COMPND HMDB0039435 HETATM 1 C1 UNL 1 4.053 -0.177 2.162 1.00 0.00 C HETATM 2 C2 UNL 1 3.069 -0.958 1.350 1.00 0.00 C HETATM 3 O1 UNL 1 2.162 -1.587 1.931 1.00 0.00 O HETATM 4 O2 UNL 1 3.137 -0.994 -0.008 1.00 0.00 O HETATM 5 C3 UNL 1 2.321 -1.613 -0.934 1.00 0.00 C HETATM 6 C4 UNL 1 3.032 -2.298 -2.089 1.00 0.00 C HETATM 7 O3 UNL 1 3.926 -1.407 -2.734 1.00 0.00 O HETATM 8 C5 UNL 1 5.339 -1.488 -2.651 1.00 0.00 C HETATM 9 O4 UNL 1 6.003 -1.791 -3.676 1.00 0.00 O HETATM 10 C6 UNL 1 6.146 -1.253 -1.438 1.00 0.00 C HETATM 11 C7 UNL 1 6.715 -2.458 -0.934 1.00 0.00 C HETATM 12 C8 UNL 1 7.375 -2.540 0.253 1.00 0.00 C HETATM 13 O5 UNL 1 7.919 -3.723 0.722 1.00 0.00 O HETATM 14 C9 UNL 1 7.505 -1.407 1.014 1.00 0.00 C HETATM 15 O6 UNL 1 8.165 -1.453 2.226 1.00 0.00 O HETATM 16 C10 UNL 1 6.961 -0.224 0.532 1.00 0.00 C HETATM 17 O7 UNL 1 7.066 0.937 1.313 1.00 0.00 O HETATM 18 C11 UNL 1 6.279 -0.111 -0.701 1.00 0.00 C HETATM 19 C12 UNL 1 5.995 1.295 -1.124 1.00 0.00 C HETATM 20 C13 UNL 1 4.840 1.823 -1.631 1.00 0.00 C HETATM 21 C14 UNL 1 4.824 3.250 -1.825 1.00 0.00 C HETATM 22 C15 UNL 1 5.853 4.082 -1.548 1.00 0.00 C HETATM 23 O8 UNL 1 5.738 5.467 -1.765 1.00 0.00 O HETATM 24 C16 UNL 1 6.988 3.518 -1.057 1.00 0.00 C HETATM 25 O9 UNL 1 8.058 4.356 -0.773 1.00 0.00 O HETATM 26 C17 UNL 1 7.119 2.152 -0.831 1.00 0.00 C HETATM 27 O10 UNL 1 8.313 1.771 -0.375 1.00 0.00 O HETATM 28 C18 UNL 1 3.618 1.214 -2.158 1.00 0.00 C HETATM 29 O11 UNL 1 3.555 1.531 -3.469 1.00 0.00 O HETATM 30 O12 UNL 1 2.620 0.486 -1.727 1.00 0.00 O HETATM 31 C19 UNL 1 1.640 -0.404 -1.763 1.00 0.00 C HETATM 32 C20 UNL 1 0.424 0.022 -0.923 1.00 0.00 C HETATM 33 O13 UNL 1 0.101 1.294 -1.336 1.00 0.00 O HETATM 34 C21 UNL 1 0.278 2.570 -0.965 1.00 0.00 C HETATM 35 O14 UNL 1 1.164 3.248 -1.633 1.00 0.00 O HETATM 36 C22 UNL 1 -0.354 3.370 0.082 1.00 0.00 C HETATM 37 C23 UNL 1 0.425 4.401 0.645 1.00 0.00 C HETATM 38 C24 UNL 1 -0.042 5.211 1.674 1.00 0.00 C HETATM 39 O15 UNL 1 0.763 6.230 2.198 1.00 0.00 O HETATM 40 C25 UNL 1 -1.303 4.999 2.164 1.00 0.00 C HETATM 41 O16 UNL 1 -1.807 5.784 3.194 1.00 0.00 O HETATM 42 C26 UNL 1 -2.074 3.984 1.614 1.00 0.00 C HETATM 43 C27 UNL 1 -1.586 3.213 0.596 1.00 0.00 C HETATM 44 C28 UNL 1 -2.702 2.345 0.208 1.00 0.00 C HETATM 45 C29 UNL 1 -2.228 1.105 -0.373 1.00 0.00 C HETATM 46 C30 UNL 1 -1.831 0.106 0.488 1.00 0.00 C HETATM 47 C31 UNL 1 -1.653 0.544 1.834 1.00 0.00 C HETATM 48 O17 UNL 1 -0.601 0.298 2.485 1.00 0.00 O HETATM 49 C32 UNL 1 -2.777 1.330 2.478 1.00 0.00 C HETATM 50 O18 UNL 1 -2.281 1.964 3.610 1.00 0.00 O HETATM 51 O19 UNL 1 -3.721 0.402 2.951 1.00 0.00 O HETATM 52 C33 UNL 1 -3.445 2.220 1.493 1.00 0.00 C HETATM 53 O20 UNL 1 -4.772 1.948 1.293 1.00 0.00 O HETATM 54 O21 UNL 1 -3.365 3.573 1.953 1.00 0.00 O HETATM 55 C34 UNL 1 -1.651 -1.203 -0.148 1.00 0.00 C HETATM 56 C35 UNL 1 -2.199 -2.394 0.377 1.00 0.00 C HETATM 57 C36 UNL 1 -1.810 -2.930 1.623 1.00 0.00 C HETATM 58 O22 UNL 1 -0.702 -2.355 2.248 1.00 0.00 O HETATM 59 C37 UNL 1 -2.469 -3.957 2.182 1.00 0.00 C HETATM 60 C38 UNL 1 -3.533 -4.544 1.602 1.00 0.00 C HETATM 61 O23 UNL 1 -4.242 -5.605 2.148 1.00 0.00 O HETATM 62 C39 UNL 1 -4.001 -4.078 0.344 1.00 0.00 C HETATM 63 C40 UNL 1 -3.314 -3.025 -0.214 1.00 0.00 C HETATM 64 O24 UNL 1 -3.802 -2.595 -1.447 1.00 0.00 O HETATM 65 C41 UNL 1 -5.076 -2.923 -1.964 1.00 0.00 C HETATM 66 C42 UNL 1 -6.096 -1.891 -1.720 1.00 0.00 C HETATM 67 C43 UNL 1 -6.975 -1.452 -2.686 1.00 0.00 C HETATM 68 C44 UNL 1 -7.920 -0.471 -2.479 1.00 0.00 C HETATM 69 O25 UNL 1 -8.758 -0.094 -3.494 1.00 0.00 O HETATM 70 C45 UNL 1 -8.012 0.131 -1.225 1.00 0.00 C HETATM 71 O26 UNL 1 -8.955 1.133 -0.980 1.00 0.00 O HETATM 72 C46 UNL 1 -7.152 -0.288 -0.248 1.00 0.00 C HETATM 73 O27 UNL 1 -7.277 0.337 1.000 1.00 0.00 O HETATM 74 C47 UNL 1 -6.210 -1.280 -0.485 1.00 0.00 C HETATM 75 C48 UNL 1 -5.485 -4.318 -1.616 1.00 0.00 C HETATM 76 O28 UNL 1 -6.848 -4.551 -1.933 1.00 0.00 O HETATM 77 C49 UNL 1 -5.192 -4.707 -0.220 1.00 0.00 C HETATM 78 C50 UNL 1 -0.745 -0.989 -1.281 1.00 0.00 C HETATM 79 O29 UNL 1 -1.493 -0.270 -2.277 1.00 0.00 O HETATM 80 C51 UNL 1 -2.056 0.903 -1.805 1.00 0.00 C HETATM 81 O30 UNL 1 -2.436 1.833 -2.568 1.00 0.00 O HETATM 82 H1 UNL 1 3.521 0.334 2.999 1.00 0.00 H HETATM 83 H2 UNL 1 4.906 -0.755 2.480 1.00 0.00 H HETATM 84 H3 UNL 1 4.393 0.659 1.497 1.00 0.00 H HETATM 85 H4 UNL 1 1.511 -2.159 -0.493 1.00 0.00 H HETATM 86 H5 UNL 1 3.395 -3.251 -1.771 1.00 0.00 H HETATM 87 H6 UNL 1 2.220 -2.502 -2.861 1.00 0.00 H HETATM 88 H7 UNL 1 6.668 -3.382 -1.542 1.00 0.00 H HETATM 89 H8 UNL 1 7.813 -4.547 0.162 1.00 0.00 H HETATM 90 H9 UNL 1 8.329 -0.719 2.853 1.00 0.00 H HETATM 91 H10 UNL 1 7.520 0.904 2.201 1.00 0.00 H HETATM 92 H11 UNL 1 3.924 3.741 -2.233 1.00 0.00 H HETATM 93 H12 UNL 1 6.576 6.012 -1.504 1.00 0.00 H HETATM 94 H13 UNL 1 8.912 3.978 -0.410 1.00 0.00 H HETATM 95 H14 UNL 1 9.099 1.474 -0.069 1.00 0.00 H HETATM 96 H15 UNL 1 1.214 -0.853 -2.658 1.00 0.00 H HETATM 97 H16 UNL 1 0.689 -0.032 0.110 1.00 0.00 H HETATM 98 H17 UNL 1 1.424 4.610 0.296 1.00 0.00 H HETATM 99 H18 UNL 1 1.688 6.366 1.813 1.00 0.00 H HETATM 100 H19 UNL 1 -1.347 6.533 3.643 1.00 0.00 H HETATM 101 H20 UNL 1 -3.397 2.842 -0.515 1.00 0.00 H HETATM 102 H21 UNL 1 -2.656 2.854 3.673 1.00 0.00 H HETATM 103 H22 UNL 1 -4.288 0.132 2.155 1.00 0.00 H HETATM 104 H23 UNL 1 -5.110 2.560 0.570 1.00 0.00 H HETATM 105 H24 UNL 1 -2.722 -0.971 -0.887 1.00 0.00 H HETATM 106 H25 UNL 1 -0.327 -2.683 3.140 1.00 0.00 H HETATM 107 H26 UNL 1 -2.117 -4.332 3.150 1.00 0.00 H HETATM 108 H27 UNL 1 -4.013 -6.024 3.035 1.00 0.00 H HETATM 109 H28 UNL 1 -4.943 -2.931 -3.098 1.00 0.00 H HETATM 110 H29 UNL 1 -6.913 -1.931 -3.682 1.00 0.00 H HETATM 111 H30 UNL 1 -9.480 0.619 -3.425 1.00 0.00 H HETATM 112 H31 UNL 1 -8.979 1.548 -0.058 1.00 0.00 H HETATM 113 H32 UNL 1 -6.682 0.077 1.766 1.00 0.00 H HETATM 114 H33 UNL 1 -5.552 -1.567 0.305 1.00 0.00 H HETATM 115 H34 UNL 1 -4.951 -5.048 -2.291 1.00 0.00 H HETATM 116 H35 UNL 1 -7.463 -4.051 -1.320 1.00 0.00 H HETATM 117 H36 UNL 1 -6.033 -4.460 0.494 1.00 0.00 H HETATM 118 H37 UNL 1 -5.061 -5.816 -0.181 1.00 0.00 H HETATM 119 H38 UNL 1 -0.304 -1.806 -1.806 1.00 0.00 H CONECT 1 2 82 83 84 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 31 85 CONECT 6 7 86 87 CONECT 7 8 CONECT 8 9 9 10 CONECT 10 11 11 18 CONECT 11 12 88 CONECT 12 13 14 14 CONECT 13 89 CONECT 14 15 16 CONECT 15 90 CONECT 16 17 18 18 CONECT 17 91 CONECT 18 19 CONECT 19 20 20 26 CONECT 20 21 28 CONECT 21 22 22 92 CONECT 22 23 24 CONECT 23 93 CONECT 24 25 26 26 CONECT 25 94 CONECT 26 27 CONECT 27 95 CONECT 28 29 29 30 CONECT 30 31 CONECT 31 32 96 CONECT 32 33 78 97 CONECT 33 34 CONECT 34 35 35 36 CONECT 36 37 37 43 CONECT 37 38 98 CONECT 38 39 40 40 CONECT 39 99 CONECT 40 41 42 CONECT 41 100 CONECT 42 43 43 54 CONECT 43 44 CONECT 44 45 52 101 CONECT 45 46 46 80 CONECT 46 47 55 CONECT 47 48 48 49 CONECT 49 50 51 52 CONECT 50 102 CONECT 51 103 CONECT 52 53 54 CONECT 53 104 CONECT 55 56 78 105 CONECT 56 57 57 63 CONECT 57 58 59 CONECT 58 106 CONECT 59 60 60 107 CONECT 60 61 62 CONECT 61 108 CONECT 62 63 63 77 CONECT 63 64 CONECT 64 65 CONECT 65 66 75 109 CONECT 66 67 67 74 CONECT 67 68 110 CONECT 68 69 70 70 CONECT 69 111 CONECT 70 71 72 CONECT 71 112 CONECT 72 73 74 74 CONECT 73 113 CONECT 74 114 CONECT 75 76 77 115 CONECT 76 116 CONECT 77 117 118 CONECT 78 79 119 CONECT 79 80 CONECT 80 81 81 END