COMPND HMDB0004258 HETATM 1 C1 UNL 1 17.216 -0.704 -1.302 1.00 0.00 C HETATM 2 C2 UNL 1 17.760 -1.281 0.012 1.00 0.00 C HETATM 3 C3 UNL 1 17.096 -0.563 1.140 1.00 0.00 C HETATM 4 C4 UNL 1 15.580 -0.702 1.107 1.00 0.00 C HETATM 5 C5 UNL 1 15.202 -2.126 1.253 1.00 0.00 C HETATM 6 C6 UNL 1 13.771 -2.486 1.254 1.00 0.00 C HETATM 7 C7 UNL 1 12.919 -2.320 0.085 1.00 0.00 C HETATM 8 C8 UNL 1 12.738 -0.999 -0.559 1.00 0.00 C HETATM 9 C9 UNL 1 11.702 -1.142 -1.721 1.00 0.00 C HETATM 10 C10 UNL 1 11.592 0.176 -2.389 1.00 0.00 C HETATM 11 C11 UNL 1 11.205 1.327 -1.589 1.00 0.00 C HETATM 12 C12 UNL 1 9.916 1.478 -0.910 1.00 0.00 C HETATM 13 C13 UNL 1 9.486 0.574 0.150 1.00 0.00 C HETATM 14 C14 UNL 1 8.064 1.017 0.636 1.00 0.00 C HETATM 15 C15 UNL 1 8.113 2.395 1.125 1.00 0.00 C HETATM 16 C16 UNL 1 6.893 3.028 1.652 1.00 0.00 C HETATM 17 C17 UNL 1 6.243 2.551 2.849 1.00 0.00 C HETATM 18 C18 UNL 1 5.703 1.194 2.934 1.00 0.00 C HETATM 19 C19 UNL 1 4.697 0.854 1.832 1.00 0.00 C HETATM 20 C20 UNL 1 4.157 -0.502 2.161 1.00 0.00 C HETATM 21 O1 UNL 1 4.569 -1.036 3.207 1.00 0.00 O HETATM 22 S1 UNL 1 3.004 -1.394 1.200 1.00 0.00 S HETATM 23 C21 UNL 1 2.778 -0.868 -0.483 1.00 0.00 C HETATM 24 C22 UNL 1 2.288 0.505 -0.716 1.00 0.00 C HETATM 25 N1 UNL 1 1.043 0.837 -0.102 1.00 0.00 N HETATM 26 C23 UNL 1 -0.147 0.116 -0.362 1.00 0.00 C HETATM 27 O2 UNL 1 -0.142 -0.874 -1.139 1.00 0.00 O HETATM 28 C24 UNL 1 -1.378 0.582 0.313 1.00 0.00 C HETATM 29 C25 UNL 1 -2.495 -0.413 0.112 1.00 0.00 C HETATM 30 N2 UNL 1 -3.669 0.141 0.751 1.00 0.00 N HETATM 31 C26 UNL 1 -4.886 -0.552 0.768 1.00 0.00 C HETATM 32 O3 UNL 1 -4.986 -1.677 0.253 1.00 0.00 O HETATM 33 C27 UNL 1 -6.051 0.093 1.419 1.00 0.00 C HETATM 34 O4 UNL 1 -7.075 -0.857 1.641 1.00 0.00 O HETATM 35 C28 UNL 1 -6.647 1.172 0.496 1.00 0.00 C HETATM 36 C29 UNL 1 -5.671 2.230 0.124 1.00 0.00 C HETATM 37 C30 UNL 1 -7.820 1.830 1.276 1.00 0.00 C HETATM 38 C31 UNL 1 -7.267 0.499 -0.686 1.00 0.00 C HETATM 39 O5 UNL 1 -6.375 -0.236 -1.392 1.00 0.00 O HETATM 40 P1 UNL 1 -6.938 -1.018 -2.758 1.00 0.00 P HETATM 41 O6 UNL 1 -5.645 -1.175 -3.663 1.00 0.00 O HETATM 42 O7 UNL 1 -7.951 -0.047 -3.706 1.00 0.00 O HETATM 43 O8 UNL 1 -7.455 -2.538 -2.485 1.00 0.00 O HETATM 44 P2 UNL 1 -8.898 -2.880 -1.809 1.00 0.00 P HETATM 45 O9 UNL 1 -9.139 -4.406 -2.087 1.00 0.00 O HETATM 46 O10 UNL 1 -8.808 -2.695 -0.113 1.00 0.00 O HETATM 47 O11 UNL 1 -10.258 -2.112 -2.361 1.00 0.00 O HETATM 48 C32 UNL 1 -10.551 -0.950 -1.690 1.00 0.00 C HETATM 49 C33 UNL 1 -11.863 -0.362 -2.239 1.00 0.00 C HETATM 50 O12 UNL 1 -12.924 -1.184 -1.989 1.00 0.00 O HETATM 51 C34 UNL 1 -13.632 -0.664 -0.914 1.00 0.00 C HETATM 52 N3 UNL 1 -13.793 -1.582 0.185 1.00 0.00 N HETATM 53 C35 UNL 1 -13.092 -2.689 0.462 1.00 0.00 C HETATM 54 N4 UNL 1 -13.594 -3.234 1.598 1.00 0.00 N HETATM 55 C36 UNL 1 -14.605 -2.470 2.031 1.00 0.00 C HETATM 56 C37 UNL 1 -15.467 -2.521 3.106 1.00 0.00 C HETATM 57 N5 UNL 1 -15.352 -3.589 4.035 1.00 0.00 N HETATM 58 N6 UNL 1 -16.415 -1.558 3.270 1.00 0.00 N HETATM 59 C38 UNL 1 -16.486 -0.578 2.376 1.00 0.00 C HETATM 60 N7 UNL 1 -15.676 -0.492 1.328 1.00 0.00 N HETATM 61 C39 UNL 1 -14.729 -1.431 1.141 1.00 0.00 C HETATM 62 C40 UNL 1 -13.053 0.646 -0.507 1.00 0.00 C HETATM 63 O13 UNL 1 -14.020 1.626 -0.279 1.00 0.00 O HETATM 64 C41 UNL 1 -12.165 1.003 -1.677 1.00 0.00 C HETATM 65 O14 UNL 1 -12.893 1.668 -2.676 1.00 0.00 O HETATM 66 P3 UNL 1 -12.052 3.018 -3.242 1.00 0.00 P HETATM 67 O15 UNL 1 -10.778 3.236 -2.451 1.00 0.00 O HETATM 68 O16 UNL 1 -12.981 4.422 -3.255 1.00 0.00 O HETATM 69 O17 UNL 1 -11.579 2.690 -4.836 1.00 0.00 O HETATM 70 H1 UNL 1 16.208 -1.113 -1.515 1.00 0.00 H HETATM 71 H2 UNL 1 17.109 0.394 -1.204 1.00 0.00 H HETATM 72 H3 UNL 1 17.915 -0.912 -2.120 1.00 0.00 H HETATM 73 H4 UNL 1 17.620 -2.361 0.029 1.00 0.00 H HETATM 74 H5 UNL 1 18.863 -1.062 0.084 1.00 0.00 H HETATM 75 H6 UNL 1 17.347 0.527 1.038 1.00 0.00 H HETATM 76 H7 UNL 1 17.541 -0.894 2.090 1.00 0.00 H HETATM 77 H8 UNL 1 15.255 -0.212 0.179 1.00 0.00 H HETATM 78 H9 UNL 1 15.196 -0.110 2.003 1.00 0.00 H HETATM 79 H10 UNL 1 15.621 -2.471 2.253 1.00 0.00 H HETATM 80 H11 UNL 1 15.760 -2.732 0.487 1.00 0.00 H HETATM 81 H12 UNL 1 13.733 -3.603 1.538 1.00 0.00 H HETATM 82 H13 UNL 1 13.230 -2.016 2.145 1.00 0.00 H HETATM 83 H14 UNL 1 11.859 -2.649 0.393 1.00 0.00 H HETATM 84 H15 UNL 1 13.145 -3.098 -0.731 1.00 0.00 H HETATM 85 H16 UNL 1 13.634 -0.627 -1.133 1.00 0.00 H HETATM 86 H17 UNL 1 12.419 -0.238 0.161 1.00 0.00 H HETATM 87 H18 UNL 1 10.761 -1.537 -1.377 1.00 0.00 H HETATM 88 H19 UNL 1 12.175 -1.869 -2.463 1.00 0.00 H HETATM 89 H20 UNL 1 12.627 0.385 -2.853 1.00 0.00 H HETATM 90 H21 UNL 1 10.933 0.061 -3.330 1.00 0.00 H HETATM 91 H22 UNL 1 11.333 2.280 -2.230 1.00 0.00 H HETATM 92 H23 UNL 1 12.017 1.530 -0.781 1.00 0.00 H HETATM 93 H24 UNL 1 9.992 2.526 -0.421 1.00 0.00 H HETATM 94 H25 UNL 1 9.077 1.598 -1.673 1.00 0.00 H HETATM 95 H26 UNL 1 10.168 0.634 1.040 1.00 0.00 H HETATM 96 H27 UNL 1 9.343 -0.465 -0.152 1.00 0.00 H HETATM 97 H28 UNL 1 7.403 0.946 -0.287 1.00 0.00 H HETATM 98 H29 UNL 1 7.752 0.247 1.340 1.00 0.00 H HETATM 99 H30 UNL 1 8.918 2.526 1.905 1.00 0.00 H HETATM 100 H31 UNL 1 8.406 3.043 0.225 1.00 0.00 H HETATM 101 H32 UNL 1 6.163 3.079 0.753 1.00 0.00 H HETATM 102 H33 UNL 1 7.084 4.174 1.769 1.00 0.00 H HETATM 103 H34 UNL 1 6.921 2.670 3.780 1.00 0.00 H HETATM 104 H35 UNL 1 5.392 3.291 3.163 1.00 0.00 H HETATM 105 H36 UNL 1 5.095 1.124 3.935 1.00 0.00 H HETATM 106 H37 UNL 1 6.466 0.423 3.016 1.00 0.00 H HETATM 107 H38 UNL 1 5.189 0.817 0.849 1.00 0.00 H HETATM 108 H39 UNL 1 3.907 1.624 1.826 1.00 0.00 H HETATM 109 H40 UNL 1 2.042 -1.603 -0.954 1.00 0.00 H HETATM 110 H41 UNL 1 3.746 -1.027 -1.061 1.00 0.00 H HETATM 111 H42 UNL 1 3.040 1.290 -0.415 1.00 0.00 H HETATM 112 H43 UNL 1 2.122 0.624 -1.836 1.00 0.00 H HETATM 113 H44 UNL 1 0.969 1.654 0.583 1.00 0.00 H HETATM 114 H45 UNL 1 -1.642 1.561 -0.155 1.00 0.00 H HETATM 115 H46 UNL 1 -1.270 0.782 1.384 1.00 0.00 H HETATM 116 H47 UNL 1 -2.255 -1.414 0.518 1.00 0.00 H HETATM 117 H48 UNL 1 -2.773 -0.538 -0.962 1.00 0.00 H HETATM 118 H49 UNL 1 -3.570 1.076 1.215 1.00 0.00 H HETATM 119 H50 UNL 1 -5.844 0.569 2.383 1.00 0.00 H HETATM 120 H51 UNL 1 -6.732 -1.687 2.009 1.00 0.00 H HETATM 121 H52 UNL 1 -6.255 3.015 -0.456 1.00 0.00 H HETATM 122 H53 UNL 1 -5.207 2.716 1.000 1.00 0.00 H HETATM 123 H54 UNL 1 -4.920 1.797 -0.568 1.00 0.00 H HETATM 124 H55 UNL 1 -8.547 2.147 0.510 1.00 0.00 H HETATM 125 H56 UNL 1 -8.187 1.069 1.975 1.00 0.00 H HETATM 126 H57 UNL 1 -7.364 2.709 1.820 1.00 0.00 H HETATM 127 H58 UNL 1 -7.836 1.230 -1.311 1.00 0.00 H HETATM 128 H59 UNL 1 -8.078 -0.168 -0.264 1.00 0.00 H HETATM 129 H60 UNL 1 -7.368 0.699 -4.057 1.00 0.00 H HETATM 130 H61 UNL 1 -9.136 -3.520 0.284 1.00 0.00 H HETATM 131 H62 UNL 1 -10.607 -1.097 -0.586 1.00 0.00 H HETATM 132 H63 UNL 1 -9.778 -0.192 -1.875 1.00 0.00 H HETATM 133 H64 UNL 1 -11.682 -0.289 -3.338 1.00 0.00 H HETATM 134 H65 UNL 1 -14.672 -0.463 -1.311 1.00 0.00 H HETATM 135 H66 UNL 1 -12.276 -3.102 -0.094 1.00 0.00 H HETATM 136 H67 UNL 1 -15.551 -4.547 3.678 1.00 0.00 H HETATM 137 H68 UNL 1 -15.088 -3.468 5.020 1.00 0.00 H HETATM 138 H69 UNL 1 -17.246 0.199 2.506 1.00 0.00 H HETATM 139 H70 UNL 1 -12.460 0.558 0.421 1.00 0.00 H HETATM 140 H71 UNL 1 -14.846 1.328 -0.742 1.00 0.00 H HETATM 141 H72 UNL 1 -11.248 1.556 -1.406 1.00 0.00 H HETATM 142 H73 UNL 1 -13.898 4.311 -3.541 1.00 0.00 H HETATM 143 H74 UNL 1 -11.499 3.569 -5.300 1.00 0.00 H CONECT 1 2 70 71 72 CONECT 2 3 73 74 CONECT 3 4 75 76 CONECT 4 5 77 78 CONECT 5 6 79 80 CONECT 6 7 81 82 CONECT 7 8 83 84 CONECT 8 9 85 86 CONECT 9 10 87 88 CONECT 10 11 89 90 CONECT 11 12 91 92 CONECT 12 13 93 94 CONECT 13 14 95 96 CONECT 14 15 97 98 CONECT 15 16 99 100 CONECT 16 17 101 102 CONECT 17 18 103 104 CONECT 18 19 105 106 CONECT 19 20 107 108 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 109 110 CONECT 24 25 111 112 CONECT 25 26 113 CONECT 26 27 27 28 CONECT 28 29 114 115 CONECT 29 30 116 117 CONECT 30 31 118 CONECT 31 32 32 33 CONECT 33 34 35 119 CONECT 34 120 CONECT 35 36 37 38 CONECT 36 121 122 123 CONECT 37 124 125 126 CONECT 38 39 127 128 CONECT 39 40 CONECT 40 41 41 42 43 CONECT 42 129 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 46 130 CONECT 47 48 CONECT 48 49 131 132 CONECT 49 50 64 133 CONECT 50 51 CONECT 51 52 62 134 CONECT 52 53 61 CONECT 53 54 54 135 CONECT 54 55 CONECT 55 56 56 61 CONECT 56 57 58 CONECT 57 136 137 CONECT 58 59 59 CONECT 59 60 138 CONECT 60 61 61 CONECT 62 63 64 139 CONECT 63 140 CONECT 64 65 141 CONECT 65 66 CONECT 66 67 67 68 69 CONECT 68 142 CONECT 69 143 END