COMPND HMDB0006895 HETATM 1 C1 UNL 1 -0.053 0.660 -5.634 1.00 0.00 C HETATM 2 C2 UNL 1 0.803 -0.371 -5.002 1.00 0.00 C HETATM 3 C3 UNL 1 0.410 -1.639 -4.950 1.00 0.00 C HETATM 4 C4 UNL 1 -0.889 -2.072 -5.519 1.00 0.00 C HETATM 5 C5 UNL 1 -1.851 -2.507 -4.451 1.00 0.00 C HETATM 6 C6 UNL 1 -1.305 -3.659 -3.591 1.00 0.00 C HETATM 7 C7 UNL 1 -1.064 -4.787 -4.564 1.00 0.00 C HETATM 8 C8 UNL 1 -2.417 -4.049 -2.655 1.00 0.00 C HETATM 9 C9 UNL 1 -2.840 -2.836 -1.816 1.00 0.00 C HETATM 10 C10 UNL 1 -3.856 -3.565 -0.911 1.00 0.00 C HETATM 11 C11 UNL 1 -2.905 -4.674 -0.412 1.00 0.00 C HETATM 12 C12 UNL 1 -2.260 -4.248 0.863 1.00 0.00 C HETATM 13 C13 UNL 1 -0.837 -4.610 1.045 1.00 0.00 C HETATM 14 C14 UNL 1 -0.459 -5.735 0.099 1.00 0.00 C HETATM 15 C15 UNL 1 -0.583 -5.068 -1.292 1.00 0.00 C HETATM 16 C16 UNL 1 -2.045 -5.029 -1.576 1.00 0.00 C HETATM 17 C17 UNL 1 -2.438 -6.413 -2.109 1.00 0.00 C HETATM 18 C18 UNL 1 -0.379 -4.805 2.446 1.00 0.00 C HETATM 19 C19 UNL 1 0.973 -5.545 2.339 1.00 0.00 C HETATM 20 C20 UNL 1 0.006 -3.439 3.026 1.00 0.00 C HETATM 21 C21 UNL 1 0.671 -3.556 4.377 1.00 0.00 C HETATM 22 C22 UNL 1 0.015 -4.558 5.274 1.00 0.00 C HETATM 23 O1 UNL 1 -0.239 -3.930 6.514 1.00 0.00 O HETATM 24 C23 UNL 1 -1.313 -5.019 4.774 1.00 0.00 C HETATM 25 C24 UNL 1 -1.279 -5.562 3.351 1.00 0.00 C HETATM 26 C25 UNL 1 -2.696 -5.725 2.855 1.00 0.00 C HETATM 27 C26 UNL 1 -3.167 -4.565 2.034 1.00 0.00 C HETATM 28 O2 UNL 1 -3.442 -3.462 2.840 1.00 0.00 O HETATM 29 C27 UNL 1 2.096 -0.013 -4.441 1.00 0.00 C HETATM 30 O3 UNL 1 2.445 1.216 -4.472 1.00 0.00 O HETATM 31 S1 UNL 1 3.237 -1.155 -3.715 1.00 0.00 S HETATM 32 C28 UNL 1 4.623 -0.298 -2.920 1.00 0.00 C HETATM 33 C29 UNL 1 5.414 0.486 -3.940 1.00 0.00 C HETATM 34 N1 UNL 1 6.522 1.182 -3.342 1.00 0.00 N HETATM 35 C30 UNL 1 6.357 2.141 -2.298 1.00 0.00 C HETATM 36 O4 UNL 1 5.221 2.388 -1.877 1.00 0.00 O HETATM 37 C31 UNL 1 7.529 2.832 -1.727 1.00 0.00 C HETATM 38 C32 UNL 1 7.277 3.711 -0.572 1.00 0.00 C HETATM 39 N2 UNL 1 6.364 4.821 -0.776 1.00 0.00 N HETATM 40 C33 UNL 1 6.578 5.793 -1.744 1.00 0.00 C HETATM 41 O5 UNL 1 7.640 5.656 -2.459 1.00 0.00 O HETATM 42 C34 UNL 1 5.747 6.941 -2.029 1.00 0.00 C HETATM 43 O6 UNL 1 6.555 7.927 -2.710 1.00 0.00 O HETATM 44 C35 UNL 1 4.487 6.790 -2.788 1.00 0.00 C HETATM 45 C36 UNL 1 4.737 6.170 -4.179 1.00 0.00 C HETATM 46 C37 UNL 1 4.077 8.258 -3.168 1.00 0.00 C HETATM 47 C38 UNL 1 3.364 6.152 -2.079 1.00 0.00 C HETATM 48 O7 UNL 1 3.518 4.873 -1.652 1.00 0.00 O HETATM 49 P1 UNL 1 2.170 4.255 -0.854 1.00 0.00 P HETATM 50 O8 UNL 1 1.259 5.363 -0.354 1.00 0.00 O HETATM 51 O9 UNL 1 1.224 3.292 -1.898 1.00 0.00 O HETATM 52 O10 UNL 1 2.700 3.362 0.464 1.00 0.00 O HETATM 53 P2 UNL 1 1.556 2.222 0.952 1.00 0.00 P HETATM 54 O11 UNL 1 1.249 1.306 -0.218 1.00 0.00 O HETATM 55 O12 UNL 1 2.188 1.250 2.181 1.00 0.00 O HETATM 56 O13 UNL 1 0.111 2.966 1.398 1.00 0.00 O HETATM 57 C39 UNL 1 -0.980 2.095 1.305 1.00 0.00 C HETATM 58 C40 UNL 1 -2.202 2.843 1.702 1.00 0.00 C HETATM 59 O14 UNL 1 -3.368 2.083 1.640 1.00 0.00 O HETATM 60 C41 UNL 1 -4.325 2.801 2.361 1.00 0.00 C HETATM 61 N3 UNL 1 -5.270 1.887 2.949 1.00 0.00 N HETATM 62 C42 UNL 1 -5.493 1.531 4.218 1.00 0.00 C HETATM 63 N4 UNL 1 -6.501 0.631 4.276 1.00 0.00 N HETATM 64 C43 UNL 1 -6.935 0.400 3.045 1.00 0.00 C HETATM 65 C44 UNL 1 -7.927 -0.416 2.547 1.00 0.00 C HETATM 66 N5 UNL 1 -8.742 -1.240 3.348 1.00 0.00 N HETATM 67 N6 UNL 1 -8.124 -0.423 1.207 1.00 0.00 N HETATM 68 C45 UNL 1 -7.386 0.334 0.378 1.00 0.00 C HETATM 69 N7 UNL 1 -6.425 1.119 0.901 1.00 0.00 N HETATM 70 C46 UNL 1 -6.158 1.192 2.210 1.00 0.00 C HETATM 71 C47 UNL 1 -3.604 3.600 3.392 1.00 0.00 C HETATM 72 O15 UNL 1 -3.634 4.942 2.962 1.00 0.00 O HETATM 73 C48 UNL 1 -2.150 3.149 3.185 1.00 0.00 C HETATM 74 O16 UNL 1 -1.272 4.188 3.400 1.00 0.00 O HETATM 75 P3 UNL 1 -0.150 3.858 4.621 1.00 0.00 P HETATM 76 O17 UNL 1 0.485 2.512 4.437 1.00 0.00 O HETATM 77 O18 UNL 1 -0.998 3.851 6.090 1.00 0.00 O HETATM 78 O19 UNL 1 1.038 5.048 4.603 1.00 0.00 O HETATM 79 H1 UNL 1 -0.052 0.604 -6.726 1.00 0.00 H HETATM 80 H2 UNL 1 0.333 1.673 -5.378 1.00 0.00 H HETATM 81 H3 UNL 1 -1.097 0.644 -5.263 1.00 0.00 H HETATM 82 H4 UNL 1 1.050 -2.403 -4.476 1.00 0.00 H HETATM 83 H5 UNL 1 -0.766 -2.934 -6.235 1.00 0.00 H HETATM 84 H6 UNL 1 -1.300 -1.186 -6.090 1.00 0.00 H HETATM 85 H7 UNL 1 -2.004 -1.662 -3.743 1.00 0.00 H HETATM 86 H8 UNL 1 -2.801 -2.768 -4.912 1.00 0.00 H HETATM 87 H9 UNL 1 -0.373 -3.375 -3.138 1.00 0.00 H HETATM 88 H10 UNL 1 -2.004 -4.859 -5.184 1.00 0.00 H HETATM 89 H11 UNL 1 -0.920 -5.771 -4.131 1.00 0.00 H HETATM 90 H12 UNL 1 -0.207 -4.564 -5.251 1.00 0.00 H HETATM 91 H13 UNL 1 -3.312 -4.417 -3.173 1.00 0.00 H HETATM 92 H14 UNL 1 -3.409 -2.098 -2.364 1.00 0.00 H HETATM 93 H15 UNL 1 -2.009 -2.478 -1.195 1.00 0.00 H HETATM 94 H16 UNL 1 -4.194 -2.918 -0.099 1.00 0.00 H HETATM 95 H17 UNL 1 -4.634 -3.951 -1.577 1.00 0.00 H HETATM 96 H18 UNL 1 -3.567 -5.530 -0.203 1.00 0.00 H HETATM 97 H19 UNL 1 -2.285 -3.109 0.832 1.00 0.00 H HETATM 98 H20 UNL 1 -0.193 -3.746 0.665 1.00 0.00 H HETATM 99 H21 UNL 1 0.544 -6.125 0.242 1.00 0.00 H HETATM 100 H22 UNL 1 -1.171 -6.552 0.095 1.00 0.00 H HETATM 101 H23 UNL 1 -0.169 -4.061 -1.211 1.00 0.00 H HETATM 102 H24 UNL 1 -0.046 -5.761 -1.944 1.00 0.00 H HETATM 103 H25 UNL 1 -3.042 -6.954 -1.341 1.00 0.00 H HETATM 104 H26 UNL 1 -2.941 -6.370 -3.081 1.00 0.00 H HETATM 105 H27 UNL 1 -1.510 -7.000 -2.219 1.00 0.00 H HETATM 106 H28 UNL 1 1.625 -5.055 1.589 1.00 0.00 H HETATM 107 H29 UNL 1 1.544 -5.463 3.305 1.00 0.00 H HETATM 108 H30 UNL 1 0.799 -6.617 2.181 1.00 0.00 H HETATM 109 H31 UNL 1 0.787 -3.036 2.329 1.00 0.00 H HETATM 110 H32 UNL 1 -0.811 -2.715 3.000 1.00 0.00 H HETATM 111 H33 UNL 1 1.776 -3.708 4.300 1.00 0.00 H HETATM 112 H34 UNL 1 0.586 -2.517 4.819 1.00 0.00 H HETATM 113 H35 UNL 1 0.622 -5.441 5.513 1.00 0.00 H HETATM 114 H36 UNL 1 0.495 -4.135 7.136 1.00 0.00 H HETATM 115 H37 UNL 1 -2.020 -4.175 4.882 1.00 0.00 H HETATM 116 H38 UNL 1 -1.679 -5.829 5.445 1.00 0.00 H HETATM 117 H39 UNL 1 -0.879 -6.599 3.455 1.00 0.00 H HETATM 118 H40 UNL 1 -3.353 -5.776 3.750 1.00 0.00 H HETATM 119 H41 UNL 1 -2.857 -6.705 2.329 1.00 0.00 H HETATM 120 H42 UNL 1 -4.163 -4.869 1.613 1.00 0.00 H HETATM 121 H43 UNL 1 -4.359 -3.517 3.199 1.00 0.00 H HETATM 122 H44 UNL 1 5.343 -1.068 -2.514 1.00 0.00 H HETATM 123 H45 UNL 1 4.214 0.336 -2.126 1.00 0.00 H HETATM 124 H46 UNL 1 5.814 -0.256 -4.659 1.00 0.00 H HETATM 125 H47 UNL 1 4.772 1.178 -4.533 1.00 0.00 H HETATM 126 H48 UNL 1 7.493 0.978 -3.686 1.00 0.00 H HETATM 127 H49 UNL 1 8.076 3.371 -2.561 1.00 0.00 H HETATM 128 H50 UNL 1 8.298 2.058 -1.411 1.00 0.00 H HETATM 129 H51 UNL 1 6.933 3.068 0.278 1.00 0.00 H HETATM 130 H52 UNL 1 8.238 4.168 -0.229 1.00 0.00 H HETATM 131 H53 UNL 1 5.520 4.911 -0.135 1.00 0.00 H HETATM 132 H54 UNL 1 5.490 7.437 -1.052 1.00 0.00 H HETATM 133 H55 UNL 1 7.089 8.400 -1.992 1.00 0.00 H HETATM 134 H56 UNL 1 5.213 6.916 -4.822 1.00 0.00 H HETATM 135 H57 UNL 1 5.299 5.214 -4.086 1.00 0.00 H HETATM 136 H58 UNL 1 3.724 5.946 -4.571 1.00 0.00 H HETATM 137 H59 UNL 1 5.017 8.731 -3.514 1.00 0.00 H HETATM 138 H60 UNL 1 3.324 8.120 -3.951 1.00 0.00 H HETATM 139 H61 UNL 1 3.742 8.789 -2.271 1.00 0.00 H HETATM 140 H62 UNL 1 2.441 6.152 -2.747 1.00 0.00 H HETATM 141 H63 UNL 1 3.041 6.790 -1.198 1.00 0.00 H HETATM 142 H64 UNL 1 1.779 2.499 -2.152 1.00 0.00 H HETATM 143 H65 UNL 1 1.846 0.313 2.084 1.00 0.00 H HETATM 144 H66 UNL 1 -0.869 1.198 1.935 1.00 0.00 H HETATM 145 H67 UNL 1 -1.074 1.840 0.221 1.00 0.00 H HETATM 146 H68 UNL 1 -2.321 3.784 1.124 1.00 0.00 H HETATM 147 H69 UNL 1 -4.933 3.453 1.671 1.00 0.00 H HETATM 148 H70 UNL 1 -4.962 1.893 5.075 1.00 0.00 H HETATM 149 H71 UNL 1 -9.658 -0.858 3.690 1.00 0.00 H HETATM 150 H72 UNL 1 -8.429 -2.199 3.587 1.00 0.00 H HETATM 151 H73 UNL 1 -7.572 0.303 -0.700 1.00 0.00 H HETATM 152 H74 UNL 1 -3.944 3.505 4.418 1.00 0.00 H HETATM 153 H75 UNL 1 -3.720 5.021 1.995 1.00 0.00 H HETATM 154 H76 UNL 1 -1.962 2.254 3.774 1.00 0.00 H HETATM 155 H77 UNL 1 -1.754 4.486 6.006 1.00 0.00 H HETATM 156 H78 UNL 1 1.184 5.301 3.646 1.00 0.00 H CONECT 1 2 79 80 81 CONECT 2 3 3 29 CONECT 3 4 82 CONECT 4 5 83 84 CONECT 5 6 85 86 CONECT 6 7 8 87 CONECT 7 88 89 90 CONECT 8 9 16 91 CONECT 9 10 92 93 CONECT 10 11 94 95 CONECT 11 12 16 96 CONECT 12 13 27 97 CONECT 13 14 18 98 CONECT 14 15 99 100 CONECT 15 16 101 102 CONECT 16 17 CONECT 17 103 104 105 CONECT 18 19 20 25 CONECT 19 106 107 108 CONECT 20 21 109 110 CONECT 21 22 111 112 CONECT 22 23 24 113 CONECT 23 114 CONECT 24 25 115 116 CONECT 25 26 117 CONECT 26 27 118 119 CONECT 27 28 120 CONECT 28 121 CONECT 29 30 30 31 CONECT 31 32 CONECT 32 33 122 123 CONECT 33 34 124 125 CONECT 34 35 126 CONECT 35 36 36 37 CONECT 37 38 127 128 CONECT 38 39 129 130 CONECT 39 40 131 CONECT 40 41 41 42 CONECT 42 43 44 132 CONECT 43 133 CONECT 44 45 46 47 CONECT 45 134 135 136 CONECT 46 137 138 139 CONECT 47 48 140 141 CONECT 48 49 CONECT 49 50 50 51 52 CONECT 51 142 CONECT 52 53 CONECT 53 54 54 55 56 CONECT 55 143 CONECT 56 57 CONECT 57 58 144 145 CONECT 58 59 73 146 CONECT 59 60 CONECT 60 61 71 147 CONECT 61 62 70 CONECT 62 63 63 148 CONECT 63 64 CONECT 64 65 65 70 CONECT 65 66 67 CONECT 66 149 150 CONECT 67 68 68 CONECT 68 69 151 CONECT 69 70 70 CONECT 71 72 73 152 CONECT 72 153 CONECT 73 74 154 CONECT 74 75 CONECT 75 76 76 77 78 CONECT 77 155 CONECT 78 156 END