COMPND HMDB0015075 HETATM 1 C1 UNL 1 4.080 -1.335 -0.424 1.00 0.00 C HETATM 2 C2 UNL 1 3.876 0.087 -0.824 1.00 0.00 C HETATM 3 N1 UNL 1 3.342 0.925 0.218 1.00 0.00 N1+ HETATM 4 C3 UNL 1 3.322 2.288 -0.310 1.00 0.00 C HETATM 5 C4 UNL 1 4.181 0.956 1.395 1.00 0.00 C HETATM 6 C5 UNL 1 5.633 1.071 1.111 1.00 0.00 C HETATM 7 C6 UNL 1 2.038 0.524 0.639 1.00 0.00 C HETATM 8 C7 UNL 1 1.122 0.075 -0.458 1.00 0.00 C HETATM 9 O1 UNL 1 -0.116 -0.277 0.181 1.00 0.00 O HETATM 10 C8 UNL 1 -1.195 -0.735 -0.514 1.00 0.00 C HETATM 11 O2 UNL 1 -1.061 -0.840 -1.777 1.00 0.00 O HETATM 12 C9 UNL 1 -2.514 -1.119 0.091 1.00 0.00 C HETATM 13 C10 UNL 1 -3.445 -1.586 -0.961 1.00 0.00 C HETATM 14 C11 UNL 1 -3.083 -2.639 -1.797 1.00 0.00 C HETATM 15 C12 UNL 1 -3.893 -3.113 -2.797 1.00 0.00 C HETATM 16 C13 UNL 1 -5.117 -2.501 -2.962 1.00 0.00 C HETATM 17 C14 UNL 1 -5.483 -1.457 -2.139 1.00 0.00 C HETATM 18 C15 UNL 1 -4.658 -0.971 -1.117 1.00 0.00 C HETATM 19 O3 UNL 1 -5.071 0.082 -0.312 1.00 0.00 O HETATM 20 C16 UNL 1 -4.278 0.586 0.712 1.00 0.00 C HETATM 21 C17 UNL 1 -4.710 1.639 1.509 1.00 0.00 C HETATM 22 C18 UNL 1 -3.944 2.150 2.527 1.00 0.00 C HETATM 23 C19 UNL 1 -2.714 1.570 2.730 1.00 0.00 C HETATM 24 C20 UNL 1 -2.282 0.530 1.945 1.00 0.00 C HETATM 25 C21 UNL 1 -3.051 -0.002 0.904 1.00 0.00 C HETATM 26 H1 UNL 1 3.849 -1.539 0.643 1.00 0.00 H HETATM 27 H2 UNL 1 3.493 -2.068 -1.026 1.00 0.00 H HETATM 28 H3 UNL 1 5.155 -1.604 -0.636 1.00 0.00 H HETATM 29 H4 UNL 1 4.811 0.551 -1.241 1.00 0.00 H HETATM 30 H5 UNL 1 3.157 0.112 -1.670 1.00 0.00 H HETATM 31 H6 UNL 1 2.734 2.966 0.310 1.00 0.00 H HETATM 32 H7 UNL 1 4.392 2.609 -0.386 1.00 0.00 H HETATM 33 H8 UNL 1 2.959 2.213 -1.359 1.00 0.00 H HETATM 34 H9 UNL 1 3.948 0.116 2.105 1.00 0.00 H HETATM 35 H10 UNL 1 3.876 1.884 1.963 1.00 0.00 H HETATM 36 H11 UNL 1 5.929 2.120 0.868 1.00 0.00 H HETATM 37 H12 UNL 1 6.041 0.385 0.375 1.00 0.00 H HETATM 38 H13 UNL 1 6.173 0.852 2.078 1.00 0.00 H HETATM 39 H14 UNL 1 2.128 -0.206 1.444 1.00 0.00 H HETATM 40 H15 UNL 1 1.551 1.432 1.102 1.00 0.00 H HETATM 41 H16 UNL 1 1.460 -0.799 -1.017 1.00 0.00 H HETATM 42 H17 UNL 1 0.932 0.891 -1.185 1.00 0.00 H HETATM 43 H18 UNL 1 -2.368 -1.979 0.805 1.00 0.00 H HETATM 44 H19 UNL 1 -2.116 -3.137 -1.681 1.00 0.00 H HETATM 45 H20 UNL 1 -3.562 -3.938 -3.420 1.00 0.00 H HETATM 46 H21 UNL 1 -5.757 -2.873 -3.751 1.00 0.00 H HETATM 47 H22 UNL 1 -6.440 -0.976 -2.265 1.00 0.00 H HETATM 48 H23 UNL 1 -5.680 2.085 1.338 1.00 0.00 H HETATM 49 H24 UNL 1 -4.251 2.966 3.163 1.00 0.00 H HETATM 50 H25 UNL 1 -2.081 1.954 3.532 1.00 0.00 H HETATM 51 H26 UNL 1 -1.311 0.072 2.113 1.00 0.00 H CONECT 1 2 26 27 28 CONECT 2 3 29 30 CONECT 3 4 5 7 CONECT 4 31 32 33 CONECT 5 6 34 35 CONECT 6 36 37 38 CONECT 7 8 39 40 CONECT 8 9 41 42 CONECT 9 10 CONECT 10 11 11 12 CONECT 12 13 25 43 CONECT 13 14 14 18 CONECT 14 15 44 CONECT 15 16 16 45 CONECT 16 17 46 CONECT 17 18 18 47 CONECT 18 19 CONECT 19 20 CONECT 20 21 21 25 CONECT 21 22 48 CONECT 22 23 23 49 CONECT 23 24 50 CONECT 24 25 25 51 END