COMPND HMDB0011319 HETATM 1 C1 UNL 1 7.235 11.124 -1.048 1.00 0.00 C HETATM 2 C2 UNL 1 5.864 10.577 -0.692 1.00 0.00 C HETATM 3 C3 UNL 1 5.759 9.109 -1.013 1.00 0.00 C HETATM 4 C4 UNL 1 6.760 8.282 -0.262 1.00 0.00 C HETATM 5 C5 UNL 1 6.612 6.793 -0.647 1.00 0.00 C HETATM 6 C6 UNL 1 6.819 6.751 -2.097 1.00 0.00 C HETATM 7 C7 UNL 1 6.000 6.253 -2.961 1.00 0.00 C HETATM 8 C8 UNL 1 4.693 5.612 -2.708 1.00 0.00 C HETATM 9 C9 UNL 1 3.543 6.222 -3.360 1.00 0.00 C HETATM 10 C10 UNL 1 2.462 6.587 -2.759 1.00 0.00 C HETATM 11 C11 UNL 1 2.165 6.465 -1.308 1.00 0.00 C HETATM 12 C12 UNL 1 1.807 7.754 -0.759 1.00 0.00 C HETATM 13 C13 UNL 1 0.646 7.951 -0.183 1.00 0.00 C HETATM 14 C14 UNL 1 -0.365 6.935 -0.042 1.00 0.00 C HETATM 15 C15 UNL 1 -0.724 6.628 1.380 1.00 0.00 C HETATM 16 C16 UNL 1 -0.629 5.461 1.973 1.00 0.00 C HETATM 17 C17 UNL 1 -0.137 4.270 1.275 1.00 0.00 C HETATM 18 C18 UNL 1 -1.108 3.129 1.203 1.00 0.00 C HETATM 19 C19 UNL 1 -1.506 2.533 2.535 1.00 0.00 C HETATM 20 C20 UNL 1 -2.461 1.407 2.214 1.00 0.00 C HETATM 21 O1 UNL 1 -3.075 1.420 1.126 1.00 0.00 O HETATM 22 O2 UNL 1 -2.685 0.338 3.078 1.00 0.00 O HETATM 23 C21 UNL 1 -3.601 -0.694 2.660 1.00 0.00 C HETATM 24 C22 UNL 1 -4.440 -1.263 3.726 1.00 0.00 C HETATM 25 O3 UNL 1 -3.667 -1.902 4.744 1.00 0.00 O HETATM 26 C23 UNL 1 -4.234 -2.524 5.836 1.00 0.00 C HETATM 27 C24 UNL 1 -4.311 -3.856 5.834 1.00 0.00 C HETATM 28 C25 UNL 1 -3.763 -4.566 4.617 1.00 0.00 C HETATM 29 C26 UNL 1 -2.637 -5.452 5.000 1.00 0.00 C HETATM 30 C27 UNL 1 -1.844 -6.112 3.958 1.00 0.00 C HETATM 31 C28 UNL 1 -2.444 -7.007 2.950 1.00 0.00 C HETATM 32 C29 UNL 1 -3.415 -6.404 2.006 1.00 0.00 C HETATM 33 C30 UNL 1 -3.905 -7.431 0.969 1.00 0.00 C HETATM 34 C31 UNL 1 -2.800 -7.957 0.141 1.00 0.00 C HETATM 35 C32 UNL 1 -2.699 -7.827 -1.163 1.00 0.00 C HETATM 36 C33 UNL 1 -3.681 -7.130 -2.020 1.00 0.00 C HETATM 37 C34 UNL 1 -2.968 -5.971 -2.714 1.00 0.00 C HETATM 38 C35 UNL 1 -3.863 -5.207 -3.648 1.00 0.00 C HETATM 39 C36 UNL 1 -5.036 -4.618 -2.892 1.00 0.00 C HETATM 40 C37 UNL 1 -5.941 -3.838 -3.776 1.00 0.00 C HETATM 41 C38 UNL 1 -5.419 -2.638 -4.450 1.00 0.00 C HETATM 42 C39 UNL 1 -5.027 -1.463 -3.650 1.00 0.00 C HETATM 43 C40 UNL 1 -3.940 -1.720 -2.664 1.00 0.00 C HETATM 44 C41 UNL 1 -2.613 -1.827 2.141 1.00 0.00 C HETATM 45 O4 UNL 1 -1.881 -1.274 1.121 1.00 0.00 O HETATM 46 P1 UNL 1 -0.714 -2.277 0.446 1.00 0.00 P HETATM 47 O5 UNL 1 -0.621 -3.587 1.167 1.00 0.00 O HETATM 48 O6 UNL 1 -1.171 -2.601 -1.152 1.00 0.00 O1- HETATM 49 O7 UNL 1 0.777 -1.459 0.441 1.00 0.00 O HETATM 50 C42 UNL 1 1.791 -2.218 1.014 1.00 0.00 C HETATM 51 C43 UNL 1 3.074 -1.399 1.004 1.00 0.00 C HETATM 52 N1 UNL 1 4.186 -2.119 1.584 1.00 0.00 N1+ HETATM 53 C44 UNL 1 3.754 -3.213 2.423 1.00 0.00 C HETATM 54 C45 UNL 1 4.987 -1.233 2.444 1.00 0.00 C HETATM 55 C46 UNL 1 5.079 -2.627 0.562 1.00 0.00 C HETATM 56 H1 UNL 1 7.248 12.231 -1.016 1.00 0.00 H HETATM 57 H2 UNL 1 7.986 10.763 -0.326 1.00 0.00 H HETATM 58 H3 UNL 1 7.552 10.811 -2.064 1.00 0.00 H HETATM 59 H4 UNL 1 5.116 11.094 -1.350 1.00 0.00 H HETATM 60 H5 UNL 1 5.580 10.838 0.325 1.00 0.00 H HETATM 61 H6 UNL 1 5.873 8.999 -2.116 1.00 0.00 H HETATM 62 H7 UNL 1 4.721 8.811 -0.792 1.00 0.00 H HETATM 63 H8 UNL 1 6.687 8.386 0.819 1.00 0.00 H HETATM 64 H9 UNL 1 7.764 8.602 -0.604 1.00 0.00 H HETATM 65 H10 UNL 1 5.579 6.534 -0.357 1.00 0.00 H HETATM 66 H11 UNL 1 7.345 6.212 -0.052 1.00 0.00 H HETATM 67 H12 UNL 1 7.779 7.193 -2.487 1.00 0.00 H HETATM 68 H13 UNL 1 6.275 6.288 -4.050 1.00 0.00 H HETATM 69 H14 UNL 1 4.799 4.581 -3.206 1.00 0.00 H HETATM 70 H15 UNL 1 4.559 5.333 -1.643 1.00 0.00 H HETATM 71 H16 UNL 1 3.553 6.406 -4.467 1.00 0.00 H HETATM 72 H17 UNL 1 1.630 7.051 -3.344 1.00 0.00 H HETATM 73 H18 UNL 1 1.420 5.654 -1.257 1.00 0.00 H HETATM 74 H19 UNL 1 3.037 6.085 -0.714 1.00 0.00 H HETATM 75 H20 UNL 1 2.505 8.585 -0.835 1.00 0.00 H HETATM 76 H21 UNL 1 0.402 8.954 0.232 1.00 0.00 H HETATM 77 H22 UNL 1 -0.361 6.044 -0.627 1.00 0.00 H HETATM 78 H23 UNL 1 -1.346 7.464 -0.405 1.00 0.00 H HETATM 79 H24 UNL 1 -1.113 7.445 2.030 1.00 0.00 H HETATM 80 H25 UNL 1 -0.920 5.341 3.031 1.00 0.00 H HETATM 81 H26 UNL 1 0.177 4.466 0.237 1.00 0.00 H HETATM 82 H27 UNL 1 0.763 3.876 1.859 1.00 0.00 H HETATM 83 H28 UNL 1 -2.047 3.441 0.692 1.00 0.00 H HETATM 84 H29 UNL 1 -0.655 2.342 0.581 1.00 0.00 H HETATM 85 H30 UNL 1 -0.631 2.157 3.096 1.00 0.00 H HETATM 86 H31 UNL 1 -2.017 3.265 3.166 1.00 0.00 H HETATM 87 H32 UNL 1 -4.124 -0.376 1.762 1.00 0.00 H HETATM 88 H33 UNL 1 -5.062 -0.443 4.181 1.00 0.00 H HETATM 89 H34 UNL 1 -5.191 -1.979 3.336 1.00 0.00 H HETATM 90 H35 UNL 1 -4.605 -1.951 6.671 1.00 0.00 H HETATM 91 H36 UNL 1 -4.739 -4.386 6.656 1.00 0.00 H HETATM 92 H37 UNL 1 -3.626 -3.925 3.765 1.00 0.00 H HETATM 93 H38 UNL 1 -4.662 -5.255 4.376 1.00 0.00 H HETATM 94 H39 UNL 1 -1.895 -4.860 5.639 1.00 0.00 H HETATM 95 H40 UNL 1 -2.997 -6.222 5.760 1.00 0.00 H HETATM 96 H41 UNL 1 -1.178 -5.327 3.453 1.00 0.00 H HETATM 97 H42 UNL 1 -1.039 -6.717 4.521 1.00 0.00 H HETATM 98 H43 UNL 1 -1.618 -7.454 2.292 1.00 0.00 H HETATM 99 H44 UNL 1 -2.866 -7.944 3.441 1.00 0.00 H HETATM 100 H45 UNL 1 -2.872 -5.603 1.425 1.00 0.00 H HETATM 101 H46 UNL 1 -4.330 -6.016 2.446 1.00 0.00 H HETATM 102 H47 UNL 1 -4.253 -8.296 1.621 1.00 0.00 H HETATM 103 H48 UNL 1 -4.799 -7.104 0.445 1.00 0.00 H HETATM 104 H49 UNL 1 -1.975 -8.515 0.626 1.00 0.00 H HETATM 105 H50 UNL 1 -1.791 -8.289 -1.626 1.00 0.00 H HETATM 106 H51 UNL 1 -4.506 -6.757 -1.413 1.00 0.00 H HETATM 107 H52 UNL 1 -4.060 -7.813 -2.840 1.00 0.00 H HETATM 108 H53 UNL 1 -2.063 -6.324 -3.231 1.00 0.00 H HETATM 109 H54 UNL 1 -2.643 -5.250 -1.915 1.00 0.00 H HETATM 110 H55 UNL 1 -4.303 -5.955 -4.383 1.00 0.00 H HETATM 111 H56 UNL 1 -3.318 -4.501 -4.275 1.00 0.00 H HETATM 112 H57 UNL 1 -5.637 -5.529 -2.558 1.00 0.00 H HETATM 113 H58 UNL 1 -4.699 -4.152 -1.976 1.00 0.00 H HETATM 114 H59 UNL 1 -6.265 -4.552 -4.603 1.00 0.00 H HETATM 115 H60 UNL 1 -6.915 -3.654 -3.239 1.00 0.00 H HETATM 116 H61 UNL 1 -6.229 -2.295 -5.174 1.00 0.00 H HETATM 117 H62 UNL 1 -4.592 -2.945 -5.153 1.00 0.00 H HETATM 118 H63 UNL 1 -5.916 -0.970 -3.168 1.00 0.00 H HETATM 119 H64 UNL 1 -4.644 -0.638 -4.334 1.00 0.00 H HETATM 120 H65 UNL 1 -3.282 -2.514 -3.014 1.00 0.00 H HETATM 121 H66 UNL 1 -3.274 -0.810 -2.537 1.00 0.00 H HETATM 122 H67 UNL 1 -4.375 -1.869 -1.650 1.00 0.00 H HETATM 123 H68 UNL 1 -3.228 -2.662 1.772 1.00 0.00 H HETATM 124 H69 UNL 1 -2.002 -2.174 2.984 1.00 0.00 H HETATM 125 H70 UNL 1 1.466 -2.489 2.028 1.00 0.00 H HETATM 126 H71 UNL 1 1.935 -3.100 0.340 1.00 0.00 H HETATM 127 H72 UNL 1 2.856 -0.519 1.671 1.00 0.00 H HETATM 128 H73 UNL 1 3.272 -1.026 -0.011 1.00 0.00 H HETATM 129 H74 UNL 1 3.061 -2.851 3.227 1.00 0.00 H HETATM 130 H75 UNL 1 4.597 -3.720 2.908 1.00 0.00 H HETATM 131 H76 UNL 1 3.219 -3.968 1.794 1.00 0.00 H HETATM 132 H77 UNL 1 4.248 -0.666 3.057 1.00 0.00 H HETATM 133 H78 UNL 1 5.634 -1.815 3.127 1.00 0.00 H HETATM 134 H79 UNL 1 5.574 -0.587 1.765 1.00 0.00 H HETATM 135 H80 UNL 1 4.747 -3.586 0.144 1.00 0.00 H HETATM 136 H81 UNL 1 5.112 -1.823 -0.229 1.00 0.00 H HETATM 137 H82 UNL 1 6.114 -2.763 0.927 1.00 0.00 H CONECT 1 2 56 57 58 CONECT 2 3 59 60 CONECT 3 4 61 62 CONECT 4 5 63 64 CONECT 5 6 65 66 CONECT 6 7 7 67 CONECT 7 8 68 CONECT 8 9 69 70 CONECT 9 10 10 71 CONECT 10 11 72 CONECT 11 12 73 74 CONECT 12 13 13 75 CONECT 13 14 76 CONECT 14 15 77 78 CONECT 15 16 16 79 CONECT 16 17 80 CONECT 17 18 81 82 CONECT 18 19 83 84 CONECT 19 20 85 86 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 44 87 CONECT 24 25 88 89 CONECT 25 26 CONECT 26 27 27 90 CONECT 27 28 91 CONECT 28 29 92 93 CONECT 29 30 94 95 CONECT 30 31 96 97 CONECT 31 32 98 99 CONECT 32 33 100 101 CONECT 33 34 102 103 CONECT 34 35 35 104 CONECT 35 36 105 CONECT 36 37 106 107 CONECT 37 38 108 109 CONECT 38 39 110 111 CONECT 39 40 112 113 CONECT 40 41 114 115 CONECT 41 42 116 117 CONECT 42 43 118 119 CONECT 43 120 121 122 CONECT 44 45 123 124 CONECT 45 46 CONECT 46 47 47 48 49 CONECT 49 50 CONECT 50 51 125 126 CONECT 51 52 127 128 CONECT 52 53 54 55 CONECT 53 129 130 131 CONECT 54 132 133 134 CONECT 55 135 136 137 END