COMPND HMDB0014547 HETATM 1 C1 UNL 1 7.373 1.820 -4.329 1.00 0.00 C HETATM 2 S1 UNL 1 7.783 0.202 -5.103 1.00 0.00 S HETATM 3 C2 UNL 1 7.008 -1.135 -4.146 1.00 0.00 C HETATM 4 C3 UNL 1 7.670 -1.155 -2.777 1.00 0.00 C HETATM 5 C4 UNL 1 7.104 -2.176 -1.843 1.00 0.00 C HETATM 6 N1 UNL 1 5.700 -1.869 -1.656 1.00 0.00 N HETATM 7 C5 UNL 1 4.725 -2.695 -1.038 1.00 0.00 C HETATM 8 O1 UNL 1 5.098 -3.805 -0.574 1.00 0.00 O HETATM 9 C6 UNL 1 3.337 -2.282 -0.933 1.00 0.00 C HETATM 10 C7 UNL 1 3.078 -0.853 -1.398 1.00 0.00 C HETATM 11 C8 UNL 1 3.792 0.131 -0.598 1.00 0.00 C HETATM 12 C9 UNL 1 4.508 -0.014 0.582 1.00 0.00 C HETATM 13 N2 UNL 1 4.978 1.166 0.965 1.00 0.00 N HETATM 14 C10 UNL 1 4.620 2.130 0.106 1.00 0.00 C HETATM 15 C11 UNL 1 4.842 3.491 0.040 1.00 0.00 C HETATM 16 C12 UNL 1 4.339 4.235 -0.983 1.00 0.00 C HETATM 17 C13 UNL 1 3.591 3.625 -1.976 1.00 0.00 C HETATM 18 C14 UNL 1 3.368 2.250 -1.909 1.00 0.00 C HETATM 19 C15 UNL 1 3.869 1.479 -0.885 1.00 0.00 C HETATM 20 N3 UNL 1 2.835 -2.497 0.420 1.00 0.00 N HETATM 21 C16 UNL 1 1.704 -1.840 0.938 1.00 0.00 C HETATM 22 O2 UNL 1 1.065 -1.023 0.286 1.00 0.00 O HETATM 23 C17 UNL 1 1.264 -2.122 2.347 1.00 0.00 C HETATM 24 N4 UNL 1 0.149 -1.191 2.677 1.00 0.00 N HETATM 25 C18 UNL 1 -1.049 -1.157 1.963 1.00 0.00 C HETATM 26 O3 UNL 1 -1.159 -1.988 1.023 1.00 0.00 O HETATM 27 C19 UNL 1 -2.142 -0.244 2.247 1.00 0.00 C HETATM 28 N5 UNL 1 -3.484 -0.802 2.159 1.00 0.00 N HETATM 29 C20 UNL 1 -4.540 -0.195 1.367 1.00 0.00 C HETATM 30 O4 UNL 1 -4.248 0.823 0.764 1.00 0.00 O HETATM 31 C21 UNL 1 -5.888 -0.800 1.333 1.00 0.00 C HETATM 32 C22 UNL 1 -5.899 -2.236 0.776 1.00 0.00 C HETATM 33 C23 UNL 1 -5.401 -2.123 -0.617 1.00 0.00 C HETATM 34 C24 UNL 1 -6.233 -1.942 -1.705 1.00 0.00 C HETATM 35 C25 UNL 1 -5.702 -1.730 -2.982 1.00 0.00 C HETATM 36 C26 UNL 1 -4.357 -1.690 -3.213 1.00 0.00 C HETATM 37 O5 UNL 1 -3.800 -1.462 -4.499 1.00 0.00 O HETATM 38 S2 UNL 1 -3.469 0.241 -4.802 1.00 0.00 S HETATM 39 O6 UNL 1 -4.554 1.090 -4.237 1.00 0.00 O HETATM 40 O7 UNL 1 -2.201 0.634 -4.124 1.00 0.00 O HETATM 41 O8 UNL 1 -3.291 0.506 -6.426 1.00 0.00 O HETATM 42 C27 UNL 1 -3.498 -1.873 -2.129 1.00 0.00 C HETATM 43 C28 UNL 1 -4.046 -2.084 -0.876 1.00 0.00 C HETATM 44 N6 UNL 1 -6.856 -0.014 0.640 1.00 0.00 N HETATM 45 C29 UNL 1 -7.485 1.188 1.190 1.00 0.00 C HETATM 46 O9 UNL 1 -7.273 1.545 2.351 1.00 0.00 O HETATM 47 C30 UNL 1 -8.399 1.954 0.303 1.00 0.00 C HETATM 48 C31 UNL 1 -7.701 3.351 0.242 1.00 0.00 C HETATM 49 C32 UNL 1 -8.523 4.279 -0.531 1.00 0.00 C HETATM 50 O10 UNL 1 -8.373 4.346 -1.780 1.00 0.00 O HETATM 51 O11 UNL 1 -9.473 5.091 0.101 1.00 0.00 O HETATM 52 N7 UNL 1 -9.752 2.126 0.633 1.00 0.00 N HETATM 53 C33 UNL 1 -10.715 1.118 0.847 1.00 0.00 C HETATM 54 O12 UNL 1 -10.249 -0.104 0.762 1.00 0.00 O HETATM 55 C34 UNL 1 -12.130 1.209 1.119 1.00 0.00 C HETATM 56 C35 UNL 1 -12.723 2.052 2.137 1.00 0.00 C HETATM 57 C36 UNL 1 -12.600 3.525 2.119 1.00 0.00 C HETATM 58 C37 UNL 1 -13.173 4.174 0.903 1.00 0.00 C HETATM 59 N8 UNL 1 -14.124 5.249 1.001 1.00 0.00 N HETATM 60 O13 UNL 1 -12.838 3.807 -0.213 1.00 0.00 O HETATM 61 N9 UNL 1 -12.753 -0.149 1.102 1.00 0.00 N HETATM 62 C38 UNL 1 -13.120 -0.741 -0.087 1.00 0.00 C HETATM 63 O14 UNL 1 -12.885 -0.061 -1.184 1.00 0.00 O HETATM 64 C39 UNL 1 -13.755 -2.029 -0.307 1.00 0.00 C HETATM 65 C40 UNL 1 -12.948 -3.243 0.141 1.00 0.00 C HETATM 66 C41 UNL 1 -13.838 -4.356 -0.464 1.00 0.00 C HETATM 67 C42 UNL 1 -14.131 -3.757 -1.800 1.00 0.00 C HETATM 68 O15 UNL 1 -14.480 -4.336 -2.863 1.00 0.00 O HETATM 69 N10 UNL 1 -13.946 -2.323 -1.712 1.00 0.00 N HETATM 70 C43 UNL 1 -2.010 0.613 3.477 1.00 0.00 C HETATM 71 C44 UNL 1 -2.222 -0.123 4.774 1.00 0.00 C HETATM 72 O16 UNL 1 -0.749 1.188 3.521 1.00 0.00 O HETATM 73 C45 UNL 1 7.793 -1.949 -0.495 1.00 0.00 C HETATM 74 O17 UNL 1 7.174 -1.671 0.537 1.00 0.00 O HETATM 75 N11 UNL 1 9.195 -2.070 -0.444 1.00 0.00 N HETATM 76 C46 UNL 1 9.900 -1.858 0.843 1.00 0.00 C HETATM 77 C47 UNL 1 10.910 -2.970 1.020 1.00 0.00 C HETATM 78 C48 UNL 1 10.188 -4.258 1.022 1.00 0.00 C HETATM 79 O18 UNL 1 9.865 -4.809 -0.030 1.00 0.00 O HETATM 80 O19 UNL 1 9.897 -4.806 2.232 1.00 0.00 O HETATM 81 C49 UNL 1 10.526 -0.497 0.728 1.00 0.00 C HETATM 82 O20 UNL 1 10.146 0.153 -0.256 1.00 0.00 O HETATM 83 N12 UNL 1 11.468 -0.031 1.685 1.00 0.00 N HETATM 84 C50 UNL 1 12.347 0.430 2.556 1.00 0.00 C HETATM 85 C51 UNL 1 13.786 0.072 2.288 1.00 0.00 C HETATM 86 C52 UNL 1 14.062 0.588 0.888 1.00 0.00 C HETATM 87 C53 UNL 1 13.832 -0.246 -0.188 1.00 0.00 C HETATM 88 C54 UNL 1 14.020 0.199 -1.452 1.00 0.00 C HETATM 89 C55 UNL 1 14.452 1.502 -1.726 1.00 0.00 C HETATM 90 C56 UNL 1 14.681 2.329 -0.640 1.00 0.00 C HETATM 91 C57 UNL 1 14.478 1.856 0.662 1.00 0.00 C HETATM 92 C58 UNL 1 12.329 1.974 2.656 1.00 0.00 C HETATM 93 N13 UNL 1 13.026 2.664 3.648 1.00 0.00 N HETATM 94 O21 UNL 1 11.640 2.561 1.790 1.00 0.00 O HETATM 95 H1 UNL 1 6.816 2.428 -5.075 1.00 0.00 H HETATM 96 H2 UNL 1 8.284 2.224 -3.931 1.00 0.00 H HETATM 97 H3 UNL 1 6.681 1.645 -3.473 1.00 0.00 H HETATM 98 H4 UNL 1 7.213 -2.071 -4.716 1.00 0.00 H HETATM 99 H5 UNL 1 5.905 -0.972 -4.000 1.00 0.00 H HETATM 100 H6 UNL 1 8.755 -1.399 -2.956 1.00 0.00 H HETATM 101 H7 UNL 1 7.627 -0.131 -2.346 1.00 0.00 H HETATM 102 H8 UNL 1 7.242 -3.211 -2.077 1.00 0.00 H HETATM 103 H9 UNL 1 5.403 -0.915 -2.029 1.00 0.00 H HETATM 104 H10 UNL 1 2.634 -2.861 -1.600 1.00 0.00 H HETATM 105 H11 UNL 1 3.556 -0.845 -2.440 1.00 0.00 H HETATM 106 H12 UNL 1 2.034 -0.658 -1.585 1.00 0.00 H HETATM 107 H13 UNL 1 4.650 -0.945 1.107 1.00 0.00 H HETATM 108 H14 UNL 1 5.553 1.362 1.820 1.00 0.00 H HETATM 109 H15 UNL 1 5.423 3.991 0.802 1.00 0.00 H HETATM 110 H16 UNL 1 4.504 5.285 -1.014 1.00 0.00 H HETATM 111 H17 UNL 1 3.150 4.145 -2.796 1.00 0.00 H HETATM 112 H18 UNL 1 2.776 1.798 -2.688 1.00 0.00 H HETATM 113 H19 UNL 1 3.363 -3.172 1.010 1.00 0.00 H HETATM 114 H20 UNL 1 2.098 -2.022 3.062 1.00 0.00 H HETATM 115 H21 UNL 1 0.855 -3.132 2.462 1.00 0.00 H HETATM 116 H22 UNL 1 0.338 -0.605 3.478 1.00 0.00 H HETATM 117 H23 UNL 1 -2.117 0.526 1.398 1.00 0.00 H HETATM 118 H24 UNL 1 -3.775 -1.679 2.667 1.00 0.00 H HETATM 119 H25 UNL 1 -6.277 -0.875 2.398 1.00 0.00 H HETATM 120 H26 UNL 1 -6.908 -2.642 0.864 1.00 0.00 H HETATM 121 H27 UNL 1 -5.193 -2.814 1.390 1.00 0.00 H HETATM 122 H28 UNL 1 -7.304 -2.014 -1.558 1.00 0.00 H HETATM 123 H29 UNL 1 -6.341 -1.587 -3.847 1.00 0.00 H HETATM 124 H30 UNL 1 -2.550 0.028 -6.834 1.00 0.00 H HETATM 125 H31 UNL 1 -2.433 -1.848 -2.304 1.00 0.00 H HETATM 126 H32 UNL 1 -3.415 -2.266 -0.018 1.00 0.00 H HETATM 127 H33 UNL 1 -7.166 -0.216 -0.320 1.00 0.00 H HETATM 128 H34 UNL 1 -8.353 1.511 -0.729 1.00 0.00 H HETATM 129 H35 UNL 1 -6.742 3.185 -0.296 1.00 0.00 H HETATM 130 H36 UNL 1 -7.452 3.681 1.278 1.00 0.00 H HETATM 131 H37 UNL 1 -9.677 6.002 -0.350 1.00 0.00 H HETATM 132 H38 UNL 1 -10.116 3.117 0.727 1.00 0.00 H HETATM 133 H39 UNL 1 -12.561 1.624 0.104 1.00 0.00 H HETATM 134 H40 UNL 1 -12.271 1.732 3.161 1.00 0.00 H HETATM 135 H41 UNL 1 -13.824 1.746 2.309 1.00 0.00 H HETATM 136 H42 UNL 1 -13.275 3.934 2.963 1.00 0.00 H HETATM 137 H43 UNL 1 -11.600 3.902 2.288 1.00 0.00 H HETATM 138 H44 UNL 1 -14.045 6.021 0.343 1.00 0.00 H HETATM 139 H45 UNL 1 -14.890 5.264 1.688 1.00 0.00 H HETATM 140 H46 UNL 1 -12.882 -0.576 2.027 1.00 0.00 H HETATM 141 H47 UNL 1 -14.734 -2.122 0.237 1.00 0.00 H HETATM 142 H48 UNL 1 -11.969 -3.319 -0.376 1.00 0.00 H HETATM 143 H49 UNL 1 -12.924 -3.320 1.237 1.00 0.00 H HETATM 144 H50 UNL 1 -13.299 -5.301 -0.513 1.00 0.00 H HETATM 145 H51 UNL 1 -14.813 -4.413 0.056 1.00 0.00 H HETATM 146 H52 UNL 1 -13.934 -1.647 -2.493 1.00 0.00 H HETATM 147 H53 UNL 1 -2.724 1.458 3.371 1.00 0.00 H HETATM 148 H54 UNL 1 -2.403 0.694 5.539 1.00 0.00 H HETATM 149 H55 UNL 1 -1.315 -0.645 5.150 1.00 0.00 H HETATM 150 H56 UNL 1 -3.056 -0.813 4.796 1.00 0.00 H HETATM 151 H57 UNL 1 -0.769 2.098 3.897 1.00 0.00 H HETATM 152 H58 UNL 1 9.727 -2.328 -1.306 1.00 0.00 H HETATM 153 H59 UNL 1 9.156 -1.893 1.627 1.00 0.00 H HETATM 154 H60 UNL 1 11.669 -2.912 0.187 1.00 0.00 H HETATM 155 H61 UNL 1 11.428 -2.791 1.988 1.00 0.00 H HETATM 156 H62 UNL 1 10.456 -4.725 3.036 1.00 0.00 H HETATM 157 H63 UNL 1 11.756 1.008 0.828 1.00 0.00 H HETATM 158 H64 UNL 1 12.094 0.230 3.671 1.00 0.00 H HETATM 159 H65 UNL 1 14.465 0.576 2.971 1.00 0.00 H HETATM 160 H66 UNL 1 13.951 -1.025 2.254 1.00 0.00 H HETATM 161 H67 UNL 1 13.505 -1.240 0.018 1.00 0.00 H HETATM 162 H68 UNL 1 13.844 -0.458 -2.316 1.00 0.00 H HETATM 163 H69 UNL 1 14.594 1.852 -2.743 1.00 0.00 H HETATM 164 H70 UNL 1 15.010 3.349 -0.824 1.00 0.00 H HETATM 165 H71 UNL 1 14.703 2.589 1.441 1.00 0.00 H HETATM 166 H72 UNL 1 12.849 2.406 4.641 1.00 0.00 H HETATM 167 H73 UNL 1 13.704 3.413 3.402 1.00 0.00 H CONECT 1 2 95 96 97 CONECT 2 3 CONECT 3 4 98 99 CONECT 4 5 100 101 CONECT 5 6 73 102 CONECT 6 7 103 CONECT 7 8 8 9 CONECT 9 10 20 104 CONECT 10 11 105 106 CONECT 11 12 12 19 CONECT 12 13 107 CONECT 13 14 108 CONECT 14 15 15 19 CONECT 15 16 109 CONECT 16 17 17 110 CONECT 17 18 111 CONECT 18 19 19 112 CONECT 20 21 113 CONECT 21 22 22 23 CONECT 23 24 114 115 CONECT 24 25 116 CONECT 25 26 26 27 CONECT 27 28 70 117 CONECT 28 29 118 CONECT 29 30 30 31 CONECT 31 32 44 119 CONECT 32 33 120 121 CONECT 33 34 34 43 CONECT 34 35 122 CONECT 35 36 36 123 CONECT 36 37 42 CONECT 37 38 CONECT 38 39 39 40 40 CONECT 38 41 CONECT 41 124 CONECT 42 43 43 125 CONECT 43 126 CONECT 44 45 127 CONECT 45 46 46 47 CONECT 47 48 52 128 CONECT 48 49 129 130 CONECT 49 50 50 51 CONECT 51 131 CONECT 52 53 132 CONECT 53 54 54 55 CONECT 55 56 61 133 CONECT 56 57 134 135 CONECT 57 58 136 137 CONECT 58 59 60 60 CONECT 59 138 139 CONECT 61 62 140 CONECT 62 63 63 64 CONECT 64 65 69 141 CONECT 65 66 142 143 CONECT 66 67 144 145 CONECT 67 68 68 69 CONECT 69 146 CONECT 70 71 72 147 CONECT 71 148 149 150 CONECT 72 151 CONECT 73 74 74 75 CONECT 75 76 152 CONECT 76 77 81 153 CONECT 77 78 154 155 CONECT 78 79 79 80 CONECT 80 156 CONECT 81 82 82 83 CONECT 83 84 157 CONECT 84 85 92 158 CONECT 85 86 159 160 CONECT 86 87 87 91 CONECT 87 88 161 CONECT 88 89 89 162 CONECT 89 90 163 CONECT 90 91 91 164 CONECT 91 165 CONECT 92 93 94 94 CONECT 93 166 167 END