COMPND HMDB0003429 HETATM 1 C1 UNL 1 6.307 -1.981 -6.287 1.00 0.00 C HETATM 2 C2 UNL 1 5.049 -1.340 -6.704 1.00 0.00 C HETATM 3 C3 UNL 1 3.985 -1.287 -5.834 1.00 0.00 C HETATM 4 N1 UNL 1 2.995 -0.532 -6.106 1.00 0.00 N1+ HETATM 5 C4 UNL 1 1.893 -0.803 -5.548 1.00 0.00 C HETATM 6 C5 UNL 1 0.702 -0.442 -6.089 1.00 0.00 C HETATM 7 C6 UNL 1 0.425 0.618 -6.886 1.00 0.00 C HETATM 8 N2 UNL 1 1.274 1.550 -7.197 1.00 0.00 N1+ HETATM 9 C7 UNL 1 0.772 2.468 -7.952 1.00 0.00 C HETATM 10 C8 UNL 1 1.425 3.681 -8.263 1.00 0.00 C HETATM 11 C9 UNL 1 0.565 4.831 -8.472 1.00 0.00 C HETATM 12 C10 UNL 1 2.784 3.826 -8.390 1.00 0.00 C HETATM 13 N3 UNL 1 3.542 2.786 -8.178 1.00 0.00 N HETATM 14 C11 UNL 1 4.642 2.544 -9.050 1.00 0.00 C HETATM 15 C12 UNL 1 4.449 3.872 -9.887 1.00 0.00 C HETATM 16 C13 UNL 1 5.778 4.309 -10.590 1.00 0.00 C HETATM 17 C14 UNL 1 5.677 5.373 -11.610 1.00 0.00 C HETATM 18 N4 UNL 1 4.808 5.267 -12.633 1.00 0.00 N HETATM 19 O1 UNL 1 6.404 6.391 -11.550 1.00 0.00 O HETATM 20 C15 UNL 1 3.737 4.880 -8.844 1.00 0.00 C HETATM 21 C16 UNL 1 4.690 5.284 -7.644 1.00 0.00 C HETATM 22 C17 UNL 1 3.235 6.262 -9.483 1.00 0.00 C HETATM 23 C18 UNL 1 3.050 7.603 -8.648 1.00 0.00 C HETATM 24 C19 UNL 1 1.764 7.841 -7.950 1.00 0.00 C HETATM 25 O2 UNL 1 0.768 8.118 -8.661 1.00 0.00 O HETATM 26 N5 UNL 1 1.643 7.713 -6.582 1.00 0.00 N HETATM 27 C20 UNL 1 0.413 7.827 -5.837 1.00 0.00 C HETATM 28 C21 UNL 1 0.216 6.818 -4.656 1.00 0.00 C HETATM 29 C22 UNL 1 0.445 5.337 -5.075 1.00 0.00 C HETATM 30 O3 UNL 1 1.022 7.261 -3.538 1.00 0.00 O HETATM 31 P1 UNL 1 0.880 6.522 -2.119 1.00 0.00 P HETATM 32 O4 UNL 1 -0.417 5.856 -1.966 1.00 0.00 O HETATM 33 O5 UNL 1 1.037 7.617 -0.986 1.00 0.00 O HETATM 34 O6 UNL 1 2.066 5.450 -2.005 1.00 0.00 O HETATM 35 C23 UNL 1 3.349 5.897 -1.494 1.00 0.00 C HETATM 36 C24 UNL 1 4.098 6.920 -2.393 1.00 0.00 C HETATM 37 C25 UNL 1 5.104 7.840 -1.647 1.00 0.00 C HETATM 38 O7 UNL 1 5.780 8.683 -2.574 1.00 0.00 O HETATM 39 O8 UNL 1 4.732 6.121 -3.394 1.00 0.00 O HETATM 40 C26 UNL 1 5.210 4.930 -2.755 1.00 0.00 C HETATM 41 C27 UNL 1 4.333 4.702 -1.491 1.00 0.00 C HETATM 42 O9 UNL 1 3.711 3.418 -1.413 1.00 0.00 O HETATM 43 N6 UNL 1 5.276 3.877 -3.741 1.00 0.00 N HETATM 44 C28 UNL 1 4.242 3.298 -4.400 1.00 0.00 C HETATM 45 N7 UNL 1 4.630 2.388 -5.321 1.00 0.00 N1+ HETATM 46 C29 UNL 1 5.974 2.390 -5.199 1.00 0.00 C HETATM 47 C30 UNL 1 6.928 1.634 -5.891 1.00 0.00 C HETATM 48 C31 UNL 1 8.350 1.829 -5.691 1.00 0.00 C HETATM 49 C32 UNL 1 9.453 1.055 -6.424 1.00 0.00 C HETATM 50 C33 UNL 1 8.747 2.827 -4.744 1.00 0.00 C HETATM 51 C34 UNL 1 10.182 3.170 -4.502 1.00 0.00 C HETATM 52 C35 UNL 1 7.758 3.537 -4.013 1.00 0.00 C HETATM 53 C36 UNL 1 6.387 3.316 -4.254 1.00 0.00 C HETATM 54 CO1 UNL 1 3.342 1.355 -6.762 1.00 0.00 CO4- HETATM 55 N8 UNL 1 4.425 0.352 -8.236 1.00 0.00 N1+ HETATM 56 C37 UNL 1 5.018 -0.757 -7.995 1.00 0.00 C HETATM 57 C38 UNL 1 5.630 -1.229 -9.232 1.00 0.00 C HETATM 58 C39 UNL 1 4.878 -2.477 -9.821 1.00 0.00 C HETATM 59 C40 UNL 1 5.037 -3.786 -8.990 1.00 0.00 C HETATM 60 C41 UNL 1 4.393 -4.950 -9.628 1.00 0.00 C HETATM 61 N9 UNL 1 3.052 -5.023 -9.704 1.00 0.00 N HETATM 62 O10 UNL 1 5.075 -5.894 -10.088 1.00 0.00 O HETATM 63 C42 UNL 1 5.734 0.114 -10.089 1.00 0.00 C HETATM 64 C43 UNL 1 5.632 -0.132 -11.643 1.00 0.00 C HETATM 65 C44 UNL 1 7.158 0.772 -9.840 1.00 0.00 C HETATM 66 C45 UNL 1 8.358 0.042 -10.341 1.00 0.00 C HETATM 67 N10 UNL 1 8.919 0.347 -11.529 1.00 0.00 N HETATM 68 O11 UNL 1 8.903 -0.865 -9.673 1.00 0.00 O HETATM 69 C46 UNL 1 4.527 0.993 -9.492 1.00 0.00 C HETATM 70 C47 UNL 1 3.182 0.798 -10.278 1.00 0.00 C HETATM 71 C48 UNL 1 -0.543 2.029 -8.457 1.00 0.00 C HETATM 72 C49 UNL 1 -0.573 1.698 -9.996 1.00 0.00 C HETATM 73 C50 UNL 1 -0.297 2.877 -10.970 1.00 0.00 C HETATM 74 C51 UNL 1 -0.548 2.537 -12.386 1.00 0.00 C HETATM 75 N11 UNL 1 -1.519 3.144 -13.094 1.00 0.00 N HETATM 76 O12 UNL 1 0.161 1.680 -12.959 1.00 0.00 O HETATM 77 C52 UNL 1 -0.893 0.851 -7.472 1.00 0.00 C HETATM 78 C53 UNL 1 -1.508 -0.425 -8.159 1.00 0.00 C HETATM 79 C54 UNL 1 -1.871 1.328 -6.340 1.00 0.00 C HETATM 80 C55 UNL 1 2.181 -1.427 -4.280 1.00 0.00 C HETATM 81 C56 UNL 1 1.116 -2.412 -3.665 1.00 0.00 C HETATM 82 C57 UNL 1 -0.235 -1.827 -3.137 1.00 0.00 C HETATM 83 C58 UNL 1 -0.126 -0.620 -2.291 1.00 0.00 C HETATM 84 N12 UNL 1 0.331 -0.697 -1.029 1.00 0.00 N HETATM 85 O13 UNL 1 -0.478 0.499 -2.730 1.00 0.00 O HETATM 86 C59 UNL 1 3.673 -1.939 -4.529 1.00 0.00 C HETATM 87 C60 UNL 1 3.729 -3.498 -4.690 1.00 0.00 C HETATM 88 C61 UNL 1 4.633 -1.444 -3.375 1.00 0.00 C HETATM 89 C62 UNL 1 4.168 -1.673 -1.987 1.00 0.00 C HETATM 90 N13 UNL 1 4.196 -2.896 -1.431 1.00 0.00 N HETATM 91 O14 UNL 1 3.763 -0.719 -1.284 1.00 0.00 O HETATM 92 H1 UNL 1 6.649 -1.572 -5.341 1.00 0.00 H HETATM 93 H2 UNL 1 7.145 -1.809 -6.960 1.00 0.00 H HETATM 94 H3 UNL 1 6.200 -3.058 -6.203 1.00 0.00 H HETATM 95 H4 UNL 1 -0.038 -1.064 -5.908 1.00 0.00 H HETATM 96 H5 UNL 1 -0.472 4.724 -8.173 1.00 0.00 H HETATM 97 H6 UNL 1 0.932 5.587 -7.826 1.00 0.00 H HETATM 98 H7 UNL 1 0.562 5.165 -9.504 1.00 0.00 H HETATM 99 H8 UNL 1 5.559 2.639 -8.467 1.00 0.00 H HETATM 100 H9 UNL 1 3.745 3.661 -10.702 1.00 0.00 H HETATM 101 H10 UNL 1 6.152 3.458 -11.152 1.00 0.00 H HETATM 102 H11 UNL 1 6.527 4.574 -9.842 1.00 0.00 H HETATM 103 H12 UNL 1 4.236 4.487 -12.700 1.00 0.00 H HETATM 104 H13 UNL 1 4.744 5.968 -13.301 1.00 0.00 H HETATM 105 H14 UNL 1 4.117 5.746 -6.835 1.00 0.00 H HETATM 106 H15 UNL 1 5.458 5.986 -7.976 1.00 0.00 H HETATM 107 H16 UNL 1 5.217 4.450 -7.189 1.00 0.00 H HETATM 108 H17 UNL 1 2.387 6.104 -10.143 1.00 0.00 H HETATM 109 H18 UNL 1 4.028 6.563 -10.155 1.00 0.00 H HETATM 110 H19 UNL 1 3.864 7.748 -7.936 1.00 0.00 H HETATM 111 H20 UNL 1 3.156 8.443 -9.345 1.00 0.00 H HETATM 112 H21 UNL 1 2.452 7.519 -6.081 1.00 0.00 H HETATM 113 H22 UNL 1 0.385 8.838 -5.429 1.00 0.00 H HETATM 114 H23 UNL 1 -0.450 7.734 -6.500 1.00 0.00 H HETATM 115 H24 UNL 1 -0.834 6.908 -4.361 1.00 0.00 H HETATM 116 H25 UNL 1 -0.302 5.051 -5.816 1.00 0.00 H HETATM 117 H26 UNL 1 1.452 5.202 -5.472 1.00 0.00 H HETATM 118 H27 UNL 1 0.317 4.655 -4.236 1.00 0.00 H HETATM 119 H28 UNL 1 0.282 8.225 -1.128 1.00 0.00 H HETATM 120 H29 UNL 1 3.234 6.276 -0.469 1.00 0.00 H HETATM 121 H30 UNL 1 3.404 7.587 -2.895 1.00 0.00 H HETATM 122 H31 UNL 1 4.583 8.473 -0.924 1.00 0.00 H HETATM 123 H32 UNL 1 5.851 7.254 -1.110 1.00 0.00 H HETATM 124 H33 UNL 1 5.077 9.230 -2.984 1.00 0.00 H HETATM 125 H34 UNL 1 6.218 5.159 -2.399 1.00 0.00 H HETATM 126 H35 UNL 1 4.968 4.776 -0.598 1.00 0.00 H HETATM 127 H36 UNL 1 3.087 3.377 -2.166 1.00 0.00 H HETATM 128 H37 UNL 1 3.258 3.526 -4.238 1.00 0.00 H HETATM 129 H38 UNL 1 6.617 0.944 -6.558 1.00 0.00 H HETATM 130 H39 UNL 1 10.082 0.524 -5.708 1.00 0.00 H HETATM 131 H40 UNL 1 9.021 0.319 -7.101 1.00 0.00 H HETATM 132 H41 UNL 1 10.063 1.741 -7.014 1.00 0.00 H HETATM 133 H42 UNL 1 10.730 2.295 -4.147 1.00 0.00 H HETATM 134 H43 UNL 1 10.309 3.958 -3.756 1.00 0.00 H HETATM 135 H44 UNL 1 10.641 3.523 -5.428 1.00 0.00 H HETATM 136 H45 UNL 1 8.041 4.223 -3.314 1.00 0.00 H HETATM 137 H46 UNL 1 6.634 -1.595 -9.045 1.00 0.00 H HETATM 138 H47 UNL 1 3.815 -2.266 -9.936 1.00 0.00 H HETATM 139 H48 UNL 1 5.285 -2.692 -10.812 1.00 0.00 H HETATM 140 H49 UNL 1 6.101 -3.993 -8.842 1.00 0.00 H HETATM 141 H50 UNL 1 4.578 -3.669 -8.009 1.00 0.00 H HETATM 142 H51 UNL 1 2.628 -5.793 -10.116 1.00 0.00 H HETATM 143 H52 UNL 1 2.508 -4.306 -9.341 1.00 0.00 H HETATM 144 H53 UNL 1 6.426 -0.794 -11.992 1.00 0.00 H HETATM 145 H54 UNL 1 5.710 0.814 -12.184 1.00 0.00 H HETATM 146 H55 UNL 1 4.695 -0.607 -11.934 1.00 0.00 H HETATM 147 H56 UNL 1 7.183 1.751 -10.302 1.00 0.00 H HETATM 148 H57 UNL 1 7.305 0.941 -8.777 1.00 0.00 H HETATM 149 H58 UNL 1 8.543 1.056 -12.076 1.00 0.00 H HETATM 150 H59 UNL 1 9.698 -0.141 -11.841 1.00 0.00 H HETATM 151 H60 UNL 1 2.926 -0.251 -10.408 1.00 0.00 H HETATM 152 H61 UNL 1 2.346 1.247 -9.762 1.00 0.00 H HETATM 153 H62 UNL 1 3.238 1.267 -11.264 1.00 0.00 H HETATM 154 H63 UNL 1 -1.311 2.790 -8.320 1.00 0.00 H HETATM 155 H64 UNL 1 -1.577 1.342 -10.240 1.00 0.00 H HETATM 156 H65 UNL 1 0.121 0.885 -10.215 1.00 0.00 H HETATM 157 H66 UNL 1 -0.937 3.716 -10.686 1.00 0.00 H HETATM 158 H67 UNL 1 0.746 3.189 -10.893 1.00 0.00 H HETATM 159 H68 UNL 1 -1.664 2.900 -14.021 1.00 0.00 H HETATM 160 H69 UNL 1 -2.077 3.823 -12.682 1.00 0.00 H HETATM 161 H70 UNL 1 -1.785 -1.183 -7.424 1.00 0.00 H HETATM 162 H71 UNL 1 -2.418 -0.170 -8.703 1.00 0.00 H HETATM 163 H72 UNL 1 -0.799 -0.883 -8.852 1.00 0.00 H HETATM 164 H73 UNL 1 -2.070 0.525 -5.625 1.00 0.00 H HETATM 165 H74 UNL 1 -2.824 1.642 -6.773 1.00 0.00 H HETATM 166 H75 UNL 1 -1.454 2.177 -5.790 1.00 0.00 H HETATM 167 H76 UNL 1 2.221 -0.581 -3.586 1.00 0.00 H HETATM 168 H77 UNL 1 0.879 -3.186 -4.401 1.00 0.00 H HETATM 169 H78 UNL 1 1.575 -2.906 -2.805 1.00 0.00 H HETATM 170 H79 UNL 1 -0.738 -2.598 -2.547 1.00 0.00 H HETATM 171 H80 UNL 1 -0.907 -1.618 -3.967 1.00 0.00 H HETATM 172 H81 UNL 1 0.391 0.104 -0.485 1.00 0.00 H HETATM 173 H82 UNL 1 0.594 -1.554 -0.659 1.00 0.00 H HETATM 174 H83 UNL 1 4.750 -3.862 -4.772 1.00 0.00 H HETATM 175 H84 UNL 1 3.172 -3.823 -5.573 1.00 0.00 H HETATM 176 H85 UNL 1 3.312 -4.004 -3.822 1.00 0.00 H HETATM 177 H86 UNL 1 5.601 -1.935 -3.444 1.00 0.00 H HETATM 178 H87 UNL 1 4.813 -0.371 -3.501 1.00 0.00 H HETATM 179 H88 UNL 1 4.528 -3.653 -1.940 1.00 0.00 H HETATM 180 H89 UNL 1 3.890 -3.023 -0.519 1.00 0.00 H CONECT 1 2 92 93 94 CONECT 2 3 3 56 CONECT 3 4 86 CONECT 4 5 5 54 CONECT 5 6 80 CONECT 6 7 7 95 CONECT 7 8 77 CONECT 8 9 9 54 CONECT 9 10 71 CONECT 10 11 12 12 CONECT 11 96 97 98 CONECT 12 13 20 CONECT 13 14 54 CONECT 14 15 69 99 CONECT 15 16 20 100 CONECT 16 17 101 102 CONECT 17 18 19 19 CONECT 18 103 104 CONECT 20 21 22 CONECT 21 105 106 107 CONECT 22 23 108 109 CONECT 23 24 110 111 CONECT 24 25 25 26 CONECT 26 27 112 CONECT 27 28 113 114 CONECT 28 29 30 115 CONECT 29 116 117 118 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 119 CONECT 34 35 CONECT 35 36 41 120 CONECT 36 37 39 121 CONECT 37 38 122 123 CONECT 38 124 CONECT 39 40 CONECT 40 41 43 125 CONECT 41 42 126 CONECT 42 127 CONECT 43 44 53 CONECT 44 45 45 128 CONECT 45 46 54 CONECT 46 47 47 53 CONECT 47 48 129 CONECT 48 49 50 50 CONECT 49 130 131 132 CONECT 50 51 52 CONECT 51 133 134 135 CONECT 52 53 53 136 CONECT 54 55 CONECT 55 56 56 69 CONECT 56 57 CONECT 57 58 63 137 CONECT 58 59 138 139 CONECT 59 60 140 141 CONECT 60 61 62 62 CONECT 61 142 143 CONECT 63 64 65 69 CONECT 64 144 145 146 CONECT 65 66 147 148 CONECT 66 67 68 68 CONECT 67 149 150 CONECT 69 70 CONECT 70 151 152 153 CONECT 71 72 77 154 CONECT 72 73 155 156 CONECT 73 74 157 158 CONECT 74 75 76 76 CONECT 75 159 160 CONECT 77 78 79 CONECT 78 161 162 163 CONECT 79 164 165 166 CONECT 80 81 86 167 CONECT 81 82 168 169 CONECT 82 83 170 171 CONECT 83 84 85 85 CONECT 84 172 173 CONECT 86 87 88 CONECT 87 174 175 176 CONECT 88 89 177 178 CONECT 89 90 91 91 CONECT 90 179 180 END