COMPND HMDB0304152 HETATM 1 C1 UNL 1 -3.222 1.548 1.772 1.00 0.00 C HETATM 2 C2 UNL 1 -3.940 0.536 0.903 1.00 0.00 C HETATM 3 C3 UNL 1 -4.611 -0.464 1.806 1.00 0.00 C HETATM 4 C4 UNL 1 -5.371 -1.511 1.107 1.00 0.00 C HETATM 5 C5 UNL 1 -6.514 -1.243 0.251 1.00 0.00 C HETATM 6 C6 UNL 1 -7.752 -0.676 0.880 1.00 0.00 C HETATM 7 C7 UNL 1 -7.591 0.663 1.518 1.00 0.00 C HETATM 8 C8 UNL 1 -8.891 -0.651 -0.106 1.00 0.00 C HETATM 9 C9 UNL 1 -9.113 -2.070 -0.651 1.00 0.00 C HETATM 10 C10 UNL 1 -10.566 -2.209 -0.985 1.00 0.00 C HETATM 11 C11 UNL 1 -11.037 -0.785 -0.833 1.00 0.00 C HETATM 12 C12 UNL 1 -12.493 -0.637 -0.685 1.00 0.00 C HETATM 13 C13 UNL 1 -13.241 -0.960 -1.931 1.00 0.00 C HETATM 14 C14 UNL 1 -13.699 0.225 -2.743 1.00 0.00 C HETATM 15 C15 UNL 1 -14.382 1.239 -1.936 1.00 0.00 C HETATM 16 C16 UNL 1 -15.152 2.138 -2.489 1.00 0.00 C HETATM 17 C17 UNL 1 -15.850 3.166 -1.718 1.00 0.00 C HETATM 18 O1 UNL 1 -16.492 4.091 -2.266 1.00 0.00 O HETATM 19 C18 UNL 1 -15.788 3.100 -0.245 1.00 0.00 C HETATM 20 C19 UNL 1 -14.388 2.593 0.127 1.00 0.00 C HETATM 21 C20 UNL 1 -14.161 1.214 -0.456 1.00 0.00 C HETATM 22 C21 UNL 1 -15.165 0.279 0.129 1.00 0.00 C HETATM 23 C22 UNL 1 -12.742 0.814 -0.282 1.00 0.00 C HETATM 24 C23 UNL 1 -12.144 1.054 1.058 1.00 0.00 C HETATM 25 C24 UNL 1 -10.606 0.975 0.862 1.00 0.00 C HETATM 26 C25 UNL 1 -10.270 -0.400 0.449 1.00 0.00 C HETATM 27 C26 UNL 1 -10.566 -1.399 1.552 1.00 0.00 C HETATM 28 C27 UNL 1 -2.848 -0.094 0.069 1.00 0.00 C HETATM 29 O2 UNL 1 -2.969 -0.257 -1.135 1.00 0.00 O HETATM 30 S1 UNL 1 -1.322 -0.632 0.829 1.00 0.00 S HETATM 31 C28 UNL 1 -0.203 -1.354 -0.379 1.00 0.00 C HETATM 32 C29 UNL 1 0.196 -0.305 -1.395 1.00 0.00 C HETATM 33 N1 UNL 1 0.783 0.823 -0.955 1.00 0.00 N HETATM 34 C30 UNL 1 1.457 1.611 -0.365 1.00 0.00 C HETATM 35 O3 UNL 1 1.316 3.000 -0.745 1.00 0.00 O1- HETATM 36 C31 UNL 1 2.438 1.428 0.712 1.00 0.00 C HETATM 37 C32 UNL 1 2.720 0.028 1.132 1.00 0.00 C HETATM 38 N2 UNL 1 3.228 -0.818 0.110 1.00 0.00 N HETATM 39 C33 UNL 1 4.439 -0.924 -0.239 1.00 0.00 C HETATM 40 O4 UNL 1 4.741 -1.831 -1.289 1.00 0.00 O1- HETATM 41 C34 UNL 1 5.508 -0.156 0.393 1.00 0.00 C HETATM 42 O5 UNL 1 6.174 0.611 -0.585 1.00 0.00 O HETATM 43 C35 UNL 1 6.531 -1.001 1.097 1.00 0.00 C HETATM 44 C36 UNL 1 5.841 -1.809 2.184 1.00 0.00 C HETATM 45 C37 UNL 1 7.488 -0.026 1.778 1.00 0.00 C HETATM 46 C38 UNL 1 7.268 -1.895 0.152 1.00 0.00 C HETATM 47 O6 UNL 1 8.216 -2.637 0.898 1.00 0.00 O HETATM 48 P1 UNL 1 9.086 -3.667 -0.115 1.00 0.00 P HETATM 49 O7 UNL 1 10.508 -3.759 0.398 1.00 0.00 O HETATM 50 O8 UNL 1 8.353 -5.209 -0.005 1.00 0.00 O HETATM 51 O9 UNL 1 9.002 -3.147 -1.703 1.00 0.00 O HETATM 52 P2 UNL 1 10.151 -1.999 -2.101 1.00 0.00 P HETATM 53 O10 UNL 1 11.378 -2.683 -2.695 1.00 0.00 O HETATM 54 O11 UNL 1 9.498 -0.908 -3.241 1.00 0.00 O HETATM 55 O12 UNL 1 10.614 -1.163 -0.728 1.00 0.00 O HETATM 56 C39 UNL 1 11.159 0.089 -1.067 1.00 0.00 C HETATM 57 C40 UNL 1 11.579 0.818 0.215 1.00 0.00 C HETATM 58 O13 UNL 1 12.513 0.018 0.827 1.00 0.00 O HETATM 59 C41 UNL 1 13.675 0.714 1.034 1.00 0.00 C HETATM 60 N3 UNL 1 14.820 -0.172 0.931 1.00 0.00 N HETATM 61 C42 UNL 1 14.773 -1.501 0.758 1.00 0.00 C HETATM 62 N4 UNL 1 16.040 -1.990 0.707 1.00 0.00 N HETATM 63 C43 UNL 1 16.905 -0.964 0.847 1.00 0.00 C HETATM 64 C44 UNL 1 18.271 -0.851 0.874 1.00 0.00 C HETATM 65 N5 UNL 1 19.116 -1.980 0.735 1.00 0.00 N HETATM 66 N6 UNL 1 18.818 0.358 1.034 1.00 0.00 N HETATM 67 C45 UNL 1 18.028 1.444 1.168 1.00 0.00 C HETATM 68 N7 UNL 1 16.691 1.370 1.147 1.00 0.00 N HETATM 69 C46 UNL 1 16.102 0.174 0.987 1.00 0.00 C HETATM 70 C47 UNL 1 13.727 1.691 -0.121 1.00 0.00 C HETATM 71 O14 UNL 1 14.519 2.783 0.231 1.00 0.00 O HETATM 72 C48 UNL 1 12.254 2.091 -0.209 1.00 0.00 C HETATM 73 O15 UNL 1 12.077 3.068 0.764 1.00 0.00 O HETATM 74 P3 UNL 1 11.558 4.516 0.058 1.00 0.00 P HETATM 75 O16 UNL 1 12.670 5.181 -0.732 1.00 0.00 O HETATM 76 O17 UNL 1 10.303 4.128 -1.007 1.00 0.00 O1- HETATM 77 O18 UNL 1 11.077 5.617 1.231 1.00 0.00 O1- HETATM 78 H1 UNL 1 -2.364 2.005 1.271 1.00 0.00 H HETATM 79 H2 UNL 1 -2.801 0.942 2.629 1.00 0.00 H HETATM 80 H3 UNL 1 -3.918 2.271 2.226 1.00 0.00 H HETATM 81 H4 UNL 1 -4.603 1.012 0.167 1.00 0.00 H HETATM 82 H5 UNL 1 -3.706 -1.030 2.266 1.00 0.00 H HETATM 83 H6 UNL 1 -5.059 -0.030 2.719 1.00 0.00 H HETATM 84 H7 UNL 1 -5.677 -2.265 1.901 1.00 0.00 H HETATM 85 H8 UNL 1 -4.589 -2.129 0.531 1.00 0.00 H HETATM 86 H9 UNL 1 -6.849 -2.261 -0.150 1.00 0.00 H HETATM 87 H10 UNL 1 -6.298 -0.577 -0.628 1.00 0.00 H HETATM 88 H11 UNL 1 -8.001 -1.382 1.729 1.00 0.00 H HETATM 89 H12 UNL 1 -8.012 0.740 2.531 1.00 0.00 H HETATM 90 H13 UNL 1 -6.563 1.089 1.469 1.00 0.00 H HETATM 91 H14 UNL 1 -8.163 1.408 0.878 1.00 0.00 H HETATM 92 H15 UNL 1 -8.730 -0.002 -0.964 1.00 0.00 H HETATM 93 H16 UNL 1 -8.807 -2.859 0.015 1.00 0.00 H HETATM 94 H17 UNL 1 -8.498 -2.144 -1.596 1.00 0.00 H HETATM 95 H18 UNL 1 -10.738 -2.536 -2.016 1.00 0.00 H HETATM 96 H19 UNL 1 -11.104 -2.864 -0.251 1.00 0.00 H HETATM 97 H20 UNL 1 -10.638 -0.175 -1.642 1.00 0.00 H HETATM 98 H21 UNL 1 -12.890 -1.324 0.101 1.00 0.00 H HETATM 99 H22 UNL 1 -12.624 -1.590 -2.583 1.00 0.00 H HETATM 100 H23 UNL 1 -14.175 -1.562 -1.724 1.00 0.00 H HETATM 101 H24 UNL 1 -14.399 -0.167 -3.520 1.00 0.00 H HETATM 102 H25 UNL 1 -12.782 0.658 -3.220 1.00 0.00 H HETATM 103 H26 UNL 1 -15.327 2.183 -3.576 1.00 0.00 H HETATM 104 H27 UNL 1 -16.572 2.394 0.100 1.00 0.00 H HETATM 105 H28 UNL 1 -15.930 4.068 0.261 1.00 0.00 H HETATM 106 H29 UNL 1 -14.373 2.531 1.222 1.00 0.00 H HETATM 107 H30 UNL 1 -13.676 3.332 -0.296 1.00 0.00 H HETATM 108 H31 UNL 1 -15.734 0.764 0.976 1.00 0.00 H HETATM 109 H32 UNL 1 -14.781 -0.674 0.497 1.00 0.00 H HETATM 110 H33 UNL 1 -15.982 0.017 -0.609 1.00 0.00 H HETATM 111 H34 UNL 1 -12.145 1.424 -1.022 1.00 0.00 H HETATM 112 H35 UNL 1 -12.443 0.274 1.774 1.00 0.00 H HETATM 113 H36 UNL 1 -12.417 2.044 1.449 1.00 0.00 H HETATM 114 H37 UNL 1 -10.337 1.723 0.122 1.00 0.00 H HETATM 115 H38 UNL 1 -10.155 1.188 1.864 1.00 0.00 H HETATM 116 H39 UNL 1 -9.842 -2.206 1.600 1.00 0.00 H HETATM 117 H40 UNL 1 -11.576 -1.810 1.535 1.00 0.00 H HETATM 118 H41 UNL 1 -10.489 -0.822 2.515 1.00 0.00 H HETATM 119 H42 UNL 1 -0.757 -2.139 -0.998 1.00 0.00 H HETATM 120 H43 UNL 1 0.658 -1.867 0.041 1.00 0.00 H HETATM 121 H44 UNL 1 -0.786 -0.049 -1.933 1.00 0.00 H HETATM 122 H45 UNL 1 0.795 -0.819 -2.234 1.00 0.00 H HETATM 123 H46 UNL 1 2.076 1.984 1.641 1.00 0.00 H HETATM 124 H47 UNL 1 3.404 1.937 0.473 1.00 0.00 H HETATM 125 H48 UNL 1 3.391 -0.008 2.035 1.00 0.00 H HETATM 126 H49 UNL 1 1.749 -0.400 1.510 1.00 0.00 H HETATM 127 H50 UNL 1 5.114 0.544 1.188 1.00 0.00 H HETATM 128 H51 UNL 1 5.520 1.061 -1.177 1.00 0.00 H HETATM 129 H52 UNL 1 5.138 -2.530 1.689 1.00 0.00 H HETATM 130 H53 UNL 1 5.350 -1.130 2.883 1.00 0.00 H HETATM 131 H54 UNL 1 6.593 -2.409 2.720 1.00 0.00 H HETATM 132 H55 UNL 1 8.228 0.272 0.996 1.00 0.00 H HETATM 133 H56 UNL 1 8.049 -0.500 2.585 1.00 0.00 H HETATM 134 H57 UNL 1 6.906 0.843 2.110 1.00 0.00 H HETATM 135 H58 UNL 1 7.772 -1.280 -0.607 1.00 0.00 H HETATM 136 H59 UNL 1 6.598 -2.682 -0.275 1.00 0.00 H HETATM 137 H60 UNL 1 8.483 -5.522 0.941 1.00 0.00 H HETATM 138 H61 UNL 1 10.154 -0.771 -3.969 1.00 0.00 H HETATM 139 H62 UNL 1 12.100 -0.102 -1.633 1.00 0.00 H HETATM 140 H63 UNL 1 10.421 0.655 -1.652 1.00 0.00 H HETATM 141 H64 UNL 1 10.684 1.043 0.838 1.00 0.00 H HETATM 142 H65 UNL 1 13.702 1.297 1.979 1.00 0.00 H HETATM 143 H66 UNL 1 13.890 -2.104 0.671 1.00 0.00 H HETATM 144 H67 UNL 1 19.067 -2.736 1.480 1.00 0.00 H HETATM 145 H68 UNL 1 19.777 -2.110 -0.052 1.00 0.00 H HETATM 146 H69 UNL 1 18.484 2.413 1.296 1.00 0.00 H HETATM 147 H70 UNL 1 14.004 1.225 -1.068 1.00 0.00 H HETATM 148 H71 UNL 1 14.688 3.327 -0.571 1.00 0.00 H HETATM 149 H72 UNL 1 11.995 2.442 -1.216 1.00 0.00 H CONECT 1 2 78 79 80 CONECT 2 3 28 81 CONECT 3 4 82 83 CONECT 4 5 84 85 CONECT 5 6 86 87 CONECT 6 7 8 88 CONECT 7 89 90 91 CONECT 8 9 26 92 CONECT 9 10 93 94 CONECT 10 11 95 96 CONECT 11 12 26 97 CONECT 12 13 23 98 CONECT 13 14 99 100 CONECT 14 15 101 102 CONECT 15 16 16 21 CONECT 16 17 103 CONECT 17 18 18 19 CONECT 19 20 104 105 CONECT 20 21 106 107 CONECT 21 22 23 CONECT 22 108 109 110 CONECT 23 24 111 CONECT 24 25 112 113 CONECT 25 26 114 115 CONECT 26 27 CONECT 27 116 117 118 CONECT 28 29 29 30 CONECT 30 31 CONECT 31 32 119 120 CONECT 32 33 121 122 CONECT 33 34 34 CONECT 34 35 36 CONECT 36 37 123 124 CONECT 37 38 125 126 CONECT 38 39 39 CONECT 39 40 41 CONECT 41 42 43 127 CONECT 42 128 CONECT 43 44 45 46 CONECT 44 129 130 131 CONECT 45 132 133 134 CONECT 46 47 135 136 CONECT 47 48 CONECT 48 49 49 50 51 CONECT 50 137 CONECT 51 52 CONECT 52 53 53 54 55 CONECT 54 138 CONECT 55 56 CONECT 56 57 139 140 CONECT 57 58 72 141 CONECT 58 59 CONECT 59 60 70 142 CONECT 60 61 69 CONECT 61 62 62 143 CONECT 62 63 CONECT 63 64 64 69 CONECT 64 65 66 CONECT 65 144 145 CONECT 66 67 67 CONECT 67 68 146 CONECT 68 69 69 CONECT 70 71 72 147 CONECT 71 148 CONECT 72 73 149 CONECT 73 74 CONECT 74 75 75 76 77 END