COMPND HMDB0257488 HETATM 1 C1 UNL 1 -9.059 1.743 -3.970 1.00 0.00 C HETATM 2 N1 UNL 1 -10.229 0.865 -4.009 1.00 0.00 N HETATM 3 C2 UNL 1 -10.923 0.926 -2.721 1.00 0.00 C HETATM 4 C3 UNL 1 -10.125 0.263 -1.640 1.00 0.00 C HETATM 5 O1 UNL 1 -10.620 0.347 -0.489 1.00 0.00 O HETATM 6 N2 UNL 1 -8.943 -0.382 -1.930 1.00 0.00 N HETATM 7 C4 UNL 1 -8.023 -1.053 -1.048 1.00 0.00 C HETATM 8 C5 UNL 1 -8.119 -2.561 -1.159 1.00 0.00 C HETATM 9 C6 UNL 1 -9.455 -3.129 -0.795 1.00 0.00 C HETATM 10 C7 UNL 1 -9.840 -2.854 0.643 1.00 0.00 C HETATM 11 N3 UNL 1 -11.122 -3.437 0.889 1.00 0.00 N HETATM 12 C8 UNL 1 -12.206 -2.904 1.251 1.00 0.00 C HETATM 13 N4 UNL 1 -12.336 -1.489 1.497 1.00 0.00 N HETATM 14 N5 UNL 1 -13.328 -3.753 1.408 1.00 0.00 N HETATM 15 C9 UNL 1 -6.651 -0.693 -1.447 1.00 0.00 C HETATM 16 O2 UNL 1 -6.405 0.086 -2.420 1.00 0.00 O HETATM 17 N6 UNL 1 -5.555 -1.261 -0.693 1.00 0.00 N HETATM 18 C10 UNL 1 -4.195 -0.919 -1.099 1.00 0.00 C HETATM 19 C11 UNL 1 -3.229 -0.875 0.002 1.00 0.00 C HETATM 20 O3 UNL 1 -3.325 -1.759 0.896 1.00 0.00 O HETATM 21 N7 UNL 1 -2.194 0.088 0.137 1.00 0.00 N HETATM 22 C12 UNL 1 -1.257 0.041 1.257 1.00 0.00 C HETATM 23 C13 UNL 1 -1.733 0.977 2.358 1.00 0.00 C HETATM 24 C14 UNL 1 -1.848 2.376 1.936 1.00 0.00 C HETATM 25 C15 UNL 1 -0.793 3.242 2.092 1.00 0.00 C HETATM 26 C16 UNL 1 -0.848 4.567 1.695 1.00 0.00 C HETATM 27 C17 UNL 1 -2.023 5.032 1.114 1.00 0.00 C HETATM 28 O4 UNL 1 -2.138 6.360 0.694 1.00 0.00 O HETATM 29 C18 UNL 1 -3.066 4.147 0.968 1.00 0.00 C HETATM 30 C19 UNL 1 -3.008 2.848 1.359 1.00 0.00 C HETATM 31 C20 UNL 1 0.058 0.356 0.721 1.00 0.00 C HETATM 32 O5 UNL 1 0.067 1.303 -0.162 1.00 0.00 O HETATM 33 N8 UNL 1 1.296 -0.217 1.015 1.00 0.00 N HETATM 34 C21 UNL 1 2.503 0.274 0.320 1.00 0.00 C HETATM 35 C22 UNL 1 3.635 0.302 1.240 1.00 0.00 C HETATM 36 O6 UNL 1 3.436 -0.149 2.427 1.00 0.00 O HETATM 37 N9 UNL 1 4.920 0.780 0.944 1.00 0.00 N HETATM 38 C23 UNL 1 5.968 0.750 1.958 1.00 0.00 C HETATM 39 C24 UNL 1 6.222 2.135 2.406 1.00 0.00 C HETATM 40 C25 UNL 1 6.687 3.098 1.406 1.00 0.00 C HETATM 41 C26 UNL 1 7.090 3.028 0.116 1.00 0.00 C HETATM 42 N10 UNL 1 7.383 4.292 -0.299 1.00 0.00 N HETATM 43 C27 UNL 1 7.173 5.139 0.699 1.00 0.00 C HETATM 44 N11 UNL 1 6.753 4.431 1.732 1.00 0.00 N HETATM 45 C28 UNL 1 7.147 -0.017 1.481 1.00 0.00 C HETATM 46 O7 UNL 1 7.041 -0.414 0.269 1.00 0.00 O HETATM 47 N12 UNL 1 8.300 -0.329 2.181 1.00 0.00 N HETATM 48 C29 UNL 1 8.590 -0.023 3.622 1.00 0.00 C HETATM 49 C30 UNL 1 9.805 0.853 3.420 1.00 0.00 C HETATM 50 C31 UNL 1 10.543 0.108 2.291 1.00 0.00 C HETATM 51 C32 UNL 1 9.534 -0.945 1.814 1.00 0.00 C HETATM 52 C33 UNL 1 9.772 -1.445 0.488 1.00 0.00 C HETATM 53 O8 UNL 1 8.893 -1.807 -0.322 1.00 0.00 O HETATM 54 N13 UNL 1 11.127 -1.572 -0.036 1.00 0.00 N HETATM 55 C34 UNL 1 11.350 -2.066 -1.349 1.00 0.00 C HETATM 56 C35 UNL 1 12.197 -3.304 -1.269 1.00 0.00 C HETATM 57 C36 UNL 1 11.992 -1.026 -2.201 1.00 0.00 C HETATM 58 O9 UNL 1 12.233 0.094 -1.701 1.00 0.00 O HETATM 59 O10 UNL 1 12.286 -1.374 -3.514 1.00 0.00 O HETATM 60 C37 UNL 1 2.720 -0.640 -0.889 1.00 0.00 C HETATM 61 C38 UNL 1 2.931 -2.067 -0.527 1.00 0.00 C HETATM 62 C39 UNL 1 3.731 -0.072 -1.808 1.00 0.00 C HETATM 63 C40 UNL 1 -3.709 -1.960 -2.137 1.00 0.00 C HETATM 64 C41 UNL 1 -2.291 -1.604 -2.528 1.00 0.00 C HETATM 65 C42 UNL 1 -3.760 -3.352 -1.587 1.00 0.00 C HETATM 66 H1 UNL 1 -8.271 1.283 -4.582 1.00 0.00 H HETATM 67 H2 UNL 1 -9.310 2.746 -4.394 1.00 0.00 H HETATM 68 H3 UNL 1 -8.708 1.925 -2.943 1.00 0.00 H HETATM 69 H4 UNL 1 -10.876 1.261 -4.717 1.00 0.00 H HETATM 70 H5 UNL 1 -11.842 0.282 -2.856 1.00 0.00 H HETATM 71 H6 UNL 1 -11.158 1.961 -2.472 1.00 0.00 H HETATM 72 H7 UNL 1 -8.634 -0.425 -2.962 1.00 0.00 H HETATM 73 H8 UNL 1 -8.173 -0.820 0.005 1.00 0.00 H HETATM 74 H9 UNL 1 -7.295 -2.997 -0.587 1.00 0.00 H HETATM 75 H10 UNL 1 -7.947 -2.816 -2.236 1.00 0.00 H HETATM 76 H11 UNL 1 -9.374 -4.231 -0.872 1.00 0.00 H HETATM 77 H12 UNL 1 -10.244 -2.808 -1.497 1.00 0.00 H HETATM 78 H13 UNL 1 -9.849 -1.811 0.933 1.00 0.00 H HETATM 79 H14 UNL 1 -9.118 -3.401 1.331 1.00 0.00 H HETATM 80 H15 UNL 1 -13.173 -1.017 1.147 1.00 0.00 H HETATM 81 H16 UNL 1 -11.595 -1.001 2.007 1.00 0.00 H HETATM 82 H17 UNL 1 -13.499 -4.490 0.704 1.00 0.00 H HETATM 83 H18 UNL 1 -13.967 -3.649 2.208 1.00 0.00 H HETATM 84 H19 UNL 1 -5.724 -1.872 0.089 1.00 0.00 H HETATM 85 H20 UNL 1 -4.177 0.021 -1.674 1.00 0.00 H HETATM 86 H21 UNL 1 -2.119 0.828 -0.582 1.00 0.00 H HETATM 87 H22 UNL 1 -1.299 -0.964 1.683 1.00 0.00 H HETATM 88 H23 UNL 1 -2.696 0.651 2.747 1.00 0.00 H HETATM 89 H24 UNL 1 -0.976 0.881 3.179 1.00 0.00 H HETATM 90 H25 UNL 1 0.163 2.931 2.544 1.00 0.00 H HETATM 91 H26 UNL 1 -0.036 5.245 1.812 1.00 0.00 H HETATM 92 H27 UNL 1 -2.462 7.114 1.249 1.00 0.00 H HETATM 93 H28 UNL 1 -3.963 4.553 0.508 1.00 0.00 H HETATM 94 H29 UNL 1 -3.883 2.231 1.200 1.00 0.00 H HETATM 95 H30 UNL 1 1.379 -0.978 1.707 1.00 0.00 H HETATM 96 H31 UNL 1 2.247 1.253 -0.101 1.00 0.00 H HETATM 97 H32 UNL 1 5.136 1.156 0.015 1.00 0.00 H HETATM 98 H33 UNL 1 5.582 0.193 2.861 1.00 0.00 H HETATM 99 H34 UNL 1 6.866 2.231 3.289 1.00 0.00 H HETATM 100 H35 UNL 1 5.222 2.533 2.762 1.00 0.00 H HETATM 101 H36 UNL 1 7.180 2.146 -0.481 1.00 0.00 H HETATM 102 H37 UNL 1 7.304 6.220 0.710 1.00 0.00 H HETATM 103 H38 UNL 1 6.506 4.854 2.665 1.00 0.00 H HETATM 104 H39 UNL 1 8.946 -1.013 4.000 1.00 0.00 H HETATM 105 H40 UNL 1 7.764 0.379 4.153 1.00 0.00 H HETATM 106 H41 UNL 1 9.505 1.857 3.045 1.00 0.00 H HETATM 107 H42 UNL 1 10.428 0.910 4.338 1.00 0.00 H HETATM 108 H43 UNL 1 11.412 -0.379 2.779 1.00 0.00 H HETATM 109 H44 UNL 1 10.803 0.761 1.466 1.00 0.00 H HETATM 110 H45 UNL 1 9.656 -1.857 2.517 1.00 0.00 H HETATM 111 H46 UNL 1 11.897 -1.285 0.603 1.00 0.00 H HETATM 112 H47 UNL 1 10.362 -2.372 -1.787 1.00 0.00 H HETATM 113 H48 UNL 1 12.201 -3.782 -2.272 1.00 0.00 H HETATM 114 H49 UNL 1 11.754 -3.990 -0.506 1.00 0.00 H HETATM 115 H50 UNL 1 13.221 -2.962 -0.970 1.00 0.00 H HETATM 116 H51 UNL 1 12.453 -0.646 -4.175 1.00 0.00 H HETATM 117 H52 UNL 1 1.712 -0.590 -1.422 1.00 0.00 H HETATM 118 H53 UNL 1 3.966 -2.351 -0.854 1.00 0.00 H HETATM 119 H54 UNL 1 2.920 -2.251 0.567 1.00 0.00 H HETATM 120 H55 UNL 1 2.257 -2.761 -1.071 1.00 0.00 H HETATM 121 H56 UNL 1 4.767 -0.458 -1.685 1.00 0.00 H HETATM 122 H57 UNL 1 3.698 1.028 -1.851 1.00 0.00 H HETATM 123 H58 UNL 1 3.463 -0.396 -2.866 1.00 0.00 H HETATM 124 H59 UNL 1 -4.331 -1.870 -3.043 1.00 0.00 H HETATM 125 H60 UNL 1 -2.034 -2.005 -3.510 1.00 0.00 H HETATM 126 H61 UNL 1 -1.575 -1.961 -1.728 1.00 0.00 H HETATM 127 H62 UNL 1 -2.143 -0.496 -2.587 1.00 0.00 H HETATM 128 H63 UNL 1 -4.771 -3.571 -1.168 1.00 0.00 H HETATM 129 H64 UNL 1 -2.927 -3.558 -0.905 1.00 0.00 H HETATM 130 H65 UNL 1 -3.648 -4.040 -2.463 1.00 0.00 H CONECT 1 2 66 67 68 CONECT 2 3 69 CONECT 3 4 70 71 CONECT 4 5 5 6 CONECT 6 7 72 CONECT 7 8 15 73 CONECT 8 9 74 75 CONECT 9 10 76 77 CONECT 10 11 78 79 CONECT 11 12 12 CONECT 12 13 14 CONECT 13 80 81 CONECT 14 82 83 CONECT 15 16 16 17 CONECT 17 18 84 CONECT 18 19 63 85 CONECT 19 20 20 21 CONECT 21 22 86 CONECT 22 23 31 87 CONECT 23 24 88 89 CONECT 24 25 25 30 CONECT 25 26 90 CONECT 26 27 27 91 CONECT 27 28 29 CONECT 28 92 CONECT 29 30 30 93 CONECT 30 94 CONECT 31 32 32 33 CONECT 33 34 95 CONECT 34 35 60 96 CONECT 35 36 36 37 CONECT 37 38 97 CONECT 38 39 45 98 CONECT 39 40 99 100 CONECT 40 41 41 44 CONECT 41 42 101 CONECT 42 43 43 CONECT 43 44 102 CONECT 44 103 CONECT 45 46 46 47 CONECT 47 48 51 CONECT 48 49 104 105 CONECT 49 50 106 107 CONECT 50 51 108 109 CONECT 51 52 110 CONECT 52 53 53 54 CONECT 54 55 111 CONECT 55 56 57 112 CONECT 56 113 114 115 CONECT 57 58 58 59 CONECT 59 116 CONECT 60 61 62 117 CONECT 61 118 119 120 CONECT 62 121 122 123 CONECT 63 64 65 124 CONECT 64 125 126 127 CONECT 65 128 129 130 END