COMPND HMDB0241570 HETATM 1 C1 UNL 1 10.791 0.518 -2.562 1.00 0.00 C HETATM 2 C2 UNL 1 9.695 1.503 -2.172 1.00 0.00 C HETATM 3 C3 UNL 1 9.195 1.074 -0.796 1.00 0.00 C HETATM 4 C4 UNL 1 8.117 1.988 -0.328 1.00 0.00 C HETATM 5 C5 UNL 1 7.554 1.701 1.013 1.00 0.00 C HETATM 6 C6 UNL 1 6.910 0.356 1.182 1.00 0.00 C HETATM 7 O1 UNL 1 7.834 -0.656 0.949 1.00 0.00 O HETATM 8 C7 UNL 1 5.743 0.128 0.246 1.00 0.00 C HETATM 9 C8 UNL 1 4.634 1.110 0.414 1.00 0.00 C HETATM 10 C9 UNL 1 4.018 1.167 1.743 1.00 0.00 C HETATM 11 C10 UNL 1 3.429 0.005 2.415 1.00 0.00 C HETATM 12 C11 UNL 1 2.279 -0.752 1.851 1.00 0.00 C HETATM 13 C12 UNL 1 2.559 -1.473 0.620 1.00 0.00 C HETATM 14 C13 UNL 1 1.549 -2.326 -0.022 1.00 0.00 C HETATM 15 C14 UNL 1 0.278 -1.856 -0.543 1.00 0.00 C HETATM 16 C15 UNL 1 -0.725 -1.233 0.374 1.00 0.00 C HETATM 17 C16 UNL 1 -1.977 -0.889 -0.440 1.00 0.00 C HETATM 18 C17 UNL 1 -2.621 -2.089 -1.064 1.00 0.00 C HETATM 19 C18 UNL 1 -3.041 -3.111 -0.021 1.00 0.00 C HETATM 20 C19 UNL 1 -4.009 -2.445 0.940 1.00 0.00 C HETATM 21 C20 UNL 1 -5.227 -1.957 0.234 1.00 0.00 C HETATM 22 O2 UNL 1 -5.935 -2.753 -0.455 1.00 0.00 O HETATM 23 O3 UNL 1 -5.637 -0.642 0.291 1.00 0.00 O HETATM 24 C21 UNL 1 -6.819 -0.173 -0.392 1.00 0.00 C HETATM 25 C22 UNL 1 -6.314 0.734 -1.486 1.00 0.00 C HETATM 26 C23 UNL 1 -5.520 1.881 -1.010 1.00 0.00 C HETATM 27 O4 UNL 1 -5.271 2.014 0.207 1.00 0.00 O HETATM 28 O5 UNL 1 -5.031 2.837 -1.887 1.00 0.00 O1- HETATM 29 C24 UNL 1 -7.716 0.523 0.542 1.00 0.00 C HETATM 30 N1 UNL 1 -8.938 1.060 0.078 1.00 0.00 N1+ HETATM 31 C25 UNL 1 -8.793 2.525 -0.011 1.00 0.00 C HETATM 32 C26 UNL 1 -10.021 0.884 1.059 1.00 0.00 C HETATM 33 C27 UNL 1 -9.451 0.630 -1.170 1.00 0.00 C HETATM 34 H1 UNL 1 11.538 0.422 -1.742 1.00 0.00 H HETATM 35 H2 UNL 1 11.287 0.864 -3.485 1.00 0.00 H HETATM 36 H3 UNL 1 10.327 -0.473 -2.755 1.00 0.00 H HETATM 37 H4 UNL 1 10.167 2.499 -2.159 1.00 0.00 H HETATM 38 H5 UNL 1 8.906 1.479 -2.936 1.00 0.00 H HETATM 39 H6 UNL 1 10.065 1.120 -0.114 1.00 0.00 H HETATM 40 H7 UNL 1 8.849 0.016 -0.959 1.00 0.00 H HETATM 41 H8 UNL 1 8.537 3.032 -0.291 1.00 0.00 H HETATM 42 H9 UNL 1 7.253 2.015 -1.044 1.00 0.00 H HETATM 43 H10 UNL 1 8.343 1.771 1.830 1.00 0.00 H HETATM 44 H11 UNL 1 6.793 2.493 1.246 1.00 0.00 H HETATM 45 H12 UNL 1 6.585 0.307 2.251 1.00 0.00 H HETATM 46 H13 UNL 1 7.510 -1.485 1.411 1.00 0.00 H HETATM 47 H14 UNL 1 5.384 -0.904 0.260 1.00 0.00 H HETATM 48 H15 UNL 1 6.161 0.292 -0.791 1.00 0.00 H HETATM 49 H16 UNL 1 5.073 2.179 0.251 1.00 0.00 H HETATM 50 H17 UNL 1 3.920 1.058 -0.402 1.00 0.00 H HETATM 51 H18 UNL 1 4.652 1.783 2.473 1.00 0.00 H HETATM 52 H19 UNL 1 3.131 1.911 1.619 1.00 0.00 H HETATM 53 H20 UNL 1 4.270 -0.736 2.709 1.00 0.00 H HETATM 54 H21 UNL 1 3.092 0.349 3.451 1.00 0.00 H HETATM 55 H22 UNL 1 1.458 0.017 1.771 1.00 0.00 H HETATM 56 H23 UNL 1 1.851 -1.466 2.627 1.00 0.00 H HETATM 57 H24 UNL 1 3.440 -2.180 0.860 1.00 0.00 H HETATM 58 H25 UNL 1 3.041 -0.804 -0.150 1.00 0.00 H HETATM 59 H26 UNL 1 1.322 -3.249 0.623 1.00 0.00 H HETATM 60 H27 UNL 1 2.093 -2.830 -0.903 1.00 0.00 H HETATM 61 H28 UNL 1 -0.264 -2.784 -0.951 1.00 0.00 H HETATM 62 H29 UNL 1 0.375 -1.251 -1.501 1.00 0.00 H HETATM 63 H30 UNL 1 -0.454 -0.301 0.854 1.00 0.00 H HETATM 64 H31 UNL 1 -0.969 -1.969 1.173 1.00 0.00 H HETATM 65 H32 UNL 1 -1.659 -0.222 -1.267 1.00 0.00 H HETATM 66 H33 UNL 1 -2.696 -0.311 0.175 1.00 0.00 H HETATM 67 H34 UNL 1 -3.579 -1.726 -1.519 1.00 0.00 H HETATM 68 H35 UNL 1 -2.055 -2.552 -1.864 1.00 0.00 H HETATM 69 H36 UNL 1 -2.212 -3.601 0.489 1.00 0.00 H HETATM 70 H37 UNL 1 -3.619 -3.894 -0.564 1.00 0.00 H HETATM 71 H38 UNL 1 -4.370 -3.215 1.674 1.00 0.00 H HETATM 72 H39 UNL 1 -3.558 -1.645 1.532 1.00 0.00 H HETATM 73 H40 UNL 1 -7.298 -1.055 -0.895 1.00 0.00 H HETATM 74 H41 UNL 1 -5.608 0.140 -2.156 1.00 0.00 H HETATM 75 H42 UNL 1 -7.121 1.161 -2.125 1.00 0.00 H HETATM 76 H43 UNL 1 -8.011 -0.254 1.333 1.00 0.00 H HETATM 77 H44 UNL 1 -7.210 1.298 1.168 1.00 0.00 H HETATM 78 H45 UNL 1 -9.810 2.992 -0.128 1.00 0.00 H HETATM 79 H46 UNL 1 -8.350 2.957 0.890 1.00 0.00 H HETATM 80 H47 UNL 1 -8.229 2.849 -0.888 1.00 0.00 H HETATM 81 H48 UNL 1 -10.850 1.528 0.698 1.00 0.00 H HETATM 82 H49 UNL 1 -10.380 -0.154 1.048 1.00 0.00 H HETATM 83 H50 UNL 1 -9.686 1.247 2.041 1.00 0.00 H HETATM 84 H51 UNL 1 -9.478 1.424 -1.948 1.00 0.00 H HETATM 85 H52 UNL 1 -8.956 -0.250 -1.616 1.00 0.00 H HETATM 86 H53 UNL 1 -10.541 0.308 -1.102 1.00 0.00 H CONECT 1 2 34 35 36 CONECT 2 3 37 38 CONECT 3 4 39 40 CONECT 4 5 41 42 CONECT 5 6 43 44 CONECT 6 7 8 45 CONECT 7 46 CONECT 8 9 47 48 CONECT 9 10 49 50 CONECT 10 11 51 52 CONECT 11 12 53 54 CONECT 12 13 55 56 CONECT 13 14 57 58 CONECT 14 15 59 60 CONECT 15 16 61 62 CONECT 16 17 63 64 CONECT 17 18 65 66 CONECT 18 19 67 68 CONECT 19 20 69 70 CONECT 20 21 71 72 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 29 73 CONECT 25 26 74 75 CONECT 26 27 27 28 CONECT 29 30 76 77 CONECT 30 31 32 33 CONECT 31 78 79 80 CONECT 32 81 82 83 CONECT 33 84 85 86 END