COMPND HMDB0006285 HETATM 1 C1 UNL 1 -2.541 0.434 2.789 1.00 0.00 C HETATM 2 C2 UNL 1 -3.330 0.587 1.571 1.00 0.00 C HETATM 3 C3 UNL 1 -2.741 0.511 0.325 1.00 0.00 C HETATM 4 C4 UNL 1 -1.333 0.272 0.331 1.00 0.00 C HETATM 5 C5 UNL 1 -0.547 0.149 -0.701 1.00 0.00 C HETATM 6 C6 UNL 1 0.866 -0.091 -0.455 1.00 0.00 C HETATM 7 C7 UNL 1 1.500 -0.092 0.875 1.00 0.00 C HETATM 8 C8 UNL 1 1.615 -0.241 -1.546 1.00 0.00 C HETATM 9 C9 UNL 1 2.949 -0.479 -1.509 1.00 0.00 C HETATM 10 C10 UNL 1 4.166 -0.696 -1.475 1.00 0.00 C HETATM 11 C11 UNL 1 5.236 -0.921 -0.583 1.00 0.00 C HETATM 12 C12 UNL 1 5.112 -1.044 0.887 1.00 0.00 C HETATM 13 C13 UNL 1 6.483 -1.108 -1.052 1.00 0.00 C HETATM 14 C14 UNL 1 7.609 -1.334 -0.213 1.00 0.00 C HETATM 15 O1 UNL 1 7.682 -1.380 1.023 1.00 0.00 O HETATM 16 O2 UNL 1 8.863 -1.542 -0.858 1.00 0.00 O HETATM 17 C15 UNL 1 -3.701 0.726 -0.740 1.00 0.00 C HETATM 18 C16 UNL 1 -3.288 0.550 -2.160 1.00 0.00 C HETATM 19 C17 UNL 1 -4.290 2.126 -0.529 1.00 0.00 C HETATM 20 C18 UNL 1 -4.839 -0.308 -0.535 1.00 0.00 C HETATM 21 C19 UNL 1 -5.668 0.076 0.659 1.00 0.00 C HETATM 22 C20 UNL 1 -4.764 0.798 1.606 1.00 0.00 C HETATM 23 O3 UNL 1 -5.245 1.594 2.444 1.00 0.00 O HETATM 24 H1 UNL 1 -1.743 1.235 2.767 1.00 0.00 H HETATM 25 H2 UNL 1 -2.060 -0.573 2.765 1.00 0.00 H HETATM 26 H3 UNL 1 -3.170 0.524 3.687 1.00 0.00 H HETATM 27 H4 UNL 1 -0.829 0.158 1.313 1.00 0.00 H HETATM 28 H5 UNL 1 -0.938 0.226 -1.686 1.00 0.00 H HETATM 29 H6 UNL 1 0.953 0.600 1.567 1.00 0.00 H HETATM 30 H7 UNL 1 2.551 0.306 0.773 1.00 0.00 H HETATM 31 H8 UNL 1 1.520 -1.094 1.304 1.00 0.00 H HETATM 32 H9 UNL 1 1.039 -0.125 -2.510 1.00 0.00 H HETATM 33 H10 UNL 1 2.910 -1.312 -2.678 1.00 0.00 H HETATM 34 H11 UNL 1 4.511 -0.396 -2.576 1.00 0.00 H HETATM 35 H12 UNL 1 4.029 -1.328 1.057 1.00 0.00 H HETATM 36 H13 UNL 1 5.292 -0.112 1.394 1.00 0.00 H HETATM 37 H14 UNL 1 5.627 -1.944 1.302 1.00 0.00 H HETATM 38 H15 UNL 1 6.603 -1.080 -2.136 1.00 0.00 H HETATM 39 H16 UNL 1 9.385 -0.697 -1.028 1.00 0.00 H HETATM 40 H17 UNL 1 -2.963 -0.489 -2.326 1.00 0.00 H HETATM 41 H18 UNL 1 -2.655 1.331 -2.588 1.00 0.00 H HETATM 42 H19 UNL 1 -4.289 0.604 -2.743 1.00 0.00 H HETATM 43 H20 UNL 1 -3.796 2.618 0.323 1.00 0.00 H HETATM 44 H21 UNL 1 -5.368 2.122 -0.360 1.00 0.00 H HETATM 45 H22 UNL 1 -4.051 2.763 -1.418 1.00 0.00 H HETATM 46 H23 UNL 1 -4.355 -1.279 -0.337 1.00 0.00 H HETATM 47 H24 UNL 1 -5.429 -0.399 -1.469 1.00 0.00 H HETATM 48 H25 UNL 1 -6.006 -0.889 1.144 1.00 0.00 H HETATM 49 H26 UNL 1 -6.563 0.645 0.398 1.00 0.00 H CONECT 1 2 24 25 26 CONECT 2 3 3 22 CONECT 3 4 17 CONECT 4 5 5 27 CONECT 5 6 28 CONECT 6 7 8 8 CONECT 7 29 30 31 CONECT 8 9 32 CONECT 9 10 10 33 CONECT 10 11 34 CONECT 11 12 13 13 CONECT 12 35 36 37 CONECT 13 14 38 CONECT 14 15 15 16 CONECT 16 39 CONECT 17 18 19 20 CONECT 18 40 41 42 CONECT 19 43 44 45 CONECT 20 21 46 47 CONECT 21 22 48 49 CONECT 22 23 23 END