COMPND HMDB0301622 HETATM 1 C1 UNL 1 17.731 3.101 -0.770 1.00 0.00 C HETATM 2 C2 UNL 1 16.221 2.976 -0.738 1.00 0.00 C HETATM 3 C3 UNL 1 15.891 1.734 0.083 1.00 0.00 C HETATM 4 C4 UNL 1 16.446 0.491 -0.488 1.00 0.00 C HETATM 5 C5 UNL 1 15.987 0.017 -1.797 1.00 0.00 C HETATM 6 C6 UNL 1 14.508 -0.395 -1.814 1.00 0.00 C HETATM 7 O1 UNL 1 14.272 -0.857 -3.155 1.00 0.00 O HETATM 8 C7 UNL 1 13.604 0.696 -1.524 1.00 0.00 C HETATM 9 C8 UNL 1 12.434 0.720 -0.937 1.00 0.00 C HETATM 10 C9 UNL 1 11.729 -0.419 -0.413 1.00 0.00 C HETATM 11 C10 UNL 1 10.528 -0.302 0.189 1.00 0.00 C HETATM 12 C11 UNL 1 9.727 0.942 0.421 1.00 0.00 C HETATM 13 C12 UNL 1 8.412 0.925 -0.242 1.00 0.00 C HETATM 14 C13 UNL 1 8.014 -0.105 -0.949 1.00 0.00 C HETATM 15 C14 UNL 1 6.684 -0.182 -1.650 1.00 0.00 C HETATM 16 C15 UNL 1 5.979 -1.382 -1.008 1.00 0.00 C HETATM 17 C16 UNL 1 5.806 -1.002 0.455 1.00 0.00 C HETATM 18 C17 UNL 1 5.167 -2.045 1.264 1.00 0.00 C HETATM 19 O2 UNL 1 4.954 -3.149 0.765 1.00 0.00 O HETATM 20 S1 UNL 1 4.680 -1.781 2.942 1.00 0.00 S HETATM 21 C18 UNL 1 4.604 -0.059 3.422 1.00 0.00 C HETATM 22 C19 UNL 1 3.394 0.638 2.812 1.00 0.00 C HETATM 23 N1 UNL 1 2.171 0.031 3.290 1.00 0.00 N HETATM 24 C20 UNL 1 0.926 0.505 2.855 1.00 0.00 C HETATM 25 O3 UNL 1 0.858 1.452 2.047 1.00 0.00 O HETATM 26 C21 UNL 1 -0.318 -0.119 3.360 1.00 0.00 C HETATM 27 C22 UNL 1 -1.540 0.562 2.803 1.00 0.00 C HETATM 28 N2 UNL 1 -1.606 0.478 1.375 1.00 0.00 N HETATM 29 C23 UNL 1 -1.685 -0.734 0.669 1.00 0.00 C HETATM 30 O4 UNL 1 -1.697 -1.848 1.295 1.00 0.00 O HETATM 31 C24 UNL 1 -1.757 -0.729 -0.815 1.00 0.00 C HETATM 32 O5 UNL 1 -1.728 0.577 -1.264 1.00 0.00 O HETATM 33 C25 UNL 1 -2.997 -1.453 -1.304 1.00 0.00 C HETATM 34 C26 UNL 1 -3.047 -1.426 -2.813 1.00 0.00 C HETATM 35 C27 UNL 1 -2.957 -2.917 -0.909 1.00 0.00 C HETATM 36 C28 UNL 1 -4.216 -0.785 -0.738 1.00 0.00 C HETATM 37 O6 UNL 1 -5.383 -1.437 -1.169 1.00 0.00 O HETATM 38 P1 UNL 1 -6.756 -0.702 -0.522 1.00 0.00 P HETATM 39 O7 UNL 1 -7.050 -1.439 0.786 1.00 0.00 O HETATM 40 O8 UNL 1 -6.474 0.912 -0.110 1.00 0.00 O HETATM 41 O9 UNL 1 -8.097 -0.779 -1.510 1.00 0.00 O HETATM 42 P2 UNL 1 -8.881 0.686 -1.702 1.00 0.00 P HETATM 43 O10 UNL 1 -7.842 1.792 -1.564 1.00 0.00 O HETATM 44 O11 UNL 1 -9.548 0.814 -3.252 1.00 0.00 O HETATM 45 O12 UNL 1 -10.068 0.970 -0.537 1.00 0.00 O HETATM 46 C29 UNL 1 -11.343 1.044 -1.114 1.00 0.00 C HETATM 47 C30 UNL 1 -12.327 1.299 0.003 1.00 0.00 C HETATM 48 O13 UNL 1 -13.638 1.384 -0.419 1.00 0.00 O HETATM 49 C31 UNL 1 -14.055 0.071 -0.636 1.00 0.00 C HETATM 50 N3 UNL 1 -15.492 -0.038 -0.627 1.00 0.00 N HETATM 51 C32 UNL 1 -16.206 -1.130 -0.279 1.00 0.00 C HETATM 52 N4 UNL 1 -17.507 -0.902 -0.378 1.00 0.00 N HETATM 53 C33 UNL 1 -17.679 0.345 -0.793 1.00 0.00 C HETATM 54 C34 UNL 1 -18.833 1.073 -1.053 1.00 0.00 C HETATM 55 N5 UNL 1 -20.102 0.487 -0.878 1.00 0.00 N HETATM 56 N6 UNL 1 -18.643 2.335 -1.465 1.00 0.00 N HETATM 57 C35 UNL 1 -17.429 2.906 -1.633 1.00 0.00 C HETATM 58 N7 UNL 1 -16.317 2.157 -1.367 1.00 0.00 N HETATM 59 C36 UNL 1 -16.409 0.892 -0.951 1.00 0.00 C HETATM 60 C37 UNL 1 -13.436 -0.732 0.492 1.00 0.00 C HETATM 61 O14 UNL 1 -14.400 -0.780 1.503 1.00 0.00 O HETATM 62 C38 UNL 1 -12.326 0.161 0.971 1.00 0.00 C HETATM 63 O15 UNL 1 -12.533 0.580 2.286 1.00 0.00 O HETATM 64 P3 UNL 1 -11.235 0.228 3.287 1.00 0.00 P HETATM 65 O16 UNL 1 -10.632 1.505 3.875 1.00 0.00 O HETATM 66 O17 UNL 1 -11.798 -0.680 4.599 1.00 0.00 O HETATM 67 O18 UNL 1 -10.049 -0.687 2.510 1.00 0.00 O HETATM 68 C39 UNL 1 10.128 -1.631 0.630 1.00 0.00 C HETATM 69 O19 UNL 1 9.303 -1.860 1.565 1.00 0.00 O HETATM 70 C40 UNL 1 10.840 -2.628 -0.184 1.00 0.00 C HETATM 71 C41 UNL 1 12.133 -1.836 -0.467 1.00 0.00 C HETATM 72 H1 UNL 1 18.162 2.480 0.021 1.00 0.00 H HETATM 73 H2 UNL 1 18.100 2.829 -1.764 1.00 0.00 H HETATM 74 H3 UNL 1 18.006 4.157 -0.517 1.00 0.00 H HETATM 75 H4 UNL 1 15.762 3.865 -0.239 1.00 0.00 H HETATM 76 H5 UNL 1 15.867 2.948 -1.763 1.00 0.00 H HETATM 77 H6 UNL 1 14.824 1.756 0.310 1.00 0.00 H HETATM 78 H7 UNL 1 16.396 1.863 1.099 1.00 0.00 H HETATM 79 H8 UNL 1 17.562 0.624 -0.547 1.00 0.00 H HETATM 80 H9 UNL 1 16.230 -0.334 0.258 1.00 0.00 H HETATM 81 H10 UNL 1 16.192 0.718 -2.645 1.00 0.00 H HETATM 82 H11 UNL 1 16.580 -0.907 -2.055 1.00 0.00 H HETATM 83 H12 UNL 1 14.433 -1.294 -1.186 1.00 0.00 H HETATM 84 H13 UNL 1 14.774 -1.698 -3.288 1.00 0.00 H HETATM 85 H14 UNL 1 13.943 1.703 -1.886 1.00 0.00 H HETATM 86 H15 UNL 1 11.924 1.711 -0.831 1.00 0.00 H HETATM 87 H16 UNL 1 10.290 1.866 0.261 1.00 0.00 H HETATM 88 H17 UNL 1 9.510 0.929 1.531 1.00 0.00 H HETATM 89 H18 UNL 1 7.758 1.792 -0.138 1.00 0.00 H HETATM 90 H19 UNL 1 8.630 -0.999 -1.095 1.00 0.00 H HETATM 91 H20 UNL 1 6.060 0.693 -1.431 1.00 0.00 H HETATM 92 H21 UNL 1 6.818 -0.379 -2.731 1.00 0.00 H HETATM 93 H22 UNL 1 5.048 -1.639 -1.510 1.00 0.00 H HETATM 94 H23 UNL 1 6.674 -2.231 -1.036 1.00 0.00 H HETATM 95 H24 UNL 1 5.300 -0.034 0.502 1.00 0.00 H HETATM 96 H25 UNL 1 6.855 -0.795 0.830 1.00 0.00 H HETATM 97 H26 UNL 1 5.503 0.486 3.068 1.00 0.00 H HETATM 98 H27 UNL 1 4.570 0.023 4.540 1.00 0.00 H HETATM 99 H28 UNL 1 3.439 1.729 2.994 1.00 0.00 H HETATM 100 H29 UNL 1 3.426 0.492 1.725 1.00 0.00 H HETATM 101 H30 UNL 1 2.223 -0.756 3.956 1.00 0.00 H HETATM 102 H31 UNL 1 -0.316 -1.169 2.994 1.00 0.00 H HETATM 103 H32 UNL 1 -0.339 -0.117 4.486 1.00 0.00 H HETATM 104 H33 UNL 1 -1.554 1.619 3.149 1.00 0.00 H HETATM 105 H34 UNL 1 -2.483 0.077 3.188 1.00 0.00 H HETATM 106 H35 UNL 1 -1.593 1.382 0.832 1.00 0.00 H HETATM 107 H36 UNL 1 -0.866 -1.249 -1.258 1.00 0.00 H HETATM 108 H37 UNL 1 -2.495 1.121 -0.964 1.00 0.00 H HETATM 109 H38 UNL 1 -3.694 -2.258 -3.197 1.00 0.00 H HETATM 110 H39 UNL 1 -2.007 -1.623 -3.185 1.00 0.00 H HETATM 111 H40 UNL 1 -3.415 -0.431 -3.176 1.00 0.00 H HETATM 112 H41 UNL 1 -3.372 -3.073 0.130 1.00 0.00 H HETATM 113 H42 UNL 1 -1.944 -3.335 -0.907 1.00 0.00 H HETATM 114 H43 UNL 1 -3.602 -3.534 -1.575 1.00 0.00 H HETATM 115 H44 UNL 1 -4.126 -0.770 0.362 1.00 0.00 H HETATM 116 H45 UNL 1 -4.303 0.246 -1.150 1.00 0.00 H HETATM 117 H46 UNL 1 -5.879 0.939 0.678 1.00 0.00 H HETATM 118 H47 UNL 1 -9.006 0.332 -3.925 1.00 0.00 H HETATM 119 H48 UNL 1 -11.543 0.083 -1.594 1.00 0.00 H HETATM 120 H49 UNL 1 -11.384 1.852 -1.874 1.00 0.00 H HETATM 121 H50 UNL 1 -12.028 2.264 0.460 1.00 0.00 H HETATM 122 H51 UNL 1 -13.665 -0.219 -1.631 1.00 0.00 H HETATM 123 H52 UNL 1 -15.766 -2.069 0.040 1.00 0.00 H HETATM 124 H53 UNL 1 -20.202 -0.538 -0.873 1.00 0.00 H HETATM 125 H54 UNL 1 -20.931 1.088 -0.754 1.00 0.00 H HETATM 126 H55 UNL 1 -17.378 3.931 -1.971 1.00 0.00 H HETATM 127 H56 UNL 1 -13.118 -1.728 0.160 1.00 0.00 H HETATM 128 H57 UNL 1 -14.389 -1.590 2.034 1.00 0.00 H HETATM 129 H58 UNL 1 -11.337 -0.376 0.881 1.00 0.00 H HETATM 130 H59 UNL 1 -12.663 -0.286 4.873 1.00 0.00 H HETATM 131 H60 UNL 1 -9.266 -0.111 2.269 1.00 0.00 H HETATM 132 H61 UNL 1 11.144 -3.533 0.365 1.00 0.00 H HETATM 133 H62 UNL 1 10.285 -2.829 -1.112 1.00 0.00 H HETATM 134 H63 UNL 1 12.372 -2.090 -1.518 1.00 0.00 H HETATM 135 H64 UNL 1 12.911 -2.138 0.231 1.00 0.00 H CONECT 1 2 72 73 74 CONECT 2 3 75 76 CONECT 3 4 77 78 CONECT 4 5 79 80 CONECT 5 6 81 82 CONECT 6 7 8 83 CONECT 7 84 CONECT 8 9 9 85 CONECT 9 10 86 CONECT 10 11 11 71 CONECT 11 12 68 CONECT 12 13 87 88 CONECT 13 14 14 89 CONECT 14 15 90 CONECT 15 16 91 92 CONECT 16 17 93 94 CONECT 17 18 95 96 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 97 98 CONECT 22 23 99 100 CONECT 23 24 101 CONECT 24 25 25 26 CONECT 26 27 102 103 CONECT 27 28 104 105 CONECT 28 29 106 CONECT 29 30 30 31 CONECT 31 32 33 107 CONECT 32 108 CONECT 33 34 35 36 CONECT 34 109 110 111 CONECT 35 112 113 114 CONECT 36 37 115 116 CONECT 37 38 CONECT 38 39 39 40 41 CONECT 40 117 CONECT 41 42 CONECT 42 43 43 44 45 CONECT 44 118 CONECT 45 46 CONECT 46 47 119 120 CONECT 47 48 62 121 CONECT 48 49 CONECT 49 50 60 122 CONECT 50 51 59 CONECT 51 52 52 123 CONECT 52 53 CONECT 53 54 54 59 CONECT 54 55 56 CONECT 55 124 125 CONECT 56 57 57 CONECT 57 58 126 CONECT 58 59 59 CONECT 60 61 62 127 CONECT 61 128 CONECT 62 63 129 CONECT 63 64 CONECT 64 65 65 66 67 CONECT 66 130 CONECT 67 131 CONECT 68 69 69 70 CONECT 70 71 132 133 CONECT 71 134 135 END