COMPND HMDB0008363 HETATM 1 C1 UNL 1 3.944 9.975 -2.827 1.00 0.00 C HETATM 2 C2 UNL 1 2.715 9.724 -1.938 1.00 0.00 C HETATM 3 C3 UNL 1 2.896 8.358 -1.367 1.00 0.00 C HETATM 4 C4 UNL 1 1.797 7.891 -0.452 1.00 0.00 C HETATM 5 C5 UNL 1 0.465 7.883 -1.135 1.00 0.00 C HETATM 6 C6 UNL 1 -0.662 7.384 -0.349 1.00 0.00 C HETATM 7 C7 UNL 1 -1.015 8.085 0.937 1.00 0.00 C HETATM 8 C8 UNL 1 -2.190 7.272 1.562 1.00 0.00 C HETATM 9 C9 UNL 1 -2.666 7.784 2.816 1.00 0.00 C HETATM 10 C10 UNL 1 -2.615 7.126 3.942 1.00 0.00 C HETATM 11 C11 UNL 1 -2.084 5.803 4.109 1.00 0.00 C HETATM 12 C12 UNL 1 -2.911 4.748 4.691 1.00 0.00 C HETATM 13 C13 UNL 1 -3.224 3.619 4.040 1.00 0.00 C HETATM 14 C14 UNL 1 -2.779 3.367 2.709 1.00 0.00 C HETATM 15 C15 UNL 1 -1.808 2.389 2.311 1.00 0.00 C HETATM 16 C16 UNL 1 -1.103 1.540 2.971 1.00 0.00 C HETATM 17 C17 UNL 1 -1.147 1.351 4.430 1.00 0.00 C HETATM 18 C18 UNL 1 0.123 1.787 5.100 1.00 0.00 C HETATM 19 C19 UNL 1 1.332 1.225 4.487 1.00 0.00 C HETATM 20 C20 UNL 1 1.569 -0.174 4.381 1.00 0.00 C HETATM 21 O1 UNL 1 2.270 -0.562 3.362 1.00 0.00 O HETATM 22 O2 UNL 1 1.174 -1.242 5.212 1.00 0.00 O HETATM 23 C21 UNL 1 1.639 -2.561 4.743 1.00 0.00 C HETATM 24 C22 UNL 1 0.878 -2.854 3.485 1.00 0.00 C HETATM 25 C23 UNL 1 -0.516 -3.409 3.989 1.00 0.00 C HETATM 26 O3 UNL 1 -0.290 -4.550 4.690 1.00 0.00 O HETATM 27 P1 UNL 1 -1.700 -5.208 5.300 1.00 0.00 P HETATM 28 O4 UNL 1 -2.902 -4.344 4.992 1.00 0.00 O HETATM 29 O5 UNL 1 -1.642 -5.290 7.012 1.00 0.00 O1- HETATM 30 O6 UNL 1 -2.000 -6.750 4.673 1.00 0.00 O HETATM 31 C24 UNL 1 -2.523 -6.661 3.385 1.00 0.00 C HETATM 32 C25 UNL 1 -2.804 -8.012 2.813 1.00 0.00 C HETATM 33 N1 UNL 1 -1.633 -8.845 2.724 1.00 0.00 N1+ HETATM 34 C26 UNL 1 -0.590 -8.246 1.926 1.00 0.00 C HETATM 35 C27 UNL 1 -1.115 -9.202 4.014 1.00 0.00 C HETATM 36 C28 UNL 1 -2.026 -10.086 2.046 1.00 0.00 C HETATM 37 O7 UNL 1 1.426 -3.845 2.664 1.00 0.00 O HETATM 38 C29 UNL 1 1.448 -3.638 1.260 1.00 0.00 C HETATM 39 O8 UNL 1 0.925 -2.574 0.895 1.00 0.00 O HETATM 40 C30 UNL 1 2.064 -4.649 0.386 1.00 0.00 C HETATM 41 C31 UNL 1 1.828 -4.353 -1.113 1.00 0.00 C HETATM 42 C32 UNL 1 2.550 -5.381 -1.902 1.00 0.00 C HETATM 43 C33 UNL 1 2.514 -5.401 -3.366 1.00 0.00 C HETATM 44 C34 UNL 1 1.285 -5.617 -4.117 1.00 0.00 C HETATM 45 C35 UNL 1 0.154 -4.695 -4.132 1.00 0.00 C HETATM 46 C36 UNL 1 0.471 -3.314 -4.678 1.00 0.00 C HETATM 47 C37 UNL 1 -0.820 -2.521 -4.703 1.00 0.00 C HETATM 48 C38 UNL 1 -0.581 -1.113 -5.310 1.00 0.00 C HETATM 49 C39 UNL 1 -1.890 -0.390 -5.339 1.00 0.00 C HETATM 50 C40 UNL 1 -1.969 0.953 -5.926 1.00 0.00 C HETATM 51 C41 UNL 1 -1.267 2.118 -5.362 1.00 0.00 C HETATM 52 C42 UNL 1 0.215 2.102 -5.273 1.00 0.00 C HETATM 53 C43 UNL 1 0.650 3.481 -4.740 1.00 0.00 C HETATM 54 H1 UNL 1 3.644 10.410 -3.780 1.00 0.00 H HETATM 55 H2 UNL 1 4.583 9.077 -2.918 1.00 0.00 H HETATM 56 H3 UNL 1 4.598 10.733 -2.303 1.00 0.00 H HETATM 57 H4 UNL 1 1.837 9.750 -2.661 1.00 0.00 H HETATM 58 H5 UNL 1 2.554 10.533 -1.231 1.00 0.00 H HETATM 59 H6 UNL 1 2.939 7.636 -2.244 1.00 0.00 H HETATM 60 H7 UNL 1 3.910 8.226 -0.907 1.00 0.00 H HETATM 61 H8 UNL 1 1.760 8.635 0.378 1.00 0.00 H HETATM 62 H9 UNL 1 2.115 6.914 -0.054 1.00 0.00 H HETATM 63 H10 UNL 1 0.582 7.205 -2.034 1.00 0.00 H HETATM 64 H11 UNL 1 0.313 8.892 -1.580 1.00 0.00 H HETATM 65 H12 UNL 1 -0.543 6.290 -0.087 1.00 0.00 H HETATM 66 H13 UNL 1 -1.560 7.373 -1.038 1.00 0.00 H HETATM 67 H14 UNL 1 -1.439 9.071 0.679 1.00 0.00 H HETATM 68 H15 UNL 1 -0.207 8.213 1.643 1.00 0.00 H HETATM 69 H16 UNL 1 -1.886 6.244 1.463 1.00 0.00 H HETATM 70 H17 UNL 1 -3.067 7.373 0.832 1.00 0.00 H HETATM 71 H18 UNL 1 -3.100 8.818 2.796 1.00 0.00 H HETATM 72 H19 UNL 1 -3.018 7.623 4.864 1.00 0.00 H HETATM 73 H20 UNL 1 -1.256 5.943 4.933 1.00 0.00 H HETATM 74 H21 UNL 1 -1.435 5.430 3.284 1.00 0.00 H HETATM 75 H22 UNL 1 -3.321 4.854 5.730 1.00 0.00 H HETATM 76 H23 UNL 1 -3.865 2.926 4.581 1.00 0.00 H HETATM 77 H24 UNL 1 -3.722 3.085 2.032 1.00 0.00 H HETATM 78 H25 UNL 1 -2.549 4.346 2.192 1.00 0.00 H HETATM 79 H26 UNL 1 -1.612 2.347 1.184 1.00 0.00 H HETATM 80 H27 UNL 1 -0.397 0.881 2.400 1.00 0.00 H HETATM 81 H28 UNL 1 -1.126 0.208 4.559 1.00 0.00 H HETATM 82 H29 UNL 1 -2.048 1.638 4.941 1.00 0.00 H HETATM 83 H30 UNL 1 0.133 1.510 6.189 1.00 0.00 H HETATM 84 H31 UNL 1 0.217 2.910 5.114 1.00 0.00 H HETATM 85 H32 UNL 1 2.211 1.652 5.108 1.00 0.00 H HETATM 86 H33 UNL 1 1.531 1.774 3.497 1.00 0.00 H HETATM 87 H34 UNL 1 2.714 -2.498 4.659 1.00 0.00 H HETATM 88 H35 UNL 1 1.333 -3.221 5.582 1.00 0.00 H HETATM 89 H36 UNL 1 0.605 -1.999 2.932 1.00 0.00 H HETATM 90 H37 UNL 1 -1.152 -3.541 3.129 1.00 0.00 H HETATM 91 H38 UNL 1 -0.900 -2.622 4.646 1.00 0.00 H HETATM 92 H39 UNL 1 -1.921 -5.996 2.769 1.00 0.00 H HETATM 93 H40 UNL 1 -3.530 -6.142 3.469 1.00 0.00 H HETATM 94 H41 UNL 1 -3.296 -7.942 1.830 1.00 0.00 H HETATM 95 H42 UNL 1 -3.525 -8.538 3.488 1.00 0.00 H HETATM 96 H43 UNL 1 0.216 -8.955 1.677 1.00 0.00 H HETATM 97 H44 UNL 1 -0.129 -7.406 2.500 1.00 0.00 H HETATM 98 H45 UNL 1 -0.962 -7.852 0.967 1.00 0.00 H HETATM 99 H46 UNL 1 -0.323 -8.442 4.291 1.00 0.00 H HETATM 100 H47 UNL 1 -0.655 -10.207 4.076 1.00 0.00 H HETATM 101 H48 UNL 1 -1.875 -9.184 4.829 1.00 0.00 H HETATM 102 H49 UNL 1 -1.834 -9.966 0.968 1.00 0.00 H HETATM 103 H50 UNL 1 -3.077 -10.361 2.268 1.00 0.00 H HETATM 104 H51 UNL 1 -1.303 -10.856 2.415 1.00 0.00 H HETATM 105 H52 UNL 1 3.132 -4.753 0.601 1.00 0.00 H HETATM 106 H53 UNL 1 1.577 -5.620 0.559 1.00 0.00 H HETATM 107 H54 UNL 1 0.740 -4.340 -1.305 1.00 0.00 H HETATM 108 H55 UNL 1 2.226 -3.351 -1.353 1.00 0.00 H HETATM 109 H56 UNL 1 2.190 -6.431 -1.566 1.00 0.00 H HETATM 110 H57 UNL 1 3.643 -5.440 -1.587 1.00 0.00 H HETATM 111 H58 UNL 1 2.951 -4.399 -3.718 1.00 0.00 H HETATM 112 H59 UNL 1 3.321 -6.134 -3.727 1.00 0.00 H HETATM 113 H60 UNL 1 0.841 -6.631 -3.754 1.00 0.00 H HETATM 114 H61 UNL 1 1.546 -5.883 -5.195 1.00 0.00 H HETATM 115 H62 UNL 1 -0.580 -5.107 -4.924 1.00 0.00 H HETATM 116 H63 UNL 1 -0.450 -4.575 -3.242 1.00 0.00 H HETATM 117 H64 UNL 1 1.189 -2.765 -4.027 1.00 0.00 H HETATM 118 H65 UNL 1 0.828 -3.389 -5.729 1.00 0.00 H HETATM 119 H66 UNL 1 -1.589 -2.971 -5.344 1.00 0.00 H HETATM 120 H67 UNL 1 -1.256 -2.348 -3.706 1.00 0.00 H HETATM 121 H68 UNL 1 -0.264 -1.286 -6.386 1.00 0.00 H HETATM 122 H69 UNL 1 0.207 -0.615 -4.786 1.00 0.00 H HETATM 123 H70 UNL 1 -2.705 -1.069 -5.762 1.00 0.00 H HETATM 124 H71 UNL 1 -2.198 -0.291 -4.257 1.00 0.00 H HETATM 125 H72 UNL 1 -1.644 0.834 -7.019 1.00 0.00 H HETATM 126 H73 UNL 1 -3.075 1.246 -6.077 1.00 0.00 H HETATM 127 H74 UNL 1 -1.623 2.256 -4.276 1.00 0.00 H HETATM 128 H75 UNL 1 -1.564 3.076 -5.894 1.00 0.00 H HETATM 129 H76 UNL 1 0.633 1.412 -4.510 1.00 0.00 H HETATM 130 H77 UNL 1 0.627 1.957 -6.294 1.00 0.00 H HETATM 131 H78 UNL 1 0.708 3.448 -3.661 1.00 0.00 H HETATM 132 H79 UNL 1 -0.056 4.252 -5.092 1.00 0.00 H HETATM 133 H80 UNL 1 1.648 3.687 -5.179 1.00 0.00 H CONECT 1 2 54 55 56 CONECT 2 3 57 58 CONECT 3 4 59 60 CONECT 4 5 61 62 CONECT 5 6 63 64 CONECT 6 7 65 66 CONECT 7 8 67 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 87 88 CONECT 24 25 37 89 CONECT 25 26 90 91 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 30 31 CONECT 31 32 92 93 CONECT 32 33 94 95 CONECT 33 34 35 36 CONECT 34 96 97 98 CONECT 35 99 100 101 CONECT 36 102 103 104 CONECT 37 38 CONECT 38 39 39 40 CONECT 40 41 105 106 CONECT 41 42 107 108 CONECT 42 43 109 110 CONECT 43 44 111 112 CONECT 44 45 113 114 CONECT 45 46 115 116 CONECT 46 47 117 118 CONECT 47 48 119 120 CONECT 48 49 121 122 CONECT 49 50 123 124 CONECT 50 51 125 126 CONECT 51 52 127 128 CONECT 52 53 129 130 CONECT 53 131 132 133 END