COMPND HMDB0251949 HETATM 1 C1 UNL 1 -3.836 -2.417 0.016 1.00 0.00 C HETATM 2 C2 UNL 1 -3.541 -1.409 -1.025 1.00 0.00 C HETATM 3 C3 UNL 1 -4.781 -1.148 -1.871 1.00 0.00 C HETATM 4 C4 UNL 1 -3.044 -0.089 -0.544 1.00 0.00 C HETATM 5 C5 UNL 1 -1.776 -0.180 0.226 1.00 0.00 C HETATM 6 O1 UNL 1 -1.599 0.378 1.340 1.00 0.00 O HETATM 7 O2 UNL 1 -0.691 -0.902 -0.252 1.00 0.00 O HETATM 8 C6 UNL 1 0.538 -0.999 0.479 1.00 0.00 C HETATM 9 C7 UNL 1 0.834 -2.410 0.777 1.00 0.00 C HETATM 10 N1 UNL 1 1.081 -3.508 1.016 1.00 0.00 N HETATM 11 C8 UNL 1 1.591 -0.479 -0.402 1.00 0.00 C HETATM 12 C9 UNL 1 1.635 -0.859 -1.716 1.00 0.00 C HETATM 13 C10 UNL 1 2.606 -0.393 -2.570 1.00 0.00 C HETATM 14 C11 UNL 1 3.558 0.487 -2.058 1.00 0.00 C HETATM 15 C12 UNL 1 3.546 0.893 -0.738 1.00 0.00 C HETATM 16 O3 UNL 1 4.487 1.768 -0.217 1.00 0.00 O HETATM 17 C13 UNL 1 5.639 1.198 0.320 1.00 0.00 C HETATM 18 C14 UNL 1 6.748 0.973 -0.464 1.00 0.00 C HETATM 19 C15 UNL 1 7.846 0.406 0.142 1.00 0.00 C HETATM 20 C16 UNL 1 7.858 0.067 1.483 1.00 0.00 C HETATM 21 C17 UNL 1 6.739 0.298 2.253 1.00 0.00 C HETATM 22 C18 UNL 1 5.619 0.869 1.667 1.00 0.00 C HETATM 23 C19 UNL 1 2.535 0.387 0.086 1.00 0.00 C HETATM 24 C20 UNL 1 -4.058 0.729 0.155 1.00 0.00 C HETATM 25 C21 UNL 1 -4.532 1.942 -0.351 1.00 0.00 C HETATM 26 C22 UNL 1 -5.462 2.714 0.270 1.00 0.00 C HETATM 27 C23 UNL 1 -5.992 2.308 1.470 1.00 0.00 C HETATM 28 CL1 UNL 1 -7.187 3.327 2.241 1.00 0.00 CL HETATM 29 C24 UNL 1 -5.559 1.127 2.007 1.00 0.00 C HETATM 30 C25 UNL 1 -4.612 0.346 1.370 1.00 0.00 C HETATM 31 H1 UNL 1 -3.131 -2.449 0.855 1.00 0.00 H HETATM 32 H2 UNL 1 -3.761 -3.435 -0.472 1.00 0.00 H HETATM 33 H3 UNL 1 -4.913 -2.377 0.354 1.00 0.00 H HETATM 34 H4 UNL 1 -2.779 -1.818 -1.728 1.00 0.00 H HETATM 35 H5 UNL 1 -5.273 -0.185 -1.559 1.00 0.00 H HETATM 36 H6 UNL 1 -5.546 -1.931 -1.737 1.00 0.00 H HETATM 37 H7 UNL 1 -4.526 -1.009 -2.943 1.00 0.00 H HETATM 38 H8 UNL 1 -2.778 0.489 -1.481 1.00 0.00 H HETATM 39 H9 UNL 1 0.475 -0.435 1.429 1.00 0.00 H HETATM 40 H10 UNL 1 0.889 -1.538 -2.083 1.00 0.00 H HETATM 41 H11 UNL 1 2.673 -0.667 -3.605 1.00 0.00 H HETATM 42 H12 UNL 1 4.352 0.892 -2.678 1.00 0.00 H HETATM 43 H13 UNL 1 6.774 1.227 -1.521 1.00 0.00 H HETATM 44 H14 UNL 1 8.739 0.214 -0.447 1.00 0.00 H HETATM 45 H15 UNL 1 8.755 -0.379 1.906 1.00 0.00 H HETATM 46 H16 UNL 1 6.727 0.045 3.285 1.00 0.00 H HETATM 47 H17 UNL 1 4.749 1.046 2.275 1.00 0.00 H HETATM 48 H18 UNL 1 2.547 0.724 1.131 1.00 0.00 H HETATM 49 H19 UNL 1 -4.118 2.272 -1.303 1.00 0.00 H HETATM 50 H20 UNL 1 -5.769 3.653 -0.213 1.00 0.00 H HETATM 51 H21 UNL 1 -5.989 0.817 2.962 1.00 0.00 H HETATM 52 H22 UNL 1 -4.288 -0.584 1.818 1.00 0.00 H CONECT 1 2 31 32 33 CONECT 2 3 4 34 CONECT 3 35 36 37 CONECT 4 5 24 38 CONECT 5 6 6 7 CONECT 7 8 CONECT 8 9 11 39 CONECT 9 10 10 10 CONECT 11 12 12 23 CONECT 12 13 40 CONECT 13 14 14 41 CONECT 14 15 42 CONECT 15 16 23 23 CONECT 16 17 CONECT 17 18 18 22 CONECT 18 19 43 CONECT 19 20 20 44 CONECT 20 21 45 CONECT 21 22 22 46 CONECT 22 47 CONECT 23 48 CONECT 24 25 25 30 CONECT 25 26 49 CONECT 26 27 27 50 CONECT 27 28 29 CONECT 29 30 30 51 CONECT 30 52 END