COMPND HMDB0039574 HETATM 1 O1 UNL 1 1.332 -3.271 -2.741 1.00 0.00 O HETATM 2 C1 UNL 1 2.052 -2.257 -3.018 1.00 0.00 C HETATM 3 O2 UNL 1 2.350 -1.418 -1.956 1.00 0.00 O HETATM 4 C2 UNL 1 1.876 -1.654 -0.650 1.00 0.00 C HETATM 5 C3 UNL 1 3.089 -2.248 0.159 1.00 0.00 C HETATM 6 O3 UNL 1 4.101 -1.283 0.376 1.00 0.00 O HETATM 7 C4 UNL 1 4.830 -1.156 1.580 1.00 0.00 C HETATM 8 O4 UNL 1 6.062 -1.491 1.539 1.00 0.00 O HETATM 9 C5 UNL 1 4.372 -0.694 2.876 1.00 0.00 C HETATM 10 C6 UNL 1 4.261 -1.758 3.808 1.00 0.00 C HETATM 11 C7 UNL 1 3.737 -1.656 5.060 1.00 0.00 C HETATM 12 O5 UNL 1 3.654 -2.736 5.933 1.00 0.00 O HETATM 13 C8 UNL 1 3.280 -0.428 5.454 1.00 0.00 C HETATM 14 O6 UNL 1 2.722 -0.226 6.712 1.00 0.00 O HETATM 15 C9 UNL 1 3.382 0.631 4.565 1.00 0.00 C HETATM 16 O7 UNL 1 2.880 1.883 5.003 1.00 0.00 O HETATM 17 C10 UNL 1 3.922 0.551 3.283 1.00 0.00 C HETATM 18 C11 UNL 1 4.131 1.851 2.620 1.00 0.00 C HETATM 19 C12 UNL 1 3.869 2.170 1.301 1.00 0.00 C HETATM 20 C13 UNL 1 4.076 3.467 0.832 1.00 0.00 C HETATM 21 C14 UNL 1 4.547 4.484 1.633 1.00 0.00 C HETATM 22 O8 UNL 1 4.737 5.765 1.123 1.00 0.00 O HETATM 23 C15 UNL 1 4.815 4.164 2.948 1.00 0.00 C HETATM 24 O9 UNL 1 5.298 5.192 3.772 1.00 0.00 O HETATM 25 C16 UNL 1 4.624 2.901 3.450 1.00 0.00 C HETATM 26 O10 UNL 1 4.935 2.690 4.756 1.00 0.00 O HETATM 27 C17 UNL 1 3.461 1.215 0.271 1.00 0.00 C HETATM 28 O11 UNL 1 3.967 1.513 -0.906 1.00 0.00 O HETATM 29 O12 UNL 1 2.716 0.161 0.341 1.00 0.00 O HETATM 30 C18 UNL 1 1.507 -0.460 0.108 1.00 0.00 C HETATM 31 C19 UNL 1 0.418 0.482 -0.394 1.00 0.00 C HETATM 32 O13 UNL 1 0.487 1.077 -1.575 1.00 0.00 O HETATM 33 C20 UNL 1 0.874 1.909 -2.520 1.00 0.00 C HETATM 34 O14 UNL 1 2.002 1.539 -3.180 1.00 0.00 O HETATM 35 C21 UNL 1 0.345 3.181 -3.040 1.00 0.00 C HETATM 36 C22 UNL 1 1.238 4.134 -3.503 1.00 0.00 C HETATM 37 C23 UNL 1 0.792 5.296 -4.106 1.00 0.00 C HETATM 38 O15 UNL 1 1.737 6.219 -4.552 1.00 0.00 O HETATM 39 C24 UNL 1 -0.582 5.552 -4.272 1.00 0.00 C HETATM 40 O16 UNL 1 -0.913 6.745 -4.891 1.00 0.00 O HETATM 41 C25 UNL 1 -1.502 4.621 -3.820 1.00 0.00 C HETATM 42 O17 UNL 1 -2.844 4.871 -3.981 1.00 0.00 O HETATM 43 C26 UNL 1 -1.010 3.509 -3.239 1.00 0.00 C HETATM 44 C27 UNL 1 -2.068 2.551 -2.709 1.00 0.00 C HETATM 45 C28 UNL 1 -2.926 2.112 -3.667 1.00 0.00 C HETATM 46 O18 UNL 1 -3.151 2.714 -4.878 1.00 0.00 O HETATM 47 C29 UNL 1 -3.627 0.955 -3.375 1.00 0.00 C HETATM 48 O19 UNL 1 -4.522 0.466 -4.316 1.00 0.00 O HETATM 49 C30 UNL 1 -3.431 0.305 -2.163 1.00 0.00 C HETATM 50 O20 UNL 1 -4.112 -0.844 -1.844 1.00 0.00 O HETATM 51 C31 UNL 1 -2.549 0.806 -1.245 1.00 0.00 C HETATM 52 C32 UNL 1 -1.828 1.972 -1.456 1.00 0.00 C HETATM 53 C33 UNL 1 -1.052 2.524 -0.375 1.00 0.00 C HETATM 54 O21 UNL 1 -0.328 3.519 -0.095 1.00 0.00 O HETATM 55 O22 UNL 1 -1.102 1.725 0.823 1.00 0.00 O HETATM 56 C34 UNL 1 -0.845 0.314 0.392 1.00 0.00 C HETATM 57 C35 UNL 1 -2.152 -0.051 -0.047 1.00 0.00 C HETATM 58 C36 UNL 1 -2.527 -1.454 -0.225 1.00 0.00 C HETATM 59 C37 UNL 1 -1.986 -2.178 -1.301 1.00 0.00 C HETATM 60 O23 UNL 1 -1.180 -1.476 -2.134 1.00 0.00 O HETATM 61 C38 UNL 1 -2.286 -3.511 -1.462 1.00 0.00 C HETATM 62 C39 UNL 1 -3.136 -4.191 -0.567 1.00 0.00 C HETATM 63 O24 UNL 1 -3.368 -5.534 -0.825 1.00 0.00 O HETATM 64 C40 UNL 1 -3.658 -3.481 0.470 1.00 0.00 C HETATM 65 C41 UNL 1 -3.356 -2.147 0.629 1.00 0.00 C HETATM 66 O25 UNL 1 -3.930 -1.500 1.708 1.00 0.00 O HETATM 67 C42 UNL 1 -5.079 -1.853 2.400 1.00 0.00 C HETATM 68 C43 UNL 1 -4.853 -1.796 3.881 1.00 0.00 C HETATM 69 C44 UNL 1 -3.720 -2.385 4.397 1.00 0.00 C HETATM 70 C45 UNL 1 -3.447 -2.327 5.763 1.00 0.00 C HETATM 71 O26 UNL 1 -2.287 -2.939 6.256 1.00 0.00 O HETATM 72 C46 UNL 1 -4.337 -1.666 6.585 1.00 0.00 C HETATM 73 O27 UNL 1 -4.068 -1.603 7.937 1.00 0.00 O HETATM 74 C47 UNL 1 -5.482 -1.070 6.073 1.00 0.00 C HETATM 75 O28 UNL 1 -6.318 -0.431 6.952 1.00 0.00 O HETATM 76 C48 UNL 1 -5.740 -1.141 4.691 1.00 0.00 C HETATM 77 C49 UNL 1 -5.582 -3.187 2.002 1.00 0.00 C HETATM 78 O29 UNL 1 -6.674 -3.074 1.119 1.00 0.00 O HETATM 79 C50 UNL 1 -4.565 -4.141 1.436 1.00 0.00 C HETATM 80 C51 UNL 1 2.494 -2.056 -4.387 1.00 0.00 C HETATM 81 C52 UNL 1 3.342 -1.040 -4.775 1.00 0.00 C HETATM 82 C53 UNL 1 3.712 -0.867 -6.096 1.00 0.00 C HETATM 83 O30 UNL 1 4.568 0.160 -6.477 1.00 0.00 O HETATM 84 C54 UNL 1 3.248 -1.705 -7.091 1.00 0.00 C HETATM 85 O31 UNL 1 3.637 -1.506 -8.421 1.00 0.00 O HETATM 86 C55 UNL 1 2.401 -2.725 -6.719 1.00 0.00 C HETATM 87 O32 UNL 1 1.931 -3.567 -7.719 1.00 0.00 O HETATM 88 C56 UNL 1 2.035 -2.894 -5.404 1.00 0.00 C HETATM 89 H1 UNL 1 1.149 -2.455 -0.667 1.00 0.00 H HETATM 90 H2 UNL 1 2.622 -2.508 1.133 1.00 0.00 H HETATM 91 H3 UNL 1 3.424 -3.172 -0.318 1.00 0.00 H HETATM 92 H4 UNL 1 4.665 -2.765 3.551 1.00 0.00 H HETATM 93 H5 UNL 1 4.002 -3.624 5.603 1.00 0.00 H HETATM 94 H6 UNL 1 2.663 -1.020 7.329 1.00 0.00 H HETATM 95 H7 UNL 1 2.475 1.988 5.908 1.00 0.00 H HETATM 96 H8 UNL 1 3.867 3.750 -0.216 1.00 0.00 H HETATM 97 H9 UNL 1 5.075 6.538 1.644 1.00 0.00 H HETATM 98 H10 UNL 1 5.510 5.027 4.730 1.00 0.00 H HETATM 99 H11 UNL 1 5.266 3.242 5.473 1.00 0.00 H HETATM 100 H12 UNL 1 1.066 -0.845 1.109 1.00 0.00 H HETATM 101 H13 UNL 1 0.960 1.415 0.242 1.00 0.00 H HETATM 102 H14 UNL 1 2.326 4.017 -3.414 1.00 0.00 H HETATM 103 H15 UNL 1 1.412 7.065 -4.989 1.00 0.00 H HETATM 104 H16 UNL 1 -1.887 6.960 -5.021 1.00 0.00 H HETATM 105 H17 UNL 1 -3.271 5.644 -4.393 1.00 0.00 H HETATM 106 H18 UNL 1 -3.756 2.301 -5.564 1.00 0.00 H HETATM 107 H19 UNL 1 -5.034 -0.368 -4.116 1.00 0.00 H HETATM 108 H20 UNL 1 -4.776 -1.309 -2.400 1.00 0.00 H HETATM 109 H21 UNL 1 -0.610 -0.181 1.383 1.00 0.00 H HETATM 110 H22 UNL 1 -2.920 0.311 0.678 1.00 0.00 H HETATM 111 H23 UNL 1 -0.741 -1.729 -2.963 1.00 0.00 H HETATM 112 H24 UNL 1 -1.864 -4.061 -2.292 1.00 0.00 H HETATM 113 H25 UNL 1 -3.961 -6.079 -0.231 1.00 0.00 H HETATM 114 H26 UNL 1 -5.882 -1.104 2.183 1.00 0.00 H HETATM 115 H27 UNL 1 -3.061 -2.890 3.706 1.00 0.00 H HETATM 116 H28 UNL 1 -1.673 -3.403 5.605 1.00 0.00 H HETATM 117 H29 UNL 1 -4.641 -1.148 8.628 1.00 0.00 H HETATM 118 H30 UNL 1 -7.183 0.041 6.688 1.00 0.00 H HETATM 119 H31 UNL 1 -6.632 -0.674 4.328 1.00 0.00 H HETATM 120 H32 UNL 1 -6.029 -3.712 2.903 1.00 0.00 H HETATM 121 H33 UNL 1 -6.706 -2.166 0.691 1.00 0.00 H HETATM 122 H34 UNL 1 -5.162 -4.963 0.951 1.00 0.00 H HETATM 123 H35 UNL 1 -4.004 -4.595 2.276 1.00 0.00 H HETATM 124 H36 UNL 1 3.735 -0.366 -4.054 1.00 0.00 H HETATM 125 H37 UNL 1 4.925 0.784 -5.796 1.00 0.00 H HETATM 126 H38 UNL 1 4.256 -0.734 -8.617 1.00 0.00 H HETATM 127 H39 UNL 1 1.308 -4.324 -7.455 1.00 0.00 H HETATM 128 H40 UNL 1 1.366 -3.710 -5.137 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 80 CONECT 3 4 CONECT 4 5 30 89 CONECT 5 6 90 91 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 17 CONECT 10 11 92 CONECT 11 12 13 13 CONECT 12 93 CONECT 13 14 15 CONECT 14 94 CONECT 15 16 17 17 CONECT 16 95 CONECT 17 18 CONECT 18 19 19 25 CONECT 19 20 27 CONECT 20 21 21 96 CONECT 21 22 23 CONECT 22 97 CONECT 23 24 25 25 CONECT 24 98 CONECT 25 26 CONECT 26 99 CONECT 27 28 28 29 CONECT 29 30 CONECT 30 31 100 CONECT 31 32 56 101 CONECT 32 33 CONECT 33 34 34 35 CONECT 35 36 36 43 CONECT 36 37 102 CONECT 37 38 39 39 CONECT 38 103 CONECT 39 40 41 CONECT 40 104 CONECT 41 42 43 43 CONECT 42 105 CONECT 43 44 CONECT 44 45 45 52 CONECT 45 46 47 CONECT 46 106 CONECT 47 48 49 49 CONECT 48 107 CONECT 49 50 51 CONECT 50 108 CONECT 51 52 52 57 CONECT 52 53 CONECT 53 54 54 55 CONECT 55 56 CONECT 56 57 109 CONECT 57 58 110 CONECT 58 59 59 65 CONECT 59 60 61 CONECT 60 111 CONECT 61 62 62 112 CONECT 62 63 64 CONECT 63 113 CONECT 64 65 65 79 CONECT 65 66 CONECT 66 67 CONECT 67 68 77 114 CONECT 68 69 69 76 CONECT 69 70 115 CONECT 70 71 72 72 CONECT 71 116 CONECT 72 73 74 CONECT 73 117 CONECT 74 75 76 76 CONECT 75 118 CONECT 76 119 CONECT 77 78 79 120 CONECT 78 121 CONECT 79 122 123 CONECT 80 81 81 88 CONECT 81 82 124 CONECT 82 83 84 84 CONECT 83 125 CONECT 84 85 86 CONECT 85 126 CONECT 86 87 88 88 CONECT 87 127 CONECT 88 128 END