COMPND HMDB0061133 HETATM 1 C1 UNL 1 1.288 -0.248 -1.596 1.00 0.00 C HETATM 2 C2 UNL 1 1.365 0.366 -0.266 1.00 0.00 C HETATM 3 C3 UNL 1 1.611 -0.501 0.923 1.00 0.00 C HETATM 4 O1 UNL 1 2.453 -1.565 0.702 1.00 0.00 O HETATM 5 C4 UNL 1 3.753 -1.269 0.346 1.00 0.00 C HETATM 6 O2 UNL 1 4.650 -1.672 1.351 1.00 0.00 O HETATM 7 C5 UNL 1 5.902 -1.134 1.255 1.00 0.00 C HETATM 8 C6 UNL 1 5.896 0.229 1.830 1.00 0.00 C HETATM 9 O3 UNL 1 6.953 0.896 1.832 1.00 0.00 O HETATM 10 O4 UNL 1 4.748 0.762 2.359 1.00 0.00 O HETATM 11 C7 UNL 1 6.376 -1.119 -0.172 1.00 0.00 C HETATM 12 O5 UNL 1 7.741 -1.376 -0.189 1.00 0.00 O HETATM 13 C8 UNL 1 5.622 -2.244 -0.872 1.00 0.00 C HETATM 14 O6 UNL 1 6.189 -2.437 -2.127 1.00 0.00 O HETATM 15 C9 UNL 1 4.141 -1.861 -0.990 1.00 0.00 C HETATM 16 O7 UNL 1 3.372 -2.941 -1.359 1.00 0.00 O HETATM 17 N1 UNL 1 0.483 1.473 -0.035 1.00 0.00 N HETATM 18 C10 UNL 1 -0.777 1.326 0.024 1.00 0.00 C HETATM 19 C11 UNL 1 -1.341 0.094 -0.130 1.00 0.00 C HETATM 20 C12 UNL 1 -2.716 -0.095 -0.073 1.00 0.00 C HETATM 21 N2 UNL 1 -3.225 -1.332 -0.233 1.00 0.00 N HETATM 22 C13 UNL 1 -2.342 -2.424 -0.454 1.00 0.00 C HETATM 23 C14 UNL 1 -2.137 -3.272 0.620 1.00 0.00 C HETATM 24 C15 UNL 1 -1.301 -4.372 0.542 1.00 0.00 C HETATM 25 C16 UNL 1 -0.650 -4.642 -0.631 1.00 0.00 C HETATM 26 CL1 UNL 1 0.420 -6.038 -0.752 1.00 0.00 CL HETATM 27 C17 UNL 1 -0.856 -3.793 -1.702 1.00 0.00 C HETATM 28 C18 UNL 1 -1.698 -2.684 -1.625 1.00 0.00 C HETATM 29 C19 UNL 1 -4.567 -1.450 -0.167 1.00 0.00 C HETATM 30 C20 UNL 1 -5.127 -2.702 -0.326 1.00 0.00 C HETATM 31 C21 UNL 1 -6.489 -2.889 -0.270 1.00 0.00 C HETATM 32 C22 UNL 1 -7.305 -1.801 -0.050 1.00 0.00 C HETATM 33 C23 UNL 1 -6.746 -0.561 0.107 1.00 0.00 C HETATM 34 C24 UNL 1 -5.376 -0.357 0.053 1.00 0.00 C HETATM 35 N3 UNL 1 -4.872 0.902 0.216 1.00 0.00 N HETATM 36 C25 UNL 1 -3.542 1.074 0.160 1.00 0.00 C HETATM 37 C26 UNL 1 -2.972 2.343 0.321 1.00 0.00 C HETATM 38 C27 UNL 1 -1.614 2.439 0.249 1.00 0.00 C HETATM 39 N4 UNL 1 -0.970 3.669 0.437 1.00 0.00 N HETATM 40 C28 UNL 1 -1.643 4.907 0.473 1.00 0.00 C HETATM 41 C29 UNL 1 -2.692 5.282 -0.318 1.00 0.00 C HETATM 42 C30 UNL 1 -3.344 6.510 -0.213 1.00 0.00 C HETATM 43 C31 UNL 1 -2.897 7.391 0.747 1.00 0.00 C HETATM 44 CL2 UNL 1 -3.684 8.938 0.914 1.00 0.00 CL HETATM 45 C32 UNL 1 -1.853 7.063 1.560 1.00 0.00 C HETATM 46 C33 UNL 1 -1.236 5.843 1.426 1.00 0.00 C HETATM 47 H1 UNL 1 1.169 -1.329 -1.666 1.00 0.00 H HETATM 48 H2 UNL 1 2.115 0.042 -2.240 1.00 0.00 H HETATM 49 H3 UNL 1 0.379 0.189 -2.127 1.00 0.00 H HETATM 50 H4 UNL 1 2.356 0.951 -0.322 1.00 0.00 H HETATM 51 H5 UNL 1 0.708 -0.782 1.515 1.00 0.00 H HETATM 52 H6 UNL 1 2.167 0.092 1.739 1.00 0.00 H HETATM 53 H7 UNL 1 3.913 -0.177 0.267 1.00 0.00 H HETATM 54 H8 UNL 1 6.663 -1.702 1.845 1.00 0.00 H HETATM 55 H9 UNL 1 4.397 0.521 3.293 1.00 0.00 H HETATM 56 H10 UNL 1 6.167 -0.140 -0.648 1.00 0.00 H HETATM 57 H11 UNL 1 8.251 -0.673 -0.695 1.00 0.00 H HETATM 58 H12 UNL 1 5.753 -3.172 -0.295 1.00 0.00 H HETATM 59 H13 UNL 1 6.257 -1.571 -2.623 1.00 0.00 H HETATM 60 H14 UNL 1 4.117 -1.069 -1.745 1.00 0.00 H HETATM 61 H15 UNL 1 3.171 -3.565 -0.644 1.00 0.00 H HETATM 62 H16 UNL 1 -0.714 -0.782 -0.306 1.00 0.00 H HETATM 63 H17 UNL 1 -2.628 -3.100 1.562 1.00 0.00 H HETATM 64 H18 UNL 1 -1.152 -5.026 1.393 1.00 0.00 H HETATM 65 H19 UNL 1 -0.351 -4.000 -2.612 1.00 0.00 H HETATM 66 H20 UNL 1 -1.856 -2.025 -2.463 1.00 0.00 H HETATM 67 H21 UNL 1 -4.478 -3.534 -0.496 1.00 0.00 H HETATM 68 H22 UNL 1 -6.914 -3.875 -0.397 1.00 0.00 H HETATM 69 H23 UNL 1 -8.392 -1.943 -0.005 1.00 0.00 H HETATM 70 H24 UNL 1 -7.372 0.305 0.280 1.00 0.00 H HETATM 71 H25 UNL 1 -3.651 3.162 0.512 1.00 0.00 H HETATM 72 H26 UNL 1 0.083 3.731 0.563 1.00 0.00 H HETATM 73 H27 UNL 1 -3.040 4.627 -1.089 1.00 0.00 H HETATM 74 H28 UNL 1 -4.171 6.773 -0.855 1.00 0.00 H HETATM 75 H29 UNL 1 -1.520 7.760 2.298 1.00 0.00 H HETATM 76 H30 UNL 1 -0.416 5.583 2.064 1.00 0.00 H CONECT 1 2 47 48 49 CONECT 2 3 17 50 CONECT 3 4 51 52 CONECT 4 5 CONECT 5 6 15 53 CONECT 6 7 CONECT 7 8 11 54 CONECT 8 9 9 10 CONECT 10 55 CONECT 11 12 13 56 CONECT 12 57 CONECT 13 14 15 58 CONECT 14 59 CONECT 15 16 60 CONECT 16 61 CONECT 17 18 18 CONECT 18 19 38 CONECT 19 20 20 62 CONECT 20 21 36 CONECT 21 22 29 CONECT 22 23 23 28 CONECT 23 24 63 CONECT 24 25 25 64 CONECT 25 26 27 CONECT 27 28 28 65 CONECT 28 66 CONECT 29 30 30 34 CONECT 30 31 67 CONECT 31 32 32 68 CONECT 32 33 69 CONECT 33 34 34 70 CONECT 34 35 CONECT 35 36 36 CONECT 36 37 CONECT 37 38 38 71 CONECT 38 39 CONECT 39 40 72 CONECT 40 41 41 46 CONECT 41 42 73 CONECT 42 43 43 74 CONECT 43 44 45 CONECT 45 46 46 75 CONECT 46 76 END