COMPND HMDB0304301 HETATM 1 C1 UNL 1 3.485 0.885 -0.574 1.00 0.00 C HETATM 2 O1 UNL 1 3.212 0.561 0.728 1.00 0.00 O HETATM 3 C2 UNL 1 3.146 1.385 1.835 1.00 0.00 C HETATM 4 C3 UNL 1 3.381 2.762 1.643 1.00 0.00 C HETATM 5 C4 UNL 1 3.336 3.659 2.707 1.00 0.00 C HETATM 6 C5 UNL 1 3.605 5.063 2.452 1.00 0.00 C HETATM 7 C6 UNL 1 3.808 5.499 1.231 1.00 0.00 C HETATM 8 C7 UNL 1 4.091 6.895 0.917 1.00 0.00 C HETATM 9 O2 UNL 1 4.184 7.697 2.102 1.00 0.00 O HETATM 10 C8 UNL 1 4.267 7.518 -0.189 1.00 0.00 C HETATM 11 C9 UNL 1 4.232 7.167 -1.551 1.00 0.00 C HETATM 12 O3 UNL 1 4.866 8.019 -2.357 1.00 0.00 O HETATM 13 C10 UNL 1 3.573 6.079 -2.221 1.00 0.00 C HETATM 14 C11 UNL 1 2.640 5.384 -1.696 1.00 0.00 C HETATM 15 C12 UNL 1 1.873 4.255 -2.183 1.00 0.00 C HETATM 16 C13 UNL 1 0.832 3.751 -1.384 1.00 0.00 C HETATM 17 C14 UNL 1 0.052 2.680 -1.787 1.00 0.00 C HETATM 18 C15 UNL 1 0.254 2.054 -2.985 1.00 0.00 C HETATM 19 O4 UNL 1 -0.528 0.968 -3.428 1.00 0.00 O HETATM 20 C16 UNL 1 -1.621 0.444 -2.766 1.00 0.00 C HETATM 21 O5 UNL 1 -1.665 -0.914 -2.507 1.00 0.00 O HETATM 22 C17 UNL 1 -2.585 -1.129 -1.425 1.00 0.00 C HETATM 23 C18 UNL 1 -2.375 -2.534 -0.989 1.00 0.00 C HETATM 24 O6 UNL 1 -2.998 -3.036 0.070 1.00 0.00 O HETATM 25 C19 UNL 1 -4.310 -3.213 0.218 1.00 0.00 C HETATM 26 O7 UNL 1 -4.629 -4.580 0.447 1.00 0.00 O HETATM 27 C20 UNL 1 -5.830 -4.753 1.079 1.00 0.00 C HETATM 28 C21 UNL 1 -6.385 -6.123 0.840 1.00 0.00 C HETATM 29 O8 UNL 1 -6.621 -6.438 -0.478 1.00 0.00 O HETATM 30 C22 UNL 1 -6.829 -3.655 0.807 1.00 0.00 C HETATM 31 O9 UNL 1 -7.132 -3.465 -0.522 1.00 0.00 O HETATM 32 C23 UNL 1 -6.282 -2.382 1.435 1.00 0.00 C HETATM 33 O10 UNL 1 -6.776 -1.315 0.692 1.00 0.00 O HETATM 34 C24 UNL 1 -4.800 -2.389 1.414 1.00 0.00 C HETATM 35 O11 UNL 1 -4.225 -2.880 2.594 1.00 0.00 O HETATM 36 C25 UNL 1 -3.948 -0.711 -1.808 1.00 0.00 C HETATM 37 O12 UNL 1 -4.467 -1.442 -2.878 1.00 0.00 O HETATM 38 C26 UNL 1 -3.955 0.750 -2.275 1.00 0.00 C HETATM 39 O13 UNL 1 -5.198 1.098 -2.773 1.00 0.00 O HETATM 40 C27 UNL 1 -2.959 0.871 -3.405 1.00 0.00 C HETATM 41 O14 UNL 1 -3.326 0.010 -4.412 1.00 0.00 O HETATM 42 C28 UNL 1 1.279 2.540 -3.782 1.00 0.00 C HETATM 43 O15 UNL 1 1.503 1.914 -5.009 1.00 0.00 O HETATM 44 C29 UNL 1 2.500 2.286 -5.922 1.00 0.00 C HETATM 45 C30 UNL 1 2.072 3.626 -3.376 1.00 0.00 C HETATM 46 C31 UNL 1 3.053 3.177 3.953 1.00 0.00 C HETATM 47 C32 UNL 1 2.821 1.845 4.156 1.00 0.00 C HETATM 48 C33 UNL 1 2.869 0.927 3.081 1.00 0.00 C HETATM 49 O16 UNL 1 2.636 -0.383 3.365 1.00 0.00 O HETATM 50 C34 UNL 1 2.638 -1.487 2.557 1.00 0.00 C HETATM 51 O17 UNL 1 3.965 -2.091 2.596 1.00 0.00 O HETATM 52 C35 UNL 1 4.118 -2.700 1.381 1.00 0.00 C HETATM 53 C36 UNL 1 5.488 -3.385 1.356 1.00 0.00 C HETATM 54 O18 UNL 1 5.751 -4.008 0.146 1.00 0.00 O HETATM 55 C37 UNL 1 3.096 -3.775 1.122 1.00 0.00 C HETATM 56 O19 UNL 1 2.783 -3.701 -0.261 1.00 0.00 O HETATM 57 C38 UNL 1 1.817 -3.674 1.862 1.00 0.00 C HETATM 58 O20 UNL 1 1.546 -4.925 2.456 1.00 0.00 O HETATM 59 C39 UNL 1 1.759 -2.646 2.966 1.00 0.00 C HETATM 60 O21 UNL 1 2.325 -3.194 4.126 1.00 0.00 O HETATM 61 H1 UNL 1 4.309 1.631 -0.654 1.00 0.00 H HETATM 62 H2 UNL 1 3.779 -0.068 -1.121 1.00 0.00 H HETATM 63 H3 UNL 1 2.630 1.274 -1.169 1.00 0.00 H HETATM 64 H4 UNL 1 3.589 3.019 0.641 1.00 0.00 H HETATM 65 H5 UNL 1 3.651 5.816 3.235 1.00 0.00 H HETATM 66 H6 UNL 1 3.823 4.737 0.467 1.00 0.00 H HETATM 67 H7 UNL 1 4.773 8.498 2.054 1.00 0.00 H HETATM 68 H8 UNL 1 4.519 8.634 -0.021 1.00 0.00 H HETATM 69 H9 UNL 1 3.883 5.828 -3.236 1.00 0.00 H HETATM 70 H10 UNL 1 2.267 5.812 -0.717 1.00 0.00 H HETATM 71 H11 UNL 1 0.650 4.207 -0.445 1.00 0.00 H HETATM 72 H12 UNL 1 -0.757 2.341 -1.121 1.00 0.00 H HETATM 73 H13 UNL 1 -1.680 0.924 -1.743 1.00 0.00 H HETATM 74 H14 UNL 1 -2.221 -0.439 -0.635 1.00 0.00 H HETATM 75 H15 UNL 1 -1.244 -2.659 -0.769 1.00 0.00 H HETATM 76 H16 UNL 1 -2.515 -3.253 -1.870 1.00 0.00 H HETATM 77 H17 UNL 1 -4.912 -2.937 -0.649 1.00 0.00 H HETATM 78 H18 UNL 1 -5.630 -4.690 2.193 1.00 0.00 H HETATM 79 H19 UNL 1 -5.664 -6.891 1.247 1.00 0.00 H HETATM 80 H20 UNL 1 -7.299 -6.287 1.479 1.00 0.00 H HETATM 81 H21 UNL 1 -7.600 -6.528 -0.673 1.00 0.00 H HETATM 82 H22 UNL 1 -7.757 -3.901 1.351 1.00 0.00 H HETATM 83 H23 UNL 1 -7.538 -4.196 -0.996 1.00 0.00 H HETATM 84 H24 UNL 1 -6.691 -2.239 2.481 1.00 0.00 H HETATM 85 H25 UNL 1 -7.764 -1.219 0.858 1.00 0.00 H HETATM 86 H26 UNL 1 -4.425 -1.372 1.279 1.00 0.00 H HETATM 87 H27 UNL 1 -4.627 -2.420 3.351 1.00 0.00 H HETATM 88 H28 UNL 1 -4.694 -0.784 -0.982 1.00 0.00 H HETATM 89 H29 UNL 1 -5.346 -1.082 -3.164 1.00 0.00 H HETATM 90 H30 UNL 1 -3.664 1.417 -1.420 1.00 0.00 H HETATM 91 H31 UNL 1 -5.517 1.900 -2.336 1.00 0.00 H HETATM 92 H32 UNL 1 -2.905 1.894 -3.809 1.00 0.00 H HETATM 93 H33 UNL 1 -2.572 -0.406 -4.894 1.00 0.00 H HETATM 94 H34 UNL 1 2.171 3.140 -6.554 1.00 0.00 H HETATM 95 H35 UNL 1 2.648 1.444 -6.640 1.00 0.00 H HETATM 96 H36 UNL 1 3.435 2.501 -5.391 1.00 0.00 H HETATM 97 H37 UNL 1 2.879 3.990 -4.033 1.00 0.00 H HETATM 98 H38 UNL 1 3.018 3.897 4.763 1.00 0.00 H HETATM 99 H39 UNL 1 2.594 1.450 5.145 1.00 0.00 H HETATM 100 H40 UNL 1 2.485 -1.271 1.495 1.00 0.00 H HETATM 101 H41 UNL 1 4.169 -1.962 0.559 1.00 0.00 H HETATM 102 H42 UNL 1 6.240 -2.651 1.646 1.00 0.00 H HETATM 103 H43 UNL 1 5.415 -4.179 2.150 1.00 0.00 H HETATM 104 H44 UNL 1 6.336 -4.777 0.282 1.00 0.00 H HETATM 105 H45 UNL 1 3.571 -4.791 1.253 1.00 0.00 H HETATM 106 H46 UNL 1 3.642 -3.736 -0.741 1.00 0.00 H HETATM 107 H47 UNL 1 0.931 -3.510 1.174 1.00 0.00 H HETATM 108 H48 UNL 1 2.227 -5.603 2.182 1.00 0.00 H HETATM 109 H49 UNL 1 0.696 -2.354 3.121 1.00 0.00 H HETATM 110 H50 UNL 1 3.279 -2.990 4.198 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 CONECT 3 4 4 48 CONECT 4 5 64 CONECT 5 6 46 46 CONECT 6 7 7 65 CONECT 7 8 66 CONECT 8 9 10 10 CONECT 9 67 CONECT 10 11 68 CONECT 11 12 12 13 CONECT 13 14 14 69 CONECT 14 15 70 CONECT 15 16 16 45 CONECT 16 17 71 CONECT 17 18 18 72 CONECT 18 19 42 CONECT 19 20 CONECT 20 21 40 73 CONECT 21 22 CONECT 22 23 36 74 CONECT 23 24 75 76 CONECT 24 25 CONECT 25 26 34 77 CONECT 26 27 CONECT 27 28 30 78 CONECT 28 29 79 80 CONECT 29 81 CONECT 30 31 32 82 CONECT 31 83 CONECT 32 33 34 84 CONECT 33 85 CONECT 34 35 86 CONECT 35 87 CONECT 36 37 38 88 CONECT 37 89 CONECT 38 39 40 90 CONECT 39 91 CONECT 40 41 92 CONECT 41 93 CONECT 42 43 45 45 CONECT 43 44 CONECT 44 94 95 96 CONECT 45 97 CONECT 46 47 98 CONECT 47 48 48 99 CONECT 48 49 CONECT 49 50 CONECT 50 51 59 100 CONECT 51 52 CONECT 52 53 55 101 CONECT 53 54 102 103 CONECT 54 104 CONECT 55 56 57 105 CONECT 56 106 CONECT 57 58 59 107 CONECT 58 108 CONECT 59 60 109 CONECT 60 110 END