COMPND HMDB0015429 HETATM 1 C1 UNL 1 1.176 5.982 -2.896 1.00 0.00 C HETATM 2 O1 UNL 1 1.485 4.792 -2.217 1.00 0.00 O HETATM 3 C2 UNL 1 0.477 3.853 -1.936 1.00 0.00 C HETATM 4 C3 UNL 1 -0.766 4.173 -2.322 1.00 0.00 C HETATM 5 C4 UNL 1 -1.749 3.264 -2.050 1.00 0.00 C HETATM 6 C5 UNL 1 -1.509 2.027 -1.392 1.00 0.00 C HETATM 7 C6 UNL 1 -0.221 1.729 -1.009 1.00 0.00 C HETATM 8 C7 UNL 1 0.805 2.636 -1.273 1.00 0.00 C HETATM 9 O2 UNL 1 2.155 2.531 -0.978 1.00 0.00 O HETATM 10 C8 UNL 1 3.113 1.648 -0.511 1.00 0.00 C HETATM 11 C9 UNL 1 3.078 0.262 -0.449 1.00 0.00 C HETATM 12 C10 UNL 1 4.181 -0.418 0.078 1.00 0.00 C HETATM 13 C11 UNL 1 5.294 0.304 0.531 1.00 0.00 C HETATM 14 C12 UNL 1 5.329 1.717 0.467 1.00 0.00 C HETATM 15 C13 UNL 1 4.260 2.336 -0.042 1.00 0.00 C HETATM 16 O3 UNL 1 4.330 3.747 -0.091 1.00 0.00 O HETATM 17 C14 UNL 1 5.483 4.383 0.384 1.00 0.00 C HETATM 18 C15 UNL 1 6.544 -0.266 1.119 1.00 0.00 C HETATM 19 C16 UNL 1 6.331 -1.672 1.510 1.00 0.00 C HETATM 20 N1 UNL 1 5.666 -2.340 0.418 1.00 0.00 N1+ HETATM 21 C17 UNL 1 6.391 -2.096 -0.836 1.00 0.00 C HETATM 22 C18 UNL 1 5.747 -3.751 0.658 1.00 0.00 C HETATM 23 C19 UNL 1 4.299 -1.890 0.250 1.00 0.00 C HETATM 24 C20 UNL 1 3.422 -2.455 1.360 1.00 0.00 C HETATM 25 C21 UNL 1 1.926 -2.337 1.085 1.00 0.00 C HETATM 26 C22 UNL 1 1.311 -3.145 0.153 1.00 0.00 C HETATM 27 C23 UNL 1 -0.076 -3.048 -0.079 1.00 0.00 C HETATM 28 C24 UNL 1 -0.893 -2.165 0.588 1.00 0.00 C HETATM 29 C25 UNL 1 -0.266 -1.375 1.501 1.00 0.00 C HETATM 30 C26 UNL 1 1.131 -1.445 1.762 1.00 0.00 C HETATM 31 O4 UNL 1 -2.211 -2.114 0.338 1.00 0.00 O HETATM 32 C27 UNL 1 -3.421 -1.809 0.034 1.00 0.00 C HETATM 33 C28 UNL 1 -4.350 -2.849 -0.192 1.00 0.00 C HETATM 34 O5 UNL 1 -4.002 -4.208 -0.101 1.00 0.00 O HETATM 35 C29 UNL 1 -4.157 -4.810 1.170 1.00 0.00 C HETATM 36 C30 UNL 1 -5.670 -2.648 -0.520 1.00 0.00 C HETATM 37 O6 UNL 1 -6.526 -3.750 -0.727 1.00 0.00 O HETATM 38 C31 UNL 1 -7.866 -3.457 -1.060 1.00 0.00 C HETATM 39 C32 UNL 1 -6.139 -1.380 -0.641 1.00 0.00 C HETATM 40 C33 UNL 1 -5.263 -0.327 -0.428 1.00 0.00 C HETATM 41 C34 UNL 1 -3.949 -0.511 -0.103 1.00 0.00 C HETATM 42 C35 UNL 1 -3.146 0.726 0.080 1.00 0.00 C HETATM 43 C36 UNL 1 -2.775 1.259 -1.252 1.00 0.00 C HETATM 44 N2 UNL 1 -3.979 1.604 0.871 1.00 0.00 N1+ HETATM 45 C37 UNL 1 -4.381 0.839 2.043 1.00 0.00 C HETATM 46 C38 UNL 1 -3.253 2.758 1.364 1.00 0.00 C HETATM 47 C39 UNL 1 -5.157 2.050 0.214 1.00 0.00 C HETATM 48 C40 UNL 1 -5.883 1.029 -0.580 1.00 0.00 C HETATM 49 H1 UNL 1 2.074 6.579 -3.140 1.00 0.00 H HETATM 50 H2 UNL 1 0.709 5.754 -3.887 1.00 0.00 H HETATM 51 H3 UNL 1 0.493 6.644 -2.346 1.00 0.00 H HETATM 52 H4 UNL 1 -0.985 5.122 -2.834 1.00 0.00 H HETATM 53 H5 UNL 1 -2.754 3.554 -2.379 1.00 0.00 H HETATM 54 H6 UNL 1 0.032 0.746 -0.486 1.00 0.00 H HETATM 55 H7 UNL 1 2.148 -0.270 -0.836 1.00 0.00 H HETATM 56 H8 UNL 1 6.228 2.240 0.833 1.00 0.00 H HETATM 57 H9 UNL 1 5.610 4.106 1.465 1.00 0.00 H HETATM 58 H10 UNL 1 5.451 5.477 0.275 1.00 0.00 H HETATM 59 H11 UNL 1 6.422 4.047 -0.100 1.00 0.00 H HETATM 60 H12 UNL 1 6.790 0.382 2.015 1.00 0.00 H HETATM 61 H13 UNL 1 7.373 -0.113 0.391 1.00 0.00 H HETATM 62 H14 UNL 1 7.338 -2.157 1.603 1.00 0.00 H HETATM 63 H15 UNL 1 5.771 -1.717 2.441 1.00 0.00 H HETATM 64 H16 UNL 1 6.099 -1.130 -1.294 1.00 0.00 H HETATM 65 H17 UNL 1 7.490 -2.187 -0.672 1.00 0.00 H HETATM 66 H18 UNL 1 6.148 -2.879 -1.596 1.00 0.00 H HETATM 67 H19 UNL 1 5.008 -4.319 0.052 1.00 0.00 H HETATM 68 H20 UNL 1 5.714 -4.026 1.727 1.00 0.00 H HETATM 69 H21 UNL 1 6.752 -4.090 0.290 1.00 0.00 H HETATM 70 H22 UNL 1 4.052 -2.404 -0.729 1.00 0.00 H HETATM 71 H23 UNL 1 3.722 -3.502 1.657 1.00 0.00 H HETATM 72 H24 UNL 1 3.821 -1.899 2.224 1.00 0.00 H HETATM 73 H25 UNL 1 1.738 -3.945 -0.542 1.00 0.00 H HETATM 74 H26 UNL 1 -0.409 -3.788 -0.877 1.00 0.00 H HETATM 75 H27 UNL 1 -0.750 -0.581 2.161 1.00 0.00 H HETATM 76 H28 UNL 1 1.376 -0.665 2.555 1.00 0.00 H HETATM 77 H29 UNL 1 -3.966 -5.900 1.140 1.00 0.00 H HETATM 78 H30 UNL 1 -5.232 -4.679 1.487 1.00 0.00 H HETATM 79 H31 UNL 1 -3.547 -4.272 1.894 1.00 0.00 H HETATM 80 H32 UNL 1 -8.471 -4.344 -1.240 1.00 0.00 H HETATM 81 H33 UNL 1 -7.857 -2.809 -1.985 1.00 0.00 H HETATM 82 H34 UNL 1 -8.266 -2.814 -0.239 1.00 0.00 H HETATM 83 H35 UNL 1 -7.188 -1.220 -0.901 1.00 0.00 H HETATM 84 H36 UNL 1 -2.228 0.580 0.681 1.00 0.00 H HETATM 85 H37 UNL 1 -3.674 1.881 -1.543 1.00 0.00 H HETATM 86 H38 UNL 1 -2.882 0.424 -2.012 1.00 0.00 H HETATM 87 H39 UNL 1 -4.282 1.432 2.977 1.00 0.00 H HETATM 88 H40 UNL 1 -3.736 -0.056 2.192 1.00 0.00 H HETATM 89 H41 UNL 1 -5.417 0.492 1.988 1.00 0.00 H HETATM 90 H42 UNL 1 -2.197 2.545 1.589 1.00 0.00 H HETATM 91 H43 UNL 1 -3.369 3.634 0.671 1.00 0.00 H HETATM 92 H44 UNL 1 -3.701 3.108 2.334 1.00 0.00 H HETATM 93 H45 UNL 1 -5.015 2.932 -0.441 1.00 0.00 H HETATM 94 H46 UNL 1 -5.827 2.453 1.036 1.00 0.00 H HETATM 95 H47 UNL 1 -5.981 1.267 -1.671 1.00 0.00 H HETATM 96 H48 UNL 1 -6.954 0.986 -0.229 1.00 0.00 H CONECT 1 2 49 50 51 CONECT 2 3 CONECT 3 4 4 8 CONECT 4 5 52 CONECT 5 6 6 53 CONECT 6 7 43 CONECT 7 8 8 54 CONECT 8 9 CONECT 9 10 CONECT 10 11 11 15 CONECT 11 12 55 CONECT 12 13 13 23 CONECT 13 14 18 CONECT 14 15 15 56 CONECT 15 16 CONECT 16 17 CONECT 17 57 58 59 CONECT 18 19 60 61 CONECT 19 20 62 63 CONECT 20 21 22 23 CONECT 21 64 65 66 CONECT 22 67 68 69 CONECT 23 24 70 CONECT 24 25 71 72 CONECT 25 26 26 30 CONECT 26 27 73 CONECT 27 28 28 74 CONECT 28 29 31 CONECT 29 30 30 75 CONECT 30 76 CONECT 31 32 CONECT 32 33 33 41 CONECT 33 34 36 CONECT 34 35 CONECT 35 77 78 79 CONECT 36 37 39 39 CONECT 37 38 CONECT 38 80 81 82 CONECT 39 40 83 CONECT 40 41 41 48 CONECT 41 42 CONECT 42 43 44 84 CONECT 43 85 86 CONECT 44 45 46 47 CONECT 45 87 88 89 CONECT 46 90 91 92 CONECT 47 48 93 94 CONECT 48 95 96 END