COMPND HMDB0289356 HETATM 1 C1 UNL 1 9.359 0.500 -2.148 1.00 0.00 C HETATM 2 C2 UNL 1 9.731 -0.605 -3.097 1.00 0.00 C HETATM 3 C3 UNL 1 9.016 -0.536 -4.419 1.00 0.00 C HETATM 4 C4 UNL 1 7.525 -0.618 -4.332 1.00 0.00 C HETATM 5 C5 UNL 1 7.105 -1.951 -3.709 1.00 0.00 C HETATM 6 C6 UNL 1 5.649 -1.994 -3.650 1.00 0.00 C HETATM 7 C7 UNL 1 4.953 -2.134 -2.550 1.00 0.00 C HETATM 8 C8 UNL 1 5.499 -2.269 -1.246 1.00 0.00 C HETATM 9 C9 UNL 1 5.268 -1.353 -0.155 1.00 0.00 C HETATM 10 C10 UNL 1 4.613 -0.233 -0.147 1.00 0.00 C HETATM 11 C11 UNL 1 3.968 0.325 -1.315 1.00 0.00 C HETATM 12 C12 UNL 1 3.300 1.487 -1.192 1.00 0.00 C HETATM 13 C13 UNL 1 2.622 2.117 -2.346 1.00 0.00 C HETATM 14 C14 UNL 1 1.967 3.232 -2.164 1.00 0.00 C HETATM 15 C15 UNL 1 1.226 4.060 -3.081 1.00 0.00 C HETATM 16 S1 UNL 1 -0.256 3.549 -3.885 1.00 0.00 S HETATM 17 C16 UNL 1 -0.128 2.588 -5.355 1.00 0.00 C HETATM 18 C17 UNL 1 0.255 1.163 -5.346 1.00 0.00 C HETATM 19 N1 UNL 1 0.353 0.759 -6.836 1.00 0.00 N HETATM 20 C18 UNL 1 -0.766 0.242 -4.816 1.00 0.00 C HETATM 21 O1 UNL 1 -1.530 -0.414 -5.604 1.00 0.00 O HETATM 22 O2 UNL 1 -0.981 0.003 -3.483 1.00 0.00 O HETATM 23 C19 UNL 1 -1.992 -0.947 -3.104 1.00 0.00 C HETATM 24 C20 UNL 1 -1.912 -1.050 -1.560 1.00 0.00 C HETATM 25 C21 UNL 1 -2.558 0.171 -1.002 1.00 0.00 C HETATM 26 O3 UNL 1 -3.904 0.152 -1.351 1.00 0.00 O HETATM 27 P1 UNL 1 -4.931 1.298 -0.881 1.00 0.00 P HETATM 28 O4 UNL 1 -6.064 1.515 -1.894 1.00 0.00 O HETATM 29 O5 UNL 1 -5.784 0.869 0.562 1.00 0.00 O1- HETATM 30 O6 UNL 1 -4.322 2.849 -0.574 1.00 0.00 O HETATM 31 C22 UNL 1 -5.356 3.801 -0.778 1.00 0.00 C HETATM 32 C23 UNL 1 -4.894 5.193 -0.516 1.00 0.00 C HETATM 33 N2 UNL 1 -5.948 6.169 -0.730 1.00 0.00 N1+ HETATM 34 C24 UNL 1 -5.855 7.185 0.321 1.00 0.00 C HETATM 35 C25 UNL 1 -5.762 6.853 -1.998 1.00 0.00 C HETATM 36 C26 UNL 1 -7.282 5.594 -0.619 1.00 0.00 C HETATM 37 O7 UNL 1 -0.580 -1.348 -1.320 1.00 0.00 O HETATM 38 C27 UNL 1 -0.255 -2.682 -0.918 1.00 0.00 C HETATM 39 O8 UNL 1 -1.262 -3.411 -0.811 1.00 0.00 O HETATM 40 C28 UNL 1 1.144 -3.072 -0.693 1.00 0.00 C HETATM 41 C29 UNL 1 1.385 -4.514 -0.446 1.00 0.00 C HETATM 42 C30 UNL 1 0.972 -5.191 0.775 1.00 0.00 C HETATM 43 C31 UNL 1 -0.411 -5.137 1.276 1.00 0.00 C HETATM 44 C32 UNL 1 -0.561 -6.051 2.526 1.00 0.00 C HETATM 45 C33 UNL 1 -1.953 -5.819 3.088 1.00 0.00 C HETATM 46 C34 UNL 1 -3.059 -5.960 2.113 1.00 0.00 C HETATM 47 C35 UNL 1 -4.418 -5.713 2.734 1.00 0.00 C HETATM 48 C36 UNL 1 -4.489 -4.415 3.437 1.00 0.00 C HETATM 49 O9 UNL 1 -4.854 -3.245 3.007 1.00 0.00 O HETATM 50 C37 UNL 1 -4.766 -2.337 3.914 1.00 0.00 C HETATM 51 C38 UNL 1 -5.056 -0.852 3.906 1.00 0.00 C HETATM 52 C39 UNL 1 -3.723 -0.150 3.795 1.00 0.00 C HETATM 53 C40 UNL 1 -3.728 1.327 3.833 1.00 0.00 C HETATM 54 C41 UNL 1 -4.289 1.914 5.114 1.00 0.00 C HETATM 55 C42 UNL 1 -4.172 3.425 4.999 1.00 0.00 C HETATM 56 C43 UNL 1 -4.298 -2.929 5.099 1.00 0.00 C HETATM 57 C44 UNL 1 -4.036 -2.309 6.418 1.00 0.00 C HETATM 58 C45 UNL 1 -4.127 -4.259 4.780 1.00 0.00 C HETATM 59 C46 UNL 1 -3.696 -5.295 5.752 1.00 0.00 C HETATM 60 C47 UNL 1 1.213 5.518 -2.639 1.00 0.00 C HETATM 61 O10 UNL 1 0.461 6.304 -3.484 1.00 0.00 O HETATM 62 C48 UNL 1 1.052 5.767 -1.192 1.00 0.00 C HETATM 63 C49 UNL 1 -0.203 5.186 -0.587 1.00 0.00 C HETATM 64 C50 UNL 1 -0.226 5.559 0.889 1.00 0.00 C HETATM 65 C51 UNL 1 -1.369 5.029 1.627 1.00 0.00 C HETATM 66 O11 UNL 1 -2.188 4.251 1.158 1.00 0.00 O HETATM 67 O12 UNL 1 -1.500 5.472 2.963 1.00 0.00 O HETATM 68 H1 UNL 1 8.424 0.253 -1.611 1.00 0.00 H HETATM 69 H2 UNL 1 10.192 0.755 -1.464 1.00 0.00 H HETATM 70 H3 UNL 1 9.160 1.420 -2.756 1.00 0.00 H HETATM 71 H4 UNL 1 10.817 -0.504 -3.294 1.00 0.00 H HETATM 72 H5 UNL 1 9.620 -1.590 -2.582 1.00 0.00 H HETATM 73 H6 UNL 1 9.326 0.363 -5.009 1.00 0.00 H HETATM 74 H7 UNL 1 9.342 -1.453 -4.987 1.00 0.00 H HETATM 75 H8 UNL 1 7.133 -0.618 -5.367 1.00 0.00 H HETATM 76 H9 UNL 1 7.041 0.208 -3.795 1.00 0.00 H HETATM 77 H10 UNL 1 7.664 -2.156 -2.803 1.00 0.00 H HETATM 78 H11 UNL 1 7.458 -2.720 -4.466 1.00 0.00 H HETATM 79 H12 UNL 1 5.100 -1.909 -4.606 1.00 0.00 H HETATM 80 H13 UNL 1 3.845 -2.198 -2.685 1.00 0.00 H HETATM 81 H14 UNL 1 5.153 -3.319 -0.864 1.00 0.00 H HETATM 82 H15 UNL 1 6.625 -2.457 -1.295 1.00 0.00 H HETATM 83 H16 UNL 1 5.718 -1.638 0.855 1.00 0.00 H HETATM 84 H17 UNL 1 4.556 0.302 0.825 1.00 0.00 H HETATM 85 H18 UNL 1 3.971 -0.063 -2.300 1.00 0.00 H HETATM 86 H19 UNL 1 3.293 1.930 -0.207 1.00 0.00 H HETATM 87 H20 UNL 1 2.661 1.695 -3.329 1.00 0.00 H HETATM 88 H21 UNL 1 2.013 3.575 -1.073 1.00 0.00 H HETATM 89 H22 UNL 1 1.999 4.128 -4.013 1.00 0.00 H HETATM 90 H23 UNL 1 -1.136 2.713 -5.917 1.00 0.00 H HETATM 91 H24 UNL 1 0.634 3.114 -6.030 1.00 0.00 H HETATM 92 H25 UNL 1 1.258 1.001 -4.985 1.00 0.00 H HETATM 93 H26 UNL 1 0.595 -0.239 -6.757 1.00 0.00 H HETATM 94 H27 UNL 1 1.206 1.259 -7.129 1.00 0.00 H HETATM 95 H28 UNL 1 -1.779 -1.951 -3.490 1.00 0.00 H HETATM 96 H29 UNL 1 -2.988 -0.537 -3.354 1.00 0.00 H HETATM 97 H30 UNL 1 -2.592 -1.938 -1.295 1.00 0.00 H HETATM 98 H31 UNL 1 -2.138 1.119 -1.454 1.00 0.00 H HETATM 99 H32 UNL 1 -2.467 0.288 0.079 1.00 0.00 H HETATM 100 H33 UNL 1 -5.820 3.637 -1.765 1.00 0.00 H HETATM 101 H34 UNL 1 -6.157 3.551 -0.045 1.00 0.00 H HETATM 102 H35 UNL 1 -4.578 5.322 0.540 1.00 0.00 H HETATM 103 H36 UNL 1 -4.050 5.435 -1.167 1.00 0.00 H HETATM 104 H37 UNL 1 -5.087 7.927 0.132 1.00 0.00 H HETATM 105 H38 UNL 1 -5.812 6.707 1.328 1.00 0.00 H HETATM 106 H39 UNL 1 -6.841 7.718 0.312 1.00 0.00 H HETATM 107 H40 UNL 1 -4.694 7.166 -2.063 1.00 0.00 H HETATM 108 H41 UNL 1 -6.063 6.235 -2.862 1.00 0.00 H HETATM 109 H42 UNL 1 -6.407 7.743 -2.003 1.00 0.00 H HETATM 110 H43 UNL 1 -8.046 6.405 -0.679 1.00 0.00 H HETATM 111 H44 UNL 1 -7.354 5.194 0.419 1.00 0.00 H HETATM 112 H45 UNL 1 -7.528 4.883 -1.410 1.00 0.00 H HETATM 113 H46 UNL 1 1.686 -2.830 -1.661 1.00 0.00 H HETATM 114 H47 UNL 1 1.658 -2.409 0.047 1.00 0.00 H HETATM 115 H48 UNL 1 2.520 -4.661 -0.521 1.00 0.00 H HETATM 116 H49 UNL 1 1.022 -5.062 -1.380 1.00 0.00 H HETATM 117 H50 UNL 1 1.724 -4.895 1.591 1.00 0.00 H HETATM 118 H51 UNL 1 1.299 -6.302 0.623 1.00 0.00 H HETATM 119 H52 UNL 1 -1.128 -5.549 0.530 1.00 0.00 H HETATM 120 H53 UNL 1 -0.660 -4.145 1.650 1.00 0.00 H HETATM 121 H54 UNL 1 0.169 -5.690 3.254 1.00 0.00 H HETATM 122 H55 UNL 1 -0.381 -7.091 2.287 1.00 0.00 H HETATM 123 H56 UNL 1 -2.084 -6.595 3.871 1.00 0.00 H HETATM 124 H57 UNL 1 -2.013 -4.831 3.582 1.00 0.00 H HETATM 125 H58 UNL 1 -3.064 -6.978 1.676 1.00 0.00 H HETATM 126 H59 UNL 1 -2.996 -5.244 1.259 1.00 0.00 H HETATM 127 H60 UNL 1 -4.665 -6.581 3.403 1.00 0.00 H HETATM 128 H61 UNL 1 -5.201 -5.762 1.937 1.00 0.00 H HETATM 129 H62 UNL 1 -5.665 -0.674 2.991 1.00 0.00 H HETATM 130 H63 UNL 1 -5.645 -0.558 4.770 1.00 0.00 H HETATM 131 H64 UNL 1 -3.289 -0.435 2.780 1.00 0.00 H HETATM 132 H65 UNL 1 -3.028 -0.597 4.521 1.00 0.00 H HETATM 133 H66 UNL 1 -4.253 1.825 2.998 1.00 0.00 H HETATM 134 H67 UNL 1 -2.658 1.686 3.806 1.00 0.00 H HETATM 135 H68 UNL 1 -5.394 1.705 5.214 1.00 0.00 H HETATM 136 H69 UNL 1 -3.699 1.582 5.967 1.00 0.00 H HETATM 137 H70 UNL 1 -4.146 3.777 3.959 1.00 0.00 H HETATM 138 H71 UNL 1 -4.998 3.938 5.567 1.00 0.00 H HETATM 139 H72 UNL 1 -3.233 3.729 5.523 1.00 0.00 H HETATM 140 H73 UNL 1 -4.457 -1.291 6.480 1.00 0.00 H HETATM 141 H74 UNL 1 -2.941 -2.207 6.597 1.00 0.00 H HETATM 142 H75 UNL 1 -4.548 -2.909 7.235 1.00 0.00 H HETATM 143 H76 UNL 1 -2.595 -5.227 5.879 1.00 0.00 H HETATM 144 H77 UNL 1 -3.939 -6.329 5.406 1.00 0.00 H HETATM 145 H78 UNL 1 -4.129 -5.111 6.755 1.00 0.00 H HETATM 146 H79 UNL 1 2.308 5.909 -2.854 1.00 0.00 H HETATM 147 H80 UNL 1 0.867 7.211 -3.612 1.00 0.00 H HETATM 148 H81 UNL 1 1.966 5.515 -0.587 1.00 0.00 H HETATM 149 H82 UNL 1 0.946 6.895 -1.004 1.00 0.00 H HETATM 150 H83 UNL 1 -0.276 4.083 -0.687 1.00 0.00 H HETATM 151 H84 UNL 1 -1.064 5.656 -1.088 1.00 0.00 H HETATM 152 H85 UNL 1 0.743 5.255 1.357 1.00 0.00 H HETATM 153 H86 UNL 1 -0.235 6.676 0.996 1.00 0.00 H HETATM 154 H87 UNL 1 -1.480 6.491 3.085 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 71 72 CONECT 3 4 73 74 CONECT 4 5 75 76 CONECT 5 6 77 78 CONECT 6 7 7 79 CONECT 7 8 80 CONECT 8 9 81 82 CONECT 9 10 10 83 CONECT 10 11 84 CONECT 11 12 12 85 CONECT 12 13 86 CONECT 13 14 14 87 CONECT 14 15 88 CONECT 15 16 60 89 CONECT 16 17 CONECT 17 18 90 91 CONECT 18 19 20 92 CONECT 19 93 94 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 95 96 CONECT 24 25 37 97 CONECT 25 26 98 99 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 30 31 CONECT 31 32 100 101 CONECT 32 33 102 103 CONECT 33 34 35 36 CONECT 34 104 105 106 CONECT 35 107 108 109 CONECT 36 110 111 112 CONECT 37 38 CONECT 38 39 39 40 CONECT 40 41 113 114 CONECT 41 42 115 116 CONECT 42 43 117 118 CONECT 43 44 119 120 CONECT 44 45 121 122 CONECT 45 46 123 124 CONECT 46 47 125 126 CONECT 47 48 127 128 CONECT 48 49 58 58 CONECT 49 50 CONECT 50 51 56 56 CONECT 51 52 129 130 CONECT 52 53 131 132 CONECT 53 54 133 134 CONECT 54 55 135 136 CONECT 55 137 138 139 CONECT 56 57 58 CONECT 57 140 141 142 CONECT 58 59 CONECT 59 143 144 145 CONECT 60 61 62 146 CONECT 61 147 CONECT 62 63 148 149 CONECT 63 64 150 151 CONECT 64 65 152 153 CONECT 65 66 66 67 CONECT 67 154 END