COMPND HMDB0293526 HETATM 1 C1 UNL 1 -2.613 0.896 0.776 1.00 0.00 C HETATM 2 C2 UNL 1 -3.557 1.529 -0.227 1.00 0.00 C HETATM 3 C3 UNL 1 -3.347 0.966 -1.613 1.00 0.00 C HETATM 4 O1 UNL 1 -4.218 1.570 -2.480 1.00 0.00 O HETATM 5 C4 UNL 1 -1.967 1.198 -2.087 1.00 0.00 C HETATM 6 C5 UNL 1 -1.373 0.275 -2.874 1.00 0.00 C HETATM 7 C6 UNL 1 -0.024 0.551 -3.309 1.00 0.00 C HETATM 8 C7 UNL 1 0.625 -0.287 -4.066 1.00 0.00 C HETATM 9 C8 UNL 1 0.066 -1.565 -4.545 1.00 0.00 C HETATM 10 C9 UNL 1 0.043 -1.641 -6.015 1.00 0.00 C HETATM 11 C10 UNL 1 -1.030 -1.786 -6.700 1.00 0.00 C HETATM 12 C11 UNL 1 -2.385 -1.901 -6.182 1.00 0.00 C HETATM 13 C12 UNL 1 -2.974 -3.183 -6.647 1.00 0.00 C HETATM 14 C13 UNL 1 -3.500 -4.139 -5.988 1.00 0.00 C HETATM 15 C14 UNL 1 -3.689 -4.261 -4.540 1.00 0.00 C HETATM 16 C15 UNL 1 -3.063 -5.478 -4.031 1.00 0.00 C HETATM 17 C16 UNL 1 -2.198 -5.523 -3.066 1.00 0.00 C HETATM 18 C17 UNL 1 -1.672 -4.405 -2.292 1.00 0.00 C HETATM 19 C18 UNL 1 -0.137 -4.374 -2.399 1.00 0.00 C HETATM 20 C19 UNL 1 0.287 -3.207 -1.590 1.00 0.00 C HETATM 21 C20 UNL 1 1.754 -2.963 -1.544 1.00 0.00 C HETATM 22 O2 UNL 1 2.505 -3.805 -2.092 1.00 0.00 O HETATM 23 O3 UNL 1 2.315 -1.877 -0.938 1.00 0.00 O HETATM 24 C21 UNL 1 3.687 -1.564 -0.832 1.00 0.00 C HETATM 25 C22 UNL 1 3.962 -1.357 0.613 1.00 0.00 C HETATM 26 O4 UNL 1 5.242 -0.982 0.971 1.00 0.00 O HETATM 27 C23 UNL 1 5.490 -0.754 2.362 1.00 0.00 C HETATM 28 O5 UNL 1 4.476 -0.948 3.066 1.00 0.00 O HETATM 29 C24 UNL 1 6.821 -0.337 2.800 1.00 0.00 C HETATM 30 C25 UNL 1 7.112 -0.191 4.242 1.00 0.00 C HETATM 31 C26 UNL 1 7.111 -1.338 5.145 1.00 0.00 C HETATM 32 C27 UNL 1 5.930 -2.139 5.453 1.00 0.00 C HETATM 33 C28 UNL 1 4.796 -1.404 6.158 1.00 0.00 C HETATM 34 C29 UNL 1 3.683 -2.367 6.394 1.00 0.00 C HETATM 35 C30 UNL 1 2.484 -1.734 7.075 1.00 0.00 C HETATM 36 C31 UNL 1 1.427 -2.778 7.289 1.00 0.00 C HETATM 37 C32 UNL 1 0.185 -2.264 7.950 1.00 0.00 C HETATM 38 C33 UNL 1 -0.509 -1.196 7.136 1.00 0.00 C HETATM 39 C34 UNL 1 -1.766 -0.687 7.775 1.00 0.00 C HETATM 40 C35 UNL 1 -2.325 0.386 6.832 1.00 0.00 C HETATM 41 C36 UNL 1 -2.787 -1.792 7.879 1.00 0.00 C HETATM 42 C37 UNL 1 4.021 -0.332 -1.653 1.00 0.00 C HETATM 43 O6 UNL 1 3.338 0.794 -1.264 1.00 0.00 O HETATM 44 P1 UNL 1 3.822 2.097 -2.243 1.00 0.00 P HETATM 45 O7 UNL 1 3.614 1.713 -3.687 1.00 0.00 O HETATM 46 O8 UNL 1 5.499 2.367 -2.068 1.00 0.00 O HETATM 47 O9 UNL 1 2.978 3.487 -1.813 1.00 0.00 O HETATM 48 P2 UNL 1 2.788 4.548 -3.089 1.00 0.00 P HETATM 49 O10 UNL 1 2.765 5.998 -2.649 1.00 0.00 O HETATM 50 O11 UNL 1 4.040 4.406 -4.221 1.00 0.00 O HETATM 51 O12 UNL 1 1.320 4.267 -3.920 1.00 0.00 O HETATM 52 C38 UNL 1 0.819 5.447 -4.440 1.00 0.00 C HETATM 53 C39 UNL 1 -0.452 5.299 -5.195 1.00 0.00 C HETATM 54 O13 UNL 1 -1.518 4.789 -4.459 1.00 0.00 O HETATM 55 C40 UNL 1 -2.566 5.007 -5.375 1.00 0.00 C HETATM 56 N1 UNL 1 -3.833 4.520 -4.933 1.00 0.00 N HETATM 57 C41 UNL 1 -4.629 5.169 -4.066 1.00 0.00 C HETATM 58 C42 UNL 1 -5.839 4.599 -3.721 1.00 0.00 C HETATM 59 C43 UNL 1 -6.266 3.395 -4.225 1.00 0.00 C HETATM 60 N2 UNL 1 -7.503 2.816 -3.867 1.00 0.00 N HETATM 61 N3 UNL 1 -5.426 2.773 -5.100 1.00 0.00 N HETATM 62 C44 UNL 1 -4.254 3.333 -5.430 1.00 0.00 C HETATM 63 O14 UNL 1 -3.508 2.704 -6.256 1.00 0.00 O HETATM 64 C45 UNL 1 -2.485 6.499 -5.548 1.00 0.00 C HETATM 65 O15 UNL 1 -2.948 6.924 -6.797 1.00 0.00 O HETATM 66 C46 UNL 1 -0.967 6.710 -5.509 1.00 0.00 C HETATM 67 O16 UNL 1 -0.482 7.128 -6.725 1.00 0.00 O HETATM 68 H1 UNL 1 -2.245 -0.093 0.468 1.00 0.00 H HETATM 69 H2 UNL 1 -1.743 1.579 0.959 1.00 0.00 H HETATM 70 H3 UNL 1 -3.087 0.787 1.784 1.00 0.00 H HETATM 71 H4 UNL 1 -4.587 1.256 0.092 1.00 0.00 H HETATM 72 H5 UNL 1 -3.420 2.621 -0.229 1.00 0.00 H HETATM 73 H6 UNL 1 -3.499 -0.135 -1.585 1.00 0.00 H HETATM 74 H7 UNL 1 -5.160 1.489 -2.242 1.00 0.00 H HETATM 75 H8 UNL 1 -1.460 2.084 -1.801 1.00 0.00 H HETATM 76 H9 UNL 1 -1.889 -0.605 -3.148 1.00 0.00 H HETATM 77 H10 UNL 1 0.447 1.499 -2.981 1.00 0.00 H HETATM 78 H11 UNL 1 1.648 -0.050 -4.377 1.00 0.00 H HETATM 79 H12 UNL 1 0.887 -2.323 -4.257 1.00 0.00 H HETATM 80 H13 UNL 1 -0.811 -1.940 -4.047 1.00 0.00 H HETATM 81 H14 UNL 1 1.052 -1.558 -6.496 1.00 0.00 H HETATM 82 H15 UNL 1 -0.910 -1.827 -7.810 1.00 0.00 H HETATM 83 H16 UNL 1 -2.498 -1.787 -5.109 1.00 0.00 H HETATM 84 H17 UNL 1 -3.075 -1.103 -6.621 1.00 0.00 H HETATM 85 H18 UNL 1 -2.923 -3.286 -7.770 1.00 0.00 H HETATM 86 H19 UNL 1 -3.873 -5.012 -6.576 1.00 0.00 H HETATM 87 H20 UNL 1 -3.300 -3.329 -4.083 1.00 0.00 H HETATM 88 H21 UNL 1 -4.777 -4.264 -4.263 1.00 0.00 H HETATM 89 H22 UNL 1 -3.322 -6.472 -4.479 1.00 0.00 H HETATM 90 H23 UNL 1 -1.794 -6.522 -2.776 1.00 0.00 H HETATM 91 H24 UNL 1 -2.009 -3.403 -2.562 1.00 0.00 H HETATM 92 H25 UNL 1 -1.883 -4.498 -1.190 1.00 0.00 H HETATM 93 H26 UNL 1 0.212 -4.370 -3.416 1.00 0.00 H HETATM 94 H27 UNL 1 0.212 -5.293 -1.826 1.00 0.00 H HETATM 95 H28 UNL 1 -0.000 -3.461 -0.513 1.00 0.00 H HETATM 96 H29 UNL 1 -0.297 -2.285 -1.780 1.00 0.00 H HETATM 97 H30 UNL 1 4.259 -2.391 -1.311 1.00 0.00 H HETATM 98 H31 UNL 1 3.642 -2.307 1.134 1.00 0.00 H HETATM 99 H32 UNL 1 3.206 -0.595 0.969 1.00 0.00 H HETATM 100 H33 UNL 1 7.174 0.566 2.211 1.00 0.00 H HETATM 101 H34 UNL 1 7.534 -1.140 2.416 1.00 0.00 H HETATM 102 H35 UNL 1 6.275 0.510 4.633 1.00 0.00 H HETATM 103 H36 UNL 1 8.014 0.482 4.411 1.00 0.00 H HETATM 104 H37 UNL 1 7.477 -0.927 6.165 1.00 0.00 H HETATM 105 H38 UNL 1 8.013 -2.017 4.901 1.00 0.00 H HETATM 106 H39 UNL 1 5.524 -2.782 4.649 1.00 0.00 H HETATM 107 H40 UNL 1 6.272 -2.885 6.271 1.00 0.00 H HETATM 108 H41 UNL 1 5.186 -1.121 7.191 1.00 0.00 H HETATM 109 H42 UNL 1 4.444 -0.510 5.671 1.00 0.00 H HETATM 110 H43 UNL 1 4.000 -3.208 7.071 1.00 0.00 H HETATM 111 H44 UNL 1 3.301 -2.844 5.468 1.00 0.00 H HETATM 112 H45 UNL 1 2.056 -0.926 6.456 1.00 0.00 H HETATM 113 H46 UNL 1 2.729 -1.301 8.066 1.00 0.00 H HETATM 114 H47 UNL 1 1.792 -3.636 7.900 1.00 0.00 H HETATM 115 H48 UNL 1 1.100 -3.244 6.315 1.00 0.00 H HETATM 116 H49 UNL 1 0.394 -1.888 8.988 1.00 0.00 H HETATM 117 H50 UNL 1 -0.513 -3.111 8.075 1.00 0.00 H HETATM 118 H51 UNL 1 -0.782 -1.564 6.125 1.00 0.00 H HETATM 119 H52 UNL 1 0.200 -0.355 6.958 1.00 0.00 H HETATM 120 H53 UNL 1 -1.571 -0.209 8.768 1.00 0.00 H HETATM 121 H54 UNL 1 -1.954 0.214 5.824 1.00 0.00 H HETATM 122 H55 UNL 1 -2.009 1.363 7.215 1.00 0.00 H HETATM 123 H56 UNL 1 -3.437 0.306 6.888 1.00 0.00 H HETATM 124 H57 UNL 1 -3.053 -1.882 8.970 1.00 0.00 H HETATM 125 H58 UNL 1 -3.722 -1.508 7.328 1.00 0.00 H HETATM 126 H59 UNL 1 -2.395 -2.754 7.563 1.00 0.00 H HETATM 127 H60 UNL 1 3.778 -0.550 -2.717 1.00 0.00 H HETATM 128 H61 UNL 1 5.118 -0.149 -1.590 1.00 0.00 H HETATM 129 H62 UNL 1 5.679 3.132 -1.493 1.00 0.00 H HETATM 130 H63 UNL 1 3.800 4.812 -5.082 1.00 0.00 H HETATM 131 H64 UNL 1 0.685 6.235 -3.665 1.00 0.00 H HETATM 132 H65 UNL 1 1.589 5.811 -5.169 1.00 0.00 H HETATM 133 H66 UNL 1 -0.343 4.706 -6.132 1.00 0.00 H HETATM 134 H67 UNL 1 -2.303 4.550 -6.360 1.00 0.00 H HETATM 135 H68 UNL 1 -4.309 6.125 -3.654 1.00 0.00 H HETATM 136 H69 UNL 1 -6.484 5.139 -3.012 1.00 0.00 H HETATM 137 H70 UNL 1 -8.029 2.191 -4.532 1.00 0.00 H HETATM 138 H71 UNL 1 -7.913 3.002 -2.933 1.00 0.00 H HETATM 139 H72 UNL 1 -2.888 7.084 -4.719 1.00 0.00 H HETATM 140 H73 UNL 1 -3.697 6.390 -7.113 1.00 0.00 H HETATM 141 H74 UNL 1 -0.656 7.385 -4.707 1.00 0.00 H HETATM 142 H75 UNL 1 -0.924 6.655 -7.479 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 71 72 CONECT 3 4 5 73 CONECT 4 74 CONECT 5 6 6 75 CONECT 6 7 76 CONECT 7 8 8 77 CONECT 8 9 78 CONECT 9 10 79 80 CONECT 10 11 11 81 CONECT 11 12 82 CONECT 12 13 83 84 CONECT 13 14 14 85 CONECT 14 15 86 CONECT 15 16 87 88 CONECT 16 17 17 89 CONECT 17 18 90 CONECT 18 19 91 92 CONECT 19 20 93 94 CONECT 20 21 95 96 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 42 97 CONECT 25 26 98 99 CONECT 26 27 CONECT 27 28 28 29 CONECT 29 30 100 101 CONECT 30 31 102 103 CONECT 31 32 104 105 CONECT 32 33 106 107 CONECT 33 34 108 109 CONECT 34 35 110 111 CONECT 35 36 112 113 CONECT 36 37 114 115 CONECT 37 38 116 117 CONECT 38 39 118 119 CONECT 39 40 41 120 CONECT 40 121 122 123 CONECT 41 124 125 126 CONECT 42 43 127 128 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 46 129 CONECT 47 48 CONECT 48 49 49 50 51 CONECT 50 130 CONECT 51 52 CONECT 52 53 131 132 CONECT 53 54 66 133 CONECT 54 55 CONECT 55 56 64 134 CONECT 56 57 62 CONECT 57 58 58 135 CONECT 58 59 136 CONECT 59 60 61 61 CONECT 60 137 138 CONECT 61 62 CONECT 62 63 63 CONECT 64 65 66 139 CONECT 65 140 CONECT 66 67 141 CONECT 67 142 END