COMPND HMDB0005042 HETATM 1 O1 UNL 1 8.385 -2.614 0.254 1.00 0.00 O HETATM 2 C1 UNL 1 7.855 -1.583 -0.207 1.00 0.00 C HETATM 3 C2 UNL 1 8.704 -0.457 -0.661 1.00 0.00 C HETATM 4 C3 UNL 1 8.217 0.795 0.015 1.00 0.00 C HETATM 5 C4 UNL 1 6.780 0.987 -0.154 1.00 0.00 C HETATM 6 C5 UNL 1 6.254 2.280 -0.143 1.00 0.00 C HETATM 7 C6 UNL 1 4.905 2.496 -0.284 1.00 0.00 C HETATM 8 C7 UNL 1 4.002 1.430 -0.444 1.00 0.00 C HETATM 9 O2 UNL 1 2.699 1.766 -0.574 1.00 0.00 O HETATM 10 C8 UNL 1 1.545 1.014 -0.726 1.00 0.00 C HETATM 11 C9 UNL 1 1.182 0.107 0.394 1.00 0.00 C HETATM 12 C10 UNL 1 -0.075 -0.679 0.168 1.00 0.00 C HETATM 13 C11 UNL 1 -1.306 0.176 -0.044 1.00 0.00 C HETATM 14 N1 UNL 1 -2.417 -0.642 -0.236 1.00 0.00 N HETATM 15 C12 UNL 1 -2.924 -1.428 0.826 1.00 0.00 C HETATM 16 C13 UNL 1 -4.351 -1.884 0.524 1.00 0.00 C HETATM 17 N2 UNL 1 -5.068 -0.807 -0.157 1.00 0.00 N HETATM 18 C14 UNL 1 -6.227 -0.236 0.413 1.00 0.00 C HETATM 19 C15 UNL 1 -6.467 -0.348 1.796 1.00 0.00 C HETATM 20 C16 UNL 1 -7.545 0.204 2.415 1.00 0.00 C HETATM 21 C17 UNL 1 -8.468 0.911 1.702 1.00 0.00 C HETATM 22 C18 UNL 1 -8.264 1.040 0.342 1.00 0.00 C HETATM 23 CL1 UNL 1 -9.395 1.929 -0.648 1.00 0.00 CL HETATM 24 C19 UNL 1 -7.151 0.470 -0.295 1.00 0.00 C HETATM 25 CL2 UNL 1 -7.015 0.673 -2.019 1.00 0.00 CL HETATM 26 C20 UNL 1 -4.524 -0.334 -1.395 1.00 0.00 C HETATM 27 C21 UNL 1 -3.063 -0.738 -1.469 1.00 0.00 C HETATM 28 C22 UNL 1 4.570 0.184 -0.448 1.00 0.00 C HETATM 29 C23 UNL 1 5.921 -0.070 -0.309 1.00 0.00 C HETATM 30 N3 UNL 1 6.451 -1.392 -0.338 1.00 0.00 N HETATM 31 H1 UNL 1 8.540 -0.291 -1.766 1.00 0.00 H HETATM 32 H2 UNL 1 9.782 -0.645 -0.482 1.00 0.00 H HETATM 33 H3 UNL 1 8.386 0.622 1.120 1.00 0.00 H HETATM 34 H4 UNL 1 8.810 1.689 -0.277 1.00 0.00 H HETATM 35 H5 UNL 1 6.951 3.103 -0.019 1.00 0.00 H HETATM 36 H6 UNL 1 4.522 3.521 -0.271 1.00 0.00 H HETATM 37 H7 UNL 1 0.679 1.628 -1.086 1.00 0.00 H HETATM 38 H8 UNL 1 1.740 0.335 -1.620 1.00 0.00 H HETATM 39 H9 UNL 1 1.992 -0.596 0.620 1.00 0.00 H HETATM 40 H10 UNL 1 1.061 0.724 1.317 1.00 0.00 H HETATM 41 H11 UNL 1 -0.264 -1.262 1.103 1.00 0.00 H HETATM 42 H12 UNL 1 0.052 -1.424 -0.643 1.00 0.00 H HETATM 43 H13 UNL 1 -1.499 0.818 0.867 1.00 0.00 H HETATM 44 H14 UNL 1 -1.199 0.905 -0.867 1.00 0.00 H HETATM 45 H15 UNL 1 -2.988 -0.813 1.746 1.00 0.00 H HETATM 46 H16 UNL 1 -2.251 -2.275 1.039 1.00 0.00 H HETATM 47 H17 UNL 1 -4.246 -2.699 -0.231 1.00 0.00 H HETATM 48 H18 UNL 1 -4.845 -2.301 1.389 1.00 0.00 H HETATM 49 H19 UNL 1 -5.772 -0.886 2.406 1.00 0.00 H HETATM 50 H20 UNL 1 -7.717 0.109 3.486 1.00 0.00 H HETATM 51 H21 UNL 1 -9.343 1.371 2.141 1.00 0.00 H HETATM 52 H22 UNL 1 -4.625 0.768 -1.543 1.00 0.00 H HETATM 53 H23 UNL 1 -5.055 -0.810 -2.259 1.00 0.00 H HETATM 54 H24 UNL 1 -3.077 -1.821 -1.787 1.00 0.00 H HETATM 55 H25 UNL 1 -2.596 -0.160 -2.278 1.00 0.00 H HETATM 56 H26 UNL 1 3.938 -0.660 -0.581 1.00 0.00 H HETATM 57 H27 UNL 1 5.814 -2.201 -0.451 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 30 CONECT 3 4 31 32 CONECT 4 5 33 34 CONECT 5 6 6 29 CONECT 6 7 35 CONECT 7 8 8 36 CONECT 8 9 28 CONECT 9 10 CONECT 10 11 37 38 CONECT 11 12 39 40 CONECT 12 13 41 42 CONECT 13 14 43 44 CONECT 14 15 27 CONECT 15 16 45 46 CONECT 16 17 47 48 CONECT 17 18 26 CONECT 18 19 19 24 CONECT 19 20 49 CONECT 20 21 21 50 CONECT 21 22 51 CONECT 22 23 24 24 CONECT 24 25 CONECT 26 27 52 53 CONECT 27 54 55 CONECT 28 29 29 56 CONECT 29 30 CONECT 30 57 END