COMPND HMDB0301565 HETATM 1 C1 UNL 1 -19.192 -1.901 0.685 1.00 0.00 C HETATM 2 C2 UNL 1 -17.756 -1.405 0.515 1.00 0.00 C HETATM 3 C3 UNL 1 -17.018 -1.669 1.763 1.00 0.00 C HETATM 4 C4 UNL 1 -15.950 -2.418 1.893 1.00 0.00 C HETATM 5 C5 UNL 1 -15.319 -3.125 0.771 1.00 0.00 C HETATM 6 C6 UNL 1 -13.900 -2.591 0.614 1.00 0.00 C HETATM 7 C7 UNL 1 -13.465 -1.648 1.412 1.00 0.00 C HETATM 8 C8 UNL 1 -12.144 -1.048 1.376 1.00 0.00 C HETATM 9 C9 UNL 1 -11.199 -1.525 0.326 1.00 0.00 C HETATM 10 C10 UNL 1 -9.893 -0.751 0.507 1.00 0.00 C HETATM 11 C11 UNL 1 -9.969 0.550 0.405 1.00 0.00 C HETATM 12 C12 UNL 1 -8.742 1.393 0.568 1.00 0.00 C HETATM 13 C13 UNL 1 -8.974 2.444 1.634 1.00 0.00 C HETATM 14 C14 UNL 1 -8.080 3.563 1.137 1.00 0.00 C HETATM 15 C15 UNL 1 -8.798 3.620 -0.227 1.00 0.00 C HETATM 16 O1 UNL 1 -10.104 3.638 0.212 1.00 0.00 O HETATM 17 O2 UNL 1 -10.213 3.010 1.330 1.00 0.00 O HETATM 18 C16 UNL 1 -8.494 2.205 -0.683 1.00 0.00 C HETATM 19 C17 UNL 1 -7.119 2.078 -1.250 1.00 0.00 C HETATM 20 C18 UNL 1 -6.859 0.654 -1.578 1.00 0.00 C HETATM 21 C19 UNL 1 -5.876 -0.037 -1.063 1.00 0.00 C HETATM 22 C20 UNL 1 -4.924 0.527 -0.103 1.00 0.00 C HETATM 23 C21 UNL 1 -3.540 0.431 -0.788 1.00 0.00 C HETATM 24 C22 UNL 1 -2.524 1.001 0.098 1.00 0.00 C HETATM 25 O3 UNL 1 -1.914 0.319 0.907 1.00 0.00 O HETATM 26 S1 UNL 1 -2.087 2.749 0.075 1.00 0.00 S HETATM 27 C23 UNL 1 -2.872 3.625 -1.241 1.00 0.00 C HETATM 28 C24 UNL 1 -2.265 3.571 -2.573 1.00 0.00 C HETATM 29 N1 UNL 1 -1.922 2.360 -3.203 1.00 0.00 N HETATM 30 C25 UNL 1 -0.869 1.501 -2.789 1.00 0.00 C HETATM 31 O4 UNL 1 -0.168 1.823 -1.814 1.00 0.00 O HETATM 32 C26 UNL 1 -0.596 0.252 -3.493 1.00 0.00 C HETATM 33 C27 UNL 1 0.789 -0.217 -3.282 1.00 0.00 C HETATM 34 N2 UNL 1 1.189 -0.466 -1.915 1.00 0.00 N HETATM 35 C28 UNL 1 2.519 -0.910 -1.712 1.00 0.00 C HETATM 36 O5 UNL 1 3.248 -1.059 -2.751 1.00 0.00 O HETATM 37 C29 UNL 1 3.131 -1.211 -0.424 1.00 0.00 C HETATM 38 O6 UNL 1 4.444 -1.695 -0.619 1.00 0.00 O HETATM 39 C30 UNL 1 3.254 -0.034 0.519 1.00 0.00 C HETATM 40 C31 UNL 1 1.962 0.583 0.920 1.00 0.00 C HETATM 41 C32 UNL 1 4.040 1.067 -0.231 1.00 0.00 C HETATM 42 C33 UNL 1 4.106 -0.403 1.691 1.00 0.00 C HETATM 43 O7 UNL 1 5.380 -0.764 1.188 1.00 0.00 O HETATM 44 P1 UNL 1 6.444 -1.203 2.409 1.00 0.00 P HETATM 45 O8 UNL 1 5.636 -1.867 3.522 1.00 0.00 O HETATM 46 O9 UNL 1 7.172 0.204 3.044 1.00 0.00 O HETATM 47 O10 UNL 1 7.644 -2.270 1.890 1.00 0.00 O HETATM 48 P2 UNL 1 8.259 -1.758 0.405 1.00 0.00 P HETATM 49 O11 UNL 1 8.192 -2.943 -0.544 1.00 0.00 O HETATM 50 O12 UNL 1 7.345 -0.516 -0.270 1.00 0.00 O HETATM 51 O13 UNL 1 9.860 -1.256 0.629 1.00 0.00 O HETATM 52 C34 UNL 1 10.494 -1.068 -0.601 1.00 0.00 C HETATM 53 C35 UNL 1 11.922 -0.603 -0.472 1.00 0.00 C HETATM 54 O14 UNL 1 11.905 0.604 0.202 1.00 0.00 O HETATM 55 C36 UNL 1 12.881 0.572 1.168 1.00 0.00 C HETATM 56 N3 UNL 1 14.133 1.007 0.603 1.00 0.00 N HETATM 57 C37 UNL 1 14.258 1.596 -0.614 1.00 0.00 C HETATM 58 N4 UNL 1 15.545 1.873 -0.826 1.00 0.00 N HETATM 59 C38 UNL 1 16.277 1.478 0.227 1.00 0.00 C HETATM 60 C39 UNL 1 17.631 1.520 0.530 1.00 0.00 C HETATM 61 N5 UNL 1 18.543 2.088 -0.397 1.00 0.00 N HETATM 62 N6 UNL 1 17.999 1.006 1.724 1.00 0.00 N HETATM 63 C40 UNL 1 17.115 0.483 2.578 1.00 0.00 C HETATM 64 N7 UNL 1 15.819 0.453 2.265 1.00 0.00 N HETATM 65 C41 UNL 1 15.365 0.937 1.110 1.00 0.00 C HETATM 66 C42 UNL 1 12.889 -0.852 1.649 1.00 0.00 C HETATM 67 O15 UNL 1 11.832 -1.061 2.499 1.00 0.00 O HETATM 68 C43 UNL 1 12.699 -1.597 0.324 1.00 0.00 C HETATM 69 O16 UNL 1 13.978 -1.771 -0.266 1.00 0.00 O HETATM 70 P3 UNL 1 14.199 -3.413 -0.520 1.00 0.00 P HETATM 71 O17 UNL 1 12.988 -4.048 -1.144 1.00 0.00 O HETATM 72 O18 UNL 1 14.574 -4.231 0.932 1.00 0.00 O HETATM 73 O19 UNL 1 15.499 -3.693 -1.596 1.00 0.00 O HETATM 74 O20 UNL 1 -11.672 -1.095 -0.931 1.00 0.00 O HETATM 75 O21 UNL 1 -11.425 -2.058 -1.789 1.00 0.00 O HETATM 76 H1 UNL 1 -19.847 -1.143 0.236 1.00 0.00 H HETATM 77 H2 UNL 1 -19.413 -1.907 1.780 1.00 0.00 H HETATM 78 H3 UNL 1 -19.276 -2.912 0.260 1.00 0.00 H HETATM 79 H4 UNL 1 -17.774 -0.282 0.349 1.00 0.00 H HETATM 80 H5 UNL 1 -17.264 -1.864 -0.341 1.00 0.00 H HETATM 81 H6 UNL 1 -17.422 -1.173 2.685 1.00 0.00 H HETATM 82 H7 UNL 1 -15.499 -2.535 2.916 1.00 0.00 H HETATM 83 H8 UNL 1 -15.799 -3.021 -0.204 1.00 0.00 H HETATM 84 H9 UNL 1 -15.190 -4.226 1.005 1.00 0.00 H HETATM 85 H10 UNL 1 -13.279 -3.020 -0.162 1.00 0.00 H HETATM 86 H11 UNL 1 -14.154 -1.253 2.190 1.00 0.00 H HETATM 87 H12 UNL 1 -11.642 -1.217 2.368 1.00 0.00 H HETATM 88 H13 UNL 1 -12.210 0.069 1.258 1.00 0.00 H HETATM 89 H14 UNL 1 -10.993 -2.593 0.298 1.00 0.00 H HETATM 90 H15 UNL 1 -9.012 -1.325 0.702 1.00 0.00 H HETATM 91 H16 UNL 1 -10.872 1.081 0.200 1.00 0.00 H HETATM 92 H17 UNL 1 -7.890 0.753 0.812 1.00 0.00 H HETATM 93 H18 UNL 1 -8.829 2.134 2.643 1.00 0.00 H HETATM 94 H19 UNL 1 -7.032 3.300 1.061 1.00 0.00 H HETATM 95 H20 UNL 1 -8.272 4.503 1.699 1.00 0.00 H HETATM 96 H21 UNL 1 -8.460 4.410 -0.853 1.00 0.00 H HETATM 97 H22 UNL 1 -9.249 1.902 -1.437 1.00 0.00 H HETATM 98 H23 UNL 1 -6.361 2.585 -0.669 1.00 0.00 H HETATM 99 H24 UNL 1 -7.149 2.641 -2.235 1.00 0.00 H HETATM 100 H25 UNL 1 -7.554 0.187 -2.300 1.00 0.00 H HETATM 101 H26 UNL 1 -5.799 -1.091 -1.396 1.00 0.00 H HETATM 102 H27 UNL 1 -4.914 -0.162 0.800 1.00 0.00 H HETATM 103 H28 UNL 1 -5.126 1.515 0.296 1.00 0.00 H HETATM 104 H29 UNL 1 -3.379 -0.640 -1.022 1.00 0.00 H HETATM 105 H30 UNL 1 -3.631 1.045 -1.697 1.00 0.00 H HETATM 106 H31 UNL 1 -3.965 3.336 -1.363 1.00 0.00 H HETATM 107 H32 UNL 1 -2.885 4.731 -0.939 1.00 0.00 H HETATM 108 H33 UNL 1 -1.362 4.289 -2.587 1.00 0.00 H HETATM 109 H34 UNL 1 -2.974 4.154 -3.264 1.00 0.00 H HETATM 110 H35 UNL 1 -2.481 2.047 -4.051 1.00 0.00 H HETATM 111 H36 UNL 1 -0.750 0.337 -4.600 1.00 0.00 H HETATM 112 H37 UNL 1 -1.295 -0.567 -3.176 1.00 0.00 H HETATM 113 H38 UNL 1 0.891 -1.187 -3.868 1.00 0.00 H HETATM 114 H39 UNL 1 1.547 0.442 -3.787 1.00 0.00 H HETATM 115 H40 UNL 1 0.510 -0.320 -1.141 1.00 0.00 H HETATM 116 H41 UNL 1 2.506 -1.983 0.081 1.00 0.00 H HETATM 117 H42 UNL 1 4.532 -2.100 -1.514 1.00 0.00 H HETATM 118 H43 UNL 1 1.641 1.375 0.197 1.00 0.00 H HETATM 119 H44 UNL 1 1.155 -0.134 1.153 1.00 0.00 H HETATM 120 H45 UNL 1 2.156 1.146 1.882 1.00 0.00 H HETATM 121 H46 UNL 1 4.892 0.581 -0.740 1.00 0.00 H HETATM 122 H47 UNL 1 3.316 1.487 -0.988 1.00 0.00 H HETATM 123 H48 UNL 1 4.364 1.818 0.495 1.00 0.00 H HETATM 124 H49 UNL 1 4.305 0.450 2.372 1.00 0.00 H HETATM 125 H50 UNL 1 3.664 -1.283 2.199 1.00 0.00 H HETATM 126 H51 UNL 1 8.138 0.192 2.767 1.00 0.00 H HETATM 127 H52 UNL 1 7.897 0.109 -0.804 1.00 0.00 H HETATM 128 H53 UNL 1 9.871 -0.312 -1.165 1.00 0.00 H HETATM 129 H54 UNL 1 10.421 -2.001 -1.224 1.00 0.00 H HETATM 130 H55 UNL 1 12.319 -0.470 -1.507 1.00 0.00 H HETATM 131 H56 UNL 1 12.584 1.231 2.034 1.00 0.00 H HETATM 132 H57 UNL 1 13.484 1.834 -1.338 1.00 0.00 H HETATM 133 H58 UNL 1 19.093 1.551 -1.100 1.00 0.00 H HETATM 134 H59 UNL 1 18.674 3.122 -0.377 1.00 0.00 H HETATM 135 H60 UNL 1 17.409 0.066 3.547 1.00 0.00 H HETATM 136 H61 UNL 1 13.836 -1.145 2.136 1.00 0.00 H HETATM 137 H62 UNL 1 11.522 -0.247 2.958 1.00 0.00 H HETATM 138 H63 UNL 1 12.192 -2.554 0.458 1.00 0.00 H HETATM 139 H64 UNL 1 15.279 -4.893 0.794 1.00 0.00 H HETATM 140 H65 UNL 1 15.166 -3.695 -2.532 1.00 0.00 H HETATM 141 H66 UNL 1 -11.677 -1.774 -2.697 1.00 0.00 H CONECT 1 2 76 77 78 CONECT 2 3 79 80 CONECT 3 4 4 81 CONECT 4 5 82 CONECT 5 6 83 84 CONECT 6 7 7 85 CONECT 7 8 86 CONECT 8 9 87 88 CONECT 9 10 74 89 CONECT 10 11 11 90 CONECT 11 12 91 CONECT 12 13 18 92 CONECT 13 14 17 93 CONECT 14 15 94 95 CONECT 15 16 18 96 CONECT 16 17 CONECT 18 19 97 CONECT 19 20 98 99 CONECT 20 21 21 100 CONECT 21 22 101 CONECT 22 23 102 103 CONECT 23 24 104 105 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 106 107 CONECT 28 29 108 109 CONECT 29 30 110 CONECT 30 31 31 32 CONECT 32 33 111 112 CONECT 33 34 113 114 CONECT 34 35 115 CONECT 35 36 36 37 CONECT 37 38 39 116 CONECT 38 117 CONECT 39 40 41 42 CONECT 40 118 119 120 CONECT 41 121 122 123 CONECT 42 43 124 125 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 46 126 CONECT 47 48 CONECT 48 49 49 50 51 CONECT 50 127 CONECT 51 52 CONECT 52 53 128 129 CONECT 53 54 68 130 CONECT 54 55 CONECT 55 56 66 131 CONECT 56 57 65 CONECT 57 58 58 132 CONECT 58 59 CONECT 59 60 60 65 CONECT 60 61 62 CONECT 61 133 134 CONECT 62 63 63 CONECT 63 64 135 CONECT 64 65 65 CONECT 66 67 68 136 CONECT 67 137 CONECT 68 69 138 CONECT 69 70 CONECT 70 71 71 72 73 CONECT 72 139 CONECT 73 140 CONECT 74 75 CONECT 75 141 END