COMPND HMDB0030520 HETATM 1 C1 UNL 1 -0.402 -3.388 -3.923 1.00 0.00 C HETATM 2 C2 UNL 1 -0.276 -2.117 -3.148 1.00 0.00 C HETATM 3 C3 UNL 1 -1.057 -2.165 -1.822 1.00 0.00 C HETATM 4 N1 UNL 1 -2.461 -2.317 -2.210 1.00 0.00 N HETATM 5 C4 UNL 1 -3.425 -1.311 -2.307 1.00 0.00 C HETATM 6 O1 UNL 1 -3.795 -1.254 -3.670 1.00 0.00 O HETATM 7 C5 UNL 1 -4.136 -0.359 -1.587 1.00 0.00 C HETATM 8 N2 UNL 1 -5.471 -0.591 -1.164 1.00 0.00 N HETATM 9 C6 UNL 1 -6.759 -0.784 -0.817 1.00 0.00 C HETATM 10 O2 UNL 1 -7.774 -0.530 -1.306 1.00 0.00 O HETATM 11 C7 UNL 1 -6.925 -1.505 0.565 1.00 0.00 C HETATM 12 N3 UNL 1 -5.836 -1.951 1.156 1.00 0.00 N HETATM 13 C8 UNL 1 -5.928 -2.628 2.322 1.00 0.00 C HETATM 14 C9 UNL 1 -7.173 -2.849 2.885 1.00 0.00 C HETATM 15 C10 UNL 1 -8.272 -2.413 2.293 1.00 0.00 C HETATM 16 C11 UNL 1 -8.187 -1.679 1.049 1.00 0.00 C HETATM 17 O3 UNL 1 -9.297 -1.247 0.500 1.00 0.00 O HETATM 18 C12 UNL 1 -4.131 1.063 -2.316 1.00 0.00 C HETATM 19 C13 UNL 1 -5.326 1.774 -1.709 1.00 0.00 C HETATM 20 O4 UNL 1 -2.897 1.614 -2.088 1.00 0.00 O HETATM 21 C14 UNL 1 -2.241 2.409 -1.288 1.00 0.00 C HETATM 22 O5 UNL 1 -2.479 3.524 -0.696 1.00 0.00 O HETATM 23 C15 UNL 1 -0.817 2.056 -0.868 1.00 0.00 C HETATM 24 C16 UNL 1 0.023 3.208 -1.385 1.00 0.00 C HETATM 25 C17 UNL 1 0.926 2.924 -2.360 1.00 0.00 C HETATM 26 C18 UNL 1 1.740 3.871 -2.868 1.00 0.00 C HETATM 27 C19 UNL 1 1.689 5.160 -2.408 1.00 0.00 C HETATM 28 C20 UNL 1 0.772 5.429 -1.428 1.00 0.00 C HETATM 29 C21 UNL 1 -0.128 4.491 -0.843 1.00 0.00 C HETATM 30 N4 UNL 1 -0.766 1.994 0.568 1.00 0.00 N HETATM 31 C22 UNL 1 -0.147 1.263 1.522 1.00 0.00 C HETATM 32 O6 UNL 1 -0.960 0.360 2.096 1.00 0.00 O HETATM 33 C23 UNL 1 1.199 1.161 2.139 1.00 0.00 C HETATM 34 C24 UNL 1 0.900 1.817 3.635 1.00 0.00 C HETATM 35 C25 UNL 1 0.513 3.198 3.237 1.00 0.00 C HETATM 36 O7 UNL 1 -0.679 3.516 3.646 1.00 0.00 O HETATM 37 C26 UNL 1 1.305 4.067 2.491 1.00 0.00 C HETATM 38 C27 UNL 1 2.338 3.354 1.670 1.00 0.00 C HETATM 39 N5 UNL 1 2.286 1.896 1.636 1.00 0.00 N HETATM 40 C28 UNL 1 3.510 1.331 1.078 1.00 0.00 C HETATM 41 O8 UNL 1 4.540 2.136 1.036 1.00 0.00 O HETATM 42 C29 UNL 1 3.745 0.003 0.560 1.00 0.00 C HETATM 43 C30 UNL 1 4.603 -0.946 1.348 1.00 0.00 C HETATM 44 C31 UNL 1 6.012 -0.579 1.436 1.00 0.00 C HETATM 45 C32 UNL 1 6.911 -1.000 0.468 1.00 0.00 C HETATM 46 C33 UNL 1 8.225 -0.658 0.483 1.00 0.00 C HETATM 47 C34 UNL 1 8.717 0.164 1.532 1.00 0.00 C HETATM 48 C35 UNL 1 7.867 0.598 2.502 1.00 0.00 C HETATM 49 C36 UNL 1 6.520 0.209 2.427 1.00 0.00 C HETATM 50 N6 UNL 1 2.934 -0.613 -0.454 1.00 0.00 N HETATM 51 C37 UNL 1 3.032 0.113 -1.747 1.00 0.00 C HETATM 52 C38 UNL 1 2.150 -1.784 -0.384 1.00 0.00 C HETATM 53 O9 UNL 1 2.542 -2.663 -1.268 1.00 0.00 O HETATM 54 C39 UNL 1 1.047 -2.227 0.427 1.00 0.00 C HETATM 55 C40 UNL 1 1.437 -2.626 1.823 1.00 0.00 C HETATM 56 C41 UNL 1 1.914 -4.060 1.527 1.00 0.00 C HETATM 57 C42 UNL 1 0.609 -4.484 0.860 1.00 0.00 C HETATM 58 N7 UNL 1 0.310 -3.321 -0.032 1.00 0.00 N HETATM 59 C43 UNL 1 -0.653 -3.430 -1.097 1.00 0.00 C HETATM 60 O10 UNL 1 -1.177 -4.501 -1.436 1.00 0.00 O HETATM 61 H1 UNL 1 0.414 -4.101 -3.606 1.00 0.00 H HETATM 62 H2 UNL 1 -0.244 -3.207 -4.991 1.00 0.00 H HETATM 63 H3 UNL 1 -1.373 -3.897 -3.792 1.00 0.00 H HETATM 64 H4 UNL 1 0.742 -1.883 -2.953 1.00 0.00 H HETATM 65 H5 UNL 1 -0.732 -1.288 -3.787 1.00 0.00 H HETATM 66 H6 UNL 1 -0.847 -1.340 -1.161 1.00 0.00 H HETATM 67 H7 UNL 1 -2.735 -3.329 -2.436 1.00 0.00 H HETATM 68 H8 UNL 1 -3.617 -0.092 -0.564 1.00 0.00 H HETATM 69 H9 UNL 1 -5.862 -0.522 -2.493 1.00 0.00 H HETATM 70 H10 UNL 1 -5.019 -2.961 2.798 1.00 0.00 H HETATM 71 H11 UNL 1 -7.220 -3.414 3.857 1.00 0.00 H HETATM 72 H12 UNL 1 -9.302 -2.556 2.672 1.00 0.00 H HETATM 73 H13 UNL 1 -9.661 -0.759 -0.242 1.00 0.00 H HETATM 74 H14 UNL 1 -4.393 0.887 -3.361 1.00 0.00 H HETATM 75 H15 UNL 1 -5.188 2.861 -1.601 1.00 0.00 H HETATM 76 H16 UNL 1 -5.395 1.411 -0.638 1.00 0.00 H HETATM 77 H17 UNL 1 -6.224 1.443 -2.237 1.00 0.00 H HETATM 78 H18 UNL 1 -0.467 1.160 -1.414 1.00 0.00 H HETATM 79 H19 UNL 1 1.068 1.910 -2.760 1.00 0.00 H HETATM 80 H20 UNL 1 2.475 3.652 -3.665 1.00 0.00 H HETATM 81 H21 UNL 1 2.320 5.971 -2.801 1.00 0.00 H HETATM 82 H22 UNL 1 0.680 6.431 -0.997 1.00 0.00 H HETATM 83 H23 UNL 1 -0.775 4.740 -0.123 1.00 0.00 H HETATM 84 H24 UNL 1 -1.445 2.788 0.959 1.00 0.00 H HETATM 85 H25 UNL 1 1.421 0.151 2.542 1.00 0.00 H HETATM 86 H26 UNL 1 1.813 1.792 4.127 1.00 0.00 H HETATM 87 H27 UNL 1 0.035 1.231 3.931 1.00 0.00 H HETATM 88 H28 UNL 1 1.862 4.768 3.165 1.00 0.00 H HETATM 89 H29 UNL 1 0.741 4.784 1.810 1.00 0.00 H HETATM 90 H30 UNL 1 2.374 3.776 0.664 1.00 0.00 H HETATM 91 H31 UNL 1 3.355 3.609 2.118 1.00 0.00 H HETATM 92 H32 UNL 1 4.691 0.273 -0.232 1.00 0.00 H HETATM 93 H33 UNL 1 4.485 -1.913 0.870 1.00 0.00 H HETATM 94 H34 UNL 1 4.230 -0.917 2.410 1.00 0.00 H HETATM 95 H35 UNL 1 6.473 -1.622 -0.321 1.00 0.00 H HETATM 96 H36 UNL 1 8.880 -0.991 -0.300 1.00 0.00 H HETATM 97 H37 UNL 1 9.794 0.406 1.480 1.00 0.00 H HETATM 98 H38 UNL 1 8.227 1.219 3.280 1.00 0.00 H HETATM 99 H39 UNL 1 5.923 0.600 3.235 1.00 0.00 H HETATM 100 H40 UNL 1 2.318 -0.186 -2.501 1.00 0.00 H HETATM 101 H41 UNL 1 4.035 -0.104 -2.198 1.00 0.00 H HETATM 102 H42 UNL 1 3.038 1.204 -1.578 1.00 0.00 H HETATM 103 H43 UNL 1 0.286 -1.387 0.602 1.00 0.00 H HETATM 104 H44 UNL 1 0.504 -2.738 2.404 1.00 0.00 H HETATM 105 H45 UNL 1 2.134 -2.032 2.365 1.00 0.00 H HETATM 106 H46 UNL 1 2.784 -4.015 0.864 1.00 0.00 H HETATM 107 H47 UNL 1 2.111 -4.658 2.403 1.00 0.00 H HETATM 108 H48 UNL 1 -0.195 -4.528 1.646 1.00 0.00 H HETATM 109 H49 UNL 1 0.738 -5.346 0.260 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 64 65 CONECT 3 4 59 66 CONECT 4 5 67 CONECT 5 6 6 7 CONECT 7 8 18 68 CONECT 8 9 69 CONECT 9 10 10 11 CONECT 11 12 12 16 CONECT 12 13 CONECT 13 14 14 70 CONECT 14 15 71 CONECT 15 16 16 72 CONECT 16 17 CONECT 17 73 CONECT 18 19 20 74 CONECT 19 75 76 77 CONECT 20 21 CONECT 21 22 22 23 CONECT 23 24 30 78 CONECT 24 25 25 29 CONECT 25 26 79 CONECT 26 27 27 80 CONECT 27 28 81 CONECT 28 29 29 82 CONECT 29 83 CONECT 30 31 84 CONECT 31 32 32 33 CONECT 33 34 39 85 CONECT 34 35 86 87 CONECT 35 36 36 37 CONECT 37 38 88 89 CONECT 38 39 90 91 CONECT 39 40 CONECT 40 41 41 42 CONECT 42 43 50 92 CONECT 43 44 93 94 CONECT 44 45 45 49 CONECT 45 46 95 CONECT 46 47 47 96 CONECT 47 48 97 CONECT 48 49 49 98 CONECT 49 99 CONECT 50 51 52 CONECT 51 100 101 102 CONECT 52 53 53 54 CONECT 54 55 58 103 CONECT 55 56 104 105 CONECT 56 57 106 107 CONECT 57 58 108 109 CONECT 58 59 CONECT 59 60 60 END