COMPND HMDB0288569 HETATM 1 C1 UNL 1 2.270 -0.050 6.113 1.00 0.00 C HETATM 2 C2 UNL 1 0.835 -0.053 5.579 1.00 0.00 C HETATM 3 C3 UNL 1 -0.116 0.464 6.548 1.00 0.00 C HETATM 4 C4 UNL 1 -0.906 1.487 6.408 1.00 0.00 C HETATM 5 C5 UNL 1 -0.861 2.257 5.100 1.00 0.00 C HETATM 6 C6 UNL 1 -2.205 2.108 4.461 1.00 0.00 C HETATM 7 C7 UNL 1 -3.040 3.040 4.165 1.00 0.00 C HETATM 8 C8 UNL 1 -2.746 4.476 4.440 1.00 0.00 C HETATM 9 C9 UNL 1 -3.751 4.998 5.392 1.00 0.00 C HETATM 10 C10 UNL 1 -4.611 5.883 5.075 1.00 0.00 C HETATM 11 C11 UNL 1 -4.821 6.554 3.835 1.00 0.00 C HETATM 12 C12 UNL 1 -4.052 6.535 2.661 1.00 0.00 C HETATM 13 C13 UNL 1 -4.396 5.948 1.525 1.00 0.00 C HETATM 14 C14 UNL 1 -5.640 5.236 1.416 1.00 0.00 C HETATM 15 C15 UNL 1 -5.990 4.621 0.319 1.00 0.00 C HETATM 16 C16 UNL 1 -5.232 4.555 -0.898 1.00 0.00 C HETATM 17 O1 UNL 1 -5.964 3.856 -1.884 1.00 0.00 O HETATM 18 C17 UNL 1 -3.906 3.809 -0.800 1.00 0.00 C HETATM 19 C18 UNL 1 -3.249 3.781 -2.116 1.00 0.00 C HETATM 20 C19 UNL 1 -2.781 2.704 -2.685 1.00 0.00 C HETATM 21 C20 UNL 1 -2.836 1.389 -2.076 1.00 0.00 C HETATM 22 C21 UNL 1 -3.596 0.329 -2.803 1.00 0.00 C HETATM 23 C22 UNL 1 -3.434 -0.967 -1.996 1.00 0.00 C HETATM 24 O2 UNL 1 -3.923 -1.999 -2.471 1.00 0.00 O HETATM 25 O3 UNL 1 -2.765 -0.922 -0.818 1.00 0.00 O HETATM 26 C23 UNL 1 -2.472 -1.911 0.050 1.00 0.00 C HETATM 27 C24 UNL 1 -1.532 -3.003 -0.480 1.00 0.00 C HETATM 28 C25 UNL 1 -0.243 -2.356 -0.918 1.00 0.00 C HETATM 29 O4 UNL 1 -0.377 -1.396 -1.893 1.00 0.00 O HETATM 30 P1 UNL 1 1.156 -0.756 -2.217 1.00 0.00 P HETATM 31 O5 UNL 1 1.792 -1.357 -3.437 1.00 0.00 O HETATM 32 O6 UNL 1 2.178 -1.030 -0.870 1.00 0.00 O1- HETATM 33 O7 UNL 1 1.035 0.928 -2.426 1.00 0.00 O HETATM 34 C26 UNL 1 2.273 1.508 -2.214 1.00 0.00 C HETATM 35 C27 UNL 1 2.251 2.983 -2.383 1.00 0.00 C HETATM 36 N1 UNL 1 1.383 3.713 -1.519 1.00 0.00 N1+ HETATM 37 C28 UNL 1 0.434 4.484 -2.341 1.00 0.00 C HETATM 38 C29 UNL 1 2.132 4.694 -0.726 1.00 0.00 C HETATM 39 C30 UNL 1 0.615 2.932 -0.594 1.00 0.00 C HETATM 40 O8 UNL 1 -2.219 -3.684 -1.502 1.00 0.00 O HETATM 41 C31 UNL 1 -2.505 -5.008 -1.271 1.00 0.00 C HETATM 42 O9 UNL 1 -2.083 -5.485 -0.135 1.00 0.00 O HETATM 43 C32 UNL 1 -3.220 -5.954 -2.122 1.00 0.00 C HETATM 44 C33 UNL 1 -2.170 -6.842 -2.835 1.00 0.00 C HETATM 45 C34 UNL 1 -1.315 -7.334 -1.744 1.00 0.00 C HETATM 46 C35 UNL 1 -0.015 -7.174 -1.763 1.00 0.00 C HETATM 47 C36 UNL 1 0.652 -6.481 -2.937 1.00 0.00 C HETATM 48 C37 UNL 1 1.575 -7.527 -3.435 1.00 0.00 C HETATM 49 C38 UNL 1 2.813 -7.375 -3.642 1.00 0.00 C HETATM 50 C39 UNL 1 3.672 -6.252 -3.504 1.00 0.00 C HETATM 51 C40 UNL 1 3.304 -4.921 -3.149 1.00 0.00 C HETATM 52 C41 UNL 1 3.738 -4.251 -2.142 1.00 0.00 C HETATM 53 C42 UNL 1 4.718 -4.684 -1.093 1.00 0.00 C HETATM 54 C43 UNL 1 4.032 -4.417 0.199 1.00 0.00 C HETATM 55 C44 UNL 1 4.578 -3.571 1.053 1.00 0.00 C HETATM 56 C45 UNL 1 5.867 -2.911 0.717 1.00 0.00 C HETATM 57 C46 UNL 1 5.793 -1.460 0.544 1.00 0.00 C HETATM 58 C47 UNL 1 6.490 -0.571 1.197 1.00 0.00 C HETATM 59 C48 UNL 1 7.472 -0.832 2.218 1.00 0.00 C HETATM 60 C49 UNL 1 7.314 -0.305 3.561 1.00 0.00 C HETATM 61 C50 UNL 1 6.353 0.409 4.055 1.00 0.00 C HETATM 62 C51 UNL 1 5.161 0.855 3.346 1.00 0.00 C HETATM 63 C52 UNL 1 5.060 2.371 3.225 1.00 0.00 C HETATM 64 H1 UNL 1 2.281 -0.636 7.082 1.00 0.00 H HETATM 65 H2 UNL 1 2.842 -0.684 5.408 1.00 0.00 H HETATM 66 H3 UNL 1 2.640 0.956 6.272 1.00 0.00 H HETATM 67 H4 UNL 1 0.829 0.289 4.564 1.00 0.00 H HETATM 68 H5 UNL 1 0.610 -1.180 5.515 1.00 0.00 H HETATM 69 H6 UNL 1 -0.169 -0.079 7.514 1.00 0.00 H HETATM 70 H7 UNL 1 -1.582 1.795 7.191 1.00 0.00 H HETATM 71 H8 UNL 1 -0.117 1.861 4.416 1.00 0.00 H HETATM 72 H9 UNL 1 -0.564 3.280 5.335 1.00 0.00 H HETATM 73 H10 UNL 1 -2.517 1.051 4.208 1.00 0.00 H HETATM 74 H11 UNL 1 -4.008 2.758 3.689 1.00 0.00 H HETATM 75 H12 UNL 1 -2.558 5.047 3.538 1.00 0.00 H HETATM 76 H13 UNL 1 -1.790 4.519 5.007 1.00 0.00 H HETATM 77 H14 UNL 1 -3.762 4.603 6.435 1.00 0.00 H HETATM 78 H15 UNL 1 -5.337 6.200 5.910 1.00 0.00 H HETATM 79 H16 UNL 1 -4.785 7.709 4.158 1.00 0.00 H HETATM 80 H17 UNL 1 -5.961 6.583 3.563 1.00 0.00 H HETATM 81 H18 UNL 1 -3.079 7.061 2.617 1.00 0.00 H HETATM 82 H19 UNL 1 -3.746 6.061 0.648 1.00 0.00 H HETATM 83 H20 UNL 1 -6.327 5.200 2.298 1.00 0.00 H HETATM 84 H21 UNL 1 -6.974 4.107 0.352 1.00 0.00 H HETATM 85 H22 UNL 1 -5.059 5.567 -1.366 1.00 0.00 H HETATM 86 H23 UNL 1 -6.772 3.459 -1.523 1.00 0.00 H HETATM 87 H24 UNL 1 -3.237 4.246 -0.087 1.00 0.00 H HETATM 88 H25 UNL 1 -4.169 2.767 -0.449 1.00 0.00 H HETATM 89 H26 UNL 1 -3.155 4.743 -2.634 1.00 0.00 H HETATM 90 H27 UNL 1 -2.310 2.788 -3.707 1.00 0.00 H HETATM 91 H28 UNL 1 -1.742 0.965 -2.093 1.00 0.00 H HETATM 92 H29 UNL 1 -3.022 1.366 -0.974 1.00 0.00 H HETATM 93 H30 UNL 1 -4.664 0.535 -2.898 1.00 0.00 H HETATM 94 H31 UNL 1 -3.185 0.101 -3.799 1.00 0.00 H HETATM 95 H32 UNL 1 -2.003 -1.593 1.006 1.00 0.00 H HETATM 96 H33 UNL 1 -3.377 -2.512 0.399 1.00 0.00 H HETATM 97 H34 UNL 1 -1.313 -3.669 0.387 1.00 0.00 H HETATM 98 H35 UNL 1 0.228 -1.883 -0.012 1.00 0.00 H HETATM 99 H36 UNL 1 0.398 -3.170 -1.328 1.00 0.00 H HETATM 100 H37 UNL 1 2.728 1.174 -1.259 1.00 0.00 H HETATM 101 H38 UNL 1 2.964 1.110 -3.016 1.00 0.00 H HETATM 102 H39 UNL 1 2.005 3.200 -3.464 1.00 0.00 H HETATM 103 H40 UNL 1 3.298 3.368 -2.262 1.00 0.00 H HETATM 104 H41 UNL 1 -0.361 4.926 -1.736 1.00 0.00 H HETATM 105 H42 UNL 1 -0.032 3.767 -3.033 1.00 0.00 H HETATM 106 H43 UNL 1 0.970 5.242 -2.936 1.00 0.00 H HETATM 107 H44 UNL 1 1.452 5.095 0.061 1.00 0.00 H HETATM 108 H45 UNL 1 2.531 5.520 -1.366 1.00 0.00 H HETATM 109 H46 UNL 1 2.982 4.159 -0.273 1.00 0.00 H HETATM 110 H47 UNL 1 1.156 2.062 -0.216 1.00 0.00 H HETATM 111 H48 UNL 1 0.358 3.586 0.284 1.00 0.00 H HETATM 112 H49 UNL 1 -0.314 2.578 -1.092 1.00 0.00 H HETATM 113 H50 UNL 1 -3.845 -5.430 -2.896 1.00 0.00 H HETATM 114 H51 UNL 1 -3.891 -6.642 -1.534 1.00 0.00 H HETATM 115 H52 UNL 1 -2.774 -7.695 -3.271 1.00 0.00 H HETATM 116 H53 UNL 1 -1.759 -6.277 -3.634 1.00 0.00 H HETATM 117 H54 UNL 1 -1.819 -7.852 -0.898 1.00 0.00 H HETATM 118 H55 UNL 1 0.565 -7.545 -0.937 1.00 0.00 H HETATM 119 H56 UNL 1 1.138 -5.562 -2.562 1.00 0.00 H HETATM 120 H57 UNL 1 -0.013 -6.179 -3.733 1.00 0.00 H HETATM 121 H58 UNL 1 1.065 -8.516 -3.629 1.00 0.00 H HETATM 122 H59 UNL 1 3.336 -8.333 -4.011 1.00 0.00 H HETATM 123 H60 UNL 1 4.276 -6.200 -4.534 1.00 0.00 H HETATM 124 H61 UNL 1 4.582 -6.530 -2.851 1.00 0.00 H HETATM 125 H62 UNL 1 2.582 -4.397 -3.840 1.00 0.00 H HETATM 126 H63 UNL 1 3.362 -3.221 -1.996 1.00 0.00 H HETATM 127 H64 UNL 1 5.663 -4.188 -1.212 1.00 0.00 H HETATM 128 H65 UNL 1 4.814 -5.802 -1.142 1.00 0.00 H HETATM 129 H66 UNL 1 3.098 -4.926 0.405 1.00 0.00 H HETATM 130 H67 UNL 1 4.060 -3.379 1.997 1.00 0.00 H HETATM 131 H68 UNL 1 6.446 -3.089 1.727 1.00 0.00 H HETATM 132 H69 UNL 1 6.531 -3.430 0.030 1.00 0.00 H HETATM 133 H70 UNL 1 5.083 -1.022 -0.212 1.00 0.00 H HETATM 134 H71 UNL 1 6.346 0.525 0.928 1.00 0.00 H HETATM 135 H72 UNL 1 8.505 -0.451 1.814 1.00 0.00 H HETATM 136 H73 UNL 1 7.698 -1.915 2.296 1.00 0.00 H HETATM 137 H74 UNL 1 8.134 -0.528 4.317 1.00 0.00 H HETATM 138 H75 UNL 1 6.441 0.727 5.150 1.00 0.00 H HETATM 139 H76 UNL 1 4.771 0.290 2.517 1.00 0.00 H HETATM 140 H77 UNL 1 4.305 0.665 4.145 1.00 0.00 H HETATM 141 H78 UNL 1 4.004 2.610 2.906 1.00 0.00 H HETATM 142 H79 UNL 1 5.710 2.782 2.451 1.00 0.00 H HETATM 143 H80 UNL 1 5.196 2.790 4.226 1.00 0.00 H CONECT 1 2 64 65 66 CONECT 2 3 67 68 CONECT 3 4 4 69 CONECT 4 5 70 CONECT 5 6 71 72 CONECT 6 7 7 73 CONECT 7 8 74 CONECT 8 9 75 76 CONECT 9 10 10 77 CONECT 10 11 78 CONECT 11 12 79 80 CONECT 12 13 13 81 CONECT 13 14 82 CONECT 14 15 15 83 CONECT 15 16 84 CONECT 16 17 18 85 CONECT 17 86 CONECT 18 19 87 88 CONECT 19 20 20 89 CONECT 20 21 90 CONECT 21 22 91 92 CONECT 22 23 93 94 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 95 96 CONECT 27 28 40 97 CONECT 28 29 98 99 CONECT 29 30 CONECT 30 31 31 32 33 CONECT 33 34 CONECT 34 35 100 101 CONECT 35 36 102 103 CONECT 36 37 38 39 CONECT 37 104 105 106 CONECT 38 107 108 109 CONECT 39 110 111 112 CONECT 40 41 CONECT 41 42 42 43 CONECT 43 44 113 114 CONECT 44 45 115 116 CONECT 45 46 46 117 CONECT 46 47 118 CONECT 47 48 119 120 CONECT 48 49 49 121 CONECT 49 50 122 CONECT 50 51 123 124 CONECT 51 52 52 125 CONECT 52 53 126 CONECT 53 54 127 128 CONECT 54 55 55 129 CONECT 55 56 130 CONECT 56 57 131 132 CONECT 57 58 58 133 CONECT 58 59 134 CONECT 59 60 135 136 CONECT 60 61 61 137 CONECT 61 62 138 CONECT 62 63 139 140 CONECT 63 141 142 143 END