COMPND HMDB0015702 HETATM 1 C1 UNL 1 -2.944 5.159 -0.010 1.00 0.00 C HETATM 2 C2 UNL 1 -2.526 3.912 -0.759 1.00 0.00 C HETATM 3 C3 UNL 1 -1.165 4.169 -1.372 1.00 0.00 C HETATM 4 S1 UNL 1 -0.594 2.707 -2.291 1.00 0.00 S HETATM 5 C4 UNL 1 -0.324 1.403 -1.086 1.00 0.00 C HETATM 6 N1 UNL 1 -1.384 0.592 -0.800 1.00 0.00 N HETATM 7 C5 UNL 1 -1.261 -0.405 0.090 1.00 0.00 C HETATM 8 N2 UNL 1 -2.393 -1.217 0.348 1.00 0.00 N HETATM 9 C6 UNL 1 -3.668 -1.024 -0.295 1.00 0.00 C HETATM 10 C7 UNL 1 -4.401 0.292 -0.126 1.00 0.00 C HETATM 11 C8 UNL 1 -4.846 -0.896 0.643 1.00 0.00 C HETATM 12 C9 UNL 1 -6.070 -1.629 0.244 1.00 0.00 C HETATM 13 C10 UNL 1 -6.470 -1.775 -1.058 1.00 0.00 C HETATM 14 C11 UNL 1 -7.618 -2.468 -1.378 1.00 0.00 C HETATM 15 C12 UNL 1 -8.409 -3.041 -0.395 1.00 0.00 C HETATM 16 F1 UNL 1 -9.540 -3.726 -0.683 1.00 0.00 F HETATM 17 C13 UNL 1 -8.028 -2.907 0.912 1.00 0.00 C HETATM 18 F2 UNL 1 -8.788 -3.462 1.903 1.00 0.00 F HETATM 19 C14 UNL 1 -6.862 -2.202 1.215 1.00 0.00 C HETATM 20 C15 UNL 1 -0.037 -0.572 0.693 1.00 0.00 C HETATM 21 N3 UNL 1 0.405 -1.436 1.590 1.00 0.00 N HETATM 22 N4 UNL 1 1.654 -1.172 1.837 1.00 0.00 N HETATM 23 N5 UNL 1 2.088 -0.143 1.131 1.00 0.00 N HETATM 24 C16 UNL 1 3.416 0.462 1.118 1.00 0.00 C HETATM 25 C17 UNL 1 3.985 0.403 -0.275 1.00 0.00 C HETATM 26 C18 UNL 1 5.270 -0.427 -0.146 1.00 0.00 C HETATM 27 O1 UNL 1 5.594 -1.061 -1.308 1.00 0.00 O HETATM 28 C19 UNL 1 6.891 -0.757 -1.687 1.00 0.00 C HETATM 29 C20 UNL 1 7.931 -1.184 -0.669 1.00 0.00 C HETATM 30 O2 UNL 1 9.219 -0.836 -1.140 1.00 0.00 O HETATM 31 C21 UNL 1 4.810 -1.410 0.941 1.00 0.00 C HETATM 32 O3 UNL 1 5.831 -2.196 1.401 1.00 0.00 O HETATM 33 C22 UNL 1 4.301 -0.418 1.979 1.00 0.00 C HETATM 34 O4 UNL 1 5.385 0.278 2.467 1.00 0.00 O HETATM 35 C23 UNL 1 1.042 0.266 0.390 1.00 0.00 C HETATM 36 N6 UNL 1 0.873 1.241 -0.498 1.00 0.00 N HETATM 37 H1 UNL 1 -3.719 4.872 0.759 1.00 0.00 H HETATM 38 H2 UNL 1 -2.114 5.608 0.561 1.00 0.00 H HETATM 39 H3 UNL 1 -3.385 5.918 -0.677 1.00 0.00 H HETATM 40 H4 UNL 1 -3.241 3.761 -1.595 1.00 0.00 H HETATM 41 H5 UNL 1 -2.469 3.039 -0.085 1.00 0.00 H HETATM 42 H6 UNL 1 -1.249 5.021 -2.086 1.00 0.00 H HETATM 43 H7 UNL 1 -0.460 4.455 -0.578 1.00 0.00 H HETATM 44 H8 UNL 1 -2.316 -1.998 1.038 1.00 0.00 H HETATM 45 H9 UNL 1 -3.850 -1.515 -1.275 1.00 0.00 H HETATM 46 H10 UNL 1 -5.034 0.669 -0.936 1.00 0.00 H HETATM 47 H11 UNL 1 -3.869 1.119 0.418 1.00 0.00 H HETATM 48 H12 UNL 1 -4.645 -0.847 1.732 1.00 0.00 H HETATM 49 H13 UNL 1 -5.865 -1.335 -1.837 1.00 0.00 H HETATM 50 H14 UNL 1 -7.956 -2.598 -2.405 1.00 0.00 H HETATM 51 H15 UNL 1 -6.613 -2.130 2.282 1.00 0.00 H HETATM 52 H16 UNL 1 3.404 1.509 1.451 1.00 0.00 H HETATM 53 H17 UNL 1 4.186 1.397 -0.712 1.00 0.00 H HETATM 54 H18 UNL 1 3.315 -0.121 -0.990 1.00 0.00 H HETATM 55 H19 UNL 1 6.023 0.210 0.312 1.00 0.00 H HETATM 56 H20 UNL 1 6.956 0.369 -1.726 1.00 0.00 H HETATM 57 H21 UNL 1 7.150 -1.148 -2.684 1.00 0.00 H HETATM 58 H22 UNL 1 7.944 -2.293 -0.548 1.00 0.00 H HETATM 59 H23 UNL 1 7.842 -0.657 0.298 1.00 0.00 H HETATM 60 H24 UNL 1 9.664 -1.633 -1.561 1.00 0.00 H HETATM 61 H25 UNL 1 3.934 -1.991 0.549 1.00 0.00 H HETATM 62 H26 UNL 1 5.522 -3.154 1.340 1.00 0.00 H HETATM 63 H27 UNL 1 3.699 -0.924 2.761 1.00 0.00 H HETATM 64 H28 UNL 1 5.779 -0.124 3.265 1.00 0.00 H CONECT 1 2 37 38 39 CONECT 2 3 40 41 CONECT 3 4 42 43 CONECT 4 5 CONECT 5 6 6 36 CONECT 6 7 CONECT 7 8 20 20 CONECT 8 9 44 CONECT 9 10 11 45 CONECT 10 11 46 47 CONECT 11 12 48 CONECT 12 13 13 19 CONECT 13 14 49 CONECT 14 15 15 50 CONECT 15 16 17 CONECT 17 18 19 19 CONECT 19 51 CONECT 20 21 35 CONECT 21 22 22 CONECT 22 23 CONECT 23 24 35 CONECT 24 25 33 52 CONECT 25 26 53 54 CONECT 26 27 31 55 CONECT 27 28 CONECT 28 29 56 57 CONECT 29 30 58 59 CONECT 30 60 CONECT 31 32 33 61 CONECT 32 62 CONECT 33 34 63 CONECT 34 64 CONECT 35 36 36 END