COMPND HMDB0116016 HETATM 1 C1 UNL 1 -1.086 -1.092 9.380 1.00 0.00 C HETATM 2 C2 UNL 1 -0.244 -0.840 8.153 1.00 0.00 C HETATM 3 C3 UNL 1 -1.028 -0.101 7.096 1.00 0.00 C HETATM 4 C4 UNL 1 -0.190 0.112 5.895 1.00 0.00 C HETATM 5 C5 UNL 1 1.080 0.939 6.139 1.00 0.00 C HETATM 6 C6 UNL 1 1.762 1.013 4.856 1.00 0.00 C HETATM 7 C7 UNL 1 2.016 2.119 4.226 1.00 0.00 C HETATM 8 C8 UNL 1 1.640 3.438 4.742 1.00 0.00 C HETATM 9 C9 UNL 1 2.840 4.304 4.904 1.00 0.00 C HETATM 10 C10 UNL 1 2.942 5.424 4.256 1.00 0.00 C HETATM 11 C11 UNL 1 1.989 6.029 3.310 1.00 0.00 C HETATM 12 C12 UNL 1 2.695 6.183 2.017 1.00 0.00 C HETATM 13 C13 UNL 1 2.352 5.620 0.916 1.00 0.00 C HETATM 14 C14 UNL 1 1.151 4.713 0.842 1.00 0.00 C HETATM 15 C15 UNL 1 1.645 3.407 0.428 1.00 0.00 C HETATM 16 C16 UNL 1 1.224 2.786 -0.623 1.00 0.00 C HETATM 17 C17 UNL 1 0.207 3.322 -1.513 1.00 0.00 C HETATM 18 C18 UNL 1 -1.021 2.501 -1.548 1.00 0.00 C HETATM 19 C19 UNL 1 -1.504 1.917 -2.598 1.00 0.00 C HETATM 20 C20 UNL 1 -0.910 1.969 -3.926 1.00 0.00 C HETATM 21 C21 UNL 1 -0.642 0.641 -4.565 1.00 0.00 C HETATM 22 C22 UNL 1 0.232 -0.282 -3.913 1.00 0.00 C HETATM 23 O1 UNL 1 0.903 -1.157 -4.619 1.00 0.00 O HETATM 24 O2 UNL 1 0.476 -0.386 -2.559 1.00 0.00 O HETATM 25 C23 UNL 1 1.379 -1.407 -2.158 1.00 0.00 C HETATM 26 C24 UNL 1 1.618 -1.456 -0.721 1.00 0.00 C HETATM 27 C25 UNL 1 2.823 -2.363 -0.434 1.00 0.00 C HETATM 28 O3 UNL 1 3.795 -1.939 -1.365 1.00 0.00 O HETATM 29 P1 UNL 1 5.225 -2.794 -1.238 1.00 0.00 P HETATM 30 O4 UNL 1 6.056 -2.443 -2.466 1.00 0.00 O HETATM 31 O5 UNL 1 4.874 -4.441 -1.195 1.00 0.00 O HETATM 32 O6 UNL 1 6.015 -2.295 0.164 1.00 0.00 O HETATM 33 P2 UNL 1 7.435 -1.466 -0.131 1.00 0.00 P HETATM 34 O7 UNL 1 8.580 -2.434 -0.348 1.00 0.00 O HETATM 35 O8 UNL 1 7.787 -0.519 1.227 1.00 0.00 O HETATM 36 O9 UNL 1 7.280 -0.523 -1.533 1.00 0.00 O HETATM 37 C26 UNL 1 7.795 0.736 -1.243 1.00 0.00 C HETATM 38 C27 UNL 1 7.747 1.695 -2.385 1.00 0.00 C HETATM 39 O10 UNL 1 6.472 1.956 -2.868 1.00 0.00 O HETATM 40 C28 UNL 1 6.696 3.076 -3.682 1.00 0.00 C HETATM 41 N1 UNL 1 5.501 3.654 -4.212 1.00 0.00 N HETATM 42 C29 UNL 1 4.619 4.367 -3.460 1.00 0.00 C HETATM 43 C30 UNL 1 3.485 4.899 -4.040 1.00 0.00 C HETATM 44 C31 UNL 1 3.218 4.724 -5.390 1.00 0.00 C HETATM 45 N2 UNL 1 2.059 5.265 -6.015 1.00 0.00 N HETATM 46 N3 UNL 1 4.122 4.007 -6.108 1.00 0.00 N HETATM 47 C32 UNL 1 5.212 3.504 -5.513 1.00 0.00 C HETATM 48 O11 UNL 1 6.005 2.855 -6.231 1.00 0.00 O HETATM 49 C33 UNL 1 7.504 4.021 -2.820 1.00 0.00 C HETATM 50 O12 UNL 1 8.424 4.741 -3.577 1.00 0.00 O HETATM 51 C34 UNL 1 8.185 3.065 -1.852 1.00 0.00 C HETATM 52 O13 UNL 1 7.755 3.248 -0.542 1.00 0.00 O HETATM 53 O14 UNL 1 0.524 -1.736 0.134 1.00 0.00 O HETATM 54 C35 UNL 1 0.108 -0.884 1.110 1.00 0.00 C HETATM 55 O15 UNL 1 0.783 0.215 1.190 1.00 0.00 O HETATM 56 C36 UNL 1 -0.966 -1.035 2.058 1.00 0.00 C HETATM 57 C37 UNL 1 -2.361 -0.812 1.640 1.00 0.00 C HETATM 58 C38 UNL 1 -2.908 -1.823 0.654 1.00 0.00 C HETATM 59 C39 UNL 1 -4.299 -1.393 0.379 1.00 0.00 C HETATM 60 C40 UNL 1 -4.793 -1.137 -0.786 1.00 0.00 C HETATM 61 C41 UNL 1 -4.034 -1.246 -2.041 1.00 0.00 C HETATM 62 C42 UNL 1 -4.691 -2.196 -2.947 1.00 0.00 C HETATM 63 C43 UNL 1 -4.220 -3.348 -3.405 1.00 0.00 C HETATM 64 C44 UNL 1 -2.924 -3.840 -3.039 1.00 0.00 C HETATM 65 C45 UNL 1 -2.640 -5.069 -2.348 1.00 0.00 C HETATM 66 C46 UNL 1 -3.429 -5.970 -1.933 1.00 0.00 C HETATM 67 C47 UNL 1 -4.814 -6.259 -1.907 1.00 0.00 C HETATM 68 C48 UNL 1 -5.947 -5.600 -2.386 1.00 0.00 C HETATM 69 C49 UNL 1 -7.016 -5.131 -1.704 1.00 0.00 C HETATM 70 C50 UNL 1 -7.126 -5.272 -0.276 1.00 0.00 C HETATM 71 C51 UNL 1 -7.204 -4.015 0.490 1.00 0.00 C HETATM 72 C52 UNL 1 -8.292 -3.081 0.543 1.00 0.00 C HETATM 73 C53 UNL 1 -8.940 -2.369 -0.551 1.00 0.00 C HETATM 74 C54 UNL 1 -9.746 -3.122 -1.549 1.00 0.00 C HETATM 75 H1 UNL 1 -1.743 -1.987 9.189 1.00 0.00 H HETATM 76 H2 UNL 1 -1.718 -0.220 9.592 1.00 0.00 H HETATM 77 H3 UNL 1 -0.402 -1.345 10.211 1.00 0.00 H HETATM 78 H4 UNL 1 0.121 -1.798 7.755 1.00 0.00 H HETATM 79 H5 UNL 1 0.654 -0.242 8.463 1.00 0.00 H HETATM 80 H6 UNL 1 -1.432 0.860 7.469 1.00 0.00 H HETATM 81 H7 UNL 1 -1.870 -0.791 6.790 1.00 0.00 H HETATM 82 H8 UNL 1 0.072 -0.867 5.440 1.00 0.00 H HETATM 83 H9 UNL 1 -0.827 0.629 5.120 1.00 0.00 H HETATM 84 H10 UNL 1 0.869 1.825 6.693 1.00 0.00 H HETATM 85 H11 UNL 1 1.701 0.277 6.823 1.00 0.00 H HETATM 86 H12 UNL 1 2.076 0.041 4.410 1.00 0.00 H HETATM 87 H13 UNL 1 2.552 2.107 3.236 1.00 0.00 H HETATM 88 H14 UNL 1 0.949 3.880 4.001 1.00 0.00 H HETATM 89 H15 UNL 1 1.077 3.444 5.694 1.00 0.00 H HETATM 90 H16 UNL 1 3.606 3.945 5.587 1.00 0.00 H HETATM 91 H17 UNL 1 3.880 5.989 4.441 1.00 0.00 H HETATM 92 H18 UNL 1 1.002 5.654 3.248 1.00 0.00 H HETATM 93 H19 UNL 1 1.906 7.142 3.673 1.00 0.00 H HETATM 94 H20 UNL 1 3.604 6.834 1.960 1.00 0.00 H HETATM 95 H21 UNL 1 2.907 5.764 -0.027 1.00 0.00 H HETATM 96 H22 UNL 1 0.487 5.246 0.133 1.00 0.00 H HETATM 97 H23 UNL 1 0.622 4.592 1.783 1.00 0.00 H HETATM 98 H24 UNL 1 2.413 2.925 1.029 1.00 0.00 H HETATM 99 H25 UNL 1 1.628 1.795 -0.910 1.00 0.00 H HETATM 100 H26 UNL 1 -0.125 4.362 -1.343 1.00 0.00 H HETATM 101 H27 UNL 1 0.652 3.347 -2.531 1.00 0.00 H HETATM 102 H28 UNL 1 -1.545 2.399 -0.574 1.00 0.00 H HETATM 103 H29 UNL 1 -2.447 1.343 -2.415 1.00 0.00 H HETATM 104 H30 UNL 1 0.028 2.542 -4.005 1.00 0.00 H HETATM 105 H31 UNL 1 -1.621 2.517 -4.653 1.00 0.00 H HETATM 106 H32 UNL 1 -0.209 0.808 -5.618 1.00 0.00 H HETATM 107 H33 UNL 1 -1.645 0.112 -4.777 1.00 0.00 H HETATM 108 H34 UNL 1 2.359 -1.211 -2.673 1.00 0.00 H HETATM 109 H35 UNL 1 1.055 -2.397 -2.574 1.00 0.00 H HETATM 110 H36 UNL 1 2.000 -0.441 -0.389 1.00 0.00 H HETATM 111 H37 UNL 1 2.573 -3.407 -0.693 1.00 0.00 H HETATM 112 H38 UNL 1 3.191 -2.216 0.602 1.00 0.00 H HETATM 113 H39 UNL 1 5.551 -4.846 -0.579 1.00 0.00 H HETATM 114 H40 UNL 1 6.986 0.047 1.379 1.00 0.00 H HETATM 115 H41 UNL 1 8.871 0.577 -0.978 1.00 0.00 H HETATM 116 H42 UNL 1 7.299 1.119 -0.335 1.00 0.00 H HETATM 117 H43 UNL 1 8.442 1.380 -3.174 1.00 0.00 H HETATM 118 H44 UNL 1 7.354 2.735 -4.512 1.00 0.00 H HETATM 119 H45 UNL 1 4.815 4.512 -2.409 1.00 0.00 H HETATM 120 H46 UNL 1 2.807 5.458 -3.425 1.00 0.00 H HETATM 121 H47 UNL 1 1.786 6.255 -5.900 1.00 0.00 H HETATM 122 H48 UNL 1 1.483 4.641 -6.602 1.00 0.00 H HETATM 123 H49 UNL 1 6.875 4.711 -2.246 1.00 0.00 H HETATM 124 H50 UNL 1 9.346 4.390 -3.439 1.00 0.00 H HETATM 125 H51 UNL 1 9.266 3.196 -1.980 1.00 0.00 H HETATM 126 H52 UNL 1 7.202 4.056 -0.527 1.00 0.00 H HETATM 127 H53 UNL 1 -0.777 -0.341 2.929 1.00 0.00 H HETATM 128 H54 UNL 1 -0.933 -2.070 2.529 1.00 0.00 H HETATM 129 H55 UNL 1 -3.019 -0.873 2.560 1.00 0.00 H HETATM 130 H56 UNL 1 -2.486 0.180 1.147 1.00 0.00 H HETATM 131 H57 UNL 1 -2.263 -1.982 -0.191 1.00 0.00 H HETATM 132 H58 UNL 1 -2.925 -2.805 1.224 1.00 0.00 H HETATM 133 H59 UNL 1 -4.940 -1.287 1.261 1.00 0.00 H HETATM 134 H60 UNL 1 -5.845 -0.815 -0.860 1.00 0.00 H HETATM 135 H61 UNL 1 -4.176 -0.181 -2.508 1.00 0.00 H HETATM 136 H62 UNL 1 -2.973 -1.294 -1.904 1.00 0.00 H HETATM 137 H63 UNL 1 -5.710 -1.939 -3.309 1.00 0.00 H HETATM 138 H64 UNL 1 -4.860 -3.870 -4.173 1.00 0.00 H HETATM 139 H65 UNL 1 -2.212 -3.769 -3.966 1.00 0.00 H HETATM 140 H66 UNL 1 -2.424 -3.026 -2.405 1.00 0.00 H HETATM 141 H67 UNL 1 -1.486 -5.247 -2.145 1.00 0.00 H HETATM 142 H68 UNL 1 -2.788 -6.828 -1.411 1.00 0.00 H HETATM 143 H69 UNL 1 -5.036 -6.551 -0.796 1.00 0.00 H HETATM 144 H70 UNL 1 -4.887 -7.409 -2.302 1.00 0.00 H HETATM 145 H71 UNL 1 -6.094 -5.467 -3.480 1.00 0.00 H HETATM 146 H72 UNL 1 -7.797 -4.659 -2.280 1.00 0.00 H HETATM 147 H73 UNL 1 -8.179 -5.777 -0.118 1.00 0.00 H HETATM 148 H74 UNL 1 -6.483 -6.040 0.216 1.00 0.00 H HETATM 149 H75 UNL 1 -6.257 -3.382 0.250 1.00 0.00 H HETATM 150 H76 UNL 1 -6.967 -4.328 1.593 1.00 0.00 H HETATM 151 H77 UNL 1 -7.997 -2.230 1.309 1.00 0.00 H HETATM 152 H78 UNL 1 -9.152 -3.542 1.213 1.00 0.00 H HETATM 153 H79 UNL 1 -8.161 -1.718 -1.050 1.00 0.00 H HETATM 154 H80 UNL 1 -9.630 -1.587 -0.096 1.00 0.00 H HETATM 155 H81 UNL 1 -9.835 -4.180 -1.216 1.00 0.00 H HETATM 156 H82 UNL 1 -9.416 -3.002 -2.601 1.00 0.00 H HETATM 157 H83 UNL 1 -10.819 -2.748 -1.573 1.00 0.00 H CONECT 1 2 75 76 77 CONECT 2 3 78 79 CONECT 3 4 80 81 CONECT 4 5 82 83 CONECT 5 6 84 85 CONECT 6 7 7 86 CONECT 7 8 87 CONECT 8 9 88 89 CONECT 9 10 10 90 CONECT 10 11 91 CONECT 11 12 92 93 CONECT 12 13 13 94 CONECT 13 14 95 CONECT 14 15 96 97 CONECT 15 16 16 98 CONECT 16 17 99 CONECT 17 18 100 101 CONECT 18 19 19 102 CONECT 19 20 103 CONECT 20 21 104 105 CONECT 21 22 106 107 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 108 109 CONECT 26 27 53 110 CONECT 27 28 111 112 CONECT 28 29 CONECT 29 30 30 31 32 CONECT 31 113 CONECT 32 33 CONECT 33 34 34 35 36 CONECT 35 114 CONECT 36 37 CONECT 37 38 115 116 CONECT 38 39 51 117 CONECT 39 40 CONECT 40 41 49 118 CONECT 41 42 47 CONECT 42 43 43 119 CONECT 43 44 120 CONECT 44 45 46 46 CONECT 45 121 122 CONECT 46 47 CONECT 47 48 48 CONECT 49 50 51 123 CONECT 50 124 CONECT 51 52 125 CONECT 52 126 CONECT 53 54 CONECT 54 55 55 56 CONECT 56 57 127 128 CONECT 57 58 129 130 CONECT 58 59 131 132 CONECT 59 60 60 133 CONECT 60 61 134 CONECT 61 62 135 136 CONECT 62 63 63 137 CONECT 63 64 138 CONECT 64 65 139 140 CONECT 65 66 66 141 CONECT 66 67 142 CONECT 67 68 143 144 CONECT 68 69 69 145 CONECT 69 70 146 CONECT 70 71 147 148 CONECT 71 72 149 150 CONECT 72 73 151 152 CONECT 73 74 153 154 CONECT 74 155 156 157 END