COMPND HMDB0006292 HETATM 1 C1 UNL 1 -8.063 2.999 -1.588 1.00 0.00 C HETATM 2 C2 UNL 1 -7.561 2.369 -0.338 1.00 0.00 C HETATM 3 C3 UNL 1 -6.152 1.829 -0.664 1.00 0.00 C HETATM 4 C4 UNL 1 -6.231 0.854 -1.784 1.00 0.00 C HETATM 5 C5 UNL 1 -4.968 0.200 -2.184 1.00 0.00 C HETATM 6 O1 UNL 1 -4.297 0.635 -3.078 1.00 0.00 O HETATM 7 S1 UNL 1 -4.474 -1.257 -1.291 1.00 0.00 S HETATM 8 C6 UNL 1 -3.288 -2.280 -2.117 1.00 0.00 C HETATM 9 C7 UNL 1 -1.956 -1.684 -2.301 1.00 0.00 C HETATM 10 N1 UNL 1 -1.323 -1.394 -1.017 1.00 0.00 N HETATM 11 C8 UNL 1 0.018 -0.890 -1.111 1.00 0.00 C HETATM 12 O2 UNL 1 0.487 -0.732 -2.260 1.00 0.00 O HETATM 13 C9 UNL 1 0.779 -0.602 0.095 1.00 0.00 C HETATM 14 C10 UNL 1 2.240 -1.075 -0.058 1.00 0.00 C HETATM 15 N2 UNL 1 3.010 -0.588 -1.022 1.00 0.00 N HETATM 16 C11 UNL 1 3.822 -0.074 -2.057 1.00 0.00 C HETATM 17 O3 UNL 1 3.506 -0.111 -3.269 1.00 0.00 O HETATM 18 C12 UNL 1 5.150 0.563 -1.762 1.00 0.00 C HETATM 19 O4 UNL 1 5.634 1.165 -2.940 1.00 0.00 O HETATM 20 C13 UNL 1 6.158 -0.547 -1.466 1.00 0.00 C HETATM 21 C14 UNL 1 6.205 -1.461 -2.696 1.00 0.00 C HETATM 22 C15 UNL 1 5.743 -1.340 -0.289 1.00 0.00 C HETATM 23 C16 UNL 1 7.493 0.144 -1.337 1.00 0.00 C HETATM 24 O5 UNL 1 7.494 1.069 -0.326 1.00 0.00 O HETATM 25 P1 UNL 1 8.998 1.865 -0.295 1.00 0.00 P HETATM 26 O6 UNL 1 9.890 1.261 -1.364 1.00 0.00 O HETATM 27 O7 UNL 1 8.731 3.523 -0.673 1.00 0.00 O HETATM 28 O8 UNL 1 9.640 1.804 1.224 1.00 0.00 O HETATM 29 P2 UNL 1 9.466 0.347 2.008 1.00 0.00 P HETATM 30 O9 UNL 1 8.346 -0.484 1.448 1.00 0.00 O HETATM 31 O10 UNL 1 9.040 0.684 3.641 1.00 0.00 O HETATM 32 O11 UNL 1 10.903 -0.517 1.961 1.00 0.00 O HETATM 33 C17 UNL 1 11.582 -0.380 0.764 1.00 0.00 C HETATM 34 C18 UNL 1 12.865 -1.207 0.789 1.00 0.00 C HETATM 35 O12 UNL 1 13.602 -1.112 -0.361 1.00 0.00 O HETATM 36 C19 UNL 1 14.942 -1.120 -0.010 1.00 0.00 C HETATM 37 N3 UNL 1 15.764 -0.576 -1.038 1.00 0.00 N HETATM 38 C20 UNL 1 15.908 -1.063 -2.276 1.00 0.00 C HETATM 39 N4 UNL 1 16.765 -0.304 -2.995 1.00 0.00 N HETATM 40 C21 UNL 1 17.190 0.695 -2.225 1.00 0.00 C HETATM 41 C22 UNL 1 18.052 1.756 -2.403 1.00 0.00 C HETATM 42 N5 UNL 1 18.697 1.925 -3.649 1.00 0.00 N HETATM 43 N6 UNL 1 18.264 2.596 -1.396 1.00 0.00 N HETATM 44 C23 UNL 1 17.636 2.413 -0.197 1.00 0.00 C HETATM 45 N7 UNL 1 16.799 1.384 -0.020 1.00 0.00 N HETATM 46 C24 UNL 1 16.557 0.523 -0.988 1.00 0.00 C HETATM 47 C25 UNL 1 14.935 -0.236 1.240 1.00 0.00 C HETATM 48 O13 UNL 1 16.086 -0.373 1.997 1.00 0.00 O HETATM 49 C26 UNL 1 13.733 -0.863 1.955 1.00 0.00 C HETATM 50 O14 UNL 1 14.158 -2.053 2.527 1.00 0.00 O HETATM 51 P3 UNL 1 13.850 -2.178 4.161 1.00 0.00 P HETATM 52 O15 UNL 1 13.262 -0.946 4.774 1.00 0.00 O HETATM 53 O16 UNL 1 15.260 -2.665 5.003 1.00 0.00 O HETATM 54 O17 UNL 1 12.741 -3.436 4.398 1.00 0.00 O HETATM 55 C27 UNL 1 -8.369 1.236 0.158 1.00 0.00 C HETATM 56 C28 UNL 1 -7.782 0.658 1.453 1.00 0.00 C HETATM 57 C29 UNL 1 -9.001 0.211 2.283 1.00 0.00 C HETATM 58 C30 UNL 1 -10.091 0.202 1.243 1.00 0.00 C HETATM 59 C31 UNL 1 -11.478 0.072 1.750 1.00 0.00 C HETATM 60 C32 UNL 1 -12.393 0.328 0.571 1.00 0.00 C HETATM 61 C33 UNL 1 -12.137 1.714 -0.001 1.00 0.00 C HETATM 62 C34 UNL 1 -10.724 1.764 -0.522 1.00 0.00 C HETATM 63 C35 UNL 1 -9.781 1.567 0.601 1.00 0.00 C HETATM 64 C36 UNL 1 -9.814 2.696 1.574 1.00 0.00 C HETATM 65 C37 UNL 1 -13.806 0.112 0.962 1.00 0.00 C HETATM 66 C38 UNL 1 -14.186 0.897 2.212 1.00 0.00 C HETATM 67 C39 UNL 1 -14.752 0.564 -0.147 1.00 0.00 C HETATM 68 C40 UNL 1 -16.138 -0.004 0.026 1.00 0.00 C HETATM 69 C41 UNL 1 -16.054 -1.512 -0.140 1.00 0.00 C HETATM 70 O18 UNL 1 -16.470 -1.827 -1.445 1.00 0.00 O HETATM 71 C42 UNL 1 -14.644 -1.979 0.024 1.00 0.00 C HETATM 72 C43 UNL 1 -14.003 -1.352 1.275 1.00 0.00 C HETATM 73 C44 UNL 1 -12.745 -2.108 1.519 1.00 0.00 C HETATM 74 C45 UNL 1 -11.675 -1.333 2.231 1.00 0.00 C HETATM 75 O19 UNL 1 -10.497 -2.113 2.085 1.00 0.00 O HETATM 76 H1 UNL 1 -8.614 3.951 -1.448 1.00 0.00 H HETATM 77 H2 UNL 1 -7.202 3.296 -2.266 1.00 0.00 H HETATM 78 H3 UNL 1 -8.620 2.249 -2.196 1.00 0.00 H HETATM 79 H4 UNL 1 -7.426 3.142 0.442 1.00 0.00 H HETATM 80 H5 UNL 1 -5.606 1.497 0.212 1.00 0.00 H HETATM 81 H6 UNL 1 -5.604 2.738 -1.081 1.00 0.00 H HETATM 82 H7 UNL 1 -6.964 0.036 -1.663 1.00 0.00 H HETATM 83 H8 UNL 1 -6.596 1.388 -2.726 1.00 0.00 H HETATM 84 H9 UNL 1 -3.204 -3.266 -1.547 1.00 0.00 H HETATM 85 H10 UNL 1 -3.644 -2.649 -3.142 1.00 0.00 H HETATM 86 H11 UNL 1 -2.036 -0.761 -2.916 1.00 0.00 H HETATM 87 H12 UNL 1 -1.299 -2.399 -2.877 1.00 0.00 H HETATM 88 H13 UNL 1 -1.764 -1.522 -0.096 1.00 0.00 H HETATM 89 H14 UNL 1 0.369 -1.044 1.014 1.00 0.00 H HETATM 90 H15 UNL 1 0.835 0.532 0.204 1.00 0.00 H HETATM 91 H16 UNL 1 2.239 -2.214 0.055 1.00 0.00 H HETATM 92 H17 UNL 1 2.717 -0.812 0.984 1.00 0.00 H HETATM 93 H18 UNL 1 2.364 -1.323 -1.977 1.00 0.00 H HETATM 94 H19 UNL 1 5.093 1.265 -0.920 1.00 0.00 H HETATM 95 H20 UNL 1 5.390 2.121 -2.982 1.00 0.00 H HETATM 96 H21 UNL 1 5.898 -0.899 -3.575 1.00 0.00 H HETATM 97 H22 UNL 1 7.216 -1.917 -2.776 1.00 0.00 H HETATM 98 H23 UNL 1 5.489 -2.264 -2.516 1.00 0.00 H HETATM 99 H24 UNL 1 4.907 -2.010 -0.589 1.00 0.00 H HETATM 100 H25 UNL 1 6.546 -2.007 0.112 1.00 0.00 H HETATM 101 H26 UNL 1 5.431 -0.671 0.535 1.00 0.00 H HETATM 102 H27 UNL 1 8.258 -0.637 -1.291 1.00 0.00 H HETATM 103 H28 UNL 1 7.664 0.714 -2.304 1.00 0.00 H HETATM 104 H29 UNL 1 7.782 3.699 -0.477 1.00 0.00 H HETATM 105 H30 UNL 1 9.891 0.787 4.184 1.00 0.00 H HETATM 106 H31 UNL 1 11.791 0.681 0.540 1.00 0.00 H HETATM 107 H32 UNL 1 10.966 -0.825 -0.055 1.00 0.00 H HETATM 108 H33 UNL 1 12.503 -2.276 0.850 1.00 0.00 H HETATM 109 H34 UNL 1 15.216 -2.143 0.307 1.00 0.00 H HETATM 110 H35 UNL 1 15.407 -1.949 -2.651 1.00 0.00 H HETATM 111 H36 UNL 1 19.735 1.929 -3.778 1.00 0.00 H HETATM 112 H37 UNL 1 18.141 2.059 -4.514 1.00 0.00 H HETATM 113 H38 UNL 1 17.843 3.114 0.576 1.00 0.00 H HETATM 114 H39 UNL 1 14.664 0.796 1.012 1.00 0.00 H HETATM 115 H40 UNL 1 15.814 -0.554 2.942 1.00 0.00 H HETATM 116 H41 UNL 1 13.285 -0.169 2.671 1.00 0.00 H HETATM 117 H42 UNL 1 16.054 -2.124 4.726 1.00 0.00 H HETATM 118 H43 UNL 1 12.775 -3.716 5.353 1.00 0.00 H HETATM 119 H44 UNL 1 -8.508 0.411 -0.601 1.00 0.00 H HETATM 120 H45 UNL 1 -7.126 -0.190 1.240 1.00 0.00 H HETATM 121 H46 UNL 1 -7.315 1.488 2.011 1.00 0.00 H HETATM 122 H47 UNL 1 -9.247 0.945 3.053 1.00 0.00 H HETATM 123 H48 UNL 1 -8.790 -0.744 2.763 1.00 0.00 H HETATM 124 H49 UNL 1 -9.936 -0.546 0.462 1.00 0.00 H HETATM 125 H50 UNL 1 -11.700 0.728 2.623 1.00 0.00 H HETATM 126 H51 UNL 1 -12.087 -0.377 -0.238 1.00 0.00 H HETATM 127 H52 UNL 1 -12.896 1.898 -0.752 1.00 0.00 H HETATM 128 H53 UNL 1 -12.241 2.433 0.856 1.00 0.00 H HETATM 129 H54 UNL 1 -10.596 0.979 -1.300 1.00 0.00 H HETATM 130 H55 UNL 1 -10.626 2.746 -1.026 1.00 0.00 H HETATM 131 H56 UNL 1 -8.835 2.878 2.070 1.00 0.00 H HETATM 132 H57 UNL 1 -10.572 2.581 2.369 1.00 0.00 H HETATM 133 H58 UNL 1 -10.066 3.635 1.027 1.00 0.00 H HETATM 134 H59 UNL 1 -13.459 1.691 2.452 1.00 0.00 H HETATM 135 H60 UNL 1 -15.152 1.460 2.025 1.00 0.00 H HETATM 136 H61 UNL 1 -14.414 0.227 3.050 1.00 0.00 H HETATM 137 H62 UNL 1 -14.802 1.658 -0.100 1.00 0.00 H HETATM 138 H63 UNL 1 -14.354 0.265 -1.143 1.00 0.00 H HETATM 139 H64 UNL 1 -16.773 0.464 -0.756 1.00 0.00 H HETATM 140 H65 UNL 1 -16.594 0.218 0.992 1.00 0.00 H HETATM 141 H66 UNL 1 -16.750 -2.006 0.567 1.00 0.00 H HETATM 142 H67 UNL 1 -15.955 -1.300 -2.118 1.00 0.00 H HETATM 143 H68 UNL 1 -14.060 -1.706 -0.854 1.00 0.00 H HETATM 144 H69 UNL 1 -14.676 -3.089 0.106 1.00 0.00 H HETATM 145 H70 UNL 1 -14.743 -1.490 2.088 1.00 0.00 H HETATM 146 H71 UNL 1 -12.371 -2.618 0.579 1.00 0.00 H HETATM 147 H72 UNL 1 -13.027 -2.963 2.202 1.00 0.00 H HETATM 148 H73 UNL 1 -11.894 -1.385 3.320 1.00 0.00 H HETATM 149 H74 UNL 1 -10.686 -2.979 2.579 1.00 0.00 H CONECT 1 2 76 77 78 CONECT 2 3 55 79 CONECT 3 4 80 81 CONECT 4 5 82 83 CONECT 5 6 6 7 CONECT 7 8 CONECT 8 9 84 85 CONECT 9 10 86 87 CONECT 10 11 88 CONECT 11 12 12 13 CONECT 13 14 89 90 CONECT 14 15 91 92 CONECT 15 16 93 CONECT 16 17 17 18 CONECT 18 19 20 94 CONECT 19 95 CONECT 20 21 22 23 CONECT 21 96 97 98 CONECT 22 99 100 101 CONECT 23 24 102 103 CONECT 24 25 CONECT 25 26 26 27 28 CONECT 27 104 CONECT 28 29 CONECT 29 30 30 31 32 CONECT 31 105 CONECT 32 33 CONECT 33 34 106 107 CONECT 34 35 49 108 CONECT 35 36 CONECT 36 37 47 109 CONECT 37 38 46 CONECT 38 39 39 110 CONECT 39 40 CONECT 40 41 41 46 CONECT 41 42 43 CONECT 42 111 112 CONECT 43 44 44 CONECT 44 45 113 CONECT 45 46 46 CONECT 47 48 49 114 CONECT 48 115 CONECT 49 50 116 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 117 CONECT 54 118 CONECT 55 56 63 119 CONECT 56 57 120 121 CONECT 57 58 122 123 CONECT 58 59 63 124 CONECT 59 60 74 125 CONECT 60 61 65 126 CONECT 61 62 127 128 CONECT 62 63 129 130 CONECT 63 64 CONECT 64 131 132 133 CONECT 65 66 67 72 CONECT 66 134 135 136 CONECT 67 68 137 138 CONECT 68 69 139 140 CONECT 69 70 71 141 CONECT 70 142 CONECT 71 72 143 144 CONECT 72 73 145 CONECT 73 74 146 147 CONECT 74 75 148 CONECT 75 149 END