COMPND HMDB0246134 HETATM 1 C1 UNL 1 -1.981 3.115 -1.991 1.00 0.00 C HETATM 2 C2 UNL 1 -2.731 3.493 -0.757 1.00 0.00 C HETATM 3 C3 UNL 1 -2.454 4.908 -0.300 1.00 0.00 C HETATM 4 C4 UNL 1 -2.414 2.523 0.398 1.00 0.00 C HETATM 5 C5 UNL 1 -2.789 1.135 0.050 1.00 0.00 C HETATM 6 N1 UNL 1 -4.183 0.933 -0.216 1.00 0.00 N HETATM 7 C6 UNL 1 -4.750 0.084 -1.196 1.00 0.00 C HETATM 8 O1 UNL 1 -4.129 -0.658 -1.970 1.00 0.00 O HETATM 9 C7 UNL 1 -6.256 0.082 -1.308 1.00 0.00 C HETATM 10 C8 UNL 1 -6.490 0.904 -2.595 1.00 0.00 C HETATM 11 C9 UNL 1 -7.917 1.011 -2.863 1.00 0.00 C HETATM 12 N2 UNL 1 -8.304 1.679 -4.082 1.00 0.00 N HETATM 13 O2 UNL 1 -8.834 0.587 -2.154 1.00 0.00 O HETATM 14 N3 UNL 1 -6.813 -1.222 -1.446 1.00 0.00 N HETATM 15 C10 UNL 1 -7.799 -1.658 -0.520 1.00 0.00 C HETATM 16 O3 UNL 1 -8.119 -0.820 0.409 1.00 0.00 O HETATM 17 C11 UNL 1 -8.479 -2.967 -0.538 1.00 0.00 C HETATM 18 C12 UNL 1 -7.777 -3.989 0.337 1.00 0.00 C HETATM 19 C13 UNL 1 -8.099 -3.430 1.730 1.00 0.00 C HETATM 20 C14 UNL 1 -9.449 -2.804 1.594 1.00 0.00 C HETATM 21 N4 UNL 1 -9.732 -2.771 0.205 1.00 0.00 N HETATM 22 C15 UNL 1 -10.991 -2.553 -0.410 1.00 0.00 C HETATM 23 O4 UNL 1 -11.049 -2.609 -1.670 1.00 0.00 O HETATM 24 C16 UNL 1 -12.229 -2.268 0.316 1.00 0.00 C HETATM 25 N5 UNL 1 -12.082 -2.000 1.712 1.00 0.00 N HETATM 26 C17 UNL 1 -13.021 -1.133 -0.314 1.00 0.00 C HETATM 27 C18 UNL 1 -12.268 0.160 -0.369 1.00 0.00 C HETATM 28 C19 UNL 1 -13.453 -1.491 -1.729 1.00 0.00 C HETATM 29 C20 UNL 1 -2.123 0.044 0.771 1.00 0.00 C HETATM 30 O5 UNL 1 -2.368 -1.138 0.328 1.00 0.00 O HETATM 31 N6 UNL 1 -1.262 0.119 1.863 1.00 0.00 N HETATM 32 C21 UNL 1 -0.885 1.208 2.763 1.00 0.00 C HETATM 33 C22 UNL 1 -0.667 0.501 4.111 1.00 0.00 C HETATM 34 C23 UNL 1 -0.792 -1.006 3.790 1.00 0.00 C HETATM 35 C24 UNL 1 -0.376 -0.983 2.332 1.00 0.00 C HETATM 36 C25 UNL 1 1.029 -0.498 2.197 1.00 0.00 C HETATM 37 O6 UNL 1 1.866 -0.943 3.044 1.00 0.00 O HETATM 38 N7 UNL 1 1.457 0.401 1.210 1.00 0.00 N HETATM 39 C26 UNL 1 2.836 0.924 1.114 1.00 0.00 C HETATM 40 C27 UNL 1 2.771 2.374 0.834 1.00 0.00 C HETATM 41 C28 UNL 1 3.993 3.173 0.701 1.00 0.00 C HETATM 42 C29 UNL 1 4.881 3.217 1.885 1.00 0.00 C HETATM 43 N8 UNL 1 6.050 4.000 1.909 1.00 0.00 N HETATM 44 O7 UNL 1 4.580 2.537 2.889 1.00 0.00 O HETATM 45 C30 UNL 1 3.622 0.109 0.163 1.00 0.00 C HETATM 46 O8 UNL 1 2.978 -0.774 -0.506 1.00 0.00 O HETATM 47 N9 UNL 1 4.990 0.189 -0.079 1.00 0.00 N HETATM 48 C31 UNL 1 5.766 -0.636 -1.008 1.00 0.00 C HETATM 49 C32 UNL 1 6.195 0.179 -2.190 1.00 0.00 C HETATM 50 C33 UNL 1 7.057 1.377 -1.841 1.00 0.00 C HETATM 51 C34 UNL 1 7.375 2.042 -3.157 1.00 0.00 C HETATM 52 N10 UNL 1 8.141 3.213 -2.966 1.00 0.00 N HETATM 53 C35 UNL 1 8.907 3.580 -2.033 1.00 0.00 C HETATM 54 N11 UNL 1 9.233 2.888 -0.844 1.00 0.00 N HETATM 55 N12 UNL 1 9.525 4.878 -2.214 1.00 0.00 N HETATM 56 C36 UNL 1 6.833 -1.266 -0.258 1.00 0.00 C HETATM 57 O9 UNL 1 6.873 -1.048 1.013 1.00 0.00 O HETATM 58 N13 UNL 1 7.874 -2.106 -0.710 1.00 0.00 N HETATM 59 C37 UNL 1 8.879 -2.652 0.215 1.00 0.00 C HETATM 60 C38 UNL 1 10.152 -1.902 -0.105 1.00 0.00 C HETATM 61 C39 UNL 1 11.299 -2.276 0.727 1.00 0.00 C HETATM 62 C40 UNL 1 11.526 -1.618 1.914 1.00 0.00 C HETATM 63 C41 UNL 1 12.632 -2.021 2.633 1.00 0.00 C HETATM 64 C42 UNL 1 13.477 -3.008 2.229 1.00 0.00 C HETATM 65 C43 UNL 1 13.249 -3.666 1.041 1.00 0.00 C HETATM 66 C44 UNL 1 12.140 -3.279 0.297 1.00 0.00 C HETATM 67 C45 UNL 1 8.998 -4.109 0.092 1.00 0.00 C HETATM 68 N14 UNL 1 9.875 -4.915 0.868 1.00 0.00 N HETATM 69 O10 UNL 1 8.278 -4.709 -0.755 1.00 0.00 O HETATM 70 H1 UNL 1 -2.539 2.402 -2.653 1.00 0.00 H HETATM 71 H2 UNL 1 -0.999 2.622 -1.796 1.00 0.00 H HETATM 72 H3 UNL 1 -1.825 4.023 -2.625 1.00 0.00 H HETATM 73 H4 UNL 1 -3.818 3.405 -0.964 1.00 0.00 H HETATM 74 H5 UNL 1 -2.963 5.041 0.674 1.00 0.00 H HETATM 75 H6 UNL 1 -2.791 5.641 -1.073 1.00 0.00 H HETATM 76 H7 UNL 1 -1.352 4.992 -0.135 1.00 0.00 H HETATM 77 H8 UNL 1 -1.354 2.652 0.641 1.00 0.00 H HETATM 78 H9 UNL 1 -3.004 2.899 1.291 1.00 0.00 H HETATM 79 H10 UNL 1 -2.307 0.965 -1.036 1.00 0.00 H HETATM 80 H11 UNL 1 -4.871 1.477 0.395 1.00 0.00 H HETATM 81 H12 UNL 1 -6.693 0.638 -0.477 1.00 0.00 H HETATM 82 H13 UNL 1 -6.089 1.923 -2.336 1.00 0.00 H HETATM 83 H14 UNL 1 -5.900 0.472 -3.445 1.00 0.00 H HETATM 84 H15 UNL 1 -9.237 2.093 -4.174 1.00 0.00 H HETATM 85 H16 UNL 1 -7.631 1.743 -4.871 1.00 0.00 H HETATM 86 H17 UNL 1 -6.536 -1.881 -2.198 1.00 0.00 H HETATM 87 H18 UNL 1 -8.696 -3.367 -1.525 1.00 0.00 H HETATM 88 H19 UNL 1 -6.700 -4.045 0.166 1.00 0.00 H HETATM 89 H20 UNL 1 -8.254 -4.975 0.231 1.00 0.00 H HETATM 90 H21 UNL 1 -7.322 -2.684 2.048 1.00 0.00 H HETATM 91 H22 UNL 1 -8.092 -4.252 2.481 1.00 0.00 H HETATM 92 H23 UNL 1 -10.225 -3.355 2.187 1.00 0.00 H HETATM 93 H24 UNL 1 -9.398 -1.801 2.092 1.00 0.00 H HETATM 94 H25 UNL 1 -12.920 -3.168 0.247 1.00 0.00 H HETATM 95 H26 UNL 1 -12.924 -2.343 2.228 1.00 0.00 H HETATM 96 H27 UNL 1 -12.031 -0.972 1.920 1.00 0.00 H HETATM 97 H28 UNL 1 -13.935 -0.979 0.291 1.00 0.00 H HETATM 98 H29 UNL 1 -11.202 0.029 -0.715 1.00 0.00 H HETATM 99 H30 UNL 1 -12.226 0.680 0.615 1.00 0.00 H HETATM 100 H31 UNL 1 -12.751 0.820 -1.121 1.00 0.00 H HETATM 101 H32 UNL 1 -13.678 -2.574 -1.837 1.00 0.00 H HETATM 102 H33 UNL 1 -14.372 -0.918 -1.984 1.00 0.00 H HETATM 103 H34 UNL 1 -12.689 -1.161 -2.460 1.00 0.00 H HETATM 104 H35 UNL 1 -0.015 1.777 2.435 1.00 0.00 H HETATM 105 H36 UNL 1 -1.795 1.860 2.880 1.00 0.00 H HETATM 106 H37 UNL 1 0.328 0.746 4.476 1.00 0.00 H HETATM 107 H38 UNL 1 -1.449 0.813 4.800 1.00 0.00 H HETATM 108 H39 UNL 1 -0.060 -1.562 4.377 1.00 0.00 H HETATM 109 H40 UNL 1 -1.841 -1.295 3.908 1.00 0.00 H HETATM 110 H41 UNL 1 -0.515 -1.903 1.810 1.00 0.00 H HETATM 111 H42 UNL 1 0.735 0.712 0.492 1.00 0.00 H HETATM 112 H43 UNL 1 3.285 0.746 2.105 1.00 0.00 H HETATM 113 H44 UNL 1 2.096 2.532 -0.080 1.00 0.00 H HETATM 114 H45 UNL 1 2.109 2.827 1.649 1.00 0.00 H HETATM 115 H46 UNL 1 3.665 4.266 0.548 1.00 0.00 H HETATM 116 H47 UNL 1 4.556 2.900 -0.190 1.00 0.00 H HETATM 117 H48 UNL 1 6.363 4.448 2.785 1.00 0.00 H HETATM 118 H49 UNL 1 6.603 4.130 1.045 1.00 0.00 H HETATM 119 H50 UNL 1 5.533 0.919 0.486 1.00 0.00 H HETATM 120 H51 UNL 1 5.064 -1.401 -1.397 1.00 0.00 H HETATM 121 H52 UNL 1 6.747 -0.400 -2.949 1.00 0.00 H HETATM 122 H53 UNL 1 5.289 0.583 -2.679 1.00 0.00 H HETATM 123 H54 UNL 1 6.565 2.100 -1.204 1.00 0.00 H HETATM 124 H55 UNL 1 8.023 1.056 -1.400 1.00 0.00 H HETATM 125 H56 UNL 1 6.418 2.322 -3.672 1.00 0.00 H HETATM 126 H57 UNL 1 7.957 1.331 -3.823 1.00 0.00 H HETATM 127 H58 UNL 1 10.043 2.235 -0.754 1.00 0.00 H HETATM 128 H59 UNL 1 8.652 3.013 0.017 1.00 0.00 H HETATM 129 H60 UNL 1 10.412 4.993 -2.733 1.00 0.00 H HETATM 130 H61 UNL 1 9.051 5.685 -1.803 1.00 0.00 H HETATM 131 H62 UNL 1 7.922 -2.334 -1.721 1.00 0.00 H HETATM 132 H63 UNL 1 8.556 -2.397 1.267 1.00 0.00 H HETATM 133 H64 UNL 1 9.903 -0.824 -0.087 1.00 0.00 H HETATM 134 H65 UNL 1 10.406 -2.139 -1.163 1.00 0.00 H HETATM 135 H66 UNL 1 10.916 -0.828 2.319 1.00 0.00 H HETATM 136 H67 UNL 1 12.845 -1.523 3.582 1.00 0.00 H HETATM 137 H68 UNL 1 14.349 -3.311 2.821 1.00 0.00 H HETATM 138 H69 UNL 1 13.910 -4.467 0.680 1.00 0.00 H HETATM 139 H70 UNL 1 11.987 -3.811 -0.635 1.00 0.00 H HETATM 140 H71 UNL 1 10.036 -4.808 1.876 1.00 0.00 H HETATM 141 H72 UNL 1 10.399 -5.673 0.380 1.00 0.00 H CONECT 1 2 70 71 72 CONECT 2 3 4 73 CONECT 3 74 75 76 CONECT 4 5 77 78 CONECT 5 6 29 79 CONECT 6 7 80 CONECT 7 8 8 9 CONECT 9 10 14 81 CONECT 10 11 82 83 CONECT 11 12 13 13 CONECT 12 84 85 CONECT 14 15 86 CONECT 15 16 16 17 CONECT 17 18 21 87 CONECT 18 19 88 89 CONECT 19 20 90 91 CONECT 20 21 92 93 CONECT 21 22 CONECT 22 23 23 24 CONECT 24 25 26 94 CONECT 25 95 96 CONECT 26 27 28 97 CONECT 27 98 99 100 CONECT 28 101 102 103 CONECT 29 30 30 31 CONECT 31 32 35 CONECT 32 33 104 105 CONECT 33 34 106 107 CONECT 34 35 108 109 CONECT 35 36 110 CONECT 36 37 37 38 CONECT 38 39 111 CONECT 39 40 45 112 CONECT 40 41 113 114 CONECT 41 42 115 116 CONECT 42 43 44 44 CONECT 43 117 118 CONECT 45 46 46 47 CONECT 47 48 119 CONECT 48 49 56 120 CONECT 49 50 121 122 CONECT 50 51 123 124 CONECT 51 52 125 126 CONECT 52 53 53 CONECT 53 54 55 CONECT 54 127 128 CONECT 55 129 130 CONECT 56 57 57 58 CONECT 58 59 131 CONECT 59 60 67 132 CONECT 60 61 133 134 CONECT 61 62 62 66 CONECT 62 63 135 CONECT 63 64 64 136 CONECT 64 65 137 CONECT 65 66 66 138 CONECT 66 139 CONECT 67 68 69 69 CONECT 68 140 141 END