.637 7.633 -2.677 1.00 0.00 H HETATM 92 H46 UNL 1 -1.118 8.300 -3.379 1.00 0.00 H HETATM 93 H47 UNL 1 -2.068 7.090 -4.347 1.00 0.00 H HETATM 94 H48 UNL 1 -2.640 -1.124 0.412 1.00 0.00 H HETATM 95 H49 UNL 1 -2.408 -3.780 0.292 1.00 0.00 H HETATM 96 H50 UNL 1 -3.203 -3.301 -1.229 1.00 0.00 H HETATM 97 H51 UNL 1 -2.406 -5.575 -1.289 1.00 0.00 H HETATM 98 H52 UNL 1 -1.761 -4.595 -2.610 1.00 0.00 H HETATM 99 H53 UNL 1 -0.416 -5.590 -0.018 1.00 0.00 H HETATM 100 H54 UNL 1 0.452 -4.454 -1.062 1.00 0.00 H HETATM 101 H55 UNL 1 -0.790 -7.173 -1.739 1.00 0.00 H HETATM 102 H56 UNL 1 0.962 -6.904 -1.541 1.00 0.00 H HETATM 103 H57 UNL 1 -0.813 -5.888 -3.864 1.00 0.00 H HETATM 104 H58 UNL 1 0.505 -7.070 -3.873 1.00 0.00 H HETATM 105 H59 UNL 1 0.937 -4.210 -3.035 1.00 0.00 H HETATM 106 H60 UNL 1 2.187 -5.435 -3.325 1.00 0.00 H HETATM 107 H61 UNL 1 0.311 -4.477 -5.556 1.00 0.00 H HETATM 108 H62 UNL 1 1.562 -5.719 -5.688 1.00 0.00 H HETATM 109 H63 UNL 1 3.333 -4.067 -5.297 1.00 0.00 H HETATM 110 H64 UNL 1 2.178 -3.567 -6.606 1.00 0.00 H HETATM 111 H65 UNL 1 0.994 -2.110 -5.344 1.00 0.00 H HETATM 112 H66 UNL 1 1.731 -2.527 -3.777 1.00 0.00 H HETATM 113 H67 UNL 1 2.573 -0.368 -4.806 1.00 0.00 H HETATM 114 H68 UNL 1 2.952 -1.268 -6.299 1.00 0.00 H HETATM 115 H69 UNL 1 4.910 -0.629 -5.218 1.00 0.00 H HETATM 116 H70 UNL 1 4.831 -2.395 -5.283 1.00 0.00 H HETATM 117 H71 UNL 1 4.493 -0.494 -2.837 1.00 0.00 H HETATM 118 H72 UNL 1 5.821 -1.597 -3.165 1.00 0.00 H HETATM 119 H73 UNL 1 4.780 -2.918 -1.690 1.00 0.00 H HETATM 120 H74 UNL 1 3.831 -3.453 -3.128 1.00 0.00 H HETATM 121 H75 UNL 1 3.155 -2.241 -1.968 1.00 0.00 H CONECT 1 2 47 48 49 CONECT 2 3 50 51 CONECT 3 4 52 53 CONECT 4 5 54 55 CONECT 5 6 56 57 CONECT 6 7 58 59 CONECT 7 8 60 61 CONECT 8 9 62 63 CONECT 9 10 64 65 CONECT 10 11 66 67 CONECT 11 12 68 69 CONECT 12 13 70 71 CONECT 13 14 72 73 CONECT 14 15 15 74 CONECT 15 16 75 CONECT 16 17 18 76 CONECT 17 77 CONECT 18 19 31 78 CONECT 19 20 79 80 CONECT 20 21 CONECT 21 22 22 23 24 CONECT 24 25 CONECT 25 26 81 82 CONECT 26 27 83 84 CONECT 27 28 29 30 CONECT 28 85 86 87 CONECT 29 88 89 90 CONECT 30 91 92 93 CONECT 31 32 94 CONECT 32 33 33 34 CONECT 34 35 95 96 CONECT 35 36 97 98 CONECT 36 37 99 100 CONECT 37 38 101 102 CONECT 38 39 103 104 CONECT 39 40 105 106 CONECT 40 41 107 108 CONECT 41 42 109 110 CONECT 42 43 111 112 CONECT 43 44 113 114 CONECT 44 45 115 116 CONECT 45 46 117 118 CONECT 46 119 120 121 END