COMPND HMDB0244498 HETATM 1 C1 UNL 1 -5.886 3.033 0.718 1.00 0.00 C HETATM 2 C2 UNL 1 -4.600 2.299 0.519 1.00 0.00 C HETATM 3 C3 UNL 1 -3.395 2.843 0.912 1.00 0.00 C HETATM 4 C4 UNL 1 -2.215 2.125 0.709 1.00 0.00 C HETATM 5 N1 UNL 1 -1.026 2.625 1.080 1.00 0.00 N HETATM 6 C5 UNL 1 0.122 1.928 0.883 1.00 0.00 C HETATM 7 C6 UNL 1 0.167 0.683 0.303 1.00 0.00 C HETATM 8 N2 UNL 1 1.329 -0.058 0.087 1.00 0.00 N HETATM 9 C7 UNL 1 2.673 0.285 0.401 1.00 0.00 C HETATM 10 O1 UNL 1 2.888 1.389 0.945 1.00 0.00 O HETATM 11 N3 UNL 1 3.708 -0.632 0.088 1.00 0.00 N HETATM 12 C8 UNL 1 5.061 -0.465 0.321 1.00 0.00 C HETATM 13 C9 UNL 1 5.615 0.635 0.901 1.00 0.00 C HETATM 14 C10 UNL 1 6.997 0.743 1.109 1.00 0.00 C HETATM 15 C11 UNL 1 7.823 -0.272 0.726 1.00 0.00 C HETATM 16 F1 UNL 1 9.165 -0.168 0.928 1.00 0.00 F HETATM 17 C12 UNL 1 7.259 -1.381 0.141 1.00 0.00 C HETATM 18 C13 UNL 1 5.924 -1.498 -0.066 1.00 0.00 C HETATM 19 F2 UNL 1 5.467 -2.631 -0.651 1.00 0.00 F HETATM 20 C14 UNL 1 -1.062 0.143 -0.091 1.00 0.00 C HETATM 21 C15 UNL 1 -1.069 -1.173 -0.711 1.00 0.00 C HETATM 22 C16 UNL 1 -1.198 -2.293 0.110 1.00 0.00 C HETATM 23 C17 UNL 1 -1.213 -3.575 -0.399 1.00 0.00 C HETATM 24 C18 UNL 1 -1.099 -3.780 -1.757 1.00 0.00 C HETATM 25 C19 UNL 1 -0.971 -2.668 -2.577 1.00 0.00 C HETATM 26 C20 UNL 1 -0.956 -1.384 -2.062 1.00 0.00 C HETATM 27 CL1 UNL 1 -0.793 0.020 -3.099 1.00 0.00 CL HETATM 28 C21 UNL 1 -2.192 0.881 0.127 1.00 0.00 C HETATM 29 C22 UNL 1 -3.420 0.343 -0.266 1.00 0.00 C HETATM 30 C23 UNL 1 -4.588 1.051 -0.066 1.00 0.00 C HETATM 31 C24 UNL 1 -5.876 0.469 -0.487 1.00 0.00 C HETATM 32 H1 UNL 1 -5.859 3.551 1.722 1.00 0.00 H HETATM 33 H2 UNL 1 -5.958 3.858 -0.025 1.00 0.00 H HETATM 34 H3 UNL 1 -6.749 2.369 0.742 1.00 0.00 H HETATM 35 H4 UNL 1 -3.364 3.812 1.372 1.00 0.00 H HETATM 36 H5 UNL 1 1.001 2.431 1.220 1.00 0.00 H HETATM 37 H6 UNL 1 1.227 -1.014 -0.374 1.00 0.00 H HETATM 38 H7 UNL 1 3.389 -1.544 -0.377 1.00 0.00 H HETATM 39 H8 UNL 1 5.024 1.471 1.227 1.00 0.00 H HETATM 40 H9 UNL 1 7.356 1.651 1.577 1.00 0.00 H HETATM 41 H10 UNL 1 7.949 -2.171 -0.152 1.00 0.00 H HETATM 42 H11 UNL 1 -1.288 -2.137 1.184 1.00 0.00 H HETATM 43 H12 UNL 1 -1.315 -4.452 0.254 1.00 0.00 H HETATM 44 H13 UNL 1 -1.113 -4.779 -2.127 1.00 0.00 H HETATM 45 H14 UNL 1 -0.879 -2.828 -3.663 1.00 0.00 H HETATM 46 H15 UNL 1 -3.408 -0.638 -0.726 1.00 0.00 H HETATM 47 H16 UNL 1 -6.550 0.238 0.350 1.00 0.00 H HETATM 48 H17 UNL 1 -6.398 1.145 -1.214 1.00 0.00 H HETATM 49 H18 UNL 1 -5.706 -0.479 -1.041 1.00 0.00 H CONECT 1 2 32 33 34 CONECT 2 3 3 30 CONECT 3 4 35 CONECT 4 5 5 28 CONECT 5 6 CONECT 6 7 7 36 CONECT 7 8 20 CONECT 8 9 37 CONECT 9 10 10 11 CONECT 11 12 38 CONECT 12 13 13 18 CONECT 13 14 39 CONECT 14 15 15 40 CONECT 15 16 17 CONECT 17 18 18 41 CONECT 18 19 CONECT 20 21 28 28 CONECT 21 22 22 26 CONECT 22 23 42 CONECT 23 24 24 43 CONECT 24 25 44 CONECT 25 26 26 45 CONECT 26 27 CONECT 28 29 CONECT 29 30 30 46 CONECT 30 31 CONECT 31 47 48 49 END