COMPND HMDB0259743 HETATM 1 C1 UNL 1 11.969 4.134 -0.882 1.00 0.00 C HETATM 2 C2 UNL 1 13.137 3.271 -0.509 1.00 0.00 C HETATM 3 C3 UNL 1 13.868 2.815 -1.781 1.00 0.00 C HETATM 4 C4 UNL 1 12.807 2.097 0.357 1.00 0.00 C HETATM 5 N1 UNL 1 12.206 2.614 1.599 1.00 0.00 N HETATM 6 C5 UNL 1 12.002 1.038 -0.224 1.00 0.00 C HETATM 7 O1 UNL 1 12.211 -0.148 0.233 1.00 0.00 O HETATM 8 N2 UNL 1 11.020 1.159 -1.229 1.00 0.00 N HETATM 9 C6 UNL 1 10.309 -0.066 -1.694 1.00 0.00 C HETATM 10 C7 UNL 1 8.929 -0.059 -1.117 1.00 0.00 C HETATM 11 O2 UNL 1 8.520 1.000 -0.596 1.00 0.00 O HETATM 12 N3 UNL 1 8.090 -1.193 -1.131 1.00 0.00 N HETATM 13 C8 UNL 1 6.754 -1.258 -0.569 1.00 0.00 C HETATM 14 C9 UNL 1 6.763 -1.736 0.841 1.00 0.00 C HETATM 15 C10 UNL 1 7.591 -0.821 1.682 1.00 0.00 C HETATM 16 C11 UNL 1 8.932 -1.056 1.856 1.00 0.00 C HETATM 17 C12 UNL 1 9.712 -0.188 2.630 1.00 0.00 C HETATM 18 C13 UNL 1 9.094 0.897 3.203 1.00 0.00 C HETATM 19 O3 UNL 1 9.802 1.798 3.978 1.00 0.00 O HETATM 20 C14 UNL 1 7.735 1.160 3.045 1.00 0.00 C HETATM 21 C15 UNL 1 7.010 0.271 2.270 1.00 0.00 C HETATM 22 C16 UNL 1 5.736 -1.822 -1.431 1.00 0.00 C HETATM 23 O4 UNL 1 5.722 -1.315 -2.645 1.00 0.00 O HETATM 24 N4 UNL 1 4.774 -2.805 -1.225 1.00 0.00 N HETATM 25 C17 UNL 1 4.435 -3.705 -0.135 1.00 0.00 C HETATM 26 C18 UNL 1 4.550 -5.065 -0.886 1.00 0.00 C HETATM 27 C19 UNL 1 4.131 -4.727 -2.270 1.00 0.00 C HETATM 28 C20 UNL 1 3.764 -3.222 -2.234 1.00 0.00 C HETATM 29 C21 UNL 1 2.399 -3.171 -1.722 1.00 0.00 C HETATM 30 O5 UNL 1 1.596 -4.056 -2.210 1.00 0.00 O HETATM 31 N5 UNL 1 1.815 -2.305 -0.777 1.00 0.00 N HETATM 32 C22 UNL 1 0.467 -2.422 -0.375 1.00 0.00 C HETATM 33 C23 UNL 1 0.049 -2.271 1.024 1.00 0.00 C HETATM 34 C24 UNL 1 0.650 -3.212 2.004 1.00 0.00 C HETATM 35 C25 UNL 1 0.098 -4.413 2.447 1.00 0.00 C HETATM 36 N6 UNL 1 0.947 -4.970 3.303 1.00 0.00 N HETATM 37 C26 UNL 1 2.038 -4.213 3.464 1.00 0.00 C HETATM 38 C27 UNL 1 3.152 -4.399 4.265 1.00 0.00 C HETATM 39 C28 UNL 1 4.118 -3.398 4.222 1.00 0.00 C HETATM 40 C29 UNL 1 3.970 -2.286 3.424 1.00 0.00 C HETATM 41 C30 UNL 1 2.855 -2.154 2.656 1.00 0.00 C HETATM 42 C31 UNL 1 1.858 -3.108 2.650 1.00 0.00 C HETATM 43 C32 UNL 1 -0.530 -1.708 -1.263 1.00 0.00 C HETATM 44 O6 UNL 1 -0.396 -1.945 -2.507 1.00 0.00 O HETATM 45 N7 UNL 1 -1.488 -0.888 -0.736 1.00 0.00 N HETATM 46 C33 UNL 1 -2.565 -0.177 -1.414 1.00 0.00 C HETATM 47 C34 UNL 1 -3.555 0.263 -0.437 1.00 0.00 C HETATM 48 O7 UNL 1 -3.160 0.789 0.677 1.00 0.00 O HETATM 49 N8 UNL 1 -4.982 0.185 -0.544 1.00 0.00 N HETATM 50 C35 UNL 1 -5.759 0.693 0.561 1.00 0.00 C HETATM 51 C36 UNL 1 -5.735 -0.325 1.706 1.00 0.00 C HETATM 52 C37 UNL 1 -6.298 -1.654 1.401 1.00 0.00 C HETATM 53 C38 UNL 1 -7.728 -1.755 1.151 1.00 0.00 C HETATM 54 N9 UNL 1 -8.262 -2.646 0.153 1.00 0.00 N HETATM 55 O8 UNL 1 -8.589 -1.082 1.790 1.00 0.00 O HETATM 56 C39 UNL 1 -7.133 1.125 0.266 1.00 0.00 C HETATM 57 O9 UNL 1 -7.829 0.449 -0.524 1.00 0.00 O HETATM 58 N10 UNL 1 -7.662 2.277 0.868 1.00 0.00 N HETATM 59 C40 UNL 1 -8.877 2.968 0.923 1.00 0.00 C HETATM 60 C41 UNL 1 -8.956 4.387 0.578 1.00 0.00 C HETATM 61 C42 UNL 1 -8.683 4.953 -0.722 1.00 0.00 C HETATM 62 C43 UNL 1 -7.412 4.805 -1.438 1.00 0.00 C HETATM 63 N11 UNL 1 -7.055 3.464 -1.827 1.00 0.00 N HETATM 64 C44 UNL 1 -7.323 2.955 -2.964 1.00 0.00 C HETATM 65 N12 UNL 1 -6.934 1.632 -3.260 1.00 0.00 N HETATM 66 N13 UNL 1 -8.009 3.711 -3.937 1.00 0.00 N HETATM 67 C45 UNL 1 -10.121 2.205 0.547 1.00 0.00 C HETATM 68 O10 UNL 1 -10.069 1.249 -0.209 1.00 0.00 O HETATM 69 N14 UNL 1 -11.369 2.586 1.088 1.00 0.00 N HETATM 70 C46 UNL 1 -12.570 1.866 0.809 1.00 0.00 C HETATM 71 C47 UNL 1 -12.962 0.980 1.955 1.00 0.00 C HETATM 72 C48 UNL 1 -14.182 0.199 1.820 1.00 0.00 C HETATM 73 C49 UNL 1 -14.209 -0.982 1.083 1.00 0.00 C HETATM 74 C50 UNL 1 -15.339 -1.770 0.993 1.00 0.00 C HETATM 75 C51 UNL 1 -16.497 -1.385 1.656 1.00 0.00 C HETATM 76 C52 UNL 1 -16.483 -0.227 2.384 1.00 0.00 C HETATM 77 C53 UNL 1 -15.350 0.546 2.461 1.00 0.00 C HETATM 78 C54 UNL 1 -13.697 2.688 0.259 1.00 0.00 C HETATM 79 O11 UNL 1 -13.558 3.752 -0.360 1.00 0.00 O HETATM 80 O12 UNL 1 -15.014 2.236 0.462 1.00 0.00 O HETATM 81 C55 UNL 1 -1.959 1.117 -1.999 1.00 0.00 C HETATM 82 C56 UNL 1 -1.486 1.968 -0.865 1.00 0.00 C HETATM 83 O13 UNL 1 -0.956 0.792 -2.881 1.00 0.00 O HETATM 84 C57 UNL 1 10.305 -0.072 -3.200 1.00 0.00 C HETATM 85 C58 UNL 1 9.635 -1.249 -3.813 1.00 0.00 C HETATM 86 C59 UNL 1 11.743 -0.004 -3.725 1.00 0.00 C HETATM 87 H1 UNL 1 12.239 5.201 -0.611 1.00 0.00 H HETATM 88 H2 UNL 1 11.063 3.928 -0.284 1.00 0.00 H HETATM 89 H3 UNL 1 11.784 4.175 -1.983 1.00 0.00 H HETATM 90 H4 UNL 1 13.889 3.935 0.019 1.00 0.00 H HETATM 91 H5 UNL 1 14.117 1.728 -1.635 1.00 0.00 H HETATM 92 H6 UNL 1 14.808 3.362 -1.886 1.00 0.00 H HETATM 93 H7 UNL 1 13.266 2.892 -2.682 1.00 0.00 H HETATM 94 H8 UNL 1 13.835 1.675 0.647 1.00 0.00 H HETATM 95 H9 UNL 1 12.513 3.561 1.835 1.00 0.00 H HETATM 96 H10 UNL 1 11.188 2.496 1.530 1.00 0.00 H HETATM 97 H11 UNL 1 10.754 2.060 -1.681 1.00 0.00 H HETATM 98 H12 UNL 1 10.896 -0.909 -1.326 1.00 0.00 H HETATM 99 H13 UNL 1 8.493 -2.070 -1.589 1.00 0.00 H HETATM 100 H14 UNL 1 6.472 -0.139 -0.464 1.00 0.00 H HETATM 101 H15 UNL 1 7.226 -2.724 0.900 1.00 0.00 H HETATM 102 H16 UNL 1 5.739 -1.645 1.259 1.00 0.00 H HETATM 103 H17 UNL 1 9.426 -1.909 1.407 1.00 0.00 H HETATM 104 H18 UNL 1 10.753 -0.330 2.793 1.00 0.00 H HETATM 105 H19 UNL 1 10.785 1.737 4.179 1.00 0.00 H HETATM 106 H20 UNL 1 7.270 2.008 3.497 1.00 0.00 H HETATM 107 H21 UNL 1 5.958 0.444 2.127 1.00 0.00 H HETATM 108 H22 UNL 1 3.422 -3.611 0.248 1.00 0.00 H HETATM 109 H23 UNL 1 5.118 -3.713 0.710 1.00 0.00 H HETATM 110 H24 UNL 1 5.627 -5.337 -0.882 1.00 0.00 H HETATM 111 H25 UNL 1 3.934 -5.788 -0.358 1.00 0.00 H HETATM 112 H26 UNL 1 3.246 -5.314 -2.563 1.00 0.00 H HETATM 113 H27 UNL 1 4.913 -4.840 -3.038 1.00 0.00 H HETATM 114 H28 UNL 1 3.953 -2.738 -3.188 1.00 0.00 H HETATM 115 H29 UNL 1 2.422 -1.547 -0.363 1.00 0.00 H HETATM 116 H30 UNL 1 0.164 -3.535 -0.632 1.00 0.00 H HETATM 117 H31 UNL 1 -1.084 -2.399 1.094 1.00 0.00 H HETATM 118 H32 UNL 1 0.205 -1.246 1.414 1.00 0.00 H HETATM 119 H33 UNL 1 -0.860 -4.768 2.105 1.00 0.00 H HETATM 120 H34 UNL 1 0.785 -5.890 3.796 1.00 0.00 H HETATM 121 H35 UNL 1 3.300 -5.253 4.895 1.00 0.00 H HETATM 122 H36 UNL 1 4.986 -3.524 4.835 1.00 0.00 H HETATM 123 H37 UNL 1 4.732 -1.519 3.403 1.00 0.00 H HETATM 124 H38 UNL 1 2.701 -1.292 2.008 1.00 0.00 H HETATM 125 H39 UNL 1 -1.491 -0.685 0.328 1.00 0.00 H HETATM 126 H40 UNL 1 -3.009 -0.703 -2.258 1.00 0.00 H HETATM 127 H41 UNL 1 -5.404 -0.223 -1.375 1.00 0.00 H HETATM 128 H42 UNL 1 -5.174 1.557 1.017 1.00 0.00 H HETATM 129 H43 UNL 1 -6.405 0.144 2.492 1.00 0.00 H HETATM 130 H44 UNL 1 -4.740 -0.350 2.156 1.00 0.00 H HETATM 131 H45 UNL 1 -5.785 -2.157 0.527 1.00 0.00 H HETATM 132 H46 UNL 1 -6.079 -2.314 2.294 1.00 0.00 H HETATM 133 H47 UNL 1 -9.170 -3.111 0.247 1.00 0.00 H HETATM 134 H48 UNL 1 -7.677 -2.829 -0.718 1.00 0.00 H HETATM 135 H49 UNL 1 -6.885 2.810 1.490 1.00 0.00 H HETATM 136 H50 UNL 1 -9.091 2.972 2.106 1.00 0.00 H HETATM 137 H51 UNL 1 -8.290 4.933 1.335 1.00 0.00 H HETATM 138 H52 UNL 1 -9.980 4.758 0.902 1.00 0.00 H HETATM 139 H53 UNL 1 -8.812 6.103 -0.590 1.00 0.00 H HETATM 140 H54 UNL 1 -9.530 4.779 -1.479 1.00 0.00 H HETATM 141 H55 UNL 1 -6.546 5.329 -0.944 1.00 0.00 H HETATM 142 H56 UNL 1 -7.481 5.367 -2.425 1.00 0.00 H HETATM 143 H57 UNL 1 -7.678 0.903 -3.425 1.00 0.00 H HETATM 144 H58 UNL 1 -5.955 1.320 -3.330 1.00 0.00 H HETATM 145 H59 UNL 1 -7.489 4.241 -4.690 1.00 0.00 H HETATM 146 H60 UNL 1 -9.045 3.789 -3.973 1.00 0.00 H HETATM 147 H61 UNL 1 -11.411 3.415 1.711 1.00 0.00 H HETATM 148 H62 UNL 1 -12.325 1.151 -0.040 1.00 0.00 H HETATM 149 H63 UNL 1 -13.007 1.643 2.857 1.00 0.00 H HETATM 150 H64 UNL 1 -12.123 0.227 2.091 1.00 0.00 H HETATM 151 H65 UNL 1 -13.326 -1.338 0.536 1.00 0.00 H HETATM 152 H66 UNL 1 -15.327 -2.683 0.405 1.00 0.00 H HETATM 153 H67 UNL 1 -17.392 -2.018 1.581 1.00 0.00 H HETATM 154 H68 UNL 1 -17.418 0.046 2.899 1.00 0.00 H HETATM 155 H69 UNL 1 -15.417 1.451 3.051 1.00 0.00 H HETATM 156 H70 UNL 1 -15.743 2.878 0.803 1.00 0.00 H HETATM 157 H71 UNL 1 -2.810 1.583 -2.553 1.00 0.00 H HETATM 158 H72 UNL 1 -0.757 2.710 -1.265 1.00 0.00 H HETATM 159 H73 UNL 1 -1.038 1.406 -0.033 1.00 0.00 H HETATM 160 H74 UNL 1 -2.351 2.589 -0.508 1.00 0.00 H HETATM 161 H75 UNL 1 -1.012 1.378 -3.691 1.00 0.00 H HETATM 162 H76 UNL 1 9.820 0.884 -3.534 1.00 0.00 H HETATM 163 H77 UNL 1 9.945 -1.296 -4.898 1.00 0.00 H HETATM 164 H78 UNL 1 10.010 -2.198 -3.390 1.00 0.00 H HETATM 165 H79 UNL 1 8.528 -1.231 -3.795 1.00 0.00 H HETATM 166 H80 UNL 1 11.960 -0.926 -4.283 1.00 0.00 H HETATM 167 H81 UNL 1 11.886 0.858 -4.401 1.00 0.00 H HETATM 168 H82 UNL 1 12.459 0.022 -2.886 1.00 0.00 H CONECT 1 2 87 88 89 CONECT 2 3 4 90 CONECT 3 91 92 93 CONECT 4 5 6 94 CONECT 5 95 96 CONECT 6 7 7 8 CONECT 8 9 97 CONECT 9 10 84 98 CONECT 10 11 11 12 CONECT 12 13 99 CONECT 13 14 22 100 CONECT 14 15 101 102 CONECT 15 16 16 21 CONECT 16 17 103 CONECT 17 18 18 104 CONECT 18 19 20 CONECT 19 105 CONECT 20 21 21 106 CONECT 21 107 CONECT 22 23 23 24 CONECT 24 25 28 CONECT 25 26 108 109 CONECT 26 27 110 111 CONECT 27 28 112 113 CONECT 28 29 114 CONECT 29 30 30 31 CONECT 31 32 115 CONECT 32 33 43 116 CONECT 33 34 117 118 CONECT 34 35 35 42 CONECT 35 36 119 CONECT 36 37 120 CONECT 37 38 38 42 CONECT 38 39 121 CONECT 39 40 40 122 CONECT 40 41 123 CONECT 41 42 42 124 CONECT 43 44 44 45 CONECT 45 46 125 CONECT 46 47 81 126 CONECT 47 48 48 49 CONECT 49 50 127 CONECT 50 51 56 128 CONECT 51 52 129 130 CONECT 52 53 131 132 CONECT 53 54 55 55 CONECT 54 133 134 CONECT 56 57 57 58 CONECT 58 59 135 CONECT 59 60 67 136 CONECT 60 61 137 138 CONECT 61 62 139 140 CONECT 62 63 141 142 CONECT 63 64 64 CONECT 64 65 66 CONECT 65 143 144 CONECT 66 145 146 CONECT 67 68 68 69 CONECT 69 70 147 CONECT 70 71 78 148 CONECT 71 72 149 150 CONECT 72 73 73 77 CONECT 73 74 151 CONECT 74 75 75 152 CONECT 75 76 153 CONECT 76 77 77 154 CONECT 77 155 CONECT 78 79 79 80 CONECT 80 156 CONECT 81 82 83 157 CONECT 82 158 159 160 CONECT 83 161 CONECT 84 85 86 162 CONECT 85 163 164 165 CONECT 86 166 167 168 END