COMPND HMDB0014702 HETATM 1 N1 UNL 1 6.294 1.248 -1.589 1.00 0.00 N HETATM 2 S1 UNL 1 5.999 -0.402 -1.240 1.00 0.00 S HETATM 3 O1 UNL 1 6.138 -1.222 -2.516 1.00 0.00 O HETATM 4 O2 UNL 1 7.093 -0.886 -0.334 1.00 0.00 O HETATM 5 C1 UNL 1 4.410 -0.642 -0.539 1.00 0.00 C HETATM 6 C2 UNL 1 3.548 0.408 -0.320 1.00 0.00 C HETATM 7 C3 UNL 1 2.297 0.256 0.228 1.00 0.00 C HETATM 8 C4 UNL 1 1.823 -0.974 0.597 1.00 0.00 C HETATM 9 C5 UNL 1 2.697 -2.050 0.377 1.00 0.00 C HETATM 10 C6 UNL 1 3.949 -1.888 -0.173 1.00 0.00 C HETATM 11 CL1 UNL 1 5.033 -3.240 -0.443 1.00 0.00 CL HETATM 12 N2 UNL 1 0.539 -1.206 1.171 1.00 0.00 N HETATM 13 C7 UNL 1 -0.419 -0.195 1.435 1.00 0.00 C HETATM 14 C8 UNL 1 -1.755 -0.560 2.049 1.00 0.00 C HETATM 15 S2 UNL 1 -2.697 0.963 2.316 1.00 0.00 S HETATM 16 C9 UNL 1 -3.093 1.669 0.694 1.00 0.00 C HETATM 17 C10 UNL 1 -4.041 0.758 0.029 1.00 0.00 C HETATM 18 C11 UNL 1 -5.404 0.993 0.216 1.00 0.00 C HETATM 19 C12 UNL 1 -6.296 0.156 -0.389 1.00 0.00 C HETATM 20 C13 UNL 1 -5.877 -0.897 -1.168 1.00 0.00 C HETATM 21 C14 UNL 1 -4.510 -1.132 -1.356 1.00 0.00 C HETATM 22 C15 UNL 1 -3.603 -0.286 -0.744 1.00 0.00 C HETATM 23 N3 UNL 1 -0.193 1.040 1.171 1.00 0.00 N HETATM 24 S3 UNL 1 1.253 1.651 0.476 1.00 0.00 S HETATM 25 O3 UNL 1 1.904 2.631 1.428 1.00 0.00 O HETATM 26 O4 UNL 1 0.916 2.314 -0.843 1.00 0.00 O HETATM 27 H1 UNL 1 6.572 1.340 -2.571 1.00 0.00 H HETATM 28 H2 UNL 1 6.902 1.707 -0.905 1.00 0.00 H HETATM 29 H3 UNL 1 3.892 1.397 -0.602 1.00 0.00 H HETATM 30 H4 UNL 1 2.340 -3.027 0.663 1.00 0.00 H HETATM 31 H5 UNL 1 0.262 -2.185 1.421 1.00 0.00 H HETATM 32 H6 UNL 1 -1.616 -1.029 3.045 1.00 0.00 H HETATM 33 H7 UNL 1 -2.265 -1.273 1.403 1.00 0.00 H HETATM 34 H8 UNL 1 -3.550 2.672 0.865 1.00 0.00 H HETATM 35 H9 UNL 1 -2.166 1.782 0.073 1.00 0.00 H HETATM 36 H10 UNL 1 -5.723 1.807 0.818 1.00 0.00 H HETATM 37 H11 UNL 1 -7.354 0.315 -0.261 1.00 0.00 H HETATM 38 H12 UNL 1 -6.576 -1.555 -1.644 1.00 0.00 H HETATM 39 H13 UNL 1 -4.171 -1.957 -1.966 1.00 0.00 H HETATM 40 H14 UNL 1 -2.555 -0.450 -0.876 1.00 0.00 H CONECT 1 2 27 28 CONECT 2 3 3 4 4 CONECT 2 5 CONECT 5 6 6 10 CONECT 6 7 29 CONECT 7 8 8 24 CONECT 8 9 12 CONECT 9 10 10 30 CONECT 10 11 CONECT 12 13 31 CONECT 13 14 23 23 CONECT 14 15 32 33 CONECT 15 16 CONECT 16 17 34 35 CONECT 17 18 18 22 CONECT 18 19 36 CONECT 19 20 20 37 CONECT 20 21 38 CONECT 21 22 22 39 CONECT 22 40 CONECT 23 24 CONECT 24 25 25 26 26 END