COMPND HMDB0060305 HETATM 1 C1 UNL 1 3.963 2.585 -1.709 1.00 0.00 C HETATM 2 C2 UNL 1 4.094 1.074 -1.448 1.00 0.00 C HETATM 3 C3 UNL 1 5.277 0.537 -2.261 1.00 0.00 C HETATM 4 C4 UNL 1 5.538 -0.923 -2.046 1.00 0.00 C HETATM 5 C5 UNL 1 5.899 -1.307 -0.675 1.00 0.00 C HETATM 6 C6 UNL 1 7.120 -0.703 -0.049 1.00 0.00 C HETATM 7 C7 UNL 1 7.049 -1.348 1.399 1.00 0.00 C HETATM 8 C8 UNL 1 8.441 -1.214 -0.530 1.00 0.00 C HETATM 9 C9 UNL 1 8.655 -1.134 -2.034 1.00 0.00 C HETATM 10 C10 UNL 1 10.172 -1.226 -2.210 1.00 0.00 C HETATM 11 C11 UNL 1 10.731 -1.066 -0.823 1.00 0.00 C HETATM 12 C12 UNL 1 12.023 -0.301 -0.804 1.00 0.00 C HETATM 13 C13 UNL 1 12.360 -0.037 0.645 1.00 0.00 C HETATM 14 C14 UNL 1 11.258 0.629 1.386 1.00 0.00 C HETATM 15 C15 UNL 1 9.907 -0.112 1.261 1.00 0.00 C HETATM 16 O1 UNL 1 10.047 -1.319 1.893 1.00 0.00 O HETATM 17 C16 UNL 1 9.602 -0.262 -0.160 1.00 0.00 C HETATM 18 C17 UNL 1 9.493 1.041 -0.917 1.00 0.00 C HETATM 19 C18 UNL 1 13.594 0.839 0.771 1.00 0.00 C HETATM 20 C19 UNL 1 13.128 2.271 0.475 1.00 0.00 C HETATM 21 C20 UNL 1 14.088 0.749 2.166 1.00 0.00 C HETATM 22 C21 UNL 1 15.552 0.470 2.297 1.00 0.00 C HETATM 23 C22 UNL 1 16.282 1.313 1.280 1.00 0.00 C HETATM 24 O2 UNL 1 17.658 1.137 1.547 1.00 0.00 O HETATM 25 C23 UNL 1 15.954 0.861 -0.096 1.00 0.00 C HETATM 26 C24 UNL 1 14.540 0.450 -0.305 1.00 0.00 C HETATM 27 C25 UNL 1 14.408 -1.040 -0.612 1.00 0.00 C HETATM 28 C26 UNL 1 13.094 -1.216 -1.361 1.00 0.00 C HETATM 29 O3 UNL 1 12.703 -2.552 -1.164 1.00 0.00 O HETATM 30 C27 UNL 1 2.819 0.518 -2.012 1.00 0.00 C HETATM 31 O4 UNL 1 2.900 -0.179 -3.054 1.00 0.00 O HETATM 32 S1 UNL 1 1.235 0.759 -1.348 1.00 0.00 S HETATM 33 C28 UNL 1 1.177 1.529 0.253 1.00 0.00 C HETATM 34 C29 UNL 1 1.650 0.592 1.346 1.00 0.00 C HETATM 35 N1 UNL 1 0.869 -0.584 1.336 1.00 0.00 N HETATM 36 C30 UNL 1 -0.350 -0.832 1.330 1.00 0.00 C HETATM 37 O5 UNL 1 -0.690 -2.217 1.317 1.00 0.00 O HETATM 38 C31 UNL 1 -1.502 0.075 1.331 1.00 0.00 C HETATM 39 C32 UNL 1 -2.761 -0.607 1.908 1.00 0.00 C HETATM 40 N2 UNL 1 -3.788 0.380 1.838 1.00 0.00 N HETATM 41 C33 UNL 1 -5.023 0.144 1.916 1.00 0.00 C HETATM 42 O6 UNL 1 -5.865 1.268 1.822 1.00 0.00 O HETATM 43 C34 UNL 1 -5.603 -1.167 2.089 1.00 0.00 C HETATM 44 O7 UNL 1 -4.642 -2.119 2.537 1.00 0.00 O HETATM 45 C35 UNL 1 -6.296 -1.792 0.932 1.00 0.00 C HETATM 46 C36 UNL 1 -6.833 -3.168 1.367 1.00 0.00 C HETATM 47 C37 UNL 1 -5.345 -2.084 -0.222 1.00 0.00 C HETATM 48 C38 UNL 1 -7.452 -1.044 0.347 1.00 0.00 C HETATM 49 O8 UNL 1 -7.025 0.178 -0.127 1.00 0.00 O HETATM 50 P1 UNL 1 -8.321 1.021 -0.792 1.00 0.00 P HETATM 51 O9 UNL 1 -8.573 2.287 0.010 1.00 0.00 O HETATM 52 O10 UNL 1 -7.828 1.543 -2.336 1.00 0.00 O HETATM 53 O11 UNL 1 -9.687 0.045 -0.888 1.00 0.00 O HETATM 54 P2 UNL 1 -10.336 0.261 -2.452 1.00 0.00 P HETATM 55 O12 UNL 1 -10.036 1.705 -2.839 1.00 0.00 O HETATM 56 O13 UNL 1 -9.426 -0.711 -3.498 1.00 0.00 O HETATM 57 O14 UNL 1 -11.971 -0.071 -2.516 1.00 0.00 O HETATM 58 C39 UNL 1 -12.492 -0.605 -1.356 1.00 0.00 C HETATM 59 C40 UNL 1 -13.963 -0.849 -1.570 1.00 0.00 C HETATM 60 O15 UNL 1 -14.578 -1.389 -0.448 1.00 0.00 O HETATM 61 C41 UNL 1 -15.917 -1.133 -0.520 1.00 0.00 C HETATM 62 N3 UNL 1 -16.329 -0.487 0.725 1.00 0.00 N HETATM 63 C42 UNL 1 -15.535 -0.082 1.736 1.00 0.00 C HETATM 64 N4 UNL 1 -16.276 0.473 2.726 1.00 0.00 N HETATM 65 C43 UNL 1 -17.554 0.429 2.358 1.00 0.00 C HETATM 66 C44 UNL 1 -18.730 0.835 2.945 1.00 0.00 C HETATM 67 N5 UNL 1 -18.790 1.453 4.216 1.00 0.00 N HETATM 68 N6 UNL 1 -19.883 0.635 2.281 1.00 0.00 N HETATM 69 C45 UNL 1 -19.912 0.050 1.062 1.00 0.00 C HETATM 70 N7 UNL 1 -18.762 -0.345 0.493 1.00 0.00 N HETATM 71 C46 UNL 1 -17.588 -0.167 1.117 1.00 0.00 C HETATM 72 C47 UNL 1 -16.158 -0.134 -1.631 1.00 0.00 C HETATM 73 O16 UNL 1 -16.548 -0.754 -2.809 1.00 0.00 O HETATM 74 C48 UNL 1 -14.751 0.398 -1.812 1.00 0.00 C HETATM 75 O17 UNL 1 -14.559 0.934 -3.078 1.00 0.00 O HETATM 76 P3 UNL 1 -14.054 2.534 -2.876 1.00 0.00 P HETATM 77 O18 UNL 1 -12.867 2.863 -3.749 1.00 0.00 O HETATM 78 O19 UNL 1 -13.603 2.813 -1.271 1.00 0.00 O HETATM 79 O20 UNL 1 -15.361 3.567 -3.215 1.00 0.00 O HETATM 80 H1 UNL 1 4.403 2.744 -2.714 1.00 0.00 H HETATM 81 H2 UNL 1 2.908 2.847 -1.773 1.00 0.00 H HETATM 82 H3 UNL 1 4.555 3.175 -0.981 1.00 0.00 H HETATM 83 H4 UNL 1 4.149 0.812 -0.402 1.00 0.00 H HETATM 84 H5 UNL 1 4.974 0.659 -3.325 1.00 0.00 H HETATM 85 H6 UNL 1 6.174 1.168 -2.130 1.00 0.00 H HETATM 86 H7 UNL 1 6.245 -1.238 -2.819 1.00 0.00 H HETATM 87 H8 UNL 1 4.577 -1.458 -2.359 1.00 0.00 H HETATM 88 H9 UNL 1 5.002 -1.136 -0.010 1.00 0.00 H HETATM 89 H10 UNL 1 6.042 -2.426 -0.621 1.00 0.00 H HETATM 90 H11 UNL 1 7.145 0.341 0.135 1.00 0.00 H HETATM 91 H12 UNL 1 7.404 -0.648 2.133 1.00 0.00 H HETATM 92 H13 UNL 1 5.952 -1.521 1.624 1.00 0.00 H HETATM 93 H14 UNL 1 7.597 -2.297 1.402 1.00 0.00 H HETATM 94 H15 UNL 1 8.734 -2.206 -0.197 1.00 0.00 H HETATM 95 H16 UNL 1 8.331 -0.204 -2.497 1.00 0.00 H HETATM 96 H17 UNL 1 8.250 -2.072 -2.518 1.00 0.00 H HETATM 97 H18 UNL 1 10.456 -2.272 -2.532 1.00 0.00 H HETATM 98 H19 UNL 1 10.572 -0.552 -2.963 1.00 0.00 H HETATM 99 H20 UNL 1 10.872 -2.021 -0.319 1.00 0.00 H HETATM 100 H21 UNL 1 12.015 0.600 -1.431 1.00 0.00 H HETATM 101 H22 UNL 1 12.581 -1.009 1.109 1.00 0.00 H HETATM 102 H23 UNL 1 11.148 1.703 1.223 1.00 0.00 H HETATM 103 H24 UNL 1 11.501 0.520 2.481 1.00 0.00 H HETATM 104 H25 UNL 1 9.198 0.585 1.774 1.00 0.00 H HETATM 105 H26 UNL 1 10.162 -1.237 2.875 1.00 0.00 H HETATM 106 H27 UNL 1 9.851 1.904 -0.315 1.00 0.00 H HETATM 107 H28 UNL 1 8.423 1.243 -1.100 1.00 0.00 H HETATM 108 H29 UNL 1 9.998 1.052 -1.887 1.00 0.00 H HETATM 109 H30 UNL 1 14.021 2.797 0.031 1.00 0.00 H HETATM 110 H31 UNL 1 12.354 2.286 -0.322 1.00 0.00 H HETATM 111 H32 UNL 1 12.846 2.812 1.376 1.00 0.00 H HETATM 112 H33 UNL 1 13.900 1.726 2.702 1.00 0.00 H HETATM 113 H34 UNL 1 13.540 -0.007 2.799 1.00 0.00 H HETATM 114 H35 UNL 1 15.879 0.834 3.300 1.00 0.00 H HETATM 115 H36 UNL 1 15.823 -0.596 2.243 1.00 0.00 H HETATM 116 H37 UNL 1 16.027 2.374 1.481 1.00 0.00 H HETATM 117 H38 UNL 1 18.197 1.877 1.171 1.00 0.00 H HETATM 118 H39 UNL 1 16.290 1.648 -0.815 1.00 0.00 H HETATM 119 H40 UNL 1 16.597 -0.031 -0.321 1.00 0.00 H HETATM 120 H41 UNL 1 14.188 0.956 -1.254 1.00 0.00 H HETATM 121 H42 UNL 1 15.236 -1.306 -1.307 1.00 0.00 H HETATM 122 H43 UNL 1 14.383 -1.654 0.287 1.00 0.00 H HETATM 123 H44 UNL 1 13.227 -1.060 -2.445 1.00 0.00 H HETATM 124 H45 UNL 1 12.890 -2.748 -0.203 1.00 0.00 H HETATM 125 H46 UNL 1 0.155 1.893 0.490 1.00 0.00 H HETATM 126 H47 UNL 1 1.857 2.432 0.314 1.00 0.00 H HETATM 127 H48 UNL 1 2.728 0.438 1.353 1.00 0.00 H HETATM 128 H49 UNL 1 1.440 1.114 2.339 1.00 0.00 H HETATM 129 H50 UNL 1 -0.977 -2.587 2.237 1.00 0.00 H HETATM 130 H51 UNL 1 -1.696 0.417 0.303 1.00 0.00 H HETATM 131 H52 UNL 1 -1.370 0.973 1.973 1.00 0.00 H HETATM 132 H53 UNL 1 -2.516 -0.969 2.908 1.00 0.00 H HETATM 133 H54 UNL 1 -2.938 -1.447 1.189 1.00 0.00 H HETATM 134 H55 UNL 1 -5.562 2.207 1.956 1.00 0.00 H HETATM 135 H56 UNL 1 -6.316 -1.112 2.964 1.00 0.00 H HETATM 136 H57 UNL 1 -4.548 -2.093 3.514 1.00 0.00 H HETATM 137 H58 UNL 1 -7.693 -3.027 2.045 1.00 0.00 H HETATM 138 H59 UNL 1 -7.049 -3.757 0.466 1.00 0.00 H HETATM 139 H60 UNL 1 -5.972 -3.655 1.891 1.00 0.00 H HETATM 140 H61 UNL 1 -4.790 -1.184 -0.500 1.00 0.00 H HETATM 141 H62 UNL 1 -4.619 -2.855 0.107 1.00 0.00 H HETATM 142 H63 UNL 1 -5.937 -2.410 -1.103 1.00 0.00 H HETATM 143 H64 UNL 1 -8.191 -0.892 1.175 1.00 0.00 H HETATM 144 H65 UNL 1 -7.988 -1.640 -0.429 1.00 0.00 H HETATM 145 H66 UNL 1 -6.863 1.456 -2.461 1.00 0.00 H HETATM 146 H67 UNL 1 -9.988 -1.298 -4.058 1.00 0.00 H HETATM 147 H68 UNL 1 -12.039 -1.560 -1.068 1.00 0.00 H HETATM 148 H69 UNL 1 -12.327 0.115 -0.542 1.00 0.00 H HETATM 149 H70 UNL 1 -14.113 -1.540 -2.401 1.00 0.00 H HETATM 150 H71 UNL 1 -16.496 -2.074 -0.683 1.00 0.00 H HETATM 151 H72 UNL 1 -14.444 -0.191 1.743 1.00 0.00 H HETATM 152 H73 UNL 1 -18.478 2.437 4.304 1.00 0.00 H HETATM 153 H74 UNL 1 -19.132 0.949 5.037 1.00 0.00 H HETATM 154 H75 UNL 1 -20.888 -0.075 0.591 1.00 0.00 H HETATM 155 H76 UNL 1 -16.856 0.672 -1.327 1.00 0.00 H HETATM 156 H77 UNL 1 -15.874 -0.646 -3.526 1.00 0.00 H HETATM 157 H78 UNL 1 -14.529 1.124 -1.006 1.00 0.00 H HETATM 158 H79 UNL 1 -14.369 3.191 -0.767 1.00 0.00 H HETATM 159 H80 UNL 1 -15.956 3.668 -2.414 1.00 0.00 H CONECT 1 2 80 81 82 CONECT 2 3 30 83 CONECT 3 4 84 85 CONECT 4 5 86 87 CONECT 5 6 88 89 CONECT 6 7 8 90 CONECT 7 91 92 93 CONECT 8 9 17 94 CONECT 9 10 95 96 CONECT 10 11 97 98 CONECT 11 12 17 99 CONECT 12 13 28 100 CONECT 13 14 19 101 CONECT 14 15 102 103 CONECT 15 16 17 104 CONECT 16 105 CONECT 17 18 CONECT 18 106 107 108 CONECT 19 20 21 26 CONECT 20 109 110 111 CONECT 21 22 112 113 CONECT 22 23 114 115 CONECT 23 24 25 116 CONECT 24 117 CONECT 25 26 118 119 CONECT 26 27 120 CONECT 27 28 121 122 CONECT 28 29 123 CONECT 29 124 CONECT 30 31 31 32 CONECT 32 33 CONECT 33 34 125 126 CONECT 34 35 127 128 CONECT 35 36 36 CONECT 36 37 38 CONECT 37 129 CONECT 38 39 130 131 CONECT 39 40 132 133 CONECT 40 41 41 CONECT 41 42 43 CONECT 42 134 CONECT 43 44 45 135 CONECT 44 136 CONECT 45 46 47 48 CONECT 46 137 138 139 CONECT 47 140 141 142 CONECT 48 49 143 144 CONECT 49 50 CONECT 50 51 51 52 53 CONECT 52 145 CONECT 53 54 CONECT 54 55 55 56 57 CONECT 56 146 CONECT 57 58 CONECT 58 59 147 148 CONECT 59 60 74 149 CONECT 60 61 CONECT 61 62 72 150 CONECT 62 63 71 CONECT 63 64 64 151 CONECT 64 65 CONECT 65 66 66 71 CONECT 66 67 68 CONECT 67 152 153 CONECT 68 69 69 CONECT 69 70 154 CONECT 70 71 71 CONECT 72 73 74 155 CONECT 73 156 CONECT 74 75 157 CONECT 75 76 CONECT 76 77 77 78 79 CONECT 78 158 CONECT 79 159 END