COMPND HMDB0060896 HETATM 1 C1 UNL 1 8.376 -0.453 -0.125 1.00 0.00 C HETATM 2 C2 UNL 1 8.918 0.925 -0.300 1.00 0.00 C HETATM 3 C3 UNL 1 9.640 1.462 0.916 1.00 0.00 C HETATM 4 C4 UNL 1 7.759 1.848 -0.587 1.00 0.00 C HETATM 5 N1 UNL 1 6.694 2.086 0.166 1.00 0.00 N HETATM 6 C5 UNL 1 5.792 2.916 -0.236 1.00 0.00 C HETATM 7 C6 UNL 1 4.545 3.231 0.571 1.00 0.00 C HETATM 8 N2 UNL 1 4.400 2.358 1.679 1.00 0.00 N HETATM 9 C7 UNL 1 4.019 1.148 1.719 1.00 0.00 C HETATM 10 O1 UNL 1 3.965 0.515 2.952 1.00 0.00 O HETATM 11 N3 UNL 1 3.659 0.440 0.568 1.00 0.00 N HETATM 12 C8 UNL 1 2.344 0.496 -0.036 1.00 0.00 C HETATM 13 C9 UNL 1 1.346 -0.005 0.916 1.00 0.00 C HETATM 14 O2 UNL 1 1.463 0.573 2.255 1.00 0.00 O HETATM 15 N4 UNL 1 0.455 -0.802 0.780 1.00 0.00 N HETATM 16 C10 UNL 1 -0.282 -1.675 0.058 1.00 0.00 C HETATM 17 C11 UNL 1 -0.156 -3.159 0.303 1.00 0.00 C HETATM 18 C12 UNL 1 -1.005 -3.961 -0.620 1.00 0.00 C HETATM 19 C13 UNL 1 -2.250 -4.395 -0.268 1.00 0.00 C HETATM 20 C14 UNL 1 -3.005 -5.122 -1.169 1.00 0.00 C HETATM 21 C15 UNL 1 -2.518 -5.412 -2.412 1.00 0.00 C HETATM 22 C16 UNL 1 -1.259 -4.966 -2.747 1.00 0.00 C HETATM 23 C17 UNL 1 -0.497 -4.251 -1.881 1.00 0.00 C HETATM 24 C18 UNL 1 -1.754 -1.213 0.021 1.00 0.00 C HETATM 25 C19 UNL 1 -2.345 -1.047 1.374 1.00 0.00 C HETATM 26 O3 UNL 1 -2.384 -2.122 2.201 1.00 0.00 O HETATM 27 C20 UNL 1 -3.757 -0.425 1.191 1.00 0.00 C HETATM 28 C21 UNL 1 -4.706 -1.468 0.722 1.00 0.00 C HETATM 29 C22 UNL 1 -6.055 -0.904 0.538 1.00 0.00 C HETATM 30 C23 UNL 1 -6.407 -0.427 -0.715 1.00 0.00 C HETATM 31 C24 UNL 1 -7.651 0.097 -0.961 1.00 0.00 C HETATM 32 C25 UNL 1 -8.595 0.163 0.044 1.00 0.00 C HETATM 33 C26 UNL 1 -8.220 -0.318 1.282 1.00 0.00 C HETATM 34 C27 UNL 1 -6.987 -0.845 1.554 1.00 0.00 C HETATM 35 N5 UNL 1 -3.569 0.674 0.302 1.00 0.00 N HETATM 36 C28 UNL 1 -2.936 1.721 0.650 1.00 0.00 C HETATM 37 O4 UNL 1 -2.359 1.927 1.921 1.00 0.00 O HETATM 38 O5 UNL 1 -2.799 2.725 -0.275 1.00 0.00 O HETATM 39 C29 UNL 1 -3.812 3.229 -1.066 1.00 0.00 C HETATM 40 C30 UNL 1 -4.876 3.840 -0.220 1.00 0.00 C HETATM 41 C31 UNL 1 -6.218 3.563 -0.134 1.00 0.00 C HETATM 42 N6 UNL 1 -6.930 4.251 0.693 1.00 0.00 N HETATM 43 C32 UNL 1 -6.371 5.194 1.433 1.00 0.00 C HETATM 44 S1 UNL 1 -4.738 5.118 0.941 1.00 0.00 S HETATM 45 C33 UNL 1 2.378 -0.173 -1.377 1.00 0.00 C HETATM 46 C34 UNL 1 2.809 -1.633 -1.262 1.00 0.00 C HETATM 47 C35 UNL 1 3.464 0.484 -2.246 1.00 0.00 C HETATM 48 C36 UNL 1 5.980 3.529 -1.452 1.00 0.00 C HETATM 49 S2 UNL 1 7.480 2.848 -1.940 1.00 0.00 S HETATM 50 H1 UNL 1 7.343 -0.554 -0.528 1.00 0.00 H HETATM 51 H2 UNL 1 8.303 -0.771 0.946 1.00 0.00 H HETATM 52 H3 UNL 1 9.003 -1.178 -0.705 1.00 0.00 H HETATM 53 H4 UNL 1 9.572 0.963 -1.200 1.00 0.00 H HETATM 54 H5 UNL 1 10.735 1.462 0.662 1.00 0.00 H HETATM 55 H6 UNL 1 9.383 2.503 1.153 1.00 0.00 H HETATM 56 H7 UNL 1 9.535 0.773 1.777 1.00 0.00 H HETATM 57 H8 UNL 1 4.650 4.270 0.991 1.00 0.00 H HETATM 58 H9 UNL 1 3.671 3.299 -0.103 1.00 0.00 H HETATM 59 H10 UNL 1 4.576 0.757 3.721 1.00 0.00 H HETATM 60 H11 UNL 1 4.385 -0.163 0.125 1.00 0.00 H HETATM 61 H12 UNL 1 2.076 1.579 -0.264 1.00 0.00 H HETATM 62 H13 UNL 1 1.281 -0.041 3.052 1.00 0.00 H HETATM 63 H14 UNL 1 -0.013 -1.586 -1.054 1.00 0.00 H HETATM 64 H15 UNL 1 0.877 -3.458 0.120 1.00 0.00 H HETATM 65 H16 UNL 1 -0.420 -3.458 1.324 1.00 0.00 H HETATM 66 H17 UNL 1 -2.695 -4.215 0.693 1.00 0.00 H HETATM 67 H18 UNL 1 -3.999 -5.480 -0.919 1.00 0.00 H HETATM 68 H19 UNL 1 -3.113 -5.983 -3.119 1.00 0.00 H HETATM 69 H20 UNL 1 -0.890 -5.210 -3.742 1.00 0.00 H HETATM 70 H21 UNL 1 0.470 -3.919 -2.160 1.00 0.00 H HETATM 71 H22 UNL 1 -2.302 -1.921 -0.631 1.00 0.00 H HETATM 72 H23 UNL 1 -1.732 -0.240 -0.512 1.00 0.00 H HETATM 73 H24 UNL 1 -1.776 -0.253 1.924 1.00 0.00 H HETATM 74 H25 UNL 1 -1.726 -2.084 2.959 1.00 0.00 H HETATM 75 H26 UNL 1 -4.063 -0.127 2.218 1.00 0.00 H HETATM 76 H27 UNL 1 -4.717 -2.316 1.455 1.00 0.00 H HETATM 77 H28 UNL 1 -4.417 -1.942 -0.240 1.00 0.00 H HETATM 78 H29 UNL 1 -5.678 -0.469 -1.531 1.00 0.00 H HETATM 79 H30 UNL 1 -7.889 0.464 -1.969 1.00 0.00 H HETATM 80 H31 UNL 1 -9.569 0.581 -0.172 1.00 0.00 H HETATM 81 H32 UNL 1 -8.950 -0.277 2.093 1.00 0.00 H HETATM 82 H33 UNL 1 -6.703 -1.213 2.509 1.00 0.00 H HETATM 83 H34 UNL 1 -1.517 2.456 2.050 1.00 0.00 H HETATM 84 H35 UNL 1 -4.296 2.413 -1.639 1.00 0.00 H HETATM 85 H36 UNL 1 -3.480 4.023 -1.765 1.00 0.00 H HETATM 86 H37 UNL 1 -6.670 2.765 -0.771 1.00 0.00 H HETATM 87 H38 UNL 1 -6.862 5.854 2.177 1.00 0.00 H HETATM 88 H39 UNL 1 1.450 -0.037 -1.946 1.00 0.00 H HETATM 89 H40 UNL 1 2.722 -1.984 -0.209 1.00 0.00 H HETATM 90 H41 UNL 1 3.833 -1.803 -1.666 1.00 0.00 H HETATM 91 H42 UNL 1 2.134 -2.240 -1.885 1.00 0.00 H HETATM 92 H43 UNL 1 4.299 0.868 -1.623 1.00 0.00 H HETATM 93 H44 UNL 1 3.825 -0.264 -2.981 1.00 0.00 H HETATM 94 H45 UNL 1 2.983 1.308 -2.788 1.00 0.00 H HETATM 95 H46 UNL 1 5.323 4.261 -1.954 1.00 0.00 H CONECT 1 2 50 51 52 CONECT 2 3 4 53 CONECT 3 54 55 56 CONECT 4 5 5 49 CONECT 5 6 CONECT 6 7 48 48 CONECT 7 8 57 58 CONECT 8 9 9 CONECT 9 10 11 CONECT 10 59 CONECT 11 12 60 CONECT 12 13 45 61 CONECT 13 14 15 15 CONECT 14 62 CONECT 15 16 CONECT 16 17 24 63 CONECT 17 18 64 65 CONECT 18 19 19 23 CONECT 19 20 66 CONECT 20 21 21 67 CONECT 21 22 68 CONECT 22 23 23 69 CONECT 23 70 CONECT 24 25 71 72 CONECT 25 26 27 73 CONECT 26 74 CONECT 27 28 35 75 CONECT 28 29 76 77 CONECT 29 30 30 34 CONECT 30 31 78 CONECT 31 32 32 79 CONECT 32 33 80 CONECT 33 34 34 81 CONECT 34 82 CONECT 35 36 36 CONECT 36 37 38 CONECT 37 83 CONECT 38 39 CONECT 39 40 84 85 CONECT 40 41 41 44 CONECT 41 42 86 CONECT 42 43 43 CONECT 43 44 87 CONECT 45 46 47 88 CONECT 46 89 90 91 CONECT 47 92 93 94 CONECT 48 49 95 END