COMPND HMDB0008825 HETATM 1 C1 UNL 1 -14.580 1.928 3.013 1.00 0.00 C HETATM 2 C2 UNL 1 -14.308 3.052 2.069 1.00 0.00 C HETATM 3 C3 UNL 1 -12.977 2.703 1.327 1.00 0.00 C HETATM 4 C4 UNL 1 -13.244 1.436 0.624 1.00 0.00 C HETATM 5 C5 UNL 1 -12.222 0.730 -0.133 1.00 0.00 C HETATM 6 C6 UNL 1 -11.513 1.311 -1.288 1.00 0.00 C HETATM 7 C7 UNL 1 -10.672 2.449 -0.944 1.00 0.00 C HETATM 8 C8 UNL 1 -9.368 2.455 -1.136 1.00 0.00 C HETATM 9 C9 UNL 1 -8.627 1.330 -1.714 1.00 0.00 C HETATM 10 C10 UNL 1 -7.587 0.771 -0.749 1.00 0.00 C HETATM 11 C11 UNL 1 -6.910 -0.378 -1.490 1.00 0.00 C HETATM 12 C12 UNL 1 -5.849 -1.025 -0.647 1.00 0.00 C HETATM 13 C13 UNL 1 -4.757 -0.044 -0.233 1.00 0.00 C HETATM 14 C14 UNL 1 -4.079 0.545 -1.429 1.00 0.00 C HETATM 15 C15 UNL 1 -2.993 1.536 -1.102 1.00 0.00 C HETATM 16 C16 UNL 1 -1.945 0.817 -0.293 1.00 0.00 C HETATM 17 O1 UNL 1 -2.138 0.526 0.907 1.00 0.00 O HETATM 18 O2 UNL 1 -0.739 0.458 -0.853 1.00 0.00 O HETATM 19 C17 UNL 1 0.289 -0.219 -0.136 1.00 0.00 C HETATM 20 C18 UNL 1 1.466 0.639 0.094 1.00 0.00 C HETATM 21 O3 UNL 1 2.552 0.121 0.744 1.00 0.00 O HETATM 22 C19 UNL 1 3.513 -0.772 0.399 1.00 0.00 C HETATM 23 O4 UNL 1 3.475 -1.261 -0.754 1.00 0.00 O HETATM 24 C20 UNL 1 4.598 -1.169 1.371 1.00 0.00 C HETATM 25 C21 UNL 1 5.605 -2.089 0.785 1.00 0.00 C HETATM 26 C22 UNL 1 6.309 -1.476 -0.367 1.00 0.00 C HETATM 27 C23 UNL 1 7.026 -0.222 0.034 1.00 0.00 C HETATM 28 C24 UNL 1 8.047 -0.529 1.078 1.00 0.00 C HETATM 29 C25 UNL 1 8.827 0.718 1.515 1.00 0.00 C HETATM 30 C26 UNL 1 9.544 1.330 0.330 1.00 0.00 C HETATM 31 C27 UNL 1 10.336 2.557 0.743 1.00 0.00 C HETATM 32 C28 UNL 1 11.378 2.309 1.741 1.00 0.00 C HETATM 33 C29 UNL 1 12.427 1.337 1.552 1.00 0.00 C HETATM 34 C30 UNL 1 13.501 1.271 0.592 1.00 0.00 C HETATM 35 C31 UNL 1 13.250 1.158 -0.851 1.00 0.00 C HETATM 36 C32 UNL 1 12.615 2.303 -1.534 1.00 0.00 C HETATM 37 C33 UNL 1 0.464 -1.622 -0.602 1.00 0.00 C HETATM 38 O5 UNL 1 0.799 -1.695 -1.943 1.00 0.00 O HETATM 39 P1 UNL 1 1.011 -3.284 -2.463 1.00 0.00 P HETATM 40 O6 UNL 1 2.039 -3.256 -3.590 1.00 0.00 O HETATM 41 O7 UNL 1 -0.381 -4.000 -3.040 1.00 0.00 O HETATM 42 O8 UNL 1 1.714 -4.143 -1.189 1.00 0.00 O HETATM 43 C34 UNL 1 1.607 -5.512 -1.370 1.00 0.00 C HETATM 44 C35 UNL 1 2.271 -6.182 -0.174 1.00 0.00 C HETATM 45 N1 UNL 1 1.550 -5.736 1.012 1.00 0.00 N HETATM 46 H1 UNL 1 -15.228 1.180 2.542 1.00 0.00 H HETATM 47 H2 UNL 1 -13.622 1.461 3.312 1.00 0.00 H HETATM 48 H3 UNL 1 -15.157 2.274 3.923 1.00 0.00 H HETATM 49 H4 UNL 1 -15.080 3.007 1.245 1.00 0.00 H HETATM 50 H5 UNL 1 -14.246 4.038 2.528 1.00 0.00 H HETATM 51 H6 UNL 1 -12.190 2.705 2.076 1.00 0.00 H HETATM 52 H7 UNL 1 -12.854 3.607 0.683 1.00 0.00 H HETATM 53 H8 UNL 1 -13.598 0.705 1.439 1.00 0.00 H HETATM 54 H9 UNL 1 -14.223 1.543 0.031 1.00 0.00 H HETATM 55 H10 UNL 1 -12.702 -0.255 -0.489 1.00 0.00 H HETATM 56 H11 UNL 1 -11.466 0.301 0.628 1.00 0.00 H HETATM 57 H12 UNL 1 -12.240 1.578 -2.126 1.00 0.00 H HETATM 58 H13 UNL 1 -10.908 0.495 -1.779 1.00 0.00 H HETATM 59 H14 UNL 1 -11.091 3.385 -0.517 1.00 0.00 H HETATM 60 H15 UNL 1 -8.791 3.378 -0.841 1.00 0.00 H HETATM 61 H16 UNL 1 -9.151 0.577 -2.265 1.00 0.00 H HETATM 62 H17 UNL 1 -7.957 1.829 -2.517 1.00 0.00 H HETATM 63 H18 UNL 1 -8.017 0.438 0.193 1.00 0.00 H HETATM 64 H19 UNL 1 -6.797 1.517 -0.541 1.00 0.00 H HETATM 65 H20 UNL 1 -6.548 -0.056 -2.478 1.00 0.00 H HETATM 66 H21 UNL 1 -7.680 -1.165 -1.683 1.00 0.00 H HETATM 67 H22 UNL 1 -5.365 -1.833 -1.197 1.00 0.00 H HETATM 68 H23 UNL 1 -6.309 -1.429 0.253 1.00 0.00 H HETATM 69 H24 UNL 1 -4.035 -0.681 0.360 1.00 0.00 H HETATM 70 H25 UNL 1 -5.145 0.709 0.475 1.00 0.00 H HETATM 71 H26 UNL 1 -4.866 0.998 -2.082 1.00 0.00 H HETATM 72 H27 UNL 1 -3.677 -0.314 -2.036 1.00 0.00 H HETATM 73 H28 UNL 1 -2.552 1.907 -2.043 1.00 0.00 H HETATM 74 H29 UNL 1 -3.361 2.335 -0.458 1.00 0.00 H HETATM 75 H30 UNL 1 -0.186 -0.341 0.909 1.00 0.00 H HETATM 76 H31 UNL 1 1.141 1.546 0.726 1.00 0.00 H HETATM 77 H32 UNL 1 1.794 1.175 -0.855 1.00 0.00 H HETATM 78 H33 UNL 1 5.047 -0.259 1.764 1.00 0.00 H HETATM 79 H34 UNL 1 4.029 -1.650 2.215 1.00 0.00 H HETATM 80 H35 UNL 1 5.041 -3.027 0.478 1.00 0.00 H HETATM 81 H36 UNL 1 6.317 -2.370 1.587 1.00 0.00 H HETATM 82 H37 UNL 1 7.031 -2.254 -0.746 1.00 0.00 H HETATM 83 H38 UNL 1 5.677 -1.215 -1.235 1.00 0.00 H HETATM 84 H39 UNL 1 7.475 0.261 -0.871 1.00 0.00 H HETATM 85 H40 UNL 1 6.275 0.512 0.390 1.00 0.00 H HETATM 86 H41 UNL 1 8.708 -1.352 0.801 1.00 0.00 H HETATM 87 H42 UNL 1 7.504 -0.838 2.018 1.00 0.00 H HETATM 88 H43 UNL 1 8.107 1.390 1.993 1.00 0.00 H HETATM 89 H44 UNL 1 9.541 0.367 2.287 1.00 0.00 H HETATM 90 H45 UNL 1 10.179 0.549 -0.133 1.00 0.00 H HETATM 91 H46 UNL 1 8.838 1.682 -0.444 1.00 0.00 H HETATM 92 H47 UNL 1 10.538 3.197 -0.076 1.00 0.00 H HETATM 93 H48 UNL 1 9.500 3.189 1.308 1.00 0.00 H HETATM 94 H49 UNL 1 11.902 3.338 1.885 1.00 0.00 H HETATM 95 H50 UNL 1 10.901 2.200 2.784 1.00 0.00 H HETATM 96 H51 UNL 1 11.938 0.250 1.502 1.00 0.00 H HETATM 97 H52 UNL 1 12.949 1.260 2.619 1.00 0.00 H HETATM 98 H53 UNL 1 14.266 2.137 0.780 1.00 0.00 H HETATM 99 H54 UNL 1 14.110 0.325 0.861 1.00 0.00 H HETATM 100 H55 UNL 1 14.231 0.929 -1.402 1.00 0.00 H HETATM 101 H56 UNL 1 12.608 0.247 -1.088 1.00 0.00 H HETATM 102 H57 UNL 1 12.669 3.207 -0.904 1.00 0.00 H HETATM 103 H58 UNL 1 11.563 2.119 -1.832 1.00 0.00 H HETATM 104 H59 UNL 1 13.167 2.525 -2.519 1.00 0.00 H HETATM 105 H60 UNL 1 1.176 -2.148 0.053 1.00 0.00 H HETATM 106 H61 UNL 1 -0.563 -2.107 -0.444 1.00 0.00 H HETATM 107 H62 UNL 1 -1.207 -3.662 -2.644 1.00 0.00 H HETATM 108 H63 UNL 1 0.537 -5.832 -1.438 1.00 0.00 H HETATM 109 H64 UNL 1 2.087 -5.819 -2.321 1.00 0.00 H HETATM 110 H65 UNL 1 2.226 -7.288 -0.296 1.00 0.00 H HETATM 111 H66 UNL 1 3.333 -5.817 -0.155 1.00 0.00 H HETATM 112 H67 UNL 1 0.895 -6.456 1.369 1.00 0.00 H HETATM 113 H68 UNL 1 2.190 -5.382 1.758 1.00 0.00 H CONECT 1 2 46 47 48 CONECT 2 3 49 50 CONECT 3 4 51 52 CONECT 4 5 53 54 CONECT 5 6 55 56 CONECT 6 7 57 58 CONECT 7 8 8 59 CONECT 8 9 60 CONECT 9 10 61 62 CONECT 10 11 63 64 CONECT 11 12 65 66 CONECT 12 13 67 68 CONECT 13 14 69 70 CONECT 14 15 71 72 CONECT 15 16 73 74 CONECT 16 17 17 18 CONECT 18 19 CONECT 19 20 37 75 CONECT 20 21 76 77 CONECT 21 22 CONECT 22 23 23 24 CONECT 24 25 78 79 CONECT 25 26 80 81 CONECT 26 27 82 83 CONECT 27 28 84 85 CONECT 28 29 86 87 CONECT 29 30 88 89 CONECT 30 31 90 91 CONECT 31 32 92 93 CONECT 32 33 94 95 CONECT 33 34 96 97 CONECT 34 35 98 99 CONECT 35 36 100 101 CONECT 36 102 103 104 CONECT 37 38 105 106 CONECT 38 39 CONECT 39 40 40 41 42 CONECT 41 107 CONECT 42 43 CONECT 43 44 108 109 CONECT 44 45 110 111 CONECT 45 112 113 END