COMPND HMDB0301018 HETATM 1 C1 UNL 1 -1.231 0.997 -1.996 1.00 0.00 C HETATM 2 C2 UNL 1 -1.900 0.905 -0.647 1.00 0.00 C HETATM 3 C3 UNL 1 -1.636 2.117 0.185 1.00 0.00 C HETATM 4 C4 UNL 1 -3.418 0.879 -0.895 1.00 0.00 C HETATM 5 O1 UNL 1 -4.072 0.795 0.347 1.00 0.00 O HETATM 6 P1 UNL 1 -5.748 0.750 0.115 1.00 0.00 P HETATM 7 O2 UNL 1 -6.356 2.095 0.485 1.00 0.00 O HETATM 8 O3 UNL 1 -6.399 -0.420 1.142 1.00 0.00 O HETATM 9 O4 UNL 1 -6.047 0.430 -1.494 1.00 0.00 O HETATM 10 P2 UNL 1 -6.829 -1.043 -1.733 1.00 0.00 P HETATM 11 O5 UNL 1 -6.126 -1.794 -2.848 1.00 0.00 O HETATM 12 O6 UNL 1 -6.865 -1.939 -0.307 1.00 0.00 O HETATM 13 O7 UNL 1 -8.428 -0.755 -2.265 1.00 0.00 O HETATM 14 C5 UNL 1 -9.003 0.084 -1.310 1.00 0.00 C HETATM 15 C6 UNL 1 -10.435 0.379 -1.745 1.00 0.00 C HETATM 16 O8 UNL 1 -10.997 1.203 -0.796 1.00 0.00 O HETATM 17 C7 UNL 1 -11.630 0.386 0.127 1.00 0.00 C HETATM 18 N1 UNL 1 -12.551 1.102 0.948 1.00 0.00 N HETATM 19 C8 UNL 1 -13.389 2.082 0.622 1.00 0.00 C HETATM 20 N2 UNL 1 -14.088 2.489 1.696 1.00 0.00 N HETATM 21 C9 UNL 1 -13.699 1.761 2.747 1.00 0.00 C HETATM 22 C10 UNL 1 -14.082 1.762 4.064 1.00 0.00 C HETATM 23 N3 UNL 1 -15.060 2.643 4.548 1.00 0.00 N HETATM 24 N4 UNL 1 -13.498 0.894 4.900 1.00 0.00 N HETATM 25 C11 UNL 1 -12.546 0.040 4.417 1.00 0.00 C HETATM 26 N5 UNL 1 -12.155 0.016 3.150 1.00 0.00 N HETATM 27 C12 UNL 1 -12.726 0.884 2.268 1.00 0.00 C HETATM 28 C13 UNL 1 -12.328 -0.615 -0.797 1.00 0.00 C HETATM 29 O9 UNL 1 -13.327 0.107 -1.457 1.00 0.00 O HETATM 30 C14 UNL 1 -11.175 -0.931 -1.755 1.00 0.00 C HETATM 31 O10 UNL 1 -11.608 -1.303 -3.004 1.00 0.00 O HETATM 32 P3 UNL 1 -11.083 -2.882 -3.308 1.00 0.00 P HETATM 33 O11 UNL 1 -10.333 -2.981 -4.617 1.00 0.00 O HETATM 34 O12 UNL 1 -10.035 -3.393 -2.092 1.00 0.00 O HETATM 35 O13 UNL 1 -12.417 -3.950 -3.301 1.00 0.00 O HETATM 36 C15 UNL 1 -1.591 -0.382 0.063 1.00 0.00 C HETATM 37 O14 UNL 1 -2.283 -0.307 1.290 1.00 0.00 O HETATM 38 C16 UNL 1 -0.172 -0.647 0.298 1.00 0.00 C HETATM 39 O15 UNL 1 0.235 -0.622 1.493 1.00 0.00 O HETATM 40 N6 UNL 1 0.795 -0.933 -0.690 1.00 0.00 N HETATM 41 C17 UNL 1 2.170 -1.183 -0.376 1.00 0.00 C HETATM 42 C18 UNL 1 2.878 -0.050 0.310 1.00 0.00 C HETATM 43 C19 UNL 1 4.290 -0.390 0.602 1.00 0.00 C HETATM 44 O16 UNL 1 4.686 -1.529 0.265 1.00 0.00 O HETATM 45 N7 UNL 1 5.199 0.492 1.232 1.00 0.00 N HETATM 46 C20 UNL 1 6.553 0.028 1.460 1.00 0.00 C HETATM 47 C21 UNL 1 7.438 1.023 2.127 1.00 0.00 C HETATM 48 S1 UNL 1 7.603 2.542 1.232 1.00 0.00 S HETATM 49 C22 UNL 1 8.387 2.526 -0.326 1.00 0.00 C HETATM 50 O17 UNL 1 8.699 3.624 -0.856 1.00 0.00 O HETATM 51 C23 UNL 1 8.735 1.333 -1.108 1.00 0.00 C HETATM 52 C24 UNL 1 9.926 0.572 -0.614 1.00 0.00 C HETATM 53 C25 UNL 1 10.129 -0.612 -1.545 1.00 0.00 C HETATM 54 C26 UNL 1 11.268 -1.493 -1.172 1.00 0.00 C HETATM 55 C27 UNL 1 12.616 -0.805 -1.136 1.00 0.00 C HETATM 56 C28 UNL 1 13.604 -1.847 -0.760 1.00 0.00 C HETATM 57 C29 UNL 1 14.374 -1.855 0.295 1.00 0.00 C HETATM 58 C30 UNL 1 14.425 -0.842 1.328 1.00 0.00 C HETATM 59 C31 UNL 1 15.701 -0.112 1.550 1.00 0.00 C HETATM 60 C32 UNL 1 16.150 0.681 0.396 1.00 0.00 C HETATM 61 C33 UNL 1 16.527 -0.061 -0.797 1.00 0.00 C HETATM 62 O18 UNL 1 16.711 -1.266 -0.955 1.00 0.00 O HETATM 63 O19 UNL 1 16.713 0.738 -1.967 1.00 0.00 O HETATM 64 H1 UNL 1 -1.392 0.088 -2.603 1.00 0.00 H HETATM 65 H2 UNL 1 -0.160 1.287 -1.930 1.00 0.00 H HETATM 66 H3 UNL 1 -1.703 1.851 -2.582 1.00 0.00 H HETATM 67 H4 UNL 1 -0.683 2.073 0.749 1.00 0.00 H HETATM 68 H5 UNL 1 -2.437 2.302 0.953 1.00 0.00 H HETATM 69 H6 UNL 1 -1.655 3.018 -0.463 1.00 0.00 H HETATM 70 H7 UNL 1 -3.709 0.024 -1.524 1.00 0.00 H HETATM 71 H8 UNL 1 -3.748 1.822 -1.369 1.00 0.00 H HETATM 72 H9 UNL 1 -5.752 -0.624 1.852 1.00 0.00 H HETATM 73 H10 UNL 1 -6.269 -2.728 -0.342 1.00 0.00 H HETATM 74 H11 UNL 1 -8.400 1.014 -1.292 1.00 0.00 H HETATM 75 H12 UNL 1 -8.988 -0.334 -0.304 1.00 0.00 H HETATM 76 H13 UNL 1 -10.433 0.848 -2.764 1.00 0.00 H HETATM 77 H14 UNL 1 -10.858 -0.117 0.738 1.00 0.00 H HETATM 78 H15 UNL 1 -13.495 2.500 -0.383 1.00 0.00 H HETATM 79 H16 UNL 1 -14.875 3.641 4.836 1.00 0.00 H HETATM 80 H17 UNL 1 -16.065 2.334 4.649 1.00 0.00 H HETATM 81 H18 UNL 1 -12.075 -0.662 5.096 1.00 0.00 H HETATM 82 H19 UNL 1 -12.691 -1.489 -0.258 1.00 0.00 H HETATM 83 H20 UNL 1 -12.847 0.815 -1.993 1.00 0.00 H HETATM 84 H21 UNL 1 -10.596 -1.757 -1.257 1.00 0.00 H HETATM 85 H22 UNL 1 -10.211 -4.316 -1.797 1.00 0.00 H HETATM 86 H23 UNL 1 -13.195 -3.543 -2.843 1.00 0.00 H HETATM 87 H24 UNL 1 -2.082 -1.207 -0.500 1.00 0.00 H HETATM 88 H25 UNL 1 -2.067 -1.148 1.806 1.00 0.00 H HETATM 89 H26 UNL 1 0.508 -0.972 -1.685 1.00 0.00 H HETATM 90 H27 UNL 1 2.763 -1.415 -1.298 1.00 0.00 H HETATM 91 H28 UNL 1 2.286 -2.100 0.265 1.00 0.00 H HETATM 92 H29 UNL 1 2.879 0.856 -0.355 1.00 0.00 H HETATM 93 H30 UNL 1 2.400 0.184 1.271 1.00 0.00 H HETATM 94 H31 UNL 1 4.961 1.456 1.544 1.00 0.00 H HETATM 95 H32 UNL 1 6.498 -0.868 2.166 1.00 0.00 H HETATM 96 H33 UNL 1 6.937 -0.382 0.521 1.00 0.00 H HETATM 97 H34 UNL 1 7.095 1.214 3.191 1.00 0.00 H HETATM 98 H35 UNL 1 8.468 0.580 2.285 1.00 0.00 H HETATM 99 H36 UNL 1 8.946 1.681 -2.189 1.00 0.00 H HETATM 100 H37 UNL 1 7.819 0.719 -1.257 1.00 0.00 H HETATM 101 H38 UNL 1 9.780 0.195 0.407 1.00 0.00 H HETATM 102 H39 UNL 1 10.786 1.254 -0.597 1.00 0.00 H HETATM 103 H40 UNL 1 10.212 -0.255 -2.581 1.00 0.00 H HETATM 104 H41 UNL 1 9.202 -1.225 -1.453 1.00 0.00 H HETATM 105 H42 UNL 1 11.333 -2.308 -1.920 1.00 0.00 H HETATM 106 H43 UNL 1 11.135 -1.995 -0.190 1.00 0.00 H HETATM 107 H44 UNL 1 12.884 -0.534 -2.209 1.00 0.00 H HETATM 108 H45 UNL 1 12.633 0.092 -0.508 1.00 0.00 H HETATM 109 H46 UNL 1 13.701 -2.722 -1.453 1.00 0.00 H HETATM 110 H47 UNL 1 15.036 -2.734 0.429 1.00 0.00 H HETATM 111 H48 UNL 1 14.130 -1.395 2.302 1.00 0.00 H HETATM 112 H49 UNL 1 13.560 -0.122 1.172 1.00 0.00 H HETATM 113 H50 UNL 1 15.507 0.627 2.398 1.00 0.00 H HETATM 114 H51 UNL 1 16.505 -0.822 1.921 1.00 0.00 H HETATM 115 H52 UNL 1 15.243 1.311 0.082 1.00 0.00 H HETATM 116 H53 UNL 1 16.980 1.403 0.660 1.00 0.00 H HETATM 117 H54 UNL 1 17.650 1.168 -1.985 1.00 0.00 H CONECT 1 2 64 65 66 CONECT 2 3 4 36 CONECT 3 67 68 69 CONECT 4 5 70 71 CONECT 5 6 CONECT 6 7 7 8 9 CONECT 8 72 CONECT 9 10 CONECT 10 11 11 12 13 CONECT 12 73 CONECT 13 14 CONECT 14 15 74 75 CONECT 15 16 30 76 CONECT 16 17 CONECT 17 18 28 77 CONECT 18 19 27 CONECT 19 20 20 78 CONECT 20 21 CONECT 21 22 22 27 CONECT 22 23 24 CONECT 23 79 80 CONECT 24 25 25 CONECT 25 26 81 CONECT 26 27 27 CONECT 28 29 30 82 CONECT 29 83 CONECT 30 31 84 CONECT 31 32 CONECT 32 33 33 34 35 CONECT 34 85 CONECT 35 86 CONECT 36 37 38 87 CONECT 37 88 CONECT 38 39 39 40 CONECT 40 41 89 CONECT 41 42 90 91 CONECT 42 43 92 93 CONECT 43 44 44 45 CONECT 45 46 94 CONECT 46 47 95 96 CONECT 47 48 97 98 CONECT 48 49 CONECT 49 50 50 51 CONECT 51 52 99 100 CONECT 52 53 101 102 CONECT 53 54 103 104 CONECT 54 55 105 106 CONECT 55 56 107 108 CONECT 56 57 57 109 CONECT 57 58 110 CONECT 58 59 111 112 CONECT 59 60 113 114 CONECT 60 61 115 116 CONECT 61 62 62 63 CONECT 63 117 END