COMPND HMDB0008395 HETATM 1 C1 UNL 1 2.404 11.841 -1.626 1.00 0.00 C HETATM 2 C2 UNL 1 3.251 10.983 -0.711 1.00 0.00 C HETATM 3 C3 UNL 1 3.587 9.717 -1.459 1.00 0.00 C HETATM 4 C4 UNL 1 4.447 8.784 -0.625 1.00 0.00 C HETATM 5 C5 UNL 1 3.826 8.356 0.611 1.00 0.00 C HETATM 6 C6 UNL 1 3.571 7.106 0.939 1.00 0.00 C HETATM 7 C7 UNL 1 3.916 5.999 0.029 1.00 0.00 C HETATM 8 C8 UNL 1 2.636 5.245 -0.314 1.00 0.00 C HETATM 9 C9 UNL 1 2.057 4.674 0.945 1.00 0.00 C HETATM 10 C10 UNL 1 0.788 3.879 0.618 1.00 0.00 C HETATM 11 C11 UNL 1 0.194 3.252 1.870 1.00 0.00 C HETATM 12 C12 UNL 1 -1.007 2.475 1.419 1.00 0.00 C HETATM 13 C13 UNL 1 -1.714 1.736 2.538 1.00 0.00 C HETATM 14 C14 UNL 1 -2.853 0.983 1.902 1.00 0.00 C HETATM 15 O1 UNL 1 -3.889 1.566 1.507 1.00 0.00 O HETATM 16 O2 UNL 1 -2.804 -0.410 1.717 1.00 0.00 O HETATM 17 C15 UNL 1 -3.883 -1.077 1.103 1.00 0.00 C HETATM 18 C16 UNL 1 -4.415 -2.189 1.905 1.00 0.00 C HETATM 19 O3 UNL 1 -3.386 -3.192 2.120 1.00 0.00 O HETATM 20 C17 UNL 1 -3.739 -4.327 2.803 1.00 0.00 C HETATM 21 O4 UNL 1 -4.976 -4.361 3.182 1.00 0.00 O HETATM 22 C18 UNL 1 -2.941 -5.491 3.158 1.00 0.00 C HETATM 23 C19 UNL 1 -2.732 -6.432 2.006 1.00 0.00 C HETATM 24 C20 UNL 1 -1.821 -6.015 0.914 1.00 0.00 C HETATM 25 C21 UNL 1 -0.372 -6.075 1.133 1.00 0.00 C HETATM 26 C22 UNL 1 0.339 -5.374 2.204 1.00 0.00 C HETATM 27 C23 UNL 1 1.854 -5.743 2.117 1.00 0.00 C HETATM 28 C24 UNL 1 2.506 -5.365 0.888 1.00 0.00 C HETATM 29 C25 UNL 1 3.578 -4.587 0.873 1.00 0.00 C HETATM 30 C26 UNL 1 4.219 -4.030 2.087 1.00 0.00 C HETATM 31 C27 UNL 1 4.215 -2.563 1.992 1.00 0.00 C HETATM 32 C28 UNL 1 3.599 -1.746 2.800 1.00 0.00 C HETATM 33 C29 UNL 1 2.829 -2.206 3.907 1.00 0.00 C HETATM 34 C30 UNL 1 1.382 -2.004 3.906 1.00 0.00 C HETATM 35 C31 UNL 1 0.608 -1.509 2.999 1.00 0.00 C HETATM 36 C32 UNL 1 1.016 -1.007 1.692 1.00 0.00 C HETATM 37 C33 UNL 1 0.394 -1.796 0.532 1.00 0.00 C HETATM 38 C34 UNL 1 0.824 -1.229 -0.795 1.00 0.00 C HETATM 39 C35 UNL 1 2.292 -1.238 -1.042 1.00 0.00 C HETATM 40 C36 UNL 1 2.497 -0.621 -2.435 1.00 0.00 C HETATM 41 C37 UNL 1 -3.485 -1.636 -0.273 1.00 0.00 C HETATM 42 O5 UNL 1 -4.641 -2.250 -0.795 1.00 0.00 O HETATM 43 P1 UNL 1 -4.262 -2.858 -2.333 1.00 0.00 P HETATM 44 O6 UNL 1 -5.544 -3.399 -2.959 1.00 0.00 O HETATM 45 O7 UNL 1 -3.154 -4.113 -2.159 1.00 0.00 O1- HETATM 46 O8 UNL 1 -3.632 -1.626 -3.321 1.00 0.00 O HETATM 47 C38 UNL 1 -2.775 -2.235 -4.242 1.00 0.00 C HETATM 48 C39 UNL 1 -2.160 -1.210 -5.175 1.00 0.00 C HETATM 49 N1 UNL 1 -1.278 -1.803 -6.129 1.00 0.00 N1+ HETATM 50 C40 UNL 1 -1.960 -2.604 -7.127 1.00 0.00 C HETATM 51 C41 UNL 1 -0.641 -0.708 -6.867 1.00 0.00 C HETATM 52 C42 UNL 1 -0.218 -2.568 -5.540 1.00 0.00 C HETATM 53 H1 UNL 1 3.030 12.061 -2.539 1.00 0.00 H HETATM 54 H2 UNL 1 2.087 12.787 -1.140 1.00 0.00 H HETATM 55 H3 UNL 1 1.526 11.279 -1.993 1.00 0.00 H HETATM 56 H4 UNL 1 4.193 11.571 -0.534 1.00 0.00 H HETATM 57 H5 UNL 1 2.732 10.820 0.235 1.00 0.00 H HETATM 58 H6 UNL 1 2.677 9.221 -1.831 1.00 0.00 H HETATM 59 H7 UNL 1 4.176 10.003 -2.354 1.00 0.00 H HETATM 60 H8 UNL 1 4.849 8.044 -1.306 1.00 0.00 H HETATM 61 H9 UNL 1 5.351 9.420 -0.331 1.00 0.00 H HETATM 62 H10 UNL 1 3.529 9.126 1.365 1.00 0.00 H HETATM 63 H11 UNL 1 3.089 6.884 1.926 1.00 0.00 H HETATM 64 H12 UNL 1 4.488 6.258 -0.853 1.00 0.00 H HETATM 65 H13 UNL 1 4.530 5.234 0.593 1.00 0.00 H HETATM 66 H14 UNL 1 2.774 4.452 -1.045 1.00 0.00 H HETATM 67 H15 UNL 1 1.864 5.952 -0.723 1.00 0.00 H HETATM 68 H16 UNL 1 1.707 5.449 1.676 1.00 0.00 H HETATM 69 H17 UNL 1 2.774 4.042 1.506 1.00 0.00 H HETATM 70 H18 UNL 1 1.065 3.102 -0.097 1.00 0.00 H HETATM 71 H19 UNL 1 0.017 4.569 0.199 1.00 0.00 H HETATM 72 H20 UNL 1 0.924 2.613 2.394 1.00 0.00 H HETATM 73 H21 UNL 1 -0.136 4.081 2.547 1.00 0.00 H HETATM 74 H22 UNL 1 -0.756 1.784 0.612 1.00 0.00 H HETATM 75 H23 UNL 1 -1.770 3.192 1.022 1.00 0.00 H HETATM 76 H24 UNL 1 -1.073 1.070 3.116 1.00 0.00 H HETATM 77 H25 UNL 1 -2.198 2.445 3.253 1.00 0.00 H HETATM 78 H26 UNL 1 -4.688 -0.323 0.836 1.00 0.00 H HETATM 79 H27 UNL 1 -5.291 -2.647 1.397 1.00 0.00 H HETATM 80 H28 UNL 1 -4.693 -1.827 2.932 1.00 0.00 H HETATM 81 H29 UNL 1 -3.484 -6.074 3.956 1.00 0.00 H HETATM 82 H30 UNL 1 -1.956 -5.216 3.585 1.00 0.00 H HETATM 83 H31 UNL 1 -3.748 -6.726 1.594 1.00 0.00 H HETATM 84 H32 UNL 1 -2.330 -7.399 2.427 1.00 0.00 H HETATM 85 H33 UNL 1 -2.069 -6.673 0.013 1.00 0.00 H HETATM 86 H34 UNL 1 -2.177 -4.992 0.581 1.00 0.00 H HETATM 87 H35 UNL 1 0.096 -5.726 0.134 1.00 0.00 H HETATM 88 H36 UNL 1 -0.090 -7.188 1.171 1.00 0.00 H HETATM 89 H37 UNL 1 0.068 -5.873 3.188 1.00 0.00 H HETATM 90 H38 UNL 1 0.199 -4.312 2.315 1.00 0.00 H HETATM 91 H39 UNL 1 2.337 -5.508 3.064 1.00 0.00 H HETATM 92 H40 UNL 1 1.798 -6.884 2.116 1.00 0.00 H HETATM 93 H41 UNL 1 2.097 -5.739 -0.054 1.00 0.00 H HETATM 94 H42 UNL 1 4.011 -4.347 -0.106 1.00 0.00 H HETATM 95 H43 UNL 1 3.967 -4.483 3.024 1.00 0.00 H HETATM 96 H44 UNL 1 5.330 -4.310 1.946 1.00 0.00 H HETATM 97 H45 UNL 1 4.787 -2.124 1.156 1.00 0.00 H HETATM 98 H46 UNL 1 3.741 -0.664 2.646 1.00 0.00 H HETATM 99 H47 UNL 1 2.985 -3.271 4.210 1.00 0.00 H HETATM 100 H48 UNL 1 3.246 -1.648 4.837 1.00 0.00 H HETATM 101 H49 UNL 1 0.842 -2.338 4.864 1.00 0.00 H HETATM 102 H50 UNL 1 -0.505 -1.466 3.267 1.00 0.00 H HETATM 103 H51 UNL 1 2.012 -0.715 1.481 1.00 0.00 H HETATM 104 H52 UNL 1 0.432 -0.002 1.596 1.00 0.00 H HETATM 105 H53 UNL 1 0.693 -2.850 0.525 1.00 0.00 H HETATM 106 H54 UNL 1 -0.694 -1.684 0.624 1.00 0.00 H HETATM 107 H55 UNL 1 0.441 -0.191 -0.953 1.00 0.00 H HETATM 108 H56 UNL 1 0.349 -1.847 -1.585 1.00 0.00 H HETATM 109 H57 UNL 1 2.909 -0.689 -0.334 1.00 0.00 H HETATM 110 H58 UNL 1 2.699 -2.274 -1.125 1.00 0.00 H HETATM 111 H59 UNL 1 3.535 -0.683 -2.761 1.00 0.00 H HETATM 112 H60 UNL 1 2.089 0.409 -2.376 1.00 0.00 H HETATM 113 H61 UNL 1 1.871 -1.200 -3.127 1.00 0.00 H HETATM 114 H62 UNL 1 -2.800 -2.504 -0.060 1.00 0.00 H HETATM 115 H63 UNL 1 -3.053 -0.881 -0.926 1.00 0.00 H HETATM 116 H64 UNL 1 -1.994 -2.736 -3.637 1.00 0.00 H HETATM 117 H65 UNL 1 -3.374 -2.942 -4.842 1.00 0.00 H HETATM 118 H66 UNL 1 -1.637 -0.402 -4.654 1.00 0.00 H HETATM 119 H67 UNL 1 -2.995 -0.735 -5.762 1.00 0.00 H HETATM 120 H68 UNL 1 -1.274 -2.699 -8.006 1.00 0.00 H HETATM 121 H69 UNL 1 -2.878 -2.084 -7.488 1.00 0.00 H HETATM 122 H70 UNL 1 -2.178 -3.624 -6.793 1.00 0.00 H HETATM 123 H71 UNL 1 0.073 -1.170 -7.576 1.00 0.00 H HETATM 124 H72 UNL 1 -1.397 -0.170 -7.474 1.00 0.00 H HETATM 125 H73 UNL 1 -0.115 -0.058 -6.149 1.00 0.00 H HETATM 126 H74 UNL 1 -0.526 -3.385 -4.888 1.00 0.00 H HETATM 127 H75 UNL 1 0.435 -1.874 -4.932 1.00 0.00 H HETATM 128 H76 UNL 1 0.426 -2.962 -6.360 1.00 0.00 H CONECT 1 2 53 54 55 CONECT 2 3 56 57 CONECT 3 4 58 59 CONECT 4 5 60 61 CONECT 5 6 6 62 CONECT 6 7 63 CONECT 7 8 64 65 CONECT 8 9 66 67 CONECT 9 10 68 69 CONECT 10 11 70 71 CONECT 11 12 72 73 CONECT 12 13 74 75 CONECT 13 14 76 77 CONECT 14 15 15 16 CONECT 16 17 CONECT 17 18 41 78 CONECT 18 19 79 80 CONECT 19 20 CONECT 20 21 21 22 CONECT 22 23 81 82 CONECT 23 24 83 84 CONECT 24 25 85 86 CONECT 25 26 87 88 CONECT 26 27 89 90 CONECT 27 28 91 92 CONECT 28 29 29 93 CONECT 29 30 94 CONECT 30 31 95 96 CONECT 31 32 32 97 CONECT 32 33 98 CONECT 33 34 99 100 CONECT 34 35 35 101 CONECT 35 36 102 CONECT 36 37 103 104 CONECT 37 38 105 106 CONECT 38 39 107 108 CONECT 39 40 109 110 CONECT 40 111 112 113 CONECT 41 42 114 115 CONECT 42 43 CONECT 43 44 44 45 46 CONECT 46 47 CONECT 47 48 116 117 CONECT 48 49 118 119 CONECT 49 50 51 52 CONECT 50 120 121 122 CONECT 51 123 124 125 CONECT 52 126 127 128 END