COMPND HMDB0285096 HETATM 1 C1 UNL 1 14.223 5.373 -0.300 1.00 0.00 C HETATM 2 C2 UNL 1 12.962 4.629 -0.605 1.00 0.00 C HETATM 3 C3 UNL 1 13.136 3.125 -0.626 1.00 0.00 C HETATM 4 C4 UNL 1 13.614 2.595 0.686 1.00 0.00 C HETATM 5 C5 UNL 1 13.769 1.099 0.602 1.00 0.00 C HETATM 6 C6 UNL 1 12.468 0.417 0.265 1.00 0.00 C HETATM 7 O1 UNL 1 12.091 -0.083 -0.850 1.00 0.00 O HETATM 8 C7 UNL 1 10.851 -0.616 -0.781 1.00 0.00 C HETATM 9 C8 UNL 1 10.211 -1.247 -1.961 1.00 0.00 C HETATM 10 C9 UNL 1 9.338 -0.350 -2.708 1.00 0.00 C HETATM 11 C10 UNL 1 8.041 0.101 -2.156 1.00 0.00 C HETATM 12 C11 UNL 1 7.020 -1.037 -2.028 1.00 0.00 C HETATM 13 C12 UNL 1 5.665 -0.588 -1.653 1.00 0.00 C HETATM 14 C13 UNL 1 5.385 0.022 -0.349 1.00 0.00 C HETATM 15 C14 UNL 1 5.506 -0.850 0.854 1.00 0.00 C HETATM 16 C15 UNL 1 4.526 -2.024 0.780 1.00 0.00 C HETATM 17 C16 UNL 1 3.114 -1.521 0.699 1.00 0.00 C HETATM 18 O2 UNL 1 2.520 -1.127 1.731 1.00 0.00 O HETATM 19 O3 UNL 1 2.446 -1.482 -0.506 1.00 0.00 O HETATM 20 C17 UNL 1 1.140 -1.026 -0.625 1.00 0.00 C HETATM 21 C18 UNL 1 0.130 -1.838 0.182 1.00 0.00 C HETATM 22 C19 UNL 1 0.051 -3.253 -0.301 1.00 0.00 C HETATM 23 O4 UNL 1 -0.966 -3.931 0.366 1.00 0.00 O HETATM 24 P1 UNL 1 -1.065 -5.544 -0.171 1.00 0.00 P HETATM 25 O5 UNL 1 -0.320 -5.731 -1.477 1.00 0.00 O HETATM 26 O6 UNL 1 -0.319 -6.509 0.998 1.00 0.00 O HETATM 27 O7 UNL 1 -2.670 -6.018 -0.387 1.00 0.00 O HETATM 28 C20 UNL 1 -3.534 -5.226 0.368 1.00 0.00 C HETATM 29 C21 UNL 1 -4.968 -5.668 0.162 1.00 0.00 C HETATM 30 N1 UNL 1 -5.382 -5.570 -1.220 1.00 0.00 N HETATM 31 O8 UNL 1 -1.134 -1.219 -0.082 1.00 0.00 O HETATM 32 C22 UNL 1 -1.912 -0.666 0.924 1.00 0.00 C HETATM 33 O9 UNL 1 -1.529 -0.691 2.103 1.00 0.00 O HETATM 34 C23 UNL 1 -3.199 -0.058 0.522 1.00 0.00 C HETATM 35 C24 UNL 1 -3.089 1.460 0.366 1.00 0.00 C HETATM 36 C25 UNL 1 -4.433 2.034 -0.044 1.00 0.00 C HETATM 37 C26 UNL 1 -5.470 1.747 0.963 1.00 0.00 C HETATM 38 C27 UNL 1 -6.107 2.735 1.563 1.00 0.00 C HETATM 39 C28 UNL 1 -7.145 2.512 2.570 1.00 0.00 C HETATM 40 C29 UNL 1 -8.472 3.065 2.205 1.00 0.00 C HETATM 41 C30 UNL 1 -8.511 4.556 1.976 1.00 0.00 C HETATM 42 O10 UNL 1 -7.741 4.969 0.888 1.00 0.00 O HETATM 43 C31 UNL 1 -9.971 4.707 1.511 1.00 0.00 C HETATM 44 C32 UNL 1 -10.115 3.508 0.559 1.00 0.00 C HETATM 45 O11 UNL 1 -9.887 4.050 -0.724 1.00 0.00 O HETATM 46 C33 UNL 1 -9.019 2.563 0.881 1.00 0.00 C HETATM 47 C34 UNL 1 -9.365 1.159 1.050 1.00 0.00 C HETATM 48 C35 UNL 1 -10.536 0.584 0.901 1.00 0.00 C HETATM 49 C36 UNL 1 -10.757 -0.881 1.108 1.00 0.00 C HETATM 50 O12 UNL 1 -12.100 -1.100 1.284 1.00 0.00 O HETATM 51 C37 UNL 1 -10.124 -1.624 -0.014 1.00 0.00 C HETATM 52 C38 UNL 1 -10.610 -1.321 -1.380 1.00 0.00 C HETATM 53 C39 UNL 1 -12.074 -1.586 -1.621 1.00 0.00 C HETATM 54 C40 UNL 1 -12.457 -1.251 -3.060 1.00 0.00 C HETATM 55 C41 UNL 1 -12.205 0.181 -3.402 1.00 0.00 C HETATM 56 C42 UNL 1 10.423 -0.433 0.485 1.00 0.00 C HETATM 57 C43 UNL 1 9.156 -0.849 1.143 1.00 0.00 C HETATM 58 C44 UNL 1 11.453 0.233 1.172 1.00 0.00 C HETATM 59 C45 UNL 1 11.404 0.637 2.605 1.00 0.00 C HETATM 60 H1 UNL 1 14.801 4.995 0.545 1.00 0.00 H HETATM 61 H2 UNL 1 13.916 6.422 -0.023 1.00 0.00 H HETATM 62 H3 UNL 1 14.850 5.523 -1.229 1.00 0.00 H HETATM 63 H4 UNL 1 12.220 4.912 0.183 1.00 0.00 H HETATM 64 H5 UNL 1 12.553 5.014 -1.555 1.00 0.00 H HETATM 65 H6 UNL 1 12.112 2.702 -0.796 1.00 0.00 H HETATM 66 H7 UNL 1 13.765 2.791 -1.468 1.00 0.00 H HETATM 67 H8 UNL 1 14.636 2.997 0.896 1.00 0.00 H HETATM 68 H9 UNL 1 12.944 2.907 1.497 1.00 0.00 H HETATM 69 H10 UNL 1 14.498 0.874 -0.203 1.00 0.00 H HETATM 70 H11 UNL 1 14.183 0.691 1.569 1.00 0.00 H HETATM 71 H12 UNL 1 11.008 -1.695 -2.639 1.00 0.00 H HETATM 72 H13 UNL 1 9.591 -2.115 -1.583 1.00 0.00 H HETATM 73 H14 UNL 1 9.909 0.602 -3.021 1.00 0.00 H HETATM 74 H15 UNL 1 9.165 -0.815 -3.760 1.00 0.00 H HETATM 75 H16 UNL 1 7.593 0.924 -2.787 1.00 0.00 H HETATM 76 H17 UNL 1 8.235 0.592 -1.182 1.00 0.00 H HETATM 77 H18 UNL 1 6.965 -1.490 -3.065 1.00 0.00 H HETATM 78 H19 UNL 1 7.468 -1.806 -1.402 1.00 0.00 H HETATM 79 H20 UNL 1 5.370 0.191 -2.437 1.00 0.00 H HETATM 80 H21 UNL 1 4.917 -1.408 -1.876 1.00 0.00 H HETATM 81 H22 UNL 1 6.039 0.911 -0.174 1.00 0.00 H HETATM 82 H23 UNL 1 4.304 0.366 -0.370 1.00 0.00 H HETATM 83 H24 UNL 1 5.170 -0.251 1.736 1.00 0.00 H HETATM 84 H25 UNL 1 6.463 -1.270 1.087 1.00 0.00 H HETATM 85 H26 UNL 1 4.636 -2.577 1.734 1.00 0.00 H HETATM 86 H27 UNL 1 4.759 -2.712 -0.045 1.00 0.00 H HETATM 87 H28 UNL 1 1.008 0.034 -0.260 1.00 0.00 H HETATM 88 H29 UNL 1 0.865 -1.028 -1.702 1.00 0.00 H HETATM 89 H30 UNL 1 0.371 -1.816 1.244 1.00 0.00 H HETATM 90 H31 UNL 1 -0.248 -3.258 -1.388 1.00 0.00 H HETATM 91 H32 UNL 1 1.014 -3.793 -0.221 1.00 0.00 H HETATM 92 H33 UNL 1 0.600 -6.790 0.710 1.00 0.00 H HETATM 93 H34 UNL 1 -3.412 -4.142 0.173 1.00 0.00 H HETATM 94 H35 UNL 1 -3.303 -5.419 1.443 1.00 0.00 H HETATM 95 H36 UNL 1 -5.594 -5.018 0.835 1.00 0.00 H HETATM 96 H37 UNL 1 -5.110 -6.712 0.505 1.00 0.00 H HETATM 97 H38 UNL 1 -6.112 -4.832 -1.285 1.00 0.00 H HETATM 98 H39 UNL 1 -4.528 -5.367 -1.785 1.00 0.00 H HETATM 99 H40 UNL 1 -3.925 -0.267 1.352 1.00 0.00 H HETATM 100 H41 UNL 1 -3.600 -0.540 -0.373 1.00 0.00 H HETATM 101 H42 UNL 1 -2.309 1.719 -0.375 1.00 0.00 H HETATM 102 H43 UNL 1 -2.794 1.880 1.347 1.00 0.00 H HETATM 103 H44 UNL 1 -4.271 3.119 -0.198 1.00 0.00 H HETATM 104 H45 UNL 1 -4.668 1.617 -1.049 1.00 0.00 H HETATM 105 H46 UNL 1 -5.715 0.733 1.216 1.00 0.00 H HETATM 106 H47 UNL 1 -5.833 3.745 1.289 1.00 0.00 H HETATM 107 H48 UNL 1 -6.846 3.002 3.541 1.00 0.00 H HETATM 108 H49 UNL 1 -7.286 1.433 2.812 1.00 0.00 H HETATM 109 H50 UNL 1 -9.225 2.851 2.993 1.00 0.00 H HETATM 110 H51 UNL 1 -8.320 5.144 2.887 1.00 0.00 H HETATM 111 H52 UNL 1 -8.215 5.734 0.430 1.00 0.00 H HETATM 112 H53 UNL 1 -10.622 4.550 2.395 1.00 0.00 H HETATM 113 H54 UNL 1 -10.122 5.654 0.996 1.00 0.00 H HETATM 114 H55 UNL 1 -11.136 3.166 0.685 1.00 0.00 H HETATM 115 H56 UNL 1 -9.775 3.317 -1.389 1.00 0.00 H HETATM 116 H57 UNL 1 -8.153 2.629 0.170 1.00 0.00 H HETATM 117 H58 UNL 1 -8.542 0.482 1.341 1.00 0.00 H HETATM 118 H59 UNL 1 -11.363 1.190 0.618 1.00 0.00 H HETATM 119 H60 UNL 1 -10.248 -1.225 2.046 1.00 0.00 H HETATM 120 H61 UNL 1 -12.330 -1.862 1.866 1.00 0.00 H HETATM 121 H62 UNL 1 -10.206 -2.741 0.118 1.00 0.00 H HETATM 122 H63 UNL 1 -9.030 -1.382 0.015 1.00 0.00 H HETATM 123 H64 UNL 1 -10.362 -0.299 -1.734 1.00 0.00 H HETATM 124 H65 UNL 1 -10.044 -2.002 -2.081 1.00 0.00 H HETATM 125 H66 UNL 1 -12.326 -2.653 -1.460 1.00 0.00 H HETATM 126 H67 UNL 1 -12.712 -0.984 -0.926 1.00 0.00 H HETATM 127 H68 UNL 1 -12.007 -1.971 -3.753 1.00 0.00 H HETATM 128 H69 UNL 1 -13.571 -1.412 -3.103 1.00 0.00 H HETATM 129 H70 UNL 1 -13.056 0.637 -3.985 1.00 0.00 H HETATM 130 H71 UNL 1 -11.968 0.747 -2.498 1.00 0.00 H HETATM 131 H72 UNL 1 -11.323 0.302 -4.097 1.00 0.00 H HETATM 132 H73 UNL 1 8.460 0.009 1.093 1.00 0.00 H HETATM 133 H74 UNL 1 8.728 -1.690 0.602 1.00 0.00 H HETATM 134 H75 UNL 1 9.341 -1.076 2.222 1.00 0.00 H HETATM 135 H76 UNL 1 10.814 1.538 2.787 1.00 0.00 H HETATM 136 H77 UNL 1 11.026 -0.198 3.216 1.00 0.00 H HETATM 137 H78 UNL 1 12.454 0.831 2.961 1.00 0.00 H CONECT 1 2 60 61 62 CONECT 2 3 63 64 CONECT 3 4 65 66 CONECT 4 5 67 68 CONECT 5 6 69 70 CONECT 6 7 58 58 CONECT 7 8 CONECT 8 9 56 56 CONECT 9 10 71 72 CONECT 10 11 73 74 CONECT 11 12 75 76 CONECT 12 13 77 78 CONECT 13 14 79 80 CONECT 14 15 81 82 CONECT 15 16 83 84 CONECT 16 17 85 86 CONECT 17 18 18 19 CONECT 19 20 CONECT 20 21 87 88 CONECT 21 22 31 89 CONECT 22 23 90 91 CONECT 23 24 CONECT 24 25 25 26 27 CONECT 26 92 CONECT 27 28 CONECT 28 29 93 94 CONECT 29 30 95 96 CONECT 30 97 98 CONECT 31 32 CONECT 32 33 33 34 CONECT 34 35 99 100 CONECT 35 36 101 102 CONECT 36 37 103 104 CONECT 37 38 38 105 CONECT 38 39 106 CONECT 39 40 107 108 CONECT 40 41 46 109 CONECT 41 42 43 110 CONECT 42 111 CONECT 43 44 112 113 CONECT 44 45 46 114 CONECT 45 115 CONECT 46 47 116 CONECT 47 48 48 117 CONECT 48 49 118 CONECT 49 50 51 119 CONECT 50 120 CONECT 51 52 121 122 CONECT 52 53 123 124 CONECT 53 54 125 126 CONECT 54 55 127 128 CONECT 55 129 130 131 CONECT 56 57 58 CONECT 57 132 133 134 CONECT 58 59 CONECT 59 135 136 137 END