COMPND HMDB0251908 HETATM 1 C1 UNL 1 1.251 -2.504 -1.037 1.00 0.00 C HETATM 2 C2 UNL 1 0.293 -1.500 -1.699 1.00 0.00 C HETATM 3 C3 UNL 1 -0.682 -2.338 -2.497 1.00 0.00 C HETATM 4 C4 UNL 1 -0.474 -0.867 -0.557 1.00 0.00 C HETATM 5 N1 UNL 1 0.393 -0.194 0.371 1.00 0.00 N HETATM 6 C5 UNL 1 1.226 0.899 0.016 1.00 0.00 C HETATM 7 O1 UNL 1 1.194 1.298 -1.176 1.00 0.00 O HETATM 8 C6 UNL 1 2.113 1.567 0.990 1.00 0.00 C HETATM 9 C7 UNL 1 3.180 0.650 1.520 1.00 0.00 C HETATM 10 C8 UNL 1 4.398 0.852 1.128 1.00 0.00 C HETATM 11 C9 UNL 1 5.450 -0.049 1.650 1.00 0.00 C HETATM 12 C10 UNL 1 5.327 -0.768 2.813 1.00 0.00 C HETATM 13 C11 UNL 1 6.405 -1.566 3.220 1.00 0.00 C HETATM 14 C12 UNL 1 7.572 -1.624 2.460 1.00 0.00 C HETATM 15 C13 UNL 1 7.705 -0.899 1.280 1.00 0.00 C HETATM 16 N2 UNL 1 8.665 -0.737 0.337 1.00 0.00 N HETATM 17 C14 UNL 1 8.181 0.113 -0.589 1.00 0.00 C HETATM 18 C15 UNL 1 6.876 0.512 -0.238 1.00 0.00 C HETATM 19 C16 UNL 1 6.617 -0.140 0.937 1.00 0.00 C HETATM 20 C17 UNL 1 5.841 1.367 -0.824 1.00 0.00 C HETATM 21 C18 UNL 1 4.891 1.905 0.200 1.00 0.00 C HETATM 22 N3 UNL 1 3.863 2.714 -0.340 1.00 0.00 N HETATM 23 C19 UNL 1 3.705 2.753 -1.743 1.00 0.00 C HETATM 24 C20 UNL 1 2.724 2.846 0.474 1.00 0.00 C HETATM 25 O2 UNL 1 -1.178 -1.843 0.089 1.00 0.00 O HETATM 26 C21 UNL 1 -2.401 -1.331 0.466 1.00 0.00 C HETATM 27 O3 UNL 1 -2.470 -1.100 1.855 1.00 0.00 O HETATM 28 C22 UNL 1 -3.563 -2.241 0.108 1.00 0.00 C HETATM 29 C23 UNL 1 -3.450 -3.608 0.720 1.00 0.00 C HETATM 30 C24 UNL 1 -4.794 -3.902 1.345 1.00 0.00 C HETATM 31 C25 UNL 1 -5.639 -2.652 1.179 1.00 0.00 C HETATM 32 N4 UNL 1 -4.749 -1.627 0.681 1.00 0.00 N HETATM 33 C26 UNL 1 -4.881 -0.210 0.682 1.00 0.00 C HETATM 34 O4 UNL 1 -5.830 0.378 1.290 1.00 0.00 O HETATM 35 C27 UNL 1 -3.876 0.593 -0.049 1.00 0.00 C HETATM 36 C28 UNL 1 -4.435 1.140 -1.353 1.00 0.00 C HETATM 37 C29 UNL 1 -5.601 2.017 -1.136 1.00 0.00 C HETATM 38 C30 UNL 1 -6.857 1.443 -1.122 1.00 0.00 C HETATM 39 C31 UNL 1 -7.939 2.274 -0.920 1.00 0.00 C HETATM 40 C32 UNL 1 -7.789 3.640 -0.736 1.00 0.00 C HETATM 41 C33 UNL 1 -6.533 4.224 -0.749 1.00 0.00 C HETATM 42 C34 UNL 1 -5.449 3.396 -0.951 1.00 0.00 C HETATM 43 N5 UNL 1 -2.626 -0.095 -0.257 1.00 0.00 N HETATM 44 C35 UNL 1 -1.465 0.114 -1.027 1.00 0.00 C HETATM 45 O5 UNL 1 -1.304 0.955 -1.924 1.00 0.00 O HETATM 46 H1 UNL 1 2.130 -2.686 -1.659 1.00 0.00 H HETATM 47 H2 UNL 1 1.636 -2.077 -0.066 1.00 0.00 H HETATM 48 H3 UNL 1 0.735 -3.448 -0.780 1.00 0.00 H HETATM 49 H4 UNL 1 0.851 -0.778 -2.311 1.00 0.00 H HETATM 50 H5 UNL 1 -0.158 -3.199 -2.962 1.00 0.00 H HETATM 51 H6 UNL 1 -1.159 -1.665 -3.244 1.00 0.00 H HETATM 52 H7 UNL 1 -1.426 -2.750 -1.780 1.00 0.00 H HETATM 53 H8 UNL 1 0.404 -0.534 1.356 1.00 0.00 H HETATM 54 H9 UNL 1 1.441 1.877 1.845 1.00 0.00 H HETATM 55 H10 UNL 1 2.896 -0.133 2.199 1.00 0.00 H HETATM 56 H11 UNL 1 4.421 -0.690 3.360 1.00 0.00 H HETATM 57 H12 UNL 1 6.319 -2.141 4.143 1.00 0.00 H HETATM 58 H13 UNL 1 8.396 -2.232 2.769 1.00 0.00 H HETATM 59 H14 UNL 1 9.594 -1.180 0.326 1.00 0.00 H HETATM 60 H15 UNL 1 8.694 0.458 -1.480 1.00 0.00 H HETATM 61 H16 UNL 1 5.243 0.744 -1.555 1.00 0.00 H HETATM 62 H17 UNL 1 6.244 2.222 -1.398 1.00 0.00 H HETATM 63 H18 UNL 1 5.539 2.616 0.830 1.00 0.00 H HETATM 64 H19 UNL 1 3.673 1.762 -2.225 1.00 0.00 H HETATM 65 H20 UNL 1 2.817 3.376 -2.036 1.00 0.00 H HETATM 66 H21 UNL 1 4.592 3.296 -2.177 1.00 0.00 H HETATM 67 H22 UNL 1 3.022 3.423 1.390 1.00 0.00 H HETATM 68 H23 UNL 1 1.907 3.405 -0.037 1.00 0.00 H HETATM 69 H24 UNL 1 -2.310 -0.169 2.085 1.00 0.00 H HETATM 70 H25 UNL 1 -3.666 -2.247 -0.993 1.00 0.00 H HETATM 71 H26 UNL 1 -3.237 -4.325 -0.122 1.00 0.00 H HETATM 72 H27 UNL 1 -2.624 -3.723 1.433 1.00 0.00 H HETATM 73 H28 UNL 1 -4.617 -4.156 2.397 1.00 0.00 H HETATM 74 H29 UNL 1 -5.247 -4.752 0.806 1.00 0.00 H HETATM 75 H30 UNL 1 -6.475 -2.794 0.470 1.00 0.00 H HETATM 76 H31 UNL 1 -6.004 -2.390 2.213 1.00 0.00 H HETATM 77 H32 UNL 1 -3.615 1.509 0.558 1.00 0.00 H HETATM 78 H33 UNL 1 -3.681 1.663 -1.942 1.00 0.00 H HETATM 79 H34 UNL 1 -4.768 0.264 -1.986 1.00 0.00 H HETATM 80 H35 UNL 1 -7.029 0.380 -1.260 1.00 0.00 H HETATM 81 H36 UNL 1 -8.944 1.826 -0.905 1.00 0.00 H HETATM 82 H37 UNL 1 -8.644 4.285 -0.578 1.00 0.00 H HETATM 83 H38 UNL 1 -6.380 5.279 -0.608 1.00 0.00 H HETATM 84 H39 UNL 1 -4.454 3.829 -0.966 1.00 0.00 H CONECT 1 2 46 47 48 CONECT 2 3 4 49 CONECT 3 50 51 52 CONECT 4 5 25 44 CONECT 5 6 53 CONECT 6 7 7 8 CONECT 8 9 24 54 CONECT 9 10 10 55 CONECT 10 11 21 CONECT 11 12 12 19 CONECT 12 13 56 CONECT 13 14 14 57 CONECT 14 15 58 CONECT 15 16 19 19 CONECT 16 17 59 CONECT 17 18 18 60 CONECT 18 19 20 CONECT 20 21 61 62 CONECT 21 22 63 CONECT 22 23 24 CONECT 23 64 65 66 CONECT 24 67 68 CONECT 25 26 CONECT 26 27 28 43 CONECT 27 69 CONECT 28 29 32 70 CONECT 29 30 71 72 CONECT 30 31 73 74 CONECT 31 32 75 76 CONECT 32 33 CONECT 33 34 34 35 CONECT 35 36 43 77 CONECT 36 37 78 79 CONECT 37 38 38 42 CONECT 38 39 80 CONECT 39 40 40 81 CONECT 40 41 82 CONECT 41 42 42 83 CONECT 42 84 CONECT 43 44 CONECT 44 45 45 END