COMPND HMDB0011728 HETATM 1 N1 UNL 1 -11.935 5.630 0.592 1.00 0.00 N HETATM 2 C1 UNL 1 -11.764 5.462 1.865 1.00 0.00 C HETATM 3 N2 UNL 1 -11.614 6.573 2.729 1.00 0.00 N HETATM 4 N3 UNL 1 -11.735 4.104 2.336 1.00 0.00 N HETATM 5 C2 UNL 1 -10.526 3.310 2.192 1.00 0.00 C HETATM 6 C3 UNL 1 -10.780 1.935 2.771 1.00 0.00 C HETATM 7 C4 UNL 1 -11.895 1.228 2.066 1.00 0.00 C HETATM 8 C5 UNL 1 -11.617 1.007 0.591 1.00 0.00 C HETATM 9 N4 UNL 1 -12.793 0.332 0.051 1.00 0.00 N HETATM 10 C6 UNL 1 -10.389 0.262 0.325 1.00 0.00 C HETATM 11 O1 UNL 1 -9.289 0.775 0.654 1.00 0.00 O HETATM 12 N5 UNL 1 -10.388 -1.043 -0.302 1.00 0.00 N HETATM 13 C7 UNL 1 -11.546 -1.771 -0.711 1.00 0.00 C HETATM 14 C8 UNL 1 -11.069 -3.143 -1.096 1.00 0.00 C HETATM 15 C9 UNL 1 -9.652 -3.224 -0.502 1.00 0.00 C HETATM 16 C10 UNL 1 -9.191 -1.806 -0.628 1.00 0.00 C HETATM 17 C11 UNL 1 -8.691 -1.413 -1.939 1.00 0.00 C HETATM 18 O2 UNL 1 -9.410 -0.559 -2.583 1.00 0.00 O HETATM 19 N6 UNL 1 -7.508 -1.862 -2.587 1.00 0.00 N HETATM 20 C12 UNL 1 -7.093 -1.414 -3.895 1.00 0.00 C HETATM 21 C13 UNL 1 -5.593 -1.561 -3.858 1.00 0.00 C HETATM 22 O3 UNL 1 -5.025 -1.585 -5.129 1.00 0.00 O HETATM 23 C14 UNL 1 -5.497 -2.949 -3.205 1.00 0.00 C HETATM 24 C15 UNL 1 -6.536 -2.814 -2.096 1.00 0.00 C HETATM 25 C16 UNL 1 -5.846 -2.347 -0.854 1.00 0.00 C HETATM 26 O4 UNL 1 -5.257 -3.186 -0.148 1.00 0.00 O HETATM 27 N7 UNL 1 -5.852 -0.987 -0.476 1.00 0.00 N HETATM 28 C17 UNL 1 -5.236 -0.440 0.692 1.00 0.00 C HETATM 29 C18 UNL 1 -3.797 -0.576 0.853 1.00 0.00 C HETATM 30 O5 UNL 1 -3.309 -0.029 1.919 1.00 0.00 O HETATM 31 N8 UNL 1 -2.838 -1.211 0.028 1.00 0.00 N HETATM 32 C19 UNL 1 -1.423 -1.186 0.402 1.00 0.00 C HETATM 33 C20 UNL 1 -0.999 -2.535 0.867 1.00 0.00 C HETATM 34 C21 UNL 1 -1.127 -3.630 -0.088 1.00 0.00 C HETATM 35 C22 UNL 1 -2.227 -4.458 -0.075 1.00 0.00 C HETATM 36 C23 UNL 1 -2.362 -5.474 -0.978 1.00 0.00 C HETATM 37 C24 UNL 1 -1.391 -5.677 -1.912 1.00 0.00 C HETATM 38 C25 UNL 1 -0.271 -4.865 -1.954 1.00 0.00 C HETATM 39 C26 UNL 1 -0.159 -3.847 -1.034 1.00 0.00 C HETATM 40 C27 UNL 1 -0.554 -0.630 -0.642 1.00 0.00 C HETATM 41 O6 UNL 1 -1.003 -0.324 -1.751 1.00 0.00 O HETATM 42 N9 UNL 1 0.814 -0.451 -0.345 1.00 0.00 N HETATM 43 C28 UNL 1 1.809 0.077 -1.266 1.00 0.00 C HETATM 44 C29 UNL 1 1.812 1.591 -0.977 1.00 0.00 C HETATM 45 O7 UNL 1 0.575 2.137 -1.204 1.00 0.00 O HETATM 46 C30 UNL 1 3.114 -0.508 -0.948 1.00 0.00 C HETATM 47 O8 UNL 1 3.187 -1.323 0.038 1.00 0.00 O HETATM 48 N10 UNL 1 4.309 -0.238 -1.648 1.00 0.00 N HETATM 49 C31 UNL 1 4.432 0.604 -2.817 1.00 0.00 C HETATM 50 C32 UNL 1 5.603 0.009 -3.580 1.00 0.00 C HETATM 51 C33 UNL 1 6.441 -0.625 -2.517 1.00 0.00 C HETATM 52 C34 UNL 1 5.615 -0.733 -1.300 1.00 0.00 C HETATM 53 C35 UNL 1 6.176 0.028 -0.144 1.00 0.00 C HETATM 54 O9 UNL 1 5.599 1.019 0.323 1.00 0.00 O HETATM 55 N11 UNL 1 7.397 -0.400 0.427 1.00 0.00 N HETATM 56 C36 UNL 1 7.984 0.318 1.561 1.00 0.00 C HETATM 57 C37 UNL 1 7.831 -0.526 2.826 1.00 0.00 C HETATM 58 C38 UNL 1 8.491 -1.844 2.704 1.00 0.00 C HETATM 59 C39 UNL 1 9.787 -2.119 3.062 1.00 0.00 C HETATM 60 C40 UNL 1 10.398 -3.342 2.944 1.00 0.00 C HETATM 61 C41 UNL 1 9.641 -4.368 2.422 1.00 0.00 C HETATM 62 C42 UNL 1 8.329 -4.149 2.043 1.00 0.00 C HETATM 63 C43 UNL 1 7.765 -2.906 2.183 1.00 0.00 C HETATM 64 C44 UNL 1 9.395 0.571 1.284 1.00 0.00 C HETATM 65 O10 UNL 1 9.912 0.126 0.229 1.00 0.00 O HETATM 66 N12 UNL 1 10.171 1.320 2.210 1.00 0.00 N HETATM 67 C45 UNL 1 11.564 1.603 2.002 1.00 0.00 C HETATM 68 C46 UNL 1 11.766 3.058 1.612 1.00 0.00 C HETATM 69 C47 UNL 1 11.038 3.379 0.353 1.00 0.00 C HETATM 70 C48 UNL 1 11.282 4.838 -0.005 1.00 0.00 C HETATM 71 N13 UNL 1 12.693 5.092 -0.221 1.00 0.00 N HETATM 72 C49 UNL 1 13.140 6.384 -0.568 1.00 0.00 C HETATM 73 N14 UNL 1 12.459 7.450 -0.290 1.00 0.00 N HETATM 74 N15 UNL 1 14.377 6.531 -1.240 1.00 0.00 N HETATM 75 C50 UNL 1 12.317 1.303 3.221 1.00 0.00 C HETATM 76 O11 UNL 1 11.747 0.889 4.243 1.00 0.00 O HETATM 77 O12 UNL 1 13.690 1.482 3.239 1.00 0.00 O HETATM 78 H1 UNL 1 -12.048 4.862 -0.074 1.00 0.00 H HETATM 79 H2 UNL 1 -10.818 7.250 2.550 1.00 0.00 H HETATM 80 H3 UNL 1 -12.251 6.739 3.518 1.00 0.00 H HETATM 81 H4 UNL 1 -12.609 3.748 2.770 1.00 0.00 H HETATM 82 H5 UNL 1 -9.694 3.767 2.801 1.00 0.00 H HETATM 83 H6 UNL 1 -10.228 3.276 1.143 1.00 0.00 H HETATM 84 H7 UNL 1 -11.089 2.084 3.837 1.00 0.00 H HETATM 85 H8 UNL 1 -9.857 1.325 2.833 1.00 0.00 H HETATM 86 H9 UNL 1 -12.111 0.265 2.576 1.00 0.00 H HETATM 87 H10 UNL 1 -12.818 1.827 2.143 1.00 0.00 H HETATM 88 H11 UNL 1 -11.544 2.024 0.127 1.00 0.00 H HETATM 89 H12 UNL 1 -13.454 0.021 0.814 1.00 0.00 H HETATM 90 H13 UNL 1 -13.362 1.044 -0.498 1.00 0.00 H HETATM 91 H14 UNL 1 -12.203 -1.906 0.203 1.00 0.00 H HETATM 92 H15 UNL 1 -12.134 -1.287 -1.525 1.00 0.00 H HETATM 93 H16 UNL 1 -11.019 -3.177 -2.201 1.00 0.00 H HETATM 94 H17 UNL 1 -11.702 -3.962 -0.706 1.00 0.00 H HETATM 95 H18 UNL 1 -9.088 -3.961 -1.059 1.00 0.00 H HETATM 96 H19 UNL 1 -9.788 -3.470 0.572 1.00 0.00 H HETATM 97 H20 UNL 1 -8.474 -1.563 0.192 1.00 0.00 H HETATM 98 H21 UNL 1 -7.409 -0.370 -4.103 1.00 0.00 H HETATM 99 H22 UNL 1 -7.450 -2.106 -4.714 1.00 0.00 H HETATM 100 H23 UNL 1 -5.171 -0.771 -3.213 1.00 0.00 H HETATM 101 H24 UNL 1 -4.395 -0.806 -5.255 1.00 0.00 H HETATM 102 H25 UNL 1 -5.811 -3.672 -3.981 1.00 0.00 H HETATM 103 H26 UNL 1 -4.494 -3.171 -2.856 1.00 0.00 H HETATM 104 H27 UNL 1 -6.943 -3.843 -1.973 1.00 0.00 H HETATM 105 H28 UNL 1 -6.363 -0.306 -1.127 1.00 0.00 H HETATM 106 H29 UNL 1 -5.798 -0.904 1.562 1.00 0.00 H HETATM 107 H30 UNL 1 -5.560 0.643 0.769 1.00 0.00 H HETATM 108 H31 UNL 1 -3.061 -1.712 -0.851 1.00 0.00 H HETATM 109 H32 UNL 1 -1.309 -0.504 1.308 1.00 0.00 H HETATM 110 H33 UNL 1 0.031 -2.520 1.329 1.00 0.00 H HETATM 111 H34 UNL 1 -1.655 -2.770 1.765 1.00 0.00 H HETATM 112 H35 UNL 1 -3.003 -4.319 0.676 1.00 0.00 H HETATM 113 H36 UNL 1 -3.247 -6.111 -0.942 1.00 0.00 H HETATM 114 H37 UNL 1 -1.507 -6.471 -2.611 1.00 0.00 H HETATM 115 H38 UNL 1 0.465 -5.075 -2.719 1.00 0.00 H HETATM 116 H39 UNL 1 0.736 -3.238 -1.108 1.00 0.00 H HETATM 117 H40 UNL 1 1.192 -0.706 0.615 1.00 0.00 H HETATM 118 H41 UNL 1 1.492 0.012 -2.315 1.00 0.00 H HETATM 119 H42 UNL 1 2.037 1.706 0.102 1.00 0.00 H HETATM 120 H43 UNL 1 2.570 2.101 -1.569 1.00 0.00 H HETATM 121 H44 UNL 1 -0.038 2.086 -0.427 1.00 0.00 H HETATM 122 H45 UNL 1 4.673 1.646 -2.593 1.00 0.00 H HETATM 123 H46 UNL 1 3.526 0.511 -3.481 1.00 0.00 H HETATM 124 H47 UNL 1 6.138 0.777 -4.175 1.00 0.00 H HETATM 125 H48 UNL 1 5.245 -0.827 -4.248 1.00 0.00 H HETATM 126 H49 UNL 1 7.302 0.085 -2.328 1.00 0.00 H HETATM 127 H50 UNL 1 6.863 -1.617 -2.852 1.00 0.00 H HETATM 128 H51 UNL 1 5.494 -1.803 -1.025 1.00 0.00 H HETATM 129 H52 UNL 1 7.864 -1.238 0.019 1.00 0.00 H HETATM 130 H53 UNL 1 7.424 1.252 1.754 1.00 0.00 H HETATM 131 H54 UNL 1 6.778 -0.623 3.121 1.00 0.00 H HETATM 132 H55 UNL 1 8.336 0.023 3.657 1.00 0.00 H HETATM 133 H56 UNL 1 10.368 -1.308 3.470 1.00 0.00 H HETATM 134 H57 UNL 1 11.413 -3.554 3.226 1.00 0.00 H HETATM 135 H58 UNL 1 10.053 -5.353 2.301 1.00 0.00 H HETATM 136 H59 UNL 1 7.771 -4.980 1.638 1.00 0.00 H HETATM 137 H60 UNL 1 6.742 -2.724 1.891 1.00 0.00 H HETATM 138 H61 UNL 1 9.741 1.695 3.086 1.00 0.00 H HETATM 139 H62 UNL 1 11.879 1.019 1.101 1.00 0.00 H HETATM 140 H63 UNL 1 12.858 3.159 1.423 1.00 0.00 H HETATM 141 H64 UNL 1 11.453 3.761 2.395 1.00 0.00 H HETATM 142 H65 UNL 1 9.923 3.299 0.486 1.00 0.00 H HETATM 143 H66 UNL 1 11.292 2.776 -0.520 1.00 0.00 H HETATM 144 H67 UNL 1 10.714 5.130 -0.909 1.00 0.00 H HETATM 145 H68 UNL 1 10.987 5.436 0.887 1.00 0.00 H HETATM 146 H69 UNL 1 13.400 4.331 -0.129 1.00 0.00 H HETATM 147 H70 UNL 1 11.536 7.279 0.219 1.00 0.00 H HETATM 148 H71 UNL 1 15.283 6.391 -0.736 1.00 0.00 H HETATM 149 H72 UNL 1 14.414 6.781 -2.248 1.00 0.00 H HETATM 150 H73 UNL 1 14.033 2.249 3.839 1.00 0.00 H CONECT 1 2 2 78 CONECT 2 3 4 CONECT 3 79 80 CONECT 4 5 81 CONECT 5 6 82 83 CONECT 6 7 84 85 CONECT 7 8 86 87 CONECT 8 9 10 88 CONECT 9 89 90 CONECT 10 11 11 12 CONECT 12 13 16 CONECT 13 14 91 92 CONECT 14 15 93 94 CONECT 15 16 95 96 CONECT 16 17 97 CONECT 17 18 18 19 CONECT 19 20 24 CONECT 20 21 98 99 CONECT 21 22 23 100 CONECT 22 101 CONECT 23 24 102 103 CONECT 24 25 104 CONECT 25 26 26 27 CONECT 27 28 105 CONECT 28 29 106 107 CONECT 29 30 30 31 CONECT 31 32 108 CONECT 32 33 40 109 CONECT 33 34 110 111 CONECT 34 35 35 39 CONECT 35 36 112 CONECT 36 37 37 113 CONECT 37 38 114 CONECT 38 39 39 115 CONECT 39 116 CONECT 40 41 41 42 CONECT 42 43 117 CONECT 43 44 46 118 CONECT 44 45 119 120 CONECT 45 121 CONECT 46 47 47 48 CONECT 48 49 52 CONECT 49 50 122 123 CONECT 50 51 124 125 CONECT 51 52 126 127 CONECT 52 53 128 CONECT 53 54 54 55 CONECT 55 56 129 CONECT 56 57 64 130 CONECT 57 58 131 132 CONECT 58 59 59 63 CONECT 59 60 133 CONECT 60 61 61 134 CONECT 61 62 135 CONECT 62 63 63 136 CONECT 63 137 CONECT 64 65 65 66 CONECT 66 67 138 CONECT 67 68 75 139 CONECT 68 69 140 141 CONECT 69 70 142 143 CONECT 70 71 144 145 CONECT 71 72 146 CONECT 72 73 73 74 CONECT 73 147 CONECT 74 148 149 CONECT 75 76 76 77 CONECT 77 150 END