COMPND HMDB0015653 HETATM 1 C1 UNL 1 -5.761 -3.604 -0.144 1.00 0.00 C HETATM 2 C2 UNL 1 -4.504 -2.827 -0.074 1.00 0.00 C HETATM 3 C3 UNL 1 -4.686 -1.334 -0.430 1.00 0.00 C HETATM 4 C4 UNL 1 -3.333 -0.707 -0.307 1.00 0.00 C HETATM 5 N1 UNL 1 -3.080 0.617 -0.590 1.00 0.00 N HETATM 6 C5 UNL 1 -3.468 1.731 0.078 1.00 0.00 C HETATM 7 C6 UNL 1 -4.958 2.037 0.038 1.00 0.00 C HETATM 8 C7 UNL 1 -5.167 3.342 0.810 1.00 0.00 C HETATM 9 C8 UNL 1 -4.393 4.474 0.136 1.00 0.00 C HETATM 10 C9 UNL 1 -1.771 0.770 -1.284 1.00 0.00 C HETATM 11 C10 UNL 1 -0.706 0.358 -0.373 1.00 0.00 C HETATM 12 O1 UNL 1 -0.808 -0.830 0.327 1.00 0.00 O HETATM 13 C11 UNL 1 0.676 0.808 -0.532 1.00 0.00 C HETATM 14 C12 UNL 1 1.076 2.120 -0.398 1.00 0.00 C HETATM 15 C13 UNL 1 2.395 2.459 -0.153 1.00 0.00 C HETATM 16 CL1 UNL 1 2.859 4.153 0.022 1.00 0.00 CL HETATM 17 C14 UNL 1 3.357 1.506 -0.037 1.00 0.00 C HETATM 18 C15 UNL 1 2.988 0.169 -0.179 1.00 0.00 C HETATM 19 C16 UNL 1 1.663 -0.198 -0.428 1.00 0.00 C HETATM 20 C17 UNL 1 1.592 -1.643 -0.589 1.00 0.00 C HETATM 21 C18 UNL 1 0.589 -2.499 -0.913 1.00 0.00 C HETATM 22 C19 UNL 1 0.819 -3.875 -1.050 1.00 0.00 C HETATM 23 C20 UNL 1 2.057 -4.442 -0.875 1.00 0.00 C HETATM 24 CL2 UNL 1 2.307 -6.175 -1.052 1.00 0.00 CL HETATM 25 C21 UNL 1 3.075 -3.568 -0.555 1.00 0.00 C HETATM 26 C22 UNL 1 2.847 -2.212 -0.419 1.00 0.00 C HETATM 27 C23 UNL 1 3.745 -1.069 -0.161 1.00 0.00 C HETATM 28 C24 UNL 1 5.029 -1.187 -0.005 1.00 0.00 C HETATM 29 C25 UNL 1 5.992 -0.139 0.172 1.00 0.00 C HETATM 30 C26 UNL 1 6.524 0.112 1.444 1.00 0.00 C HETATM 31 C27 UNL 1 7.537 1.025 1.625 1.00 0.00 C HETATM 32 C28 UNL 1 8.019 1.694 0.506 1.00 0.00 C HETATM 33 CL3 UNL 1 9.321 2.853 0.766 1.00 0.00 CL HETATM 34 C29 UNL 1 7.490 1.442 -0.733 1.00 0.00 C HETATM 35 C30 UNL 1 6.480 0.534 -0.924 1.00 0.00 C HETATM 36 H1 UNL 1 -6.456 -3.205 -0.892 1.00 0.00 H HETATM 37 H2 UNL 1 -5.470 -4.669 -0.403 1.00 0.00 H HETATM 38 H3 UNL 1 -6.199 -3.658 0.871 1.00 0.00 H HETATM 39 H4 UNL 1 -4.118 -2.826 0.964 1.00 0.00 H HETATM 40 H5 UNL 1 -3.686 -3.183 -0.732 1.00 0.00 H HETATM 41 H6 UNL 1 -5.193 -1.201 -1.390 1.00 0.00 H HETATM 42 H7 UNL 1 -5.369 -0.966 0.371 1.00 0.00 H HETATM 43 H8 UNL 1 -2.953 -0.898 0.769 1.00 0.00 H HETATM 44 H9 UNL 1 -2.630 -1.360 -0.941 1.00 0.00 H HETATM 45 H10 UNL 1 -3.205 1.745 1.174 1.00 0.00 H HETATM 46 H11 UNL 1 -2.991 2.646 -0.405 1.00 0.00 H HETATM 47 H12 UNL 1 -5.341 2.116 -0.985 1.00 0.00 H HETATM 48 H13 UNL 1 -5.473 1.277 0.666 1.00 0.00 H HETATM 49 H14 UNL 1 -6.240 3.549 0.891 1.00 0.00 H HETATM 50 H15 UNL 1 -4.743 3.221 1.834 1.00 0.00 H HETATM 51 H16 UNL 1 -4.921 5.434 0.306 1.00 0.00 H HETATM 52 H17 UNL 1 -4.344 4.303 -0.970 1.00 0.00 H HETATM 53 H18 UNL 1 -3.373 4.483 0.534 1.00 0.00 H HETATM 54 H19 UNL 1 -1.695 1.874 -1.445 1.00 0.00 H HETATM 55 H20 UNL 1 -1.817 0.338 -2.278 1.00 0.00 H HETATM 56 H21 UNL 1 -1.007 1.055 0.572 1.00 0.00 H HETATM 57 H22 UNL 1 -0.510 -0.799 1.261 1.00 0.00 H HETATM 58 H23 UNL 1 0.320 2.882 -0.483 1.00 0.00 H HETATM 59 H24 UNL 1 4.379 1.721 0.187 1.00 0.00 H HETATM 60 H25 UNL 1 -0.394 -2.234 -1.164 1.00 0.00 H HETATM 61 H26 UNL 1 -0.006 -4.539 -1.301 1.00 0.00 H HETATM 62 H27 UNL 1 4.070 -3.966 -0.406 1.00 0.00 H HETATM 63 H28 UNL 1 5.440 -2.225 -0.000 1.00 0.00 H HETATM 64 H29 UNL 1 6.160 -0.407 2.308 1.00 0.00 H HETATM 65 H30 UNL 1 7.964 1.233 2.595 1.00 0.00 H HETATM 66 H31 UNL 1 7.913 1.998 -1.575 1.00 0.00 H HETATM 67 H32 UNL 1 6.087 0.359 -1.911 1.00 0.00 H CONECT 1 2 36 37 38 CONECT 2 3 39 40 CONECT 3 4 41 42 CONECT 4 5 43 44 CONECT 5 6 10 CONECT 6 7 45 46 CONECT 7 8 47 48 CONECT 8 9 49 50 CONECT 9 51 52 53 CONECT 10 11 54 55 CONECT 11 12 13 56 CONECT 12 57 CONECT 13 14 14 19 CONECT 14 15 58 CONECT 15 16 17 17 CONECT 17 18 59 CONECT 18 19 19 27 CONECT 19 20 CONECT 20 21 21 26 CONECT 21 22 60 CONECT 22 23 23 61 CONECT 23 24 25 CONECT 25 26 26 62 CONECT 26 27 CONECT 27 28 28 CONECT 28 29 63 CONECT 29 30 30 35 CONECT 30 31 64 CONECT 31 32 32 65 CONECT 32 33 34 CONECT 34 35 35 66 CONECT 35 67 END