COMPND HMDB0034817 HETATM 1 C1 UNL 1 6.068 -2.682 -2.294 1.00 0.00 C HETATM 2 C2 UNL 1 5.378 -1.741 -1.670 1.00 0.00 C HETATM 3 C3 UNL 1 4.826 -0.555 -2.361 1.00 0.00 C HETATM 4 C4 UNL 1 4.917 0.723 -1.620 1.00 0.00 C HETATM 5 C5 UNL 1 5.204 0.614 -0.145 1.00 0.00 C HETATM 6 C6 UNL 1 6.706 0.685 -0.027 1.00 0.00 C HETATM 7 O1 UNL 1 7.241 1.604 0.644 1.00 0.00 O HETATM 8 O2 UNL 1 7.526 -0.235 -0.637 1.00 0.00 O HETATM 9 C7 UNL 1 8.944 -0.192 -0.545 1.00 0.00 C HETATM 10 O3 UNL 1 9.378 -1.386 -0.029 1.00 0.00 O HETATM 11 C8 UNL 1 10.740 -1.515 0.055 1.00 0.00 C HETATM 12 C9 UNL 1 11.223 -2.731 -0.719 1.00 0.00 C HETATM 13 O4 UNL 1 10.622 -3.871 -0.184 1.00 0.00 O HETATM 14 C10 UNL 1 11.510 -0.312 -0.401 1.00 0.00 C HETATM 15 O5 UNL 1 11.567 0.692 0.568 1.00 0.00 O HETATM 16 C11 UNL 1 11.034 0.170 -1.732 1.00 0.00 C HETATM 17 O6 UNL 1 11.478 1.505 -1.866 1.00 0.00 O HETATM 18 C12 UNL 1 9.552 0.074 -1.929 1.00 0.00 C HETATM 19 O7 UNL 1 9.170 -0.901 -2.835 1.00 0.00 O HETATM 20 C13 UNL 1 4.557 1.790 0.526 1.00 0.00 C HETATM 21 C14 UNL 1 3.833 1.483 1.794 1.00 0.00 C HETATM 22 C15 UNL 1 2.864 0.338 1.726 1.00 0.00 C HETATM 23 C16 UNL 1 3.038 -0.445 3.040 1.00 0.00 C HETATM 24 C17 UNL 1 3.266 -0.561 0.666 1.00 0.00 C HETATM 25 C18 UNL 1 2.426 -1.211 -0.063 1.00 0.00 C HETATM 26 C19 UNL 1 0.976 -1.072 0.139 1.00 0.00 C HETATM 27 C20 UNL 1 0.546 -0.399 1.407 1.00 0.00 C HETATM 28 C21 UNL 1 -0.912 -0.141 1.350 1.00 0.00 C HETATM 29 C22 UNL 1 -1.503 -0.629 2.688 1.00 0.00 C HETATM 30 C23 UNL 1 -1.595 -0.913 0.264 1.00 0.00 C HETATM 31 C24 UNL 1 -3.098 -0.734 0.267 1.00 0.00 C HETATM 32 C25 UNL 1 -3.480 0.716 0.103 1.00 0.00 C HETATM 33 O8 UNL 1 -4.803 0.816 0.520 1.00 0.00 O HETATM 34 C26 UNL 1 -5.692 1.148 -0.467 1.00 0.00 C HETATM 35 O9 UNL 1 -6.322 2.331 -0.153 1.00 0.00 O HETATM 36 C27 UNL 1 -7.280 2.647 -1.129 1.00 0.00 C HETATM 37 C28 UNL 1 -7.701 4.053 -1.060 1.00 0.00 C HETATM 38 O10 UNL 1 -7.291 4.907 -0.257 1.00 0.00 O HETATM 39 O11 UNL 1 -8.662 4.465 -1.997 1.00 0.00 O HETATM 40 C29 UNL 1 -8.439 1.701 -0.911 1.00 0.00 C HETATM 41 O12 UNL 1 -8.698 1.715 0.470 1.00 0.00 O HETATM 42 C30 UNL 1 -7.951 0.308 -1.233 1.00 0.00 C HETATM 43 O13 UNL 1 -8.938 -0.559 -0.704 1.00 0.00 O HETATM 44 C31 UNL 1 -9.527 -1.354 -1.655 1.00 0.00 C HETATM 45 O14 UNL 1 -10.892 -0.980 -1.696 1.00 0.00 O HETATM 46 C32 UNL 1 -11.392 -0.886 -0.402 1.00 0.00 C HETATM 47 C33 UNL 1 -11.074 -2.092 0.437 1.00 0.00 C HETATM 48 O15 UNL 1 -10.026 -1.848 1.329 1.00 0.00 O HETATM 49 C34 UNL 1 -10.716 -3.234 -0.482 1.00 0.00 C HETATM 50 O16 UNL 1 -11.800 -3.573 -1.275 1.00 0.00 O HETATM 51 C35 UNL 1 -9.508 -2.818 -1.303 1.00 0.00 C HETATM 52 O17 UNL 1 -8.387 -3.177 -0.571 1.00 0.00 O HETATM 53 C36 UNL 1 -6.690 -0.018 -0.524 1.00 0.00 C HETATM 54 O18 UNL 1 -6.996 -0.294 0.827 1.00 0.00 O HETATM 55 C37 UNL 1 -2.654 1.655 0.890 1.00 0.00 C HETATM 56 C38 UNL 1 -2.629 2.972 0.090 1.00 0.00 C HETATM 57 C39 UNL 1 -3.463 2.077 2.146 1.00 0.00 C HETATM 58 C40 UNL 1 -1.264 1.310 1.222 1.00 0.00 C HETATM 59 C41 UNL 1 -0.292 1.998 0.316 1.00 0.00 C HETATM 60 C42 UNL 1 1.159 1.808 0.654 1.00 0.00 C HETATM 61 C43 UNL 1 1.426 0.794 1.717 1.00 0.00 C HETATM 62 C44 UNL 1 1.187 1.396 3.077 1.00 0.00 C HETATM 63 C45 UNL 1 4.771 -0.663 0.483 1.00 0.00 C HETATM 64 C46 UNL 1 5.160 -1.897 -0.229 1.00 0.00 C HETATM 65 H1 UNL 1 6.470 -3.544 -1.793 1.00 0.00 H HETATM 66 H2 UNL 1 6.229 -2.572 -3.355 1.00 0.00 H HETATM 67 H3 UNL 1 3.790 -0.790 -2.706 1.00 0.00 H HETATM 68 H4 UNL 1 5.407 -0.483 -3.330 1.00 0.00 H HETATM 69 H5 UNL 1 3.940 1.271 -1.777 1.00 0.00 H HETATM 70 H6 UNL 1 5.666 1.381 -2.132 1.00 0.00 H HETATM 71 H7 UNL 1 9.281 0.671 0.078 1.00 0.00 H HETATM 72 H8 UNL 1 10.997 -1.719 1.126 1.00 0.00 H HETATM 73 H9 UNL 1 12.315 -2.875 -0.605 1.00 0.00 H HETATM 74 H10 UNL 1 11.040 -2.635 -1.810 1.00 0.00 H HETATM 75 H11 UNL 1 10.690 -4.610 -0.861 1.00 0.00 H HETATM 76 H12 UNL 1 12.580 -0.652 -0.531 1.00 0.00 H HETATM 77 H13 UNL 1 11.440 0.354 1.477 1.00 0.00 H HETATM 78 H14 UNL 1 11.524 -0.417 -2.555 1.00 0.00 H HETATM 79 H15 UNL 1 11.366 2.003 -0.996 1.00 0.00 H HETATM 80 H16 UNL 1 9.151 1.044 -2.253 1.00 0.00 H HETATM 81 H17 UNL 1 8.316 -0.601 -3.251 1.00 0.00 H HETATM 82 H18 UNL 1 3.958 2.400 -0.185 1.00 0.00 H HETATM 83 H19 UNL 1 5.395 2.491 0.822 1.00 0.00 H HETATM 84 H20 UNL 1 4.637 1.276 2.562 1.00 0.00 H HETATM 85 H21 UNL 1 3.366 2.427 2.142 1.00 0.00 H HETATM 86 H22 UNL 1 3.791 0.036 3.707 1.00 0.00 H HETATM 87 H23 UNL 1 3.417 -1.473 2.865 1.00 0.00 H HETATM 88 H24 UNL 1 2.117 -0.540 3.612 1.00 0.00 H HETATM 89 H25 UNL 1 2.754 -1.883 -0.847 1.00 0.00 H HETATM 90 H26 UNL 1 0.584 -2.133 0.169 1.00 0.00 H HETATM 91 H27 UNL 1 0.622 -0.531 -0.773 1.00 0.00 H HETATM 92 H28 UNL 1 0.796 -1.145 2.221 1.00 0.00 H HETATM 93 H29 UNL 1 -2.284 -1.374 2.564 1.00 0.00 H HETATM 94 H30 UNL 1 -1.805 0.237 3.316 1.00 0.00 H HETATM 95 H31 UNL 1 -0.705 -1.151 3.288 1.00 0.00 H HETATM 96 H32 UNL 1 -1.432 -2.010 0.321 1.00 0.00 H HETATM 97 H33 UNL 1 -1.309 -0.502 -0.753 1.00 0.00 H HETATM 98 H34 UNL 1 -3.457 -1.250 -0.673 1.00 0.00 H HETATM 99 H35 UNL 1 -3.624 -1.241 1.089 1.00 0.00 H HETATM 100 H36 UNL 1 -3.481 0.974 -0.996 1.00 0.00 H HETATM 101 H37 UNL 1 -5.214 1.288 -1.469 1.00 0.00 H HETATM 102 H38 UNL 1 -6.843 2.393 -2.127 1.00 0.00 H HETATM 103 H39 UNL 1 -8.633 4.170 -2.965 1.00 0.00 H HETATM 104 H40 UNL 1 -9.324 1.976 -1.506 1.00 0.00 H HETATM 105 H41 UNL 1 -8.684 2.626 0.846 1.00 0.00 H HETATM 106 H42 UNL 1 -7.907 0.125 -2.329 1.00 0.00 H HETATM 107 H43 UNL 1 -9.092 -1.147 -2.637 1.00 0.00 H HETATM 108 H44 UNL 1 -11.005 0.036 0.107 1.00 0.00 H HETATM 109 H45 UNL 1 -12.506 -0.836 -0.497 1.00 0.00 H HETATM 110 H46 UNL 1 -11.965 -2.401 1.054 1.00 0.00 H HETATM 111 H47 UNL 1 -10.431 -1.494 2.165 1.00 0.00 H HETATM 112 H48 UNL 1 -10.441 -4.104 0.156 1.00 0.00 H HETATM 113 H49 UNL 1 -11.616 -3.345 -2.230 1.00 0.00 H HETATM 114 H50 UNL 1 -9.492 -3.423 -2.250 1.00 0.00 H HETATM 115 H51 UNL 1 -7.613 -3.438 -1.112 1.00 0.00 H HETATM 116 H52 UNL 1 -6.149 -0.862 -0.989 1.00 0.00 H HETATM 117 H53 UNL 1 -6.670 -1.214 1.061 1.00 0.00 H HETATM 118 H54 UNL 1 -2.303 3.804 0.744 1.00 0.00 H HETATM 119 H55 UNL 1 -2.135 2.881 -0.871 1.00 0.00 H HETATM 120 H56 UNL 1 -3.732 3.202 -0.080 1.00 0.00 H HETATM 121 H57 UNL 1 -4.316 2.697 1.794 1.00 0.00 H HETATM 122 H58 UNL 1 -2.849 2.706 2.802 1.00 0.00 H HETATM 123 H59 UNL 1 -3.902 1.193 2.633 1.00 0.00 H HETATM 124 H60 UNL 1 -1.156 1.703 2.292 1.00 0.00 H HETATM 125 H61 UNL 1 -0.513 3.105 0.252 1.00 0.00 H HETATM 126 H62 UNL 1 -0.450 1.609 -0.709 1.00 0.00 H HETATM 127 H63 UNL 1 1.586 2.804 0.897 1.00 0.00 H HETATM 128 H64 UNL 1 1.748 1.470 -0.251 1.00 0.00 H HETATM 129 H65 UNL 1 0.939 2.501 2.993 1.00 0.00 H HETATM 130 H66 UNL 1 0.522 0.838 3.731 1.00 0.00 H HETATM 131 H67 UNL 1 2.144 1.473 3.692 1.00 0.00 H HETATM 132 H68 UNL 1 5.254 -0.692 1.502 1.00 0.00 H HETATM 133 H69 UNL 1 6.146 -2.252 0.196 1.00 0.00 H HETATM 134 H70 UNL 1 4.445 -2.702 0.031 1.00 0.00 H CONECT 1 2 2 65 66 CONECT 2 3 64 CONECT 3 4 67 68 CONECT 4 5 69 70 CONECT 5 6 20 63 CONECT 6 7 7 8 CONECT 8 9 CONECT 9 10 18 71 CONECT 10 11 CONECT 11 12 14 72 CONECT 12 13 73 74 CONECT 13 75 CONECT 14 15 16 76 CONECT 15 77 CONECT 16 17 18 78 CONECT 17 79 CONECT 18 19 80 CONECT 19 81 CONECT 20 21 82 83 CONECT 21 22 84 85 CONECT 22 23 24 61 CONECT 23 86 87 88 CONECT 24 25 25 63 CONECT 25 26 89 CONECT 26 27 90 91 CONECT 27 28 61 92 CONECT 28 29 30 58 CONECT 29 93 94 95 CONECT 30 31 96 97 CONECT 31 32 98 99 CONECT 32 33 55 100 CONECT 33 34 CONECT 34 35 53 101 CONECT 35 36 CONECT 36 37 40 102 CONECT 37 38 38 39 CONECT 39 103 CONECT 40 41 42 104 CONECT 41 105 CONECT 42 43 53 106 CONECT 43 44 CONECT 44 45 51 107 CONECT 45 46 CONECT 46 47 108 109 CONECT 47 48 49 110 CONECT 48 111 CONECT 49 50 51 112 CONECT 50 113 CONECT 51 52 114 CONECT 52 115 CONECT 53 54 116 CONECT 54 117 CONECT 55 56 57 58 CONECT 56 118 119 120 CONECT 57 121 122 123 CONECT 58 59 124 CONECT 59 60 125 126 CONECT 60 61 127 128 CONECT 61 62 CONECT 62 129 130 131 CONECT 63 64 132 CONECT 64 133 134 END