COMPND HMDB0304307 HETATM 1 O1 UNL 1 0.100 3.996 2.197 1.00 0.00 O1- HETATM 2 C1 UNL 1 -1.028 3.837 1.412 1.00 0.00 C HETATM 3 C2 UNL 1 -1.994 4.818 1.397 1.00 0.00 C HETATM 4 C3 UNL 1 -3.132 4.688 0.622 1.00 0.00 C HETATM 5 O2 UNL 1 -4.106 5.664 0.599 1.00 0.00 O HETATM 6 C4 UNL 1 -3.255 3.541 -0.128 1.00 0.00 C HETATM 7 C5 UNL 1 -2.277 2.548 -0.112 1.00 0.00 C HETATM 8 O3 UNL 1 -2.397 1.484 -0.811 1.00 0.00 O1+ HETATM 9 C6 UNL 1 -1.510 0.465 -0.869 1.00 0.00 C HETATM 10 C7 UNL 1 -1.862 -0.630 -1.730 1.00 0.00 C HETATM 11 C8 UNL 1 -2.720 -0.388 -2.801 1.00 0.00 C HETATM 12 C9 UNL 1 -3.168 -1.393 -3.622 1.00 0.00 C HETATM 13 C10 UNL 1 -2.770 -2.706 -3.404 1.00 0.00 C HETATM 14 O4 UNL 1 -3.259 -3.696 -4.278 1.00 0.00 O HETATM 15 C11 UNL 1 -1.936 -2.963 -2.365 1.00 0.00 C HETATM 16 O5 UNL 1 -1.516 -4.247 -2.111 1.00 0.00 O HETATM 17 C12 UNL 1 -1.494 -1.914 -1.539 1.00 0.00 C HETATM 18 C13 UNL 1 -0.351 0.510 -0.140 1.00 0.00 C HETATM 19 O6 UNL 1 0.589 -0.366 -0.103 1.00 0.00 O HETATM 20 C14 UNL 1 1.538 -1.249 -0.066 1.00 0.00 C HETATM 21 O7 UNL 1 1.673 -1.935 1.155 1.00 0.00 O HETATM 22 C15 UNL 1 2.134 -1.122 2.163 1.00 0.00 C HETATM 23 C16 UNL 1 2.272 -2.032 3.400 1.00 0.00 C HETATM 24 O8 UNL 1 1.073 -2.609 3.758 1.00 0.00 O HETATM 25 C17 UNL 1 3.491 -0.562 1.927 1.00 0.00 C HETATM 26 O9 UNL 1 4.476 -1.523 2.152 1.00 0.00 O HETATM 27 C18 UNL 1 3.642 0.027 0.551 1.00 0.00 C HETATM 28 O10 UNL 1 3.241 1.355 0.595 1.00 0.00 O HETATM 29 C19 UNL 1 2.949 -0.821 -0.442 1.00 0.00 C HETATM 30 O11 UNL 1 3.002 -0.334 -1.742 1.00 0.00 O HETATM 31 C20 UNL 1 -0.208 1.696 0.650 1.00 0.00 C HETATM 32 C21 UNL 1 -1.143 2.687 0.665 1.00 0.00 C HETATM 33 H1 UNL 1 -1.834 5.680 2.001 1.00 0.00 H HETATM 34 H2 UNL 1 -4.855 5.614 1.258 1.00 0.00 H HETATM 35 H3 UNL 1 -4.143 3.422 -0.742 1.00 0.00 H HETATM 36 H4 UNL 1 -3.063 0.624 -3.016 1.00 0.00 H HETATM 37 H5 UNL 1 -3.833 -1.204 -4.451 1.00 0.00 H HETATM 38 H6 UNL 1 -3.051 -4.658 -4.228 1.00 0.00 H HETATM 39 H7 UNL 1 -1.816 -4.999 -2.683 1.00 0.00 H HETATM 40 H8 UNL 1 -0.878 -2.223 -0.701 1.00 0.00 H HETATM 41 H9 UNL 1 1.351 -2.110 -0.801 1.00 0.00 H HETATM 42 H10 UNL 1 1.389 -0.355 2.439 1.00 0.00 H HETATM 43 H11 UNL 1 2.727 -1.426 4.208 1.00 0.00 H HETATM 44 H12 UNL 1 3.028 -2.829 3.177 1.00 0.00 H HETATM 45 H13 UNL 1 1.027 -3.480 3.249 1.00 0.00 H HETATM 46 H14 UNL 1 3.644 0.248 2.691 1.00 0.00 H HETATM 47 H15 UNL 1 4.912 -1.738 1.289 1.00 0.00 H HETATM 48 H16 UNL 1 4.728 0.068 0.253 1.00 0.00 H HETATM 49 H17 UNL 1 3.797 1.955 0.037 1.00 0.00 H HETATM 50 H18 UNL 1 3.541 -1.786 -0.485 1.00 0.00 H HETATM 51 H19 UNL 1 2.607 0.584 -1.723 1.00 0.00 H HETATM 52 H20 UNL 1 0.667 1.787 1.248 1.00 0.00 H CONECT 1 2 CONECT 2 3 3 32 CONECT 3 4 33 CONECT 4 5 6 6 CONECT 5 34 CONECT 6 7 35 CONECT 7 8 8 32 CONECT 8 9 CONECT 9 10 18 18 CONECT 10 11 11 17 CONECT 11 12 36 CONECT 12 13 13 37 CONECT 13 14 15 CONECT 14 38 CONECT 15 16 17 17 CONECT 16 39 CONECT 17 40 CONECT 18 19 31 CONECT 19 20 CONECT 20 21 29 41 CONECT 21 22 CONECT 22 23 25 42 CONECT 23 24 43 44 CONECT 24 45 CONECT 25 26 27 46 CONECT 26 47 CONECT 27 28 29 48 CONECT 28 49 CONECT 29 30 50 CONECT 30 51 CONECT 31 32 32 52 END