COMPND HMDB0006903 HETATM 1 C1 UNL 1 -4.283 1.066 -11.343 1.00 0.00 C HETATM 2 C2 UNL 1 -3.815 1.158 -9.948 1.00 0.00 C HETATM 3 C3 UNL 1 -3.889 2.385 -9.336 1.00 0.00 C HETATM 4 N1 UNL 1 -3.827 2.481 -8.045 1.00 0.00 N1+ HETATM 5 C4 UNL 1 -4.354 3.547 -7.589 1.00 0.00 C HETATM 6 C5 UNL 1 -4.941 3.692 -6.358 1.00 0.00 C HETATM 7 C6 UNL 1 -4.860 2.957 -5.223 1.00 0.00 C HETATM 8 N2 UNL 1 -4.113 1.913 -5.052 1.00 0.00 N1+ HETATM 9 C7 UNL 1 -4.253 1.337 -3.903 1.00 0.00 C HETATM 10 C8 UNL 1 -3.587 0.150 -3.500 1.00 0.00 C HETATM 11 C9 UNL 1 -4.098 -0.600 -2.344 1.00 0.00 C HETATM 12 C10 UNL 1 -2.525 -0.383 -4.176 1.00 0.00 C HETATM 13 N3 UNL 1 -2.497 -0.249 -5.472 1.00 0.00 N HETATM 14 C11 UNL 1 -2.249 -1.472 -6.128 1.00 0.00 C HETATM 15 C12 UNL 1 -1.049 -1.952 -5.237 1.00 0.00 C HETATM 16 C13 UNL 1 -0.778 -3.508 -5.270 1.00 0.00 C HETATM 17 C14 UNL 1 0.151 -4.011 -6.309 1.00 0.00 C HETATM 18 N4 UNL 1 1.417 -3.565 -6.383 1.00 0.00 N HETATM 19 O1 UNL 1 -0.180 -4.927 -7.093 1.00 0.00 O HETATM 20 C15 UNL 1 -1.361 -1.243 -3.825 1.00 0.00 C HETATM 21 C16 UNL 1 -1.540 -2.281 -2.660 1.00 0.00 C HETATM 22 C17 UNL 1 -0.158 -0.269 -3.449 1.00 0.00 C HETATM 23 C18 UNL 1 -0.349 0.852 -2.378 1.00 0.00 C HETATM 24 C19 UNL 1 -0.385 0.406 -0.973 1.00 0.00 C HETATM 25 O2 UNL 1 -1.394 0.657 -0.272 1.00 0.00 O HETATM 26 N5 UNL 1 0.696 -0.225 -0.448 1.00 0.00 N HETATM 27 C20 UNL 1 0.805 -0.669 0.903 1.00 0.00 C HETATM 28 C21 UNL 1 2.195 -1.310 1.152 1.00 0.00 C HETATM 29 C22 UNL 1 2.323 -1.924 2.565 1.00 0.00 C HETATM 30 O3 UNL 1 3.219 -0.327 0.990 1.00 0.00 O HETATM 31 C23 UNL 1 -2.225 -1.253 -7.715 1.00 0.00 C HETATM 32 C24 UNL 1 -0.728 -1.089 -8.174 1.00 0.00 C HETATM 33 N6 UNL 1 -2.806 -0.032 -8.131 1.00 0.00 N1+ HETATM 34 C25 UNL 1 -3.344 -0.012 -9.309 1.00 0.00 C HETATM 35 C26 UNL 1 -3.370 -1.377 -9.861 1.00 0.00 C HETATM 36 C27 UNL 1 -2.369 -1.623 -11.061 1.00 0.00 C HETATM 37 C28 UNL 1 -2.913 -2.559 -12.185 1.00 0.00 C HETATM 38 C29 UNL 1 -1.834 -3.157 -13.003 1.00 0.00 C HETATM 39 N7 UNL 1 -0.889 -2.394 -13.580 1.00 0.00 N HETATM 40 O4 UNL 1 -1.772 -4.397 -13.165 1.00 0.00 O HETATM 41 C30 UNL 1 -3.148 -2.243 -8.561 1.00 0.00 C HETATM 42 C31 UNL 1 -2.509 -3.656 -8.815 1.00 0.00 C HETATM 43 C32 UNL 1 -4.588 -2.592 -7.950 1.00 0.00 C HETATM 44 C33 UNL 1 -5.480 -1.487 -7.514 1.00 0.00 C HETATM 45 N8 UNL 1 -6.607 -1.183 -8.181 1.00 0.00 N HETATM 46 O5 UNL 1 -5.245 -0.826 -6.479 1.00 0.00 O HETATM 47 CO1 UNL 1 -2.774 1.453 -6.609 1.00 0.00 CO2- HETATM 48 C34 UNL 1 -1.266 2.956 -5.750 1.00 0.00 C HETATM 49 C35 UNL 1 -0.285 3.529 -6.798 1.00 0.00 C HETATM 50 O6 UNL 1 0.371 4.760 -6.249 1.00 0.00 O HETATM 51 C36 UNL 1 1.708 4.654 -5.593 1.00 0.00 C HETATM 52 N9 UNL 1 1.693 4.756 -4.165 1.00 0.00 N HETATM 53 C37 UNL 1 0.634 5.003 -3.362 1.00 0.00 C HETATM 54 N10 UNL 1 0.982 4.994 -2.060 1.00 0.00 N HETATM 55 C38 UNL 1 2.298 4.747 -2.044 1.00 0.00 C HETATM 56 C39 UNL 1 3.218 4.611 -0.989 1.00 0.00 C HETATM 57 N11 UNL 1 2.848 4.704 0.300 1.00 0.00 N HETATM 58 N12 UNL 1 4.521 4.370 -1.306 1.00 0.00 N HETATM 59 C40 UNL 1 4.943 4.252 -2.598 1.00 0.00 C HETATM 60 N13 UNL 1 4.057 4.367 -3.624 1.00 0.00 N HETATM 61 C41 UNL 1 2.750 4.611 -3.352 1.00 0.00 C HETATM 62 C42 UNL 1 2.034 3.132 -6.104 1.00 0.00 C HETATM 63 O7 UNL 1 3.344 2.947 -6.695 1.00 0.00 O HETATM 64 C43 UNL 1 0.934 2.632 -7.135 1.00 0.00 C HETATM 65 O8 UNL 1 1.342 2.857 -8.485 1.00 0.00 O HETATM 66 C44 UNL 1 -5.209 2.101 -3.088 1.00 0.00 C HETATM 67 C45 UNL 1 -4.781 2.484 -1.615 1.00 0.00 C HETATM 68 C46 UNL 1 -6.008 2.694 -0.677 1.00 0.00 C HETATM 69 C47 UNL 1 -5.648 2.932 0.737 1.00 0.00 C HETATM 70 N14 UNL 1 -5.112 1.956 1.491 1.00 0.00 N HETATM 71 O9 UNL 1 -5.860 4.044 1.272 1.00 0.00 O HETATM 72 C48 UNL 1 -5.624 3.300 -4.021 1.00 0.00 C HETATM 73 C49 UNL 1 -5.213 4.741 -3.537 1.00 0.00 C HETATM 74 C50 UNL 1 -7.171 3.277 -4.284 1.00 0.00 C HETATM 75 C51 UNL 1 -4.391 4.568 -8.609 1.00 0.00 C HETATM 76 C52 UNL 1 -3.518 5.836 -8.307 1.00 0.00 C HETATM 77 C53 UNL 1 -4.009 6.773 -7.169 1.00 0.00 C HETATM 78 C54 UNL 1 -3.254 8.045 -7.130 1.00 0.00 C HETATM 79 N15 UNL 1 -1.929 8.064 -6.894 1.00 0.00 N HETATM 80 O10 UNL 1 -3.833 9.137 -7.324 1.00 0.00 O HETATM 81 C55 UNL 1 -4.014 3.758 -9.915 1.00 0.00 C HETATM 82 C56 UNL 1 -2.598 4.077 -10.530 1.00 0.00 C HETATM 83 C57 UNL 1 -5.124 4.063 -11.005 1.00 0.00 C HETATM 84 C58 UNL 1 -5.270 5.494 -11.380 1.00 0.00 C HETATM 85 N16 UNL 1 -4.595 6.011 -12.424 1.00 0.00 N HETATM 86 O11 UNL 1 -6.029 6.261 -10.745 1.00 0.00 O HETATM 87 H1 UNL 1 -4.311 0.076 -11.779 1.00 0.00 H HETATM 88 H2 UNL 1 -5.322 1.391 -11.390 1.00 0.00 H HETATM 89 H3 UNL 1 -3.666 1.659 -12.015 1.00 0.00 H HETATM 90 H4 UNL 1 -5.561 4.465 -6.312 1.00 0.00 H HETATM 91 H5 UNL 1 -3.460 -0.459 -1.478 1.00 0.00 H HETATM 92 H6 UNL 1 -4.183 -1.660 -2.582 1.00 0.00 H HETATM 93 H7 UNL 1 -5.105 -0.328 -2.040 1.00 0.00 H HETATM 94 H8 UNL 1 -3.070 -2.143 -5.882 1.00 0.00 H HETATM 95 H9 UNL 1 -0.134 -1.511 -5.626 1.00 0.00 H HETATM 96 H10 UNL 1 -0.279 -3.823 -4.357 1.00 0.00 H HETATM 97 H11 UNL 1 -1.728 -4.047 -5.319 1.00 0.00 H HETATM 98 H12 UNL 1 1.728 -2.880 -5.775 1.00 0.00 H HETATM 99 H13 UNL 1 2.022 -3.927 -7.047 1.00 0.00 H HETATM 100 H14 UNL 1 -2.308 -3.017 -2.907 1.00 0.00 H HETATM 101 H15 UNL 1 -0.610 -2.814 -2.461 1.00 0.00 H HETATM 102 H16 UNL 1 -1.787 -1.821 -1.714 1.00 0.00 H HETATM 103 H17 UNL 1 0.135 0.281 -4.348 1.00 0.00 H HETATM 104 H18 UNL 1 0.720 -0.866 -3.183 1.00 0.00 H HETATM 105 H19 UNL 1 0.495 1.544 -2.462 1.00 0.00 H HETATM 106 H20 UNL 1 -1.240 1.437 -2.611 1.00 0.00 H HETATM 107 H21 UNL 1 1.452 -0.381 -1.034 1.00 0.00 H HETATM 108 H22 UNL 1 0.015 -1.398 1.109 1.00 0.00 H HETATM 109 H23 UNL 1 0.675 0.186 1.571 1.00 0.00 H HETATM 110 H24 UNL 1 2.363 -2.106 0.421 1.00 0.00 H HETATM 111 H25 UNL 1 3.306 -2.387 2.678 1.00 0.00 H HETATM 112 H26 UNL 1 1.561 -2.693 2.719 1.00 0.00 H HETATM 113 H27 UNL 1 2.209 -1.153 3.331 1.00 0.00 H HETATM 114 H28 UNL 1 3.139 -0.022 0.062 1.00 0.00 H HETATM 115 H29 UNL 1 -0.197 -2.034 -8.132 1.00 0.00 H HETATM 116 H30 UNL 1 -0.211 -0.382 -7.534 1.00 0.00 H HETATM 117 H31 UNL 1 -0.612 -0.682 -9.176 1.00 0.00 H HETATM 118 H32 UNL 1 -4.380 -1.564 -10.241 1.00 0.00 H HETATM 119 H33 UNL 1 -1.432 -2.036 -10.704 1.00 0.00 H HETATM 120 H34 UNL 1 -2.091 -0.678 -11.531 1.00 0.00 H HETATM 121 H35 UNL 1 -3.515 -3.360 -11.747 1.00 0.00 H HETATM 122 H36 UNL 1 -3.573 -1.994 -12.848 1.00 0.00 H HETATM 123 H37 UNL 1 -0.186 -2.810 -14.103 1.00 0.00 H HETATM 124 H38 UNL 1 -0.902 -1.431 -13.463 1.00 0.00 H HETATM 125 H39 UNL 1 -1.485 -3.619 -9.174 1.00 0.00 H HETATM 126 H40 UNL 1 -2.505 -4.245 -7.899 1.00 0.00 H HETATM 127 H41 UNL 1 -3.090 -4.210 -9.555 1.00 0.00 H HETATM 128 H42 UNL 1 -4.499 -3.273 -7.100 1.00 0.00 H HETATM 129 H43 UNL 1 -5.140 -3.167 -8.701 1.00 0.00 H HETATM 130 H44 UNL 1 -6.854 -1.677 -8.979 1.00 0.00 H HETATM 131 H45 UNL 1 -7.183 -0.472 -7.858 1.00 0.00 H HETATM 132 H46 UNL 1 -0.727 2.488 -4.931 1.00 0.00 H HETATM 133 H47 UNL 1 -1.846 3.783 -5.333 1.00 0.00 H HETATM 134 H48 UNL 1 -0.850 3.781 -7.692 1.00 0.00 H HETATM 135 H49 UNL 1 2.392 5.381 -6.033 1.00 0.00 H HETATM 136 H50 UNL 1 -0.319 5.175 -3.684 1.00 0.00 H HETATM 137 H51 UNL 1 3.507 4.602 1.005 1.00 0.00 H HETATM 138 H52 UNL 1 1.921 4.868 0.530 1.00 0.00 H HETATM 139 H53 UNL 1 5.928 4.071 -2.797 1.00 0.00 H HETATM 140 H54 UNL 1 2.018 2.361 -5.286 1.00 0.00 H HETATM 141 H55 UNL 1 3.980 3.201 -5.992 1.00 0.00 H HETATM 142 H56 UNL 1 0.719 1.577 -7.001 1.00 0.00 H HETATM 143 H57 UNL 1 0.589 2.552 -9.033 1.00 0.00 H HETATM 144 H58 UNL 1 -6.066 1.425 -3.000 1.00 0.00 H HETATM 145 H59 UNL 1 -4.171 1.708 -1.168 1.00 0.00 H HETATM 146 H60 UNL 1 -4.140 3.367 -1.595 1.00 0.00 H HETATM 147 H61 UNL 1 -6.597 3.538 -1.039 1.00 0.00 H HETATM 148 H62 UNL 1 -6.656 1.813 -0.711 1.00 0.00 H HETATM 149 H63 UNL 1 -4.906 2.124 2.424 1.00 0.00 H HETATM 150 H64 UNL 1 -4.939 1.082 1.105 1.00 0.00 H HETATM 151 H65 UNL 1 -4.129 4.830 -3.441 1.00 0.00 H HETATM 152 H66 UNL 1 -5.668 4.985 -2.578 1.00 0.00 H HETATM 153 H67 UNL 1 -5.546 5.511 -4.233 1.00 0.00 H HETATM 154 H68 UNL 1 -7.475 2.336 -4.750 1.00 0.00 H HETATM 155 H69 UNL 1 -7.715 3.383 -3.343 1.00 0.00 H HETATM 156 H70 UNL 1 -7.482 4.091 -4.940 1.00 0.00 H HETATM 157 H71 UNL 1 -5.434 4.897 -8.657 1.00 0.00 H HETATM 158 H72 UNL 1 -3.491 6.440 -9.217 1.00 0.00 H HETATM 159 H73 UNL 1 -2.497 5.528 -8.078 1.00 0.00 H HETATM 160 H74 UNL 1 -5.072 6.984 -7.317 1.00 0.00 H HETATM 161 H75 UNL 1 -3.891 6.285 -6.200 1.00 0.00 H HETATM 162 H76 UNL 1 -1.451 8.909 -6.882 1.00 0.00 H HETATM 163 H77 UNL 1 -1.448 7.236 -6.738 1.00 0.00 H HETATM 164 H78 UNL 1 -2.513 5.120 -10.832 1.00 0.00 H HETATM 165 H79 UNL 1 -1.791 3.875 -9.825 1.00 0.00 H HETATM 166 H80 UNL 1 -2.406 3.478 -11.420 1.00 0.00 H HETATM 167 H81 UNL 1 -6.092 3.692 -10.656 1.00 0.00 H HETATM 168 H82 UNL 1 -4.908 3.555 -11.940 1.00 0.00 H HETATM 169 H83 UNL 1 -4.694 6.948 -12.652 1.00 0.00 H HETATM 170 H84 UNL 1 -4.007 5.448 -12.951 1.00 0.00 H CONECT 1 2 87 88 89 CONECT 2 3 3 34 CONECT 3 4 81 CONECT 4 5 5 47 CONECT 5 6 75 CONECT 6 7 7 90 CONECT 7 8 72 CONECT 8 9 9 47 CONECT 9 10 66 CONECT 10 11 12 12 CONECT 11 91 92 93 CONECT 12 13 20 CONECT 13 14 47 CONECT 14 15 31 94 CONECT 15 16 20 95 CONECT 16 17 96 97 CONECT 17 18 19 19 CONECT 18 98 99 CONECT 20 21 22 CONECT 21 100 101 102 CONECT 22 23 103 104 CONECT 23 24 105 106 CONECT 24 25 25 26 CONECT 26 27 107 CONECT 27 28 108 109 CONECT 28 29 30 110 CONECT 29 111 112 113 CONECT 30 114 CONECT 31 32 33 41 CONECT 32 115 116 117 CONECT 33 34 34 47 CONECT 34 35 CONECT 35 36 41 118 CONECT 36 37 119 120 CONECT 37 38 121 122 CONECT 38 39 40 40 CONECT 39 123 124 CONECT 41 42 43 CONECT 42 125 126 127 CONECT 43 44 128 129 CONECT 44 45 46 46 CONECT 45 130 131 CONECT 47 48 CONECT 48 49 132 133 CONECT 49 50 64 134 CONECT 50 51 CONECT 51 52 62 135 CONECT 52 53 61 CONECT 53 54 54 136 CONECT 54 55 CONECT 55 56 56 61 CONECT 56 57 58 CONECT 57 137 138 CONECT 58 59 59 CONECT 59 60 139 CONECT 60 61 61 CONECT 62 63 64 140 CONECT 63 141 CONECT 64 65 142 CONECT 65 143 CONECT 66 67 72 144 CONECT 67 68 145 146 CONECT 68 69 147 148 CONECT 69 70 71 71 CONECT 70 149 150 CONECT 72 73 74 CONECT 73 151 152 153 CONECT 74 154 155 156 CONECT 75 76 81 157 CONECT 76 77 158 159 CONECT 77 78 160 161 CONECT 78 79 80 80 CONECT 79 162 163 CONECT 81 82 83 CONECT 82 164 165 166 CONECT 83 84 167 168 CONECT 84 85 86 86 CONECT 85 169 170 END