COMPND HMDB0001035 HETATM 1 C1 UNL 1 -0.194 -6.638 -3.085 1.00 0.00 C HETATM 2 C2 UNL 1 1.177 -6.200 -2.693 1.00 0.00 C HETATM 3 C3 UNL 1 1.282 -5.610 -1.319 1.00 0.00 C HETATM 4 C4 UNL 1 0.837 -6.603 -0.269 1.00 0.00 C HETATM 5 C5 UNL 1 0.772 -4.244 -1.163 1.00 0.00 C HETATM 6 N1 UNL 1 -0.637 -4.101 -1.496 1.00 0.00 N HETATM 7 C6 UNL 1 -1.544 -3.641 -0.497 1.00 0.00 C HETATM 8 O1 UNL 1 -1.010 -3.404 0.682 1.00 0.00 O HETATM 9 C7 UNL 1 -2.969 -3.378 -0.539 1.00 0.00 C HETATM 10 C8 UNL 1 -3.173 -2.021 -1.305 1.00 0.00 C HETATM 11 C9 UNL 1 -2.655 -2.050 -2.676 1.00 0.00 C HETATM 12 C10 UNL 1 -3.450 -2.532 -3.723 1.00 0.00 C HETATM 13 C11 UNL 1 -3.021 -2.524 -5.026 1.00 0.00 C HETATM 14 C12 UNL 1 -1.782 -2.039 -5.368 1.00 0.00 C HETATM 15 O2 UNL 1 -1.323 -2.021 -6.703 1.00 0.00 O HETATM 16 C13 UNL 1 -0.986 -1.564 -4.354 1.00 0.00 C HETATM 17 C14 UNL 1 -1.415 -1.567 -3.022 1.00 0.00 C HETATM 18 N2 UNL 1 -3.375 -3.036 0.810 1.00 0.00 N HETATM 19 C15 UNL 1 -4.354 -2.170 1.279 1.00 0.00 C HETATM 20 O3 UNL 1 -5.085 -1.486 0.560 1.00 0.00 O HETATM 21 C16 UNL 1 -4.569 -2.016 2.761 1.00 0.00 C HETATM 22 N3 UNL 1 -4.600 -0.572 3.051 1.00 0.00 N HETATM 23 C17 UNL 1 -3.757 -0.017 4.027 1.00 0.00 C HETATM 24 O4 UNL 1 -3.004 -0.889 4.628 1.00 0.00 O HETATM 25 C18 UNL 1 -3.605 1.362 4.458 1.00 0.00 C HETATM 26 C19 UNL 1 -2.770 2.188 3.473 1.00 0.00 C HETATM 27 C20 UNL 1 -3.347 2.266 2.095 1.00 0.00 C HETATM 28 C21 UNL 1 -4.722 2.889 2.032 1.00 0.00 C HETATM 29 N4 UNL 1 -5.112 2.900 0.621 1.00 0.00 N HETATM 30 C22 UNL 1 -6.296 2.671 0.206 1.00 0.00 C HETATM 31 N5 UNL 1 -6.584 2.703 -1.179 1.00 0.00 N HETATM 32 N6 UNL 1 -7.342 2.376 1.113 1.00 0.00 N HETATM 33 N7 UNL 1 -2.807 1.401 5.707 1.00 0.00 N HETATM 34 C23 UNL 1 -3.085 2.303 6.735 1.00 0.00 C HETATM 35 O5 UNL 1 -4.004 3.142 6.668 1.00 0.00 O HETATM 36 C24 UNL 1 -2.265 2.295 7.997 1.00 0.00 C HETATM 37 N8 UNL 1 -1.537 1.024 8.124 1.00 0.00 N HETATM 38 C25 UNL 1 -1.208 3.374 7.891 1.00 0.00 C HETATM 39 C26 UNL 1 -0.385 3.419 9.111 1.00 0.00 C HETATM 40 O6 UNL 1 -0.632 2.701 10.089 1.00 0.00 O HETATM 41 O7 UNL 1 0.683 4.301 9.129 1.00 0.00 O HETATM 42 C27 UNL 1 -5.893 -2.626 3.180 1.00 0.00 C HETATM 43 C28 UNL 1 -5.993 -4.082 2.877 1.00 0.00 C HETATM 44 C29 UNL 1 -6.011 -2.356 4.685 1.00 0.00 C HETATM 45 C30 UNL 1 1.636 -3.290 -1.907 1.00 0.00 C HETATM 46 O8 UNL 1 1.448 -3.195 -3.143 1.00 0.00 O HETATM 47 N9 UNL 1 2.612 -2.503 -1.308 1.00 0.00 N HETATM 48 C31 UNL 1 3.438 -1.535 -2.105 1.00 0.00 C HETATM 49 C32 UNL 1 2.364 -0.444 -2.377 1.00 0.00 C HETATM 50 C33 UNL 1 2.827 0.645 -3.226 1.00 0.00 C HETATM 51 C34 UNL 1 2.027 1.815 -3.337 1.00 0.00 C HETATM 52 N10 UNL 1 2.651 2.598 -4.191 1.00 0.00 N HETATM 53 C35 UNL 1 3.758 2.018 -4.612 1.00 0.00 C HETATM 54 N11 UNL 1 3.871 0.815 -4.020 1.00 0.00 N HETATM 55 C36 UNL 1 4.390 -0.915 -1.182 1.00 0.00 C HETATM 56 O9 UNL 1 3.905 -0.585 0.008 1.00 0.00 O HETATM 57 N12 UNL 1 5.746 -0.602 -1.314 1.00 0.00 N HETATM 58 C37 UNL 1 6.586 -0.845 -2.468 1.00 0.00 C HETATM 59 C38 UNL 1 7.982 -0.998 -1.819 1.00 0.00 C HETATM 60 C39 UNL 1 7.887 0.210 -0.872 1.00 0.00 C HETATM 61 C40 UNL 1 6.537 0.012 -0.251 1.00 0.00 C HETATM 62 C41 UNL 1 6.015 1.308 0.210 1.00 0.00 C HETATM 63 O10 UNL 1 6.504 1.774 1.265 1.00 0.00 O HETATM 64 N13 UNL 1 5.018 2.052 -0.443 1.00 0.00 N HETATM 65 C42 UNL 1 4.527 3.307 0.055 1.00 0.00 C HETATM 66 C43 UNL 1 4.904 4.479 -0.826 1.00 0.00 C HETATM 67 C44 UNL 1 6.383 4.608 -0.902 1.00 0.00 C HETATM 68 C45 UNL 1 7.020 5.416 0.044 1.00 0.00 C HETATM 69 C46 UNL 1 8.386 5.526 -0.037 1.00 0.00 C HETATM 70 C47 UNL 1 9.095 4.871 -1.003 1.00 0.00 C HETATM 71 C48 UNL 1 8.448 4.087 -1.917 1.00 0.00 C HETATM 72 C49 UNL 1 7.093 3.952 -1.872 1.00 0.00 C HETATM 73 C50 UNL 1 3.060 3.331 0.254 1.00 0.00 C HETATM 74 O11 UNL 1 2.346 2.334 0.030 1.00 0.00 O HETATM 75 O12 UNL 1 2.461 4.499 0.706 1.00 0.00 O HETATM 76 H1 UNL 1 -0.856 -6.665 -2.181 1.00 0.00 H HETATM 77 H2 UNL 1 -0.128 -7.716 -3.422 1.00 0.00 H HETATM 78 H3 UNL 1 -0.637 -6.109 -3.936 1.00 0.00 H HETATM 79 H4 UNL 1 1.874 -7.082 -2.816 1.00 0.00 H HETATM 80 H5 UNL 1 1.548 -5.480 -3.474 1.00 0.00 H HETATM 81 H6 UNL 1 2.416 -5.540 -1.138 1.00 0.00 H HETATM 82 H7 UNL 1 1.278 -6.306 0.702 1.00 0.00 H HETATM 83 H8 UNL 1 -0.252 -6.722 -0.229 1.00 0.00 H HETATM 84 H9 UNL 1 1.267 -7.584 -0.545 1.00 0.00 H HETATM 85 H10 UNL 1 0.869 -3.946 -0.076 1.00 0.00 H HETATM 86 H11 UNL 1 -1.004 -4.319 -2.420 1.00 0.00 H HETATM 87 H12 UNL 1 -3.645 -4.089 -1.045 1.00 0.00 H HETATM 88 H13 UNL 1 -4.303 -1.905 -1.360 1.00 0.00 H HETATM 89 H14 UNL 1 -2.797 -1.250 -0.648 1.00 0.00 H HETATM 90 H15 UNL 1 -4.430 -2.913 -3.460 1.00 0.00 H HETATM 91 H16 UNL 1 -3.659 -2.901 -5.820 1.00 0.00 H HETATM 92 H17 UNL 1 -1.509 -1.198 -7.284 1.00 0.00 H HETATM 93 H18 UNL 1 -0.014 -1.187 -4.655 1.00 0.00 H HETATM 94 H19 UNL 1 -0.772 -1.188 -2.259 1.00 0.00 H HETATM 95 H20 UNL 1 -2.794 -3.567 1.554 1.00 0.00 H HETATM 96 H21 UNL 1 -3.730 -2.474 3.279 1.00 0.00 H HETATM 97 H22 UNL 1 -5.261 0.001 2.516 1.00 0.00 H HETATM 98 H23 UNL 1 -4.533 1.916 4.601 1.00 0.00 H HETATM 99 H24 UNL 1 -2.665 3.226 3.845 1.00 0.00 H HETATM 100 H25 UNL 1 -1.740 1.778 3.405 1.00 0.00 H HETATM 101 H26 UNL 1 -2.644 2.887 1.481 1.00 0.00 H HETATM 102 H27 UNL 1 -3.427 1.238 1.682 1.00 0.00 H HETATM 103 H28 UNL 1 -5.461 2.364 2.659 1.00 0.00 H HETATM 104 H29 UNL 1 -4.663 3.986 2.317 1.00 0.00 H HETATM 105 H30 UNL 1 -7.498 3.031 -1.544 1.00 0.00 H HETATM 106 H31 UNL 1 -5.897 2.398 -1.928 1.00 0.00 H HETATM 107 H32 UNL 1 -7.523 3.002 1.920 1.00 0.00 H HETATM 108 H33 UNL 1 -7.961 1.524 1.001 1.00 0.00 H HETATM 109 H34 UNL 1 -2.030 0.729 5.770 1.00 0.00 H HETATM 110 H35 UNL 1 -2.908 2.423 8.873 1.00 0.00 H HETATM 111 H36 UNL 1 -1.498 0.807 9.164 1.00 0.00 H HETATM 112 H37 UNL 1 -2.098 0.233 7.697 1.00 0.00 H HETATM 113 H38 UNL 1 -1.669 4.376 7.669 1.00 0.00 H HETATM 114 H39 UNL 1 -0.520 3.165 7.041 1.00 0.00 H HETATM 115 H40 UNL 1 1.630 4.013 9.427 1.00 0.00 H HETATM 116 H41 UNL 1 -6.736 -2.072 2.710 1.00 0.00 H HETATM 117 H42 UNL 1 -5.834 -4.661 3.801 1.00 0.00 H HETATM 118 H43 UNL 1 -6.999 -4.297 2.476 1.00 0.00 H HETATM 119 H44 UNL 1 -5.208 -4.305 2.108 1.00 0.00 H HETATM 120 H45 UNL 1 -5.118 -2.808 5.194 1.00 0.00 H HETATM 121 H46 UNL 1 -6.933 -2.863 5.064 1.00 0.00 H HETATM 122 H47 UNL 1 -5.987 -1.283 4.894 1.00 0.00 H HETATM 123 H48 UNL 1 2.803 -2.551 -0.303 1.00 0.00 H HETATM 124 H49 UNL 1 3.745 -1.861 -3.040 1.00 0.00 H HETATM 125 H50 UNL 1 2.130 -0.015 -1.360 1.00 0.00 H HETATM 126 H51 UNL 1 1.489 -0.895 -2.845 1.00 0.00 H HETATM 127 H52 UNL 1 1.095 2.008 -2.817 1.00 0.00 H HETATM 128 H53 UNL 1 4.499 2.388 -5.322 1.00 0.00 H HETATM 129 H54 UNL 1 4.621 0.138 -4.174 1.00 0.00 H HETATM 130 H55 UNL 1 6.694 0.089 -3.084 1.00 0.00 H HETATM 131 H56 UNL 1 6.305 -1.721 -3.043 1.00 0.00 H HETATM 132 H57 UNL 1 8.788 -0.899 -2.549 1.00 0.00 H HETATM 133 H58 UNL 1 8.016 -1.891 -1.177 1.00 0.00 H HETATM 134 H59 UNL 1 8.712 0.190 -0.128 1.00 0.00 H HETATM 135 H60 UNL 1 7.846 1.105 -1.497 1.00 0.00 H HETATM 136 H61 UNL 1 6.592 -0.671 0.631 1.00 0.00 H HETATM 137 H62 UNL 1 4.615 1.692 -1.325 1.00 0.00 H HETATM 138 H63 UNL 1 4.987 3.511 1.075 1.00 0.00 H HETATM 139 H64 UNL 1 4.432 5.389 -0.413 1.00 0.00 H HETATM 140 H65 UNL 1 4.464 4.300 -1.812 1.00 0.00 H HETATM 141 H66 UNL 1 6.446 5.925 0.796 1.00 0.00 H HETATM 142 H67 UNL 1 8.909 6.148 0.689 1.00 0.00 H HETATM 143 H68 UNL 1 10.187 4.975 -1.039 1.00 0.00 H HETATM 144 H69 UNL 1 9.002 3.552 -2.702 1.00 0.00 H HETATM 145 H70 UNL 1 6.565 3.319 -2.612 1.00 0.00 H HETATM 146 H71 UNL 1 1.639 4.802 0.170 1.00 0.00 H CONECT 1 2 76 77 78 CONECT 2 3 79 80 CONECT 3 4 5 81 CONECT 4 82 83 84 CONECT 5 6 45 85 CONECT 6 7 86 CONECT 7 8 8 9 CONECT 9 10 18 87 CONECT 10 11 88 89 CONECT 11 12 12 17 CONECT 12 13 90 CONECT 13 14 14 91 CONECT 14 15 16 CONECT 15 92 CONECT 16 17 17 93 CONECT 17 94 CONECT 18 19 95 CONECT 19 20 20 21 CONECT 21 22 42 96 CONECT 22 23 97 CONECT 23 24 24 25 CONECT 25 26 33 98 CONECT 26 27 99 100 CONECT 27 28 101 102 CONECT 28 29 103 104 CONECT 29 30 30 CONECT 30 31 32 CONECT 31 105 106 CONECT 32 107 108 CONECT 33 34 109 CONECT 34 35 35 36 CONECT 36 37 38 110 CONECT 37 111 112 CONECT 38 39 113 114 CONECT 39 40 40 41 CONECT 41 115 CONECT 42 43 44 116 CONECT 43 117 118 119 CONECT 44 120 121 122 CONECT 45 46 46 47 CONECT 47 48 123 CONECT 48 49 55 124 CONECT 49 50 125 126 CONECT 50 51 51 54 CONECT 51 52 127 CONECT 52 53 53 CONECT 53 54 128 CONECT 54 129 CONECT 55 56 56 57 CONECT 57 58 61 CONECT 58 59 130 131 CONECT 59 60 132 133 CONECT 60 61 134 135 CONECT 61 62 136 CONECT 62 63 63 64 CONECT 64 65 137 CONECT 65 66 73 138 CONECT 66 67 139 140 CONECT 67 68 68 72 CONECT 68 69 141 CONECT 69 70 70 142 CONECT 70 71 143 CONECT 71 72 72 144 CONECT 72 145 CONECT 73 74 74 75 CONECT 75 146 END