COMPND HMDB0040773 HETATM 1 C1 UNL 1 -10.558 -2.371 0.580 1.00 0.00 C HETATM 2 C2 UNL 1 -10.492 -0.904 0.609 1.00 0.00 C HETATM 3 C3 UNL 1 -11.732 -0.091 0.592 1.00 0.00 C HETATM 4 C4 UNL 1 -9.301 -0.288 0.653 1.00 0.00 C HETATM 5 C5 UNL 1 -9.234 1.193 0.683 1.00 0.00 C HETATM 6 C6 UNL 1 -8.606 1.718 1.909 1.00 0.00 C HETATM 7 C7 UNL 1 -7.185 1.358 2.171 1.00 0.00 C HETATM 8 C8 UNL 1 -6.772 2.048 3.524 1.00 0.00 C HETATM 9 C9 UNL 1 -6.887 -0.066 2.356 1.00 0.00 C HETATM 10 C10 UNL 1 -5.891 -0.712 1.720 1.00 0.00 C HETATM 11 C11 UNL 1 -5.065 0.024 0.795 1.00 0.00 C HETATM 12 C12 UNL 1 -5.329 1.355 0.590 1.00 0.00 C HETATM 13 C13 UNL 1 -4.555 2.101 -0.292 1.00 0.00 C HETATM 14 C14 UNL 1 -4.822 3.549 -0.530 1.00 0.00 C HETATM 15 C15 UNL 1 -3.526 1.432 -0.934 1.00 0.00 C HETATM 16 C16 UNL 1 -3.264 0.095 -0.726 1.00 0.00 C HETATM 17 C17 UNL 1 -4.028 -0.635 0.142 1.00 0.00 C HETATM 18 N1 UNL 1 -3.569 -1.912 0.167 1.00 0.00 N HETATM 19 C18 UNL 1 -2.525 -2.041 -0.659 1.00 0.00 C HETATM 20 C19 UNL 1 -1.680 -3.062 -1.037 1.00 0.00 C HETATM 21 C20 UNL 1 -0.661 -2.858 -1.950 1.00 0.00 C HETATM 22 O1 UNL 1 0.206 -3.893 -2.341 1.00 0.00 O HETATM 23 C21 UNL 1 -0.463 -1.614 -2.511 1.00 0.00 C HETATM 24 C22 UNL 1 0.582 -1.330 -3.472 1.00 0.00 C HETATM 25 C23 UNL 1 0.387 -1.462 -4.823 1.00 0.00 C HETATM 26 O2 UNL 1 -0.886 -1.888 -5.242 1.00 0.00 O HETATM 27 C24 UNL 1 1.395 -1.188 -5.722 1.00 0.00 C HETATM 28 C25 UNL 1 2.645 -0.768 -5.283 1.00 0.00 C HETATM 29 C26 UNL 1 2.845 -0.635 -3.946 1.00 0.00 C HETATM 30 C27 UNL 1 1.818 -0.915 -3.035 1.00 0.00 C HETATM 31 N2 UNL 1 2.281 -0.704 -1.789 1.00 0.00 N HETATM 32 C28 UNL 1 3.571 -0.297 -1.839 1.00 0.00 C HETATM 33 C29 UNL 1 4.457 0.036 -0.836 1.00 0.00 C HETATM 34 C30 UNL 1 5.737 0.426 -1.154 1.00 0.00 C HETATM 35 C31 UNL 1 6.076 0.465 -2.499 1.00 0.00 C HETATM 36 C32 UNL 1 7.457 0.886 -2.831 1.00 0.00 C HETATM 37 C33 UNL 1 5.210 0.137 -3.518 1.00 0.00 C HETATM 38 C34 UNL 1 3.933 -0.250 -3.167 1.00 0.00 C HETATM 39 O3 UNL 1 6.622 0.759 -0.155 1.00 0.00 O HETATM 40 C35 UNL 1 6.349 0.738 1.216 1.00 0.00 C HETATM 41 C36 UNL 1 6.639 2.101 1.821 1.00 0.00 C HETATM 42 C37 UNL 1 7.334 -0.282 1.816 1.00 0.00 C HETATM 43 C38 UNL 1 8.738 0.220 1.507 1.00 0.00 C HETATM 44 C39 UNL 1 9.776 -0.685 2.036 1.00 0.00 C HETATM 45 C40 UNL 1 10.662 -0.241 2.912 1.00 0.00 C HETATM 46 C41 UNL 1 10.601 1.179 3.359 1.00 0.00 C HETATM 47 C42 UNL 1 11.716 -1.176 3.443 1.00 0.00 C HETATM 48 C43 UNL 1 4.962 0.314 1.519 1.00 0.00 C HETATM 49 C44 UNL 1 4.093 -0.008 0.578 1.00 0.00 C HETATM 50 C45 UNL 1 -1.310 -0.594 -2.131 1.00 0.00 C HETATM 51 C46 UNL 1 -2.325 -0.791 -1.225 1.00 0.00 C HETATM 52 O4 UNL 1 -6.355 2.009 1.235 1.00 0.00 O HETATM 53 H1 UNL 1 -11.041 -2.685 -0.373 1.00 0.00 H HETATM 54 H2 UNL 1 -11.193 -2.759 1.422 1.00 0.00 H HETATM 55 H3 UNL 1 -9.554 -2.831 0.596 1.00 0.00 H HETATM 56 H4 UNL 1 -11.732 0.487 -0.360 1.00 0.00 H HETATM 57 H5 UNL 1 -11.799 0.604 1.455 1.00 0.00 H HETATM 58 H6 UNL 1 -12.618 -0.768 0.585 1.00 0.00 H HETATM 59 H7 UNL 1 -8.443 -0.934 0.656 1.00 0.00 H HETATM 60 H8 UNL 1 -10.271 1.589 0.539 1.00 0.00 H HETATM 61 H9 UNL 1 -8.637 1.564 -0.191 1.00 0.00 H HETATM 62 H10 UNL 1 -8.742 2.849 1.886 1.00 0.00 H HETATM 63 H11 UNL 1 -9.197 1.446 2.846 1.00 0.00 H HETATM 64 H12 UNL 1 -7.553 1.790 4.243 1.00 0.00 H HETATM 65 H13 UNL 1 -5.807 1.573 3.776 1.00 0.00 H HETATM 66 H14 UNL 1 -6.644 3.114 3.320 1.00 0.00 H HETATM 67 H15 UNL 1 -7.484 -0.653 3.035 1.00 0.00 H HETATM 68 H16 UNL 1 -5.687 -1.753 1.875 1.00 0.00 H HETATM 69 H17 UNL 1 -3.853 4.048 -0.735 1.00 0.00 H HETATM 70 H18 UNL 1 -5.479 3.649 -1.404 1.00 0.00 H HETATM 71 H19 UNL 1 -5.237 4.042 0.378 1.00 0.00 H HETATM 72 H20 UNL 1 -2.910 1.999 -1.628 1.00 0.00 H HETATM 73 H21 UNL 1 -3.977 -2.667 0.746 1.00 0.00 H HETATM 74 H22 UNL 1 -1.822 -4.056 -0.602 1.00 0.00 H HETATM 75 H23 UNL 1 0.124 -4.827 -1.974 1.00 0.00 H HETATM 76 H24 UNL 1 -1.039 -1.987 -6.239 1.00 0.00 H HETATM 77 H25 UNL 1 1.214 -1.300 -6.789 1.00 0.00 H HETATM 78 H26 UNL 1 3.455 -0.545 -5.958 1.00 0.00 H HETATM 79 H27 UNL 1 1.713 -0.838 -0.901 1.00 0.00 H HETATM 80 H28 UNL 1 7.697 1.806 -2.254 1.00 0.00 H HETATM 81 H29 UNL 1 8.169 0.056 -2.573 1.00 0.00 H HETATM 82 H30 UNL 1 7.580 1.126 -3.907 1.00 0.00 H HETATM 83 H31 UNL 1 5.462 0.164 -4.560 1.00 0.00 H HETATM 84 H32 UNL 1 5.754 2.753 1.835 1.00 0.00 H HETATM 85 H33 UNL 1 6.996 1.936 2.870 1.00 0.00 H HETATM 86 H34 UNL 1 7.494 2.579 1.284 1.00 0.00 H HETATM 87 H35 UNL 1 7.175 -0.432 2.885 1.00 0.00 H HETATM 88 H36 UNL 1 7.179 -1.216 1.257 1.00 0.00 H HETATM 89 H37 UNL 1 8.838 0.339 0.412 1.00 0.00 H HETATM 90 H38 UNL 1 8.864 1.218 1.953 1.00 0.00 H HETATM 91 H39 UNL 1 9.829 -1.737 1.713 1.00 0.00 H HETATM 92 H40 UNL 1 11.437 1.347 4.100 1.00 0.00 H HETATM 93 H41 UNL 1 9.627 1.394 3.842 1.00 0.00 H HETATM 94 H42 UNL 1 10.712 1.882 2.502 1.00 0.00 H HETATM 95 H43 UNL 1 12.595 -0.570 3.720 1.00 0.00 H HETATM 96 H44 UNL 1 11.283 -1.683 4.313 1.00 0.00 H HETATM 97 H45 UNL 1 11.933 -1.938 2.663 1.00 0.00 H HETATM 98 H46 UNL 1 4.630 0.261 2.573 1.00 0.00 H HETATM 99 H47 UNL 1 3.076 -0.317 0.841 1.00 0.00 H HETATM 100 H48 UNL 1 -1.183 0.401 -2.554 1.00 0.00 H CONECT 1 2 53 54 55 CONECT 2 3 4 4 CONECT 3 56 57 58 CONECT 4 5 59 CONECT 5 6 60 61 CONECT 6 7 62 63 CONECT 7 8 9 52 CONECT 8 64 65 66 CONECT 9 10 10 67 CONECT 10 11 68 CONECT 11 12 12 17 CONECT 12 13 52 CONECT 13 14 15 15 CONECT 14 69 70 71 CONECT 15 16 72 CONECT 16 17 17 51 CONECT 17 18 CONECT 18 19 73 CONECT 19 20 20 51 CONECT 20 21 74 CONECT 21 22 23 23 CONECT 22 75 CONECT 23 24 50 CONECT 24 25 25 30 CONECT 25 26 27 CONECT 26 76 CONECT 27 28 28 77 CONECT 28 29 78 CONECT 29 30 30 38 CONECT 30 31 CONECT 31 32 79 CONECT 32 33 33 38 CONECT 33 34 49 CONECT 34 35 35 39 CONECT 35 36 37 CONECT 36 80 81 82 CONECT 37 38 38 83 CONECT 39 40 CONECT 40 41 42 48 CONECT 41 84 85 86 CONECT 42 43 87 88 CONECT 43 44 89 90 CONECT 44 45 45 91 CONECT 45 46 47 CONECT 46 92 93 94 CONECT 47 95 96 97 CONECT 48 49 49 98 CONECT 49 99 CONECT 50 51 51 100 END