COMPND HMDB0031023 HETATM 1 C1 UNL 1 8.012 1.518 -2.576 1.00 0.00 C HETATM 2 C2 UNL 1 6.511 1.312 -2.323 1.00 0.00 C HETATM 3 C3 UNL 1 5.839 2.579 -2.876 1.00 0.00 C HETATM 4 C4 UNL 1 6.119 0.139 -3.173 1.00 0.00 C HETATM 5 C5 UNL 1 6.704 -1.079 -2.536 1.00 0.00 C HETATM 6 C6 UNL 1 6.246 -1.331 -1.114 1.00 0.00 C HETATM 7 C7 UNL 1 7.514 -1.807 -0.399 1.00 0.00 C HETATM 8 O1 UNL 1 7.651 -3.002 -0.089 1.00 0.00 O HETATM 9 O2 UNL 1 8.511 -0.910 -0.096 1.00 0.00 O HETATM 10 C8 UNL 1 9.697 -1.321 0.555 1.00 0.00 C HETATM 11 O3 UNL 1 9.726 -0.651 1.763 1.00 0.00 O HETATM 12 C9 UNL 1 10.941 -0.308 2.264 1.00 0.00 C HETATM 13 C10 UNL 1 11.678 -1.441 2.962 1.00 0.00 C HETATM 14 O4 UNL 1 10.905 -1.905 4.045 1.00 0.00 O HETATM 15 C11 UNL 1 11.843 0.463 1.338 1.00 0.00 C HETATM 16 O5 UNL 1 13.175 0.124 1.577 1.00 0.00 O HETATM 17 C12 UNL 1 11.490 0.290 -0.117 1.00 0.00 C HETATM 18 O6 UNL 1 12.651 0.380 -0.877 1.00 0.00 O HETATM 19 C13 UNL 1 10.829 -1.032 -0.373 1.00 0.00 C HETATM 20 O7 UNL 1 11.768 -2.060 -0.415 1.00 0.00 O HETATM 21 C14 UNL 1 5.325 -2.518 -1.039 1.00 0.00 C HETATM 22 C15 UNL 1 3.929 -2.131 -1.372 1.00 0.00 C HETATM 23 C16 UNL 1 3.347 -1.205 -0.352 1.00 0.00 C HETATM 24 C17 UNL 1 3.068 -2.025 0.912 1.00 0.00 C HETATM 25 C18 UNL 1 4.337 -0.153 0.040 1.00 0.00 C HETATM 26 C19 UNL 1 3.884 0.832 0.784 1.00 0.00 C HETATM 27 C20 UNL 1 2.479 0.957 1.240 1.00 0.00 C HETATM 28 C21 UNL 1 1.516 0.166 0.447 1.00 0.00 C HETATM 29 C22 UNL 1 0.217 0.900 0.154 1.00 0.00 C HETATM 30 C23 UNL 1 0.371 2.241 -0.441 1.00 0.00 C HETATM 31 C24 UNL 1 -0.388 1.112 1.568 1.00 0.00 C HETATM 32 C25 UNL 1 -1.762 1.653 1.468 1.00 0.00 C HETATM 33 C26 UNL 1 -2.658 0.633 0.745 1.00 0.00 C HETATM 34 O8 UNL 1 -3.972 1.113 0.775 1.00 0.00 O HETATM 35 C27 UNL 1 -4.876 0.382 1.474 1.00 0.00 C HETATM 36 O9 UNL 1 -5.071 1.039 2.721 1.00 0.00 O HETATM 37 C28 UNL 1 -5.884 0.270 3.539 1.00 0.00 C HETATM 38 C29 UNL 1 -5.795 0.774 4.912 1.00 0.00 C HETATM 39 O10 UNL 1 -6.426 0.256 5.877 1.00 0.00 O HETATM 40 O11 UNL 1 -4.997 1.858 5.199 1.00 0.00 O HETATM 41 C30 UNL 1 -7.270 0.362 2.945 1.00 0.00 C HETATM 42 O12 UNL 1 -8.243 -0.080 3.841 1.00 0.00 O HETATM 43 C31 UNL 1 -7.231 -0.450 1.672 1.00 0.00 C HETATM 44 O13 UNL 1 -7.059 -1.759 2.024 1.00 0.00 O HETATM 45 C32 UNL 1 -8.160 -2.562 1.722 1.00 0.00 C HETATM 46 O14 UNL 1 -7.720 -3.427 0.722 1.00 0.00 O HETATM 47 C33 UNL 1 -8.405 -3.196 -0.444 1.00 0.00 C HETATM 48 C34 UNL 1 -8.003 -4.076 -1.571 1.00 0.00 C HETATM 49 O15 UNL 1 -7.128 -4.971 -1.499 1.00 0.00 O HETATM 50 O16 UNL 1 -8.631 -3.902 -2.789 1.00 0.00 O HETATM 51 C35 UNL 1 -8.647 -3.373 2.871 1.00 0.00 C HETATM 52 O17 UNL 1 -7.670 -4.254 3.325 1.00 0.00 O HETATM 53 C36 UNL 1 -9.874 -4.105 2.499 1.00 0.00 C HETATM 54 O18 UNL 1 -9.935 -5.350 2.613 1.00 0.00 O HETATM 55 O19 UNL 1 -10.975 -3.423 2.018 1.00 0.00 O HETATM 56 C37 UNL 1 -6.163 0.140 0.788 1.00 0.00 C HETATM 57 O20 UNL 1 -6.720 1.331 0.256 1.00 0.00 O HETATM 58 C38 UNL 1 -6.887 1.295 -1.104 1.00 0.00 C HETATM 59 O21 UNL 1 -8.245 1.214 -1.412 1.00 0.00 O HETATM 60 C39 UNL 1 -8.890 2.419 -1.228 1.00 0.00 C HETATM 61 C40 UNL 1 -10.369 2.371 -1.407 1.00 0.00 C HETATM 62 O22 UNL 1 -10.846 3.684 -1.175 1.00 0.00 O HETATM 63 C41 UNL 1 -8.329 3.509 -2.118 1.00 0.00 C HETATM 64 O23 UNL 1 -8.551 3.284 -3.463 1.00 0.00 O HETATM 65 C42 UNL 1 -6.893 3.703 -1.773 1.00 0.00 C HETATM 66 O24 UNL 1 -6.347 4.627 -2.660 1.00 0.00 O HETATM 67 C43 UNL 1 -6.156 2.376 -1.833 1.00 0.00 C HETATM 68 O25 UNL 1 -6.051 2.021 -3.175 1.00 0.00 O HETATM 69 C44 UNL 1 -2.132 0.341 -0.617 1.00 0.00 C HETATM 70 C45 UNL 1 -2.829 -0.959 -1.095 1.00 0.00 C HETATM 71 C46 UNL 1 -2.416 1.350 -1.670 1.00 0.00 C HETATM 72 C47 UNL 1 -0.684 -0.068 -0.526 1.00 0.00 C HETATM 73 C48 UNL 1 -0.136 -0.650 -1.788 1.00 0.00 C HETATM 74 C49 UNL 1 1.135 -1.427 -1.415 1.00 0.00 C HETATM 75 C50 UNL 1 2.107 -0.459 -0.784 1.00 0.00 C HETATM 76 C51 UNL 1 2.493 0.515 -1.861 1.00 0.00 C HETATM 77 C52 UNL 1 5.774 -0.156 -0.366 1.00 0.00 C HETATM 78 C53 UNL 1 6.226 1.175 -0.873 1.00 0.00 C HETATM 79 H1 UNL 1 8.613 1.298 -1.662 1.00 0.00 H HETATM 80 H2 UNL 1 8.357 0.963 -3.472 1.00 0.00 H HETATM 81 H3 UNL 1 8.188 2.594 -2.823 1.00 0.00 H HETATM 82 H4 UNL 1 5.819 2.506 -3.971 1.00 0.00 H HETATM 83 H5 UNL 1 4.892 2.738 -2.373 1.00 0.00 H HETATM 84 H6 UNL 1 6.525 3.409 -2.545 1.00 0.00 H HETATM 85 H7 UNL 1 5.072 0.075 -3.445 1.00 0.00 H HETATM 86 H8 UNL 1 6.674 0.267 -4.149 1.00 0.00 H HETATM 87 H9 UNL 1 7.820 -0.929 -2.571 1.00 0.00 H HETATM 88 H10 UNL 1 6.550 -1.988 -3.174 1.00 0.00 H HETATM 89 H11 UNL 1 9.626 -2.426 0.695 1.00 0.00 H HETATM 90 H12 UNL 1 10.721 0.420 3.110 1.00 0.00 H HETATM 91 H13 UNL 1 12.621 -1.082 3.425 1.00 0.00 H HETATM 92 H14 UNL 1 11.955 -2.267 2.285 1.00 0.00 H HETATM 93 H15 UNL 1 11.472 -2.159 4.818 1.00 0.00 H HETATM 94 H16 UNL 1 11.788 1.578 1.518 1.00 0.00 H HETATM 95 H17 UNL 1 13.429 0.520 2.444 1.00 0.00 H HETATM 96 H18 UNL 1 10.777 1.087 -0.462 1.00 0.00 H HETATM 97 H19 UNL 1 13.115 1.250 -0.736 1.00 0.00 H HETATM 98 H20 UNL 1 10.447 -0.968 -1.438 1.00 0.00 H HETATM 99 H21 UNL 1 12.440 -1.944 -1.104 1.00 0.00 H HETATM 100 H22 UNL 1 5.443 -2.957 -0.040 1.00 0.00 H HETATM 101 H23 UNL 1 5.633 -3.280 -1.816 1.00 0.00 H HETATM 102 H24 UNL 1 3.877 -1.816 -2.408 1.00 0.00 H HETATM 103 H25 UNL 1 3.318 -3.084 -1.321 1.00 0.00 H HETATM 104 H26 UNL 1 3.309 -1.494 1.836 1.00 0.00 H HETATM 105 H27 UNL 1 2.039 -2.468 0.893 1.00 0.00 H HETATM 106 H28 UNL 1 3.735 -2.904 0.875 1.00 0.00 H HETATM 107 H29 UNL 1 4.550 1.625 1.127 1.00 0.00 H HETATM 108 H30 UNL 1 2.461 0.667 2.319 1.00 0.00 H HETATM 109 H31 UNL 1 2.244 2.053 1.270 1.00 0.00 H HETATM 110 H32 UNL 1 1.172 -0.691 1.098 1.00 0.00 H HETATM 111 H33 UNL 1 1.426 2.598 -0.509 1.00 0.00 H HETATM 112 H34 UNL 1 -0.074 2.407 -1.435 1.00 0.00 H HETATM 113 H35 UNL 1 -0.109 3.043 0.203 1.00 0.00 H HETATM 114 H36 UNL 1 -0.426 0.150 2.115 1.00 0.00 H HETATM 115 H37 UNL 1 0.242 1.787 2.161 1.00 0.00 H HETATM 116 H38 UNL 1 -2.163 1.695 2.518 1.00 0.00 H HETATM 117 H39 UNL 1 -1.885 2.658 1.072 1.00 0.00 H HETATM 118 H40 UNL 1 -2.530 -0.301 1.330 1.00 0.00 H HETATM 119 H41 UNL 1 -4.424 -0.577 1.791 1.00 0.00 H HETATM 120 H42 UNL 1 -5.503 -0.779 3.487 1.00 0.00 H HETATM 121 H43 UNL 1 -4.036 1.989 4.962 1.00 0.00 H HETATM 122 H44 UNL 1 -7.418 1.450 2.706 1.00 0.00 H HETATM 123 H45 UNL 1 -8.402 0.668 4.455 1.00 0.00 H HETATM 124 H46 UNL 1 -8.221 -0.257 1.185 1.00 0.00 H HETATM 125 H47 UNL 1 -8.976 -1.944 1.258 1.00 0.00 H HETATM 126 H48 UNL 1 -8.224 -2.149 -0.800 1.00 0.00 H HETATM 127 H49 UNL 1 -9.484 -3.271 -0.272 1.00 0.00 H HETATM 128 H50 UNL 1 -9.535 -3.472 -2.838 1.00 0.00 H HETATM 129 H51 UNL 1 -8.912 -2.749 3.762 1.00 0.00 H HETATM 130 H52 UNL 1 -8.063 -5.128 3.572 1.00 0.00 H HETATM 131 H53 UNL 1 -11.169 -2.455 2.263 1.00 0.00 H HETATM 132 H54 UNL 1 -6.037 -0.534 -0.075 1.00 0.00 H HETATM 133 H55 UNL 1 -6.473 0.303 -1.462 1.00 0.00 H HETATM 134 H56 UNL 1 -8.676 2.736 -0.181 1.00 0.00 H HETATM 135 H57 UNL 1 -10.887 1.757 -0.621 1.00 0.00 H HETATM 136 H58 UNL 1 -10.691 2.094 -2.415 1.00 0.00 H HETATM 137 H59 UNL 1 -10.843 3.854 -0.179 1.00 0.00 H HETATM 138 H60 UNL 1 -8.883 4.442 -1.837 1.00 0.00 H HETATM 139 H61 UNL 1 -9.508 3.205 -3.679 1.00 0.00 H HETATM 140 H62 UNL 1 -6.860 4.105 -0.727 1.00 0.00 H HETATM 141 H63 UNL 1 -5.916 5.352 -2.134 1.00 0.00 H HETATM 142 H64 UNL 1 -5.155 2.554 -1.358 1.00 0.00 H HETATM 143 H65 UNL 1 -6.510 1.170 -3.388 1.00 0.00 H HETATM 144 H66 UNL 1 -2.791 -0.951 -2.204 1.00 0.00 H HETATM 145 H67 UNL 1 -2.267 -1.838 -0.757 1.00 0.00 H HETATM 146 H68 UNL 1 -3.882 -0.963 -0.828 1.00 0.00 H HETATM 147 H69 UNL 1 -1.739 1.115 -2.530 1.00 0.00 H HETATM 148 H70 UNL 1 -2.450 2.394 -1.378 1.00 0.00 H HETATM 149 H71 UNL 1 -3.438 1.118 -2.095 1.00 0.00 H HETATM 150 H72 UNL 1 -0.718 -0.960 0.191 1.00 0.00 H HETATM 151 H73 UNL 1 -0.829 -1.442 -2.162 1.00 0.00 H HETATM 152 H74 UNL 1 0.000 0.040 -2.617 1.00 0.00 H HETATM 153 H75 UNL 1 1.540 -1.790 -2.366 1.00 0.00 H HETATM 154 H76 UNL 1 0.821 -2.200 -0.716 1.00 0.00 H HETATM 155 H77 UNL 1 1.669 1.088 -2.299 1.00 0.00 H HETATM 156 H78 UNL 1 3.321 1.164 -1.594 1.00 0.00 H HETATM 157 H79 UNL 1 2.852 -0.129 -2.726 1.00 0.00 H HETATM 158 H80 UNL 1 6.288 -0.236 0.672 1.00 0.00 H HETATM 159 H81 UNL 1 5.501 1.959 -0.542 1.00 0.00 H HETATM 160 H82 UNL 1 7.172 1.456 -0.313 1.00 0.00 H CONECT 1 2 79 80 81 CONECT 2 3 4 78 CONECT 3 82 83 84 CONECT 4 5 85 86 CONECT 5 6 87 88 CONECT 6 7 21 77 CONECT 7 8 8 9 CONECT 9 10 CONECT 10 11 19 89 CONECT 11 12 CONECT 12 13 15 90 CONECT 13 14 91 92 CONECT 14 93 CONECT 15 16 17 94 CONECT 16 95 CONECT 17 18 19 96 CONECT 18 97 CONECT 19 20 98 CONECT 20 99 CONECT 21 22 100 101 CONECT 22 23 102 103 CONECT 23 24 25 75 CONECT 24 104 105 106 CONECT 25 26 26 77 CONECT 26 27 107 CONECT 27 28 108 109 CONECT 28 29 75 110 CONECT 29 30 31 72 CONECT 30 111 112 113 CONECT 31 32 114 115 CONECT 32 33 116 117 CONECT 33 34 69 118 CONECT 34 35 CONECT 35 36 56 119 CONECT 36 37 CONECT 37 38 41 120 CONECT 38 39 39 40 CONECT 40 121 CONECT 41 42 43 122 CONECT 42 123 CONECT 43 44 56 124 CONECT 44 45 CONECT 45 46 51 125 CONECT 46 47 CONECT 47 48 126 127 CONECT 48 49 49 50 CONECT 50 128 CONECT 51 52 53 129 CONECT 52 130 CONECT 53 54 54 55 CONECT 55 131 CONECT 56 57 132 CONECT 57 58 CONECT 58 59 67 133 CONECT 59 60 CONECT 60 61 63 134 CONECT 61 62 135 136 CONECT 62 137 CONECT 63 64 65 138 CONECT 64 139 CONECT 65 66 67 140 CONECT 66 141 CONECT 67 68 142 CONECT 68 143 CONECT 69 70 71 72 CONECT 70 144 145 146 CONECT 71 147 148 149 CONECT 72 73 150 CONECT 73 74 151 152 CONECT 74 75 153 154 CONECT 75 76 CONECT 76 155 156 157 CONECT 77 78 158 CONECT 78 159 160 END