COMPND HMDB0060376 HETATM 1 C1 UNL 1 16.114 -1.562 -1.137 1.00 0.00 C HETATM 2 C2 UNL 1 15.034 -2.638 -1.021 1.00 0.00 C HETATM 3 C3 UNL 1 14.073 -2.391 -2.102 1.00 0.00 C HETATM 4 C4 UNL 1 12.816 -2.143 -1.900 1.00 0.00 C HETATM 5 C5 UNL 1 12.135 -2.064 -0.607 1.00 0.00 C HETATM 6 C6 UNL 1 11.542 -0.668 -0.486 1.00 0.00 C HETATM 7 C7 UNL 1 12.698 0.291 -0.565 1.00 0.00 C HETATM 8 O1 UNL 1 13.176 0.830 -1.549 1.00 0.00 O HETATM 9 C8 UNL 1 13.208 0.505 0.815 1.00 0.00 C HETATM 10 C9 UNL 1 12.254 -0.266 1.721 1.00 0.00 C HETATM 11 C10 UNL 1 11.021 -0.373 0.881 1.00 0.00 C HETATM 12 C11 UNL 1 10.120 -1.425 1.460 1.00 0.00 C HETATM 13 C12 UNL 1 8.882 -1.700 0.682 1.00 0.00 C HETATM 14 C13 UNL 1 7.952 -0.552 0.495 1.00 0.00 C HETATM 15 C14 UNL 1 7.449 -0.010 1.780 1.00 0.00 C HETATM 16 O2 UNL 1 7.759 -0.386 2.874 1.00 0.00 O HETATM 17 C15 UNL 1 6.449 1.127 1.672 1.00 0.00 C HETATM 18 C16 UNL 1 6.113 1.557 3.042 1.00 0.00 C HETATM 19 O3 UNL 1 6.971 2.260 3.615 1.00 0.00 O HETATM 20 S1 UNL 1 4.656 1.195 3.950 1.00 0.00 S HETATM 21 C17 UNL 1 3.300 0.489 3.056 1.00 0.00 C HETATM 22 C18 UNL 1 2.558 1.454 2.186 1.00 0.00 C HETATM 23 N1 UNL 1 3.308 2.088 1.182 1.00 0.00 N HETATM 24 C19 UNL 1 3.293 1.961 -0.081 1.00 0.00 C HETATM 25 O4 UNL 1 4.186 2.759 -0.817 1.00 0.00 O HETATM 26 C20 UNL 1 2.407 1.035 -0.789 1.00 0.00 C HETATM 27 C21 UNL 1 1.520 1.755 -1.801 1.00 0.00 C HETATM 28 N2 UNL 1 0.671 0.838 -2.498 1.00 0.00 N HETATM 29 C22 UNL 1 -0.475 0.508 -2.081 1.00 0.00 C HETATM 30 O5 UNL 1 -1.273 -0.400 -2.807 1.00 0.00 O HETATM 31 C23 UNL 1 -1.067 1.028 -0.832 1.00 0.00 C HETATM 32 O6 UNL 1 -1.344 -0.087 -0.008 1.00 0.00 O HETATM 33 C24 UNL 1 -2.382 1.700 -1.166 1.00 0.00 C HETATM 34 C25 UNL 1 -2.204 2.841 -2.132 1.00 0.00 C HETATM 35 C26 UNL 1 -3.307 0.669 -1.759 1.00 0.00 C HETATM 36 C27 UNL 1 -2.956 2.241 0.152 1.00 0.00 C HETATM 37 O7 UNL 1 -4.177 2.865 -0.134 1.00 0.00 O HETATM 38 P1 UNL 1 -4.909 3.495 1.230 1.00 0.00 P HETATM 39 O8 UNL 1 -4.466 4.943 1.375 1.00 0.00 O HETATM 40 O9 UNL 1 -4.403 2.712 2.643 1.00 0.00 O HETATM 41 O10 UNL 1 -6.569 3.483 1.026 1.00 0.00 O HETATM 42 P2 UNL 1 -7.144 2.135 0.192 1.00 0.00 P HETATM 43 O11 UNL 1 -6.471 0.904 0.796 1.00 0.00 O HETATM 44 O12 UNL 1 -6.741 2.225 -1.456 1.00 0.00 O HETATM 45 O13 UNL 1 -8.814 2.018 0.396 1.00 0.00 O HETATM 46 C28 UNL 1 -9.394 1.182 -0.584 1.00 0.00 C HETATM 47 C29 UNL 1 -10.897 1.130 -0.324 1.00 0.00 C HETATM 48 O14 UNL 1 -11.488 0.320 -1.258 1.00 0.00 O HETATM 49 C30 UNL 1 -12.305 -0.601 -0.604 1.00 0.00 C HETATM 50 N3 UNL 1 -12.610 -1.730 -1.407 1.00 0.00 N HETATM 51 C31 UNL 1 -12.869 -1.757 -2.729 1.00 0.00 C HETATM 52 N4 UNL 1 -13.108 -3.010 -3.116 1.00 0.00 N HETATM 53 C32 UNL 1 -13.013 -3.826 -2.064 1.00 0.00 C HETATM 54 C33 UNL 1 -13.171 -5.189 -1.951 1.00 0.00 C HETATM 55 N5 UNL 1 -13.491 -6.007 -3.072 1.00 0.00 N HETATM 56 N6 UNL 1 -13.012 -5.748 -0.742 1.00 0.00 N HETATM 57 C34 UNL 1 -12.703 -4.972 0.335 1.00 0.00 C HETATM 58 N7 UNL 1 -12.555 -3.647 0.190 1.00 0.00 N HETATM 59 C35 UNL 1 -12.695 -3.000 -0.980 1.00 0.00 C HETATM 60 C36 UNL 1 -11.485 -0.918 0.629 1.00 0.00 C HETATM 61 O15 UNL 1 -12.261 -1.456 1.659 1.00 0.00 O HETATM 62 C37 UNL 1 -11.104 0.523 1.027 1.00 0.00 C HETATM 63 O16 UNL 1 -12.225 1.015 1.683 1.00 0.00 O HETATM 64 P3 UNL 1 -11.926 1.450 3.274 1.00 0.00 P HETATM 65 O17 UNL 1 -12.932 2.460 3.785 1.00 0.00 O HETATM 66 O18 UNL 1 -10.345 1.965 3.515 1.00 0.00 O HETATM 67 O19 UNL 1 -12.150 0.046 4.222 1.00 0.00 O HETATM 68 H1 UNL 1 17.001 -1.931 -0.585 1.00 0.00 H HETATM 69 H2 UNL 1 15.739 -0.614 -0.735 1.00 0.00 H HETATM 70 H3 UNL 1 16.409 -1.455 -2.215 1.00 0.00 H HETATM 71 H4 UNL 1 15.515 -3.639 -1.137 1.00 0.00 H HETATM 72 H5 UNL 1 14.571 -2.635 -0.038 1.00 0.00 H HETATM 73 H6 UNL 1 14.496 -2.429 -3.141 1.00 0.00 H HETATM 74 H7 UNL 1 12.194 -1.973 -2.798 1.00 0.00 H HETATM 75 H8 UNL 1 11.324 -2.837 -0.613 1.00 0.00 H HETATM 76 H9 UNL 1 12.721 -2.254 0.289 1.00 0.00 H HETATM 77 H10 UNL 1 10.816 -0.445 -1.287 1.00 0.00 H HETATM 78 H11 UNL 1 13.174 1.599 1.040 1.00 0.00 H HETATM 79 H12 UNL 1 14.237 0.126 0.966 1.00 0.00 H HETATM 80 H13 UNL 1 12.674 -1.231 2.042 1.00 0.00 H HETATM 81 H14 UNL 1 12.033 0.409 2.575 1.00 0.00 H HETATM 82 H15 UNL 1 10.545 0.627 0.848 1.00 0.00 H HETATM 83 H16 UNL 1 10.714 -2.374 1.472 1.00 0.00 H HETATM 84 H17 UNL 1 9.880 -1.152 2.486 1.00 0.00 H HETATM 85 H18 UNL 1 8.312 -2.482 1.262 1.00 0.00 H HETATM 86 H19 UNL 1 9.062 -2.167 -0.311 1.00 0.00 H HETATM 87 H20 UNL 1 7.060 -0.899 -0.069 1.00 0.00 H HETATM 88 H21 UNL 1 8.387 0.274 -0.111 1.00 0.00 H HETATM 89 H22 UNL 1 5.626 0.745 1.073 1.00 0.00 H HETATM 90 H23 UNL 1 6.944 1.960 1.089 1.00 0.00 H HETATM 91 H24 UNL 1 3.601 -0.422 2.480 1.00 0.00 H HETATM 92 H25 UNL 1 2.536 0.083 3.791 1.00 0.00 H HETATM 93 H26 UNL 1 2.146 2.258 2.883 1.00 0.00 H HETATM 94 H27 UNL 1 1.628 0.955 1.815 1.00 0.00 H HETATM 95 H28 UNL 1 4.337 3.740 -0.558 1.00 0.00 H HETATM 96 H29 UNL 1 1.744 0.477 -0.131 1.00 0.00 H HETATM 97 H30 UNL 1 3.003 0.265 -1.355 1.00 0.00 H HETATM 98 H31 UNL 1 2.213 2.187 -2.588 1.00 0.00 H HETATM 99 H32 UNL 1 1.003 2.630 -1.363 1.00 0.00 H HETATM 100 H33 UNL 1 -1.075 -0.630 -3.776 1.00 0.00 H HETATM 101 H34 UNL 1 -0.391 1.673 -0.257 1.00 0.00 H HETATM 102 H35 UNL 1 -0.461 -0.381 0.358 1.00 0.00 H HETATM 103 H36 UNL 1 -2.801 3.743 -1.844 1.00 0.00 H HETATM 104 H37 UNL 1 -2.576 2.582 -3.165 1.00 0.00 H HETATM 105 H38 UNL 1 -1.157 3.184 -2.220 1.00 0.00 H HETATM 106 H39 UNL 1 -4.343 0.898 -1.417 1.00 0.00 H HETATM 107 H40 UNL 1 -3.341 0.670 -2.860 1.00 0.00 H HETATM 108 H41 UNL 1 -3.098 -0.367 -1.375 1.00 0.00 H HETATM 109 H42 UNL 1 -3.033 1.456 0.904 1.00 0.00 H HETATM 110 H43 UNL 1 -2.274 3.031 0.525 1.00 0.00 H HETATM 111 H44 UNL 1 -4.784 3.245 3.398 1.00 0.00 H HETATM 112 H45 UNL 1 -6.315 3.109 -1.607 1.00 0.00 H HETATM 113 H46 UNL 1 -9.239 1.708 -1.554 1.00 0.00 H HETATM 114 H47 UNL 1 -8.929 0.200 -0.612 1.00 0.00 H HETATM 115 H48 UNL 1 -11.257 2.176 -0.406 1.00 0.00 H HETATM 116 H49 UNL 1 -13.211 -0.019 -0.292 1.00 0.00 H HETATM 117 H50 UNL 1 -12.869 -0.871 -3.332 1.00 0.00 H HETATM 118 H51 UNL 1 -13.035 -6.940 -3.140 1.00 0.00 H HETATM 119 H52 UNL 1 -14.147 -5.744 -3.835 1.00 0.00 H HETATM 120 H53 UNL 1 -12.586 -5.468 1.274 1.00 0.00 H HETATM 121 H54 UNL 1 -10.612 -1.520 0.393 1.00 0.00 H HETATM 122 H55 UNL 1 -11.661 -1.947 2.276 1.00 0.00 H HETATM 123 H56 UNL 1 -10.196 0.509 1.663 1.00 0.00 H HETATM 124 H57 UNL 1 -10.335 2.960 3.347 1.00 0.00 H HETATM 125 H58 UNL 1 -13.138 -0.134 4.184 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 71 72 CONECT 3 4 4 73 CONECT 4 5 74 CONECT 5 6 75 76 CONECT 6 7 11 77 CONECT 7 8 8 9 CONECT 9 10 78 79 CONECT 10 11 80 81 CONECT 11 12 82 CONECT 12 13 83 84 CONECT 13 14 85 86 CONECT 14 15 87 88 CONECT 15 16 16 17 CONECT 17 18 89 90 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 91 92 CONECT 22 23 93 94 CONECT 23 24 24 CONECT 24 25 26 CONECT 25 95 CONECT 26 27 96 97 CONECT 27 28 98 99 CONECT 28 29 29 CONECT 29 30 31 CONECT 30 100 CONECT 31 32 33 101 CONECT 32 102 CONECT 33 34 35 36 CONECT 34 103 104 105 CONECT 35 106 107 108 CONECT 36 37 109 110 CONECT 37 38 CONECT 38 39 39 40 41 CONECT 40 111 CONECT 41 42 CONECT 42 43 43 44 45 CONECT 44 112 CONECT 45 46 CONECT 46 47 113 114 CONECT 47 48 62 115 CONECT 48 49 CONECT 49 50 60 116 CONECT 50 51 59 CONECT 51 52 52 117 CONECT 52 53 CONECT 53 54 54 59 CONECT 54 55 56 CONECT 55 118 119 CONECT 56 57 57 CONECT 57 58 120 CONECT 58 59 59 CONECT 60 61 62 121 CONECT 61 122 CONECT 62 63 123 CONECT 63 64 CONECT 64 65 65 66 67 CONECT 66 124 CONECT 67 125 END