COMPND HMDB0014710 HETATM 1 C1 UNL 1 -5.461 -2.811 2.912 1.00 0.00 C HETATM 2 C2 UNL 1 -4.548 -2.890 1.706 1.00 0.00 C HETATM 3 C3 UNL 1 -5.292 -2.384 0.455 1.00 0.00 C HETATM 4 O1 UNL 1 -6.394 -3.272 0.361 1.00 0.00 O HETATM 5 C4 UNL 1 -4.392 -2.589 -0.691 1.00 0.00 C HETATM 6 C5 UNL 1 -4.262 -1.298 -1.584 1.00 0.00 C HETATM 7 C6 UNL 1 -5.702 -0.814 -1.592 1.00 0.00 C HETATM 8 N1 UNL 1 -5.938 -0.184 -0.340 1.00 0.00 N HETATM 9 C7 UNL 1 -5.737 1.215 -0.281 1.00 0.00 C HETATM 10 C8 UNL 1 -4.879 1.749 -1.365 1.00 0.00 C HETATM 11 C9 UNL 1 -3.562 2.309 -1.018 1.00 0.00 C HETATM 12 C10 UNL 1 -2.324 1.695 -1.173 1.00 0.00 C HETATM 13 N2 UNL 1 -1.407 2.662 -0.866 1.00 0.00 N HETATM 14 C11 UNL 1 -1.968 3.826 -0.522 1.00 0.00 C HETATM 15 C12 UNL 1 -1.416 5.037 -0.141 1.00 0.00 C HETATM 16 C13 UNL 1 -2.238 6.083 0.162 1.00 0.00 C HETATM 17 C14 UNL 1 -3.594 5.923 0.087 1.00 0.00 C HETATM 18 C15 UNL 1 -4.133 4.704 -0.296 1.00 0.00 C HETATM 19 C16 UNL 1 -3.314 3.620 -0.612 1.00 0.00 C HETATM 20 C17 UNL 1 -2.170 0.275 -1.622 1.00 0.00 C HETATM 21 C18 UNL 1 -2.176 0.309 -3.063 1.00 0.00 C HETATM 22 O2 UNL 1 -2.938 -0.217 -3.874 1.00 0.00 O HETATM 23 O3 UNL 1 -1.139 1.069 -3.663 1.00 0.00 O HETATM 24 C19 UNL 1 -1.035 1.181 -5.063 1.00 0.00 C HETATM 25 C20 UNL 1 -0.918 -0.314 -1.071 1.00 0.00 C HETATM 26 C21 UNL 1 -0.171 0.213 -0.075 1.00 0.00 C HETATM 27 C22 UNL 1 0.927 -0.486 0.480 1.00 0.00 C HETATM 28 C23 UNL 1 1.274 -1.711 0.040 1.00 0.00 C HETATM 29 C24 UNL 1 0.526 -2.288 -0.985 1.00 0.00 C HETATM 30 C25 UNL 1 -0.531 -1.593 -1.508 1.00 0.00 C HETATM 31 O4 UNL 1 -1.276 -2.138 -2.511 1.00 0.00 O HETATM 32 C26 UNL 1 -1.096 -3.383 -3.112 1.00 0.00 C HETATM 33 N3 UNL 1 2.414 -2.217 0.783 1.00 0.00 N HETATM 34 C27 UNL 1 3.015 -3.505 0.457 1.00 0.00 C HETATM 35 C28 UNL 1 2.742 -1.293 1.809 1.00 0.00 C HETATM 36 C29 UNL 1 4.191 -0.876 1.834 1.00 0.00 C HETATM 37 O5 UNL 1 4.314 0.189 2.792 1.00 0.00 O HETATM 38 C30 UNL 1 5.138 -1.876 2.311 1.00 0.00 C HETATM 39 O6 UNL 1 5.500 -2.835 1.617 1.00 0.00 O HETATM 40 O7 UNL 1 5.687 -1.801 3.583 1.00 0.00 O HETATM 41 C31 UNL 1 6.621 -2.781 4.063 1.00 0.00 C HETATM 42 C32 UNL 1 4.494 -0.327 0.452 1.00 0.00 C HETATM 43 O8 UNL 1 5.855 -0.324 0.167 1.00 0.00 O HETATM 44 C33 UNL 1 6.380 -1.118 -0.843 1.00 0.00 C HETATM 45 C34 UNL 1 7.844 -1.079 -1.111 1.00 0.00 C HETATM 46 O9 UNL 1 5.672 -1.878 -1.553 1.00 0.00 O HETATM 47 C35 UNL 1 3.824 1.023 0.338 1.00 0.00 C HETATM 48 C36 UNL 1 3.509 1.317 -1.142 1.00 0.00 C HETATM 49 C37 UNL 1 4.697 1.346 -2.023 1.00 0.00 C HETATM 50 C38 UNL 1 4.790 2.058 0.760 1.00 0.00 C HETATM 51 C39 UNL 1 4.498 3.099 1.502 1.00 0.00 C HETATM 52 C40 UNL 1 3.087 3.301 1.991 1.00 0.00 C HETATM 53 N4 UNL 1 2.601 1.994 2.259 1.00 0.00 N HETATM 54 C41 UNL 1 1.370 1.842 2.930 1.00 0.00 C HETATM 55 C42 UNL 1 1.082 0.355 2.765 1.00 0.00 C HETATM 56 C43 UNL 1 1.881 -0.094 1.543 1.00 0.00 C HETATM 57 C44 UNL 1 2.567 1.145 1.088 1.00 0.00 C HETATM 58 C45 UNL 1 -3.275 -0.475 -0.916 1.00 0.00 C HETATM 59 C46 UNL 1 -5.745 -0.997 0.771 1.00 0.00 C HETATM 60 H1 UNL 1 -5.251 -1.919 3.536 1.00 0.00 H HETATM 61 H2 UNL 1 -6.525 -2.785 2.558 1.00 0.00 H HETATM 62 H3 UNL 1 -5.366 -3.738 3.524 1.00 0.00 H HETATM 63 H4 UNL 1 -4.249 -3.943 1.577 1.00 0.00 H HETATM 64 H5 UNL 1 -3.666 -2.263 1.910 1.00 0.00 H HETATM 65 H6 UNL 1 -7.248 -2.788 0.441 1.00 0.00 H HETATM 66 H7 UNL 1 -3.353 -2.836 -0.392 1.00 0.00 H HETATM 67 H8 UNL 1 -4.757 -3.434 -1.308 1.00 0.00 H HETATM 68 H9 UNL 1 -3.986 -1.756 -2.558 1.00 0.00 H HETATM 69 H10 UNL 1 -6.338 -1.763 -1.566 1.00 0.00 H HETATM 70 H11 UNL 1 -6.049 -0.317 -2.474 1.00 0.00 H HETATM 71 H12 UNL 1 -6.784 1.666 -0.289 1.00 0.00 H HETATM 72 H13 UNL 1 -5.344 1.507 0.700 1.00 0.00 H HETATM 73 H14 UNL 1 -4.760 1.039 -2.244 1.00 0.00 H HETATM 74 H15 UNL 1 -5.522 2.556 -1.869 1.00 0.00 H HETATM 75 H16 UNL 1 -0.347 2.565 -0.942 1.00 0.00 H HETATM 76 H17 UNL 1 -0.353 5.158 -0.083 1.00 0.00 H HETATM 77 H18 UNL 1 -1.818 7.038 0.463 1.00 0.00 H HETATM 78 H19 UNL 1 -4.223 6.769 0.333 1.00 0.00 H HETATM 79 H20 UNL 1 -5.201 4.587 -0.353 1.00 0.00 H HETATM 80 H21 UNL 1 -2.012 1.333 -5.564 1.00 0.00 H HETATM 81 H22 UNL 1 -0.640 0.206 -5.474 1.00 0.00 H HETATM 82 H23 UNL 1 -0.306 1.972 -5.286 1.00 0.00 H HETATM 83 H24 UNL 1 -0.362 1.135 0.435 1.00 0.00 H HETATM 84 H25 UNL 1 0.797 -3.283 -1.351 1.00 0.00 H HETATM 85 H26 UNL 1 -0.707 -4.160 -2.440 1.00 0.00 H HETATM 86 H27 UNL 1 -0.506 -3.306 -4.066 1.00 0.00 H HETATM 87 H28 UNL 1 -2.117 -3.746 -3.431 1.00 0.00 H HETATM 88 H29 UNL 1 3.799 -3.455 -0.301 1.00 0.00 H HETATM 89 H30 UNL 1 2.207 -4.142 -0.061 1.00 0.00 H HETATM 90 H31 UNL 1 3.227 -4.107 1.358 1.00 0.00 H HETATM 91 H32 UNL 1 2.471 -1.760 2.810 1.00 0.00 H HETATM 92 H33 UNL 1 4.213 -0.274 3.660 1.00 0.00 H HETATM 93 H34 UNL 1 6.499 -2.794 5.170 1.00 0.00 H HETATM 94 H35 UNL 1 6.472 -3.750 3.591 1.00 0.00 H HETATM 95 H36 UNL 1 7.629 -2.339 3.877 1.00 0.00 H HETATM 96 H37 UNL 1 3.978 -1.012 -0.248 1.00 0.00 H HETATM 97 H38 UNL 1 8.359 -0.611 -0.248 1.00 0.00 H HETATM 98 H39 UNL 1 7.997 -0.545 -2.051 1.00 0.00 H HETATM 99 H40 UNL 1 8.222 -2.120 -1.253 1.00 0.00 H HETATM 100 H41 UNL 1 2.962 2.284 -1.192 1.00 0.00 H HETATM 101 H42 UNL 1 2.794 0.557 -1.531 1.00 0.00 H HETATM 102 H43 UNL 1 4.775 0.443 -2.686 1.00 0.00 H HETATM 103 H44 UNL 1 5.636 1.590 -1.533 1.00 0.00 H HETATM 104 H45 UNL 1 4.539 2.184 -2.772 1.00 0.00 H HETATM 105 H46 UNL 1 5.835 1.916 0.417 1.00 0.00 H HETATM 106 H47 UNL 1 5.250 3.813 1.770 1.00 0.00 H HETATM 107 H48 UNL 1 3.119 3.866 2.945 1.00 0.00 H HETATM 108 H49 UNL 1 2.473 3.806 1.219 1.00 0.00 H HETATM 109 H50 UNL 1 0.552 2.475 2.591 1.00 0.00 H HETATM 110 H51 UNL 1 1.533 1.997 4.032 1.00 0.00 H HETATM 111 H52 UNL 1 1.474 -0.229 3.623 1.00 0.00 H HETATM 112 H53 UNL 1 0.016 0.157 2.657 1.00 0.00 H HETATM 113 H54 UNL 1 1.802 1.680 0.423 1.00 0.00 H HETATM 114 H55 UNL 1 -3.724 0.111 -0.102 1.00 0.00 H HETATM 115 H56 UNL 1 -2.664 -1.231 -0.247 1.00 0.00 H HETATM 116 H57 UNL 1 -6.769 -1.132 1.260 1.00 0.00 H HETATM 117 H58 UNL 1 -5.154 -0.562 1.631 1.00 0.00 H CONECT 1 2 60 61 62 CONECT 2 3 63 64 CONECT 3 4 5 59 CONECT 4 65 CONECT 5 6 66 67 CONECT 6 7 58 68 CONECT 7 8 69 70 CONECT 8 9 59 CONECT 9 10 71 72 CONECT 10 11 73 74 CONECT 11 12 12 19 CONECT 12 13 20 CONECT 13 14 75 CONECT 14 15 15 19 CONECT 15 16 76 CONECT 16 17 17 77 CONECT 17 18 78 CONECT 18 19 19 79 CONECT 20 21 25 58 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 80 81 82 CONECT 25 26 26 30 CONECT 26 27 83 CONECT 27 28 28 56 CONECT 28 29 33 CONECT 29 30 30 84 CONECT 30 31 CONECT 31 32 CONECT 32 85 86 87 CONECT 33 34 35 CONECT 34 88 89 90 CONECT 35 36 56 91 CONECT 36 37 38 42 CONECT 37 92 CONECT 38 39 39 40 CONECT 40 41 CONECT 41 93 94 95 CONECT 42 43 47 96 CONECT 43 44 CONECT 44 45 46 46 CONECT 45 97 98 99 CONECT 47 48 50 57 CONECT 48 49 100 101 CONECT 49 102 103 104 CONECT 50 51 51 105 CONECT 51 52 106 CONECT 52 53 107 108 CONECT 53 54 57 CONECT 54 55 109 110 CONECT 55 56 111 112 CONECT 56 57 CONECT 57 113 CONECT 58 114 115 CONECT 59 116 117 END