COMPND HMDB0258365 HETATM 1 C1 UNL 1 11.443 0.847 2.085 1.00 0.00 C HETATM 2 C2 UNL 1 10.310 1.326 1.204 1.00 0.00 C HETATM 3 C3 UNL 1 10.824 1.873 -0.107 1.00 0.00 C HETATM 4 C4 UNL 1 9.688 2.182 -1.029 1.00 0.00 C HETATM 5 C5 UNL 1 8.338 1.980 -0.413 1.00 0.00 C HETATM 6 C6 UNL 1 7.267 2.030 -1.480 1.00 0.00 C HETATM 7 C7 UNL 1 7.928 2.219 -2.856 1.00 0.00 C HETATM 8 C8 UNL 1 6.648 0.682 -1.501 1.00 0.00 C HETATM 9 C9 UNL 1 7.407 -0.140 -0.489 1.00 0.00 C HETATM 10 C10 UNL 1 6.362 -0.934 0.302 1.00 0.00 C HETATM 11 C11 UNL 1 5.190 -0.882 -0.613 1.00 0.00 C HETATM 12 C12 UNL 1 3.866 -1.240 -0.070 1.00 0.00 C HETATM 13 C13 UNL 1 3.895 -2.728 0.308 1.00 0.00 C HETATM 14 C14 UNL 1 2.546 -3.044 0.861 1.00 0.00 C HETATM 15 C15 UNL 1 1.511 -2.588 0.176 1.00 0.00 C HETATM 16 C16 UNL 1 0.146 -2.894 0.717 1.00 0.00 C HETATM 17 C17 UNL 1 -0.642 -1.616 0.976 1.00 0.00 C HETATM 18 O1 UNL 1 -1.906 -1.824 0.480 1.00 0.00 O HETATM 19 C18 UNL 1 -2.903 -1.779 1.416 1.00 0.00 C HETATM 20 O2 UNL 1 -3.551 -2.987 1.652 1.00 0.00 O HETATM 21 C19 UNL 1 -4.266 -2.948 2.845 1.00 0.00 C HETATM 22 C20 UNL 1 -3.370 -3.536 3.919 1.00 0.00 C HETATM 23 O3 UNL 1 -3.027 -4.868 3.593 1.00 0.00 O HETATM 24 C21 UNL 1 -4.663 -1.564 3.276 1.00 0.00 C HETATM 25 O4 UNL 1 -3.704 -1.030 4.129 1.00 0.00 O HETATM 26 C22 UNL 1 -4.922 -0.611 2.163 1.00 0.00 C HETATM 27 O5 UNL 1 -6.146 -0.801 1.551 1.00 0.00 O HETATM 28 C23 UNL 1 -7.042 0.231 1.646 1.00 0.00 C HETATM 29 O6 UNL 1 -7.461 0.589 0.374 1.00 0.00 O HETATM 30 C24 UNL 1 -8.359 1.646 0.381 1.00 0.00 C HETATM 31 C25 UNL 1 -9.492 1.384 -0.619 1.00 0.00 C HETATM 32 O7 UNL 1 -10.394 2.449 -0.613 1.00 0.00 O HETATM 33 C26 UNL 1 -8.918 1.950 1.727 1.00 0.00 C HETATM 34 O8 UNL 1 -8.145 2.911 2.418 1.00 0.00 O HETATM 35 C27 UNL 1 -9.244 0.756 2.562 1.00 0.00 C HETATM 36 O9 UNL 1 -9.131 1.139 3.918 1.00 0.00 O HETATM 37 C28 UNL 1 -8.287 -0.358 2.317 1.00 0.00 C HETATM 38 O10 UNL 1 -8.777 -1.337 1.458 1.00 0.00 O HETATM 39 C29 UNL 1 -3.843 -0.659 1.130 1.00 0.00 C HETATM 40 O11 UNL 1 -4.370 -0.668 -0.169 1.00 0.00 O HETATM 41 C30 UNL 1 -3.952 0.357 -0.970 1.00 0.00 C HETATM 42 O12 UNL 1 -4.974 1.311 -1.188 1.00 0.00 O HETATM 43 C31 UNL 1 -4.530 2.197 -2.199 1.00 0.00 C HETATM 44 C32 UNL 1 -5.402 3.411 -2.221 1.00 0.00 C HETATM 45 C33 UNL 1 -4.709 1.511 -3.563 1.00 0.00 C HETATM 46 O13 UNL 1 -6.044 1.691 -3.951 1.00 0.00 O HETATM 47 C34 UNL 1 -4.394 0.059 -3.426 1.00 0.00 C HETATM 48 O14 UNL 1 -5.522 -0.683 -3.068 1.00 0.00 O HETATM 49 C35 UNL 1 -3.385 -0.108 -2.278 1.00 0.00 C HETATM 50 O15 UNL 1 -3.152 -1.496 -2.226 1.00 0.00 O HETATM 51 C36 UNL 1 0.040 -0.476 0.259 1.00 0.00 C HETATM 52 C37 UNL 1 0.392 -0.924 -1.138 1.00 0.00 C HETATM 53 C38 UNL 1 1.614 -1.810 -1.088 1.00 0.00 C HETATM 54 C39 UNL 1 1.382 -2.859 -2.199 1.00 0.00 C HETATM 55 C40 UNL 1 2.908 -1.136 -1.269 1.00 0.00 C HETATM 56 C41 UNL 1 2.860 0.293 -1.750 1.00 0.00 C HETATM 57 C42 UNL 1 4.221 0.773 -2.105 1.00 0.00 C HETATM 58 C43 UNL 1 5.225 0.603 -1.014 1.00 0.00 C HETATM 59 C44 UNL 1 4.994 1.493 0.173 1.00 0.00 C HETATM 60 N1 UNL 1 8.165 0.764 0.310 1.00 0.00 N HETATM 61 C45 UNL 1 9.360 0.202 0.858 1.00 0.00 C HETATM 62 H1 UNL 1 12.215 0.282 1.521 1.00 0.00 H HETATM 63 H2 UNL 1 11.013 0.138 2.814 1.00 0.00 H HETATM 64 H3 UNL 1 11.826 1.715 2.640 1.00 0.00 H HETATM 65 H4 UNL 1 9.795 2.135 1.760 1.00 0.00 H HETATM 66 H5 UNL 1 11.458 2.747 0.146 1.00 0.00 H HETATM 67 H6 UNL 1 11.530 1.112 -0.554 1.00 0.00 H HETATM 68 H7 UNL 1 9.849 1.621 -1.965 1.00 0.00 H HETATM 69 H8 UNL 1 9.768 3.291 -1.241 1.00 0.00 H HETATM 70 H9 UNL 1 8.163 2.830 0.280 1.00 0.00 H HETATM 71 H10 UNL 1 6.583 2.884 -1.386 1.00 0.00 H HETATM 72 H11 UNL 1 8.608 3.067 -2.892 1.00 0.00 H HETATM 73 H12 UNL 1 8.314 1.267 -3.253 1.00 0.00 H HETATM 74 H13 UNL 1 7.073 2.485 -3.546 1.00 0.00 H HETATM 75 H14 UNL 1 6.704 0.172 -2.484 1.00 0.00 H HETATM 76 H15 UNL 1 8.091 -0.861 -0.980 1.00 0.00 H HETATM 77 H16 UNL 1 6.675 -2.004 0.405 1.00 0.00 H HETATM 78 H17 UNL 1 6.196 -0.537 1.301 1.00 0.00 H HETATM 79 H18 UNL 1 5.410 -1.462 -1.531 1.00 0.00 H HETATM 80 H19 UNL 1 3.526 -0.626 0.762 1.00 0.00 H HETATM 81 H20 UNL 1 4.708 -2.948 0.995 1.00 0.00 H HETATM 82 H21 UNL 1 4.002 -3.286 -0.640 1.00 0.00 H HETATM 83 H22 UNL 1 2.440 -3.613 1.770 1.00 0.00 H HETATM 84 H23 UNL 1 -0.350 -3.515 -0.067 1.00 0.00 H HETATM 85 H24 UNL 1 0.199 -3.509 1.613 1.00 0.00 H HETATM 86 H25 UNL 1 -0.634 -1.445 2.075 1.00 0.00 H HETATM 87 H26 UNL 1 -2.379 -1.548 2.395 1.00 0.00 H HETATM 88 H27 UNL 1 -5.158 -3.630 2.797 1.00 0.00 H HETATM 89 H28 UNL 1 -2.430 -2.994 4.038 1.00 0.00 H HETATM 90 H29 UNL 1 -3.856 -3.583 4.904 1.00 0.00 H HETATM 91 H30 UNL 1 -2.991 -4.954 2.590 1.00 0.00 H HETATM 92 H31 UNL 1 -5.576 -1.720 3.919 1.00 0.00 H HETATM 93 H32 UNL 1 -4.022 -0.115 4.358 1.00 0.00 H HETATM 94 H33 UNL 1 -4.957 0.433 2.588 1.00 0.00 H HETATM 95 H34 UNL 1 -6.684 1.114 2.166 1.00 0.00 H HETATM 96 H35 UNL 1 -7.821 2.540 0.007 1.00 0.00 H HETATM 97 H36 UNL 1 -9.101 1.296 -1.652 1.00 0.00 H HETATM 98 H37 UNL 1 -10.091 0.494 -0.293 1.00 0.00 H HETATM 99 H38 UNL 1 -11.101 2.271 -1.255 1.00 0.00 H HETATM 100 H39 UNL 1 -9.898 2.488 1.550 1.00 0.00 H HETATM 101 H40 UNL 1 -8.474 3.041 3.324 1.00 0.00 H HETATM 102 H41 UNL 1 -10.291 0.408 2.427 1.00 0.00 H HETATM 103 H42 UNL 1 -9.416 0.400 4.520 1.00 0.00 H HETATM 104 H43 UNL 1 -7.995 -0.899 3.256 1.00 0.00 H HETATM 105 H44 UNL 1 -8.424 -1.194 0.565 1.00 0.00 H HETATM 106 H45 UNL 1 -3.231 0.283 1.171 1.00 0.00 H HETATM 107 H46 UNL 1 -3.164 0.944 -0.425 1.00 0.00 H HETATM 108 H47 UNL 1 -3.494 2.477 -2.018 1.00 0.00 H HETATM 109 H48 UNL 1 -6.416 3.097 -2.586 1.00 0.00 H HETATM 110 H49 UNL 1 -5.047 4.156 -2.962 1.00 0.00 H HETATM 111 H50 UNL 1 -5.571 3.867 -1.219 1.00 0.00 H HETATM 112 H51 UNL 1 -4.065 2.051 -4.270 1.00 0.00 H HETATM 113 H52 UNL 1 -6.612 1.092 -3.428 1.00 0.00 H HETATM 114 H53 UNL 1 -3.941 -0.413 -4.309 1.00 0.00 H HETATM 115 H54 UNL 1 -5.519 -1.596 -3.432 1.00 0.00 H HETATM 116 H55 UNL 1 -2.414 0.368 -2.534 1.00 0.00 H HETATM 117 H56 UNL 1 -3.825 -1.930 -1.632 1.00 0.00 H HETATM 118 H57 UNL 1 0.948 -0.143 0.821 1.00 0.00 H HETATM 119 H58 UNL 1 -0.634 0.420 0.242 1.00 0.00 H HETATM 120 H59 UNL 1 0.464 -0.097 -1.855 1.00 0.00 H HETATM 121 H60 UNL 1 -0.491 -1.539 -1.483 1.00 0.00 H HETATM 122 H61 UNL 1 0.402 -3.292 -2.009 1.00 0.00 H HETATM 123 H62 UNL 1 2.208 -3.594 -2.189 1.00 0.00 H HETATM 124 H63 UNL 1 1.336 -2.281 -3.143 1.00 0.00 H HETATM 125 H64 UNL 1 3.467 -1.684 -2.091 1.00 0.00 H HETATM 126 H65 UNL 1 2.358 0.972 -1.063 1.00 0.00 H HETATM 127 H66 UNL 1 2.266 0.278 -2.703 1.00 0.00 H HETATM 128 H67 UNL 1 4.624 0.207 -2.997 1.00 0.00 H HETATM 129 H68 UNL 1 4.172 1.826 -2.455 1.00 0.00 H HETATM 130 H69 UNL 1 4.754 0.936 1.077 1.00 0.00 H HETATM 131 H70 UNL 1 5.880 2.129 0.348 1.00 0.00 H HETATM 132 H71 UNL 1 4.159 2.186 -0.037 1.00 0.00 H HETATM 133 H72 UNL 1 9.139 -0.426 1.743 1.00 0.00 H HETATM 134 H73 UNL 1 9.847 -0.470 0.120 1.00 0.00 H CONECT 1 2 62 63 64 CONECT 2 3 61 65 CONECT 3 4 66 67 CONECT 4 5 68 69 CONECT 5 6 60 70 CONECT 6 7 8 71 CONECT 7 72 73 74 CONECT 8 9 58 75 CONECT 9 10 60 76 CONECT 10 11 77 78 CONECT 11 12 58 79 CONECT 12 13 55 80 CONECT 13 14 81 82 CONECT 14 15 15 83 CONECT 15 16 53 CONECT 16 17 84 85 CONECT 17 18 51 86 CONECT 18 19 CONECT 19 20 39 87 CONECT 20 21 CONECT 21 22 24 88 CONECT 22 23 89 90 CONECT 23 91 CONECT 24 25 26 92 CONECT 25 93 CONECT 26 27 39 94 CONECT 27 28 CONECT 28 29 37 95 CONECT 29 30 CONECT 30 31 33 96 CONECT 31 32 97 98 CONECT 32 99 CONECT 33 34 35 100 CONECT 34 101 CONECT 35 36 37 102 CONECT 36 103 CONECT 37 38 104 CONECT 38 105 CONECT 39 40 106 CONECT 40 41 CONECT 41 42 49 107 CONECT 42 43 CONECT 43 44 45 108 CONECT 44 109 110 111 CONECT 45 46 47 112 CONECT 46 113 CONECT 47 48 49 114 CONECT 48 115 CONECT 49 50 116 CONECT 50 117 CONECT 51 52 118 119 CONECT 52 53 120 121 CONECT 53 54 55 CONECT 54 122 123 124 CONECT 55 56 125 CONECT 56 57 126 127 CONECT 57 58 128 129 CONECT 58 59 CONECT 59 130 131 132 CONECT 60 61 CONECT 61 133 134 END