COMPND HMDB0011761 HETATM 1 C1 UNL 1 -13.568 1.261 0.944 1.00 0.00 C HETATM 2 C2 UNL 1 -12.058 1.146 0.702 1.00 0.00 C HETATM 3 C3 UNL 1 -11.502 2.519 0.619 1.00 0.00 C HETATM 4 C4 UNL 1 -10.054 2.689 0.392 1.00 0.00 C HETATM 5 C5 UNL 1 -9.442 2.239 -0.863 1.00 0.00 C HETATM 6 C6 UNL 1 -9.486 0.846 -1.292 1.00 0.00 C HETATM 7 C7 UNL 1 -8.996 -0.258 -0.467 1.00 0.00 C HETATM 8 C8 UNL 1 -7.573 -0.300 -0.035 1.00 0.00 C HETATM 9 C9 UNL 1 -7.099 0.737 0.888 1.00 0.00 C HETATM 10 C10 UNL 1 -5.637 0.648 1.196 1.00 0.00 C HETATM 11 C11 UNL 1 -4.647 1.029 0.194 1.00 0.00 C HETATM 12 C12 UNL 1 -4.645 0.344 -1.113 1.00 0.00 C HETATM 13 C13 UNL 1 -3.519 0.898 -1.992 1.00 0.00 C HETATM 14 C14 UNL 1 -2.136 0.722 -1.548 1.00 0.00 C HETATM 15 C15 UNL 1 -1.522 -0.597 -1.654 1.00 0.00 C HETATM 16 C16 UNL 1 -1.955 -1.821 -1.043 1.00 0.00 C HETATM 17 C17 UNL 1 -2.019 -1.995 0.432 1.00 0.00 C HETATM 18 C18 UNL 1 -0.647 -1.702 1.048 1.00 0.00 C HETATM 19 O1 UNL 1 -0.273 -0.531 0.901 1.00 0.00 O HETATM 20 N1 UNL 1 0.070 -2.692 1.681 1.00 0.00 N HETATM 21 C19 UNL 1 1.383 -2.596 2.310 1.00 0.00 C HETATM 22 C20 UNL 1 1.931 -3.918 2.581 1.00 0.00 C HETATM 23 O2 UNL 1 0.961 -4.596 3.402 1.00 0.00 O HETATM 24 C21 UNL 1 2.174 -1.637 1.444 1.00 0.00 C HETATM 25 O3 UNL 1 2.018 -2.177 0.118 1.00 0.00 O HETATM 26 C22 UNL 1 3.613 -1.440 1.698 1.00 0.00 C HETATM 27 C23 UNL 1 4.619 -2.470 1.451 1.00 0.00 C HETATM 28 C24 UNL 1 4.834 -2.982 0.062 1.00 0.00 C HETATM 29 C25 UNL 1 5.336 -2.046 -0.976 1.00 0.00 C HETATM 30 C26 UNL 1 4.450 -0.931 -1.314 1.00 0.00 C HETATM 31 C27 UNL 1 5.009 0.049 -2.342 1.00 0.00 C HETATM 32 C28 UNL 1 6.316 0.667 -1.844 1.00 0.00 C HETATM 33 C29 UNL 1 6.088 1.312 -0.492 1.00 0.00 C HETATM 34 C30 UNL 1 7.289 1.994 0.064 1.00 0.00 C HETATM 35 C31 UNL 1 8.463 1.052 0.133 1.00 0.00 C HETATM 36 C32 UNL 1 9.670 1.711 0.773 1.00 0.00 C HETATM 37 C33 UNL 1 10.877 0.836 0.758 1.00 0.00 C HETATM 38 C34 UNL 1 11.417 0.473 -0.573 1.00 0.00 C HETATM 39 C35 UNL 1 11.955 1.589 -1.399 1.00 0.00 C HETATM 40 C36 UNL 1 11.039 2.670 -1.799 1.00 0.00 C HETATM 41 H1 UNL 1 -13.896 0.716 1.848 1.00 0.00 H HETATM 42 H2 UNL 1 -13.828 2.335 0.949 1.00 0.00 H HETATM 43 H3 UNL 1 -14.066 0.849 0.020 1.00 0.00 H HETATM 44 H4 UNL 1 -11.690 0.607 1.638 1.00 0.00 H HETATM 45 H5 UNL 1 -11.870 0.459 -0.108 1.00 0.00 H HETATM 46 H6 UNL 1 -11.793 3.047 1.583 1.00 0.00 H HETATM 47 H7 UNL 1 -12.098 3.134 -0.145 1.00 0.00 H HETATM 48 H8 UNL 1 -9.861 3.817 0.449 1.00 0.00 H HETATM 49 H9 UNL 1 -9.502 2.333 1.311 1.00 0.00 H HETATM 50 H10 UNL 1 -10.088 2.797 -1.685 1.00 0.00 H HETATM 51 H11 UNL 1 -8.473 2.784 -1.046 1.00 0.00 H HETATM 52 H12 UNL 1 -10.451 0.625 -1.826 1.00 0.00 H HETATM 53 H13 UNL 1 -8.767 0.823 -2.225 1.00 0.00 H HETATM 54 H14 UNL 1 -9.615 -0.449 0.451 1.00 0.00 H HETATM 55 H15 UNL 1 -9.153 -1.217 -1.060 1.00 0.00 H HETATM 56 H16 UNL 1 -7.544 -1.281 0.625 1.00 0.00 H HETATM 57 H17 UNL 1 -6.971 -0.614 -0.878 1.00 0.00 H HETATM 58 H18 UNL 1 -7.272 1.795 0.568 1.00 0.00 H HETATM 59 H19 UNL 1 -7.622 0.568 1.881 1.00 0.00 H HETATM 60 H20 UNL 1 -5.409 1.301 2.126 1.00 0.00 H HETATM 61 H21 UNL 1 -5.405 -0.388 1.651 1.00 0.00 H HETATM 62 H22 UNL 1 -4.842 2.137 -0.044 1.00 0.00 H HETATM 63 H23 UNL 1 -3.625 0.993 0.696 1.00 0.00 H HETATM 64 H24 UNL 1 -4.653 -0.737 -1.020 1.00 0.00 H HETATM 65 H25 UNL 1 -5.564 0.751 -1.676 1.00 0.00 H HETATM 66 H26 UNL 1 -3.657 0.300 -2.960 1.00 0.00 H HETATM 67 H27 UNL 1 -3.808 1.926 -2.279 1.00 0.00 H HETATM 68 H28 UNL 1 -1.524 1.504 -2.142 1.00 0.00 H HETATM 69 H29 UNL 1 -1.971 1.098 -0.485 1.00 0.00 H HETATM 70 H30 UNL 1 -1.420 -0.826 -2.804 1.00 0.00 H HETATM 71 H31 UNL 1 -0.400 -0.421 -1.363 1.00 0.00 H HETATM 72 H32 UNL 1 -1.303 -2.713 -1.454 1.00 0.00 H HETATM 73 H33 UNL 1 -2.950 -2.132 -1.468 1.00 0.00 H HETATM 74 H34 UNL 1 -2.733 -1.300 0.886 1.00 0.00 H HETATM 75 H35 UNL 1 -2.317 -3.017 0.712 1.00 0.00 H HETATM 76 H36 UNL 1 -0.376 -3.680 1.738 1.00 0.00 H HETATM 77 H37 UNL 1 1.228 -2.001 3.271 1.00 0.00 H HETATM 78 H38 UNL 1 2.805 -3.901 3.288 1.00 0.00 H HETATM 79 H39 UNL 1 2.091 -4.574 1.725 1.00 0.00 H HETATM 80 H40 UNL 1 0.429 -3.927 3.857 1.00 0.00 H HETATM 81 H41 UNL 1 1.685 -0.666 1.444 1.00 0.00 H HETATM 82 H42 UNL 1 1.276 -2.793 0.055 1.00 0.00 H HETATM 83 H43 UNL 1 3.960 -0.367 1.549 1.00 0.00 H HETATM 84 H44 UNL 1 3.649 -1.377 2.911 1.00 0.00 H HETATM 85 H45 UNL 1 4.544 -3.327 2.122 1.00 0.00 H HETATM 86 H46 UNL 1 5.659 -2.031 1.774 1.00 0.00 H HETATM 87 H47 UNL 1 5.563 -3.854 0.181 1.00 0.00 H HETATM 88 H48 UNL 1 3.895 -3.507 -0.281 1.00 0.00 H HETATM 89 H49 UNL 1 6.394 -1.728 -0.747 1.00 0.00 H HETATM 90 H50 UNL 1 5.479 -2.659 -1.928 1.00 0.00 H HETATM 91 H51 UNL 1 3.935 -0.386 -0.526 1.00 0.00 H HETATM 92 H52 UNL 1 3.573 -1.410 -1.910 1.00 0.00 H HETATM 93 H53 UNL 1 4.275 0.879 -2.459 1.00 0.00 H HETATM 94 H54 UNL 1 5.151 -0.418 -3.328 1.00 0.00 H HETATM 95 H55 UNL 1 7.106 -0.078 -1.797 1.00 0.00 H HETATM 96 H56 UNL 1 6.588 1.451 -2.555 1.00 0.00 H HETATM 97 H57 UNL 1 5.236 2.026 -0.570 1.00 0.00 H HETATM 98 H58 UNL 1 5.776 0.514 0.230 1.00 0.00 H HETATM 99 H59 UNL 1 7.555 2.898 -0.536 1.00 0.00 H HETATM 100 H60 UNL 1 7.039 2.316 1.103 1.00 0.00 H HETATM 101 H61 UNL 1 8.743 0.673 -0.861 1.00 0.00 H HETATM 102 H62 UNL 1 8.154 0.138 0.725 1.00 0.00 H HETATM 103 H63 UNL 1 9.369 1.787 1.877 1.00 0.00 H HETATM 104 H64 UNL 1 9.790 2.738 0.463 1.00 0.00 H HETATM 105 H65 UNL 1 10.606 -0.109 1.290 1.00 0.00 H HETATM 106 H66 UNL 1 11.667 1.350 1.370 1.00 0.00 H HETATM 107 H67 UNL 1 10.615 -0.087 -1.140 1.00 0.00 H HETATM 108 H68 UNL 1 12.196 -0.330 -0.408 1.00 0.00 H HETATM 109 H69 UNL 1 12.373 1.103 -2.336 1.00 0.00 H HETATM 110 H70 UNL 1 12.884 2.035 -0.932 1.00 0.00 H HETATM 111 H71 UNL 1 10.000 2.373 -1.878 1.00 0.00 H HETATM 112 H72 UNL 1 11.326 3.000 -2.864 1.00 0.00 H HETATM 113 H73 UNL 1 11.174 3.584 -1.147 1.00 0.00 H CONECT 1 2 41 42 43 CONECT 2 3 44 45 CONECT 3 4 46 47 CONECT 4 5 48 49 CONECT 5 6 50 51 CONECT 6 7 52 53 CONECT 7 8 54 55 CONECT 8 9 56 57 CONECT 9 10 58 59 CONECT 10 11 60 61 CONECT 11 12 62 63 CONECT 12 13 64 65 CONECT 13 14 66 67 CONECT 14 15 68 69 CONECT 15 16 70 71 CONECT 16 17 72 73 CONECT 17 18 74 75 CONECT 18 19 19 20 CONECT 20 21 76 CONECT 21 22 24 77 CONECT 22 23 78 79 CONECT 23 80 CONECT 24 25 26 81 CONECT 25 82 CONECT 26 27 83 84 CONECT 27 28 85 86 CONECT 28 29 87 88 CONECT 29 30 89 90 CONECT 30 31 91 92 CONECT 31 32 93 94 CONECT 32 33 95 96 CONECT 33 34 97 98 CONECT 34 35 99 100 CONECT 35 36 101 102 CONECT 36 37 103 104 CONECT 37 38 105 106 CONECT 38 39 107 108 CONECT 39 40 109 110 CONECT 40 111 112 113 END