COMPND HMDB0015681 HETATM 1 C1 UNL 1 0.318 -1.088 -1.959 1.00 0.00 C HETATM 2 C2 UNL 1 -1.006 -0.760 -2.164 1.00 0.00 C HETATM 3 C3 UNL 1 -1.655 0.211 -1.405 1.00 0.00 C HETATM 4 C4 UNL 1 -3.066 0.480 -1.719 1.00 0.00 C HETATM 5 N1 UNL 1 -3.830 1.145 -0.740 1.00 0.00 N HETATM 6 C5 UNL 1 -4.033 0.550 0.515 1.00 0.00 C HETATM 7 C6 UNL 1 -3.695 -0.903 0.637 1.00 0.00 C HETATM 8 C7 UNL 1 -4.979 -1.688 0.885 1.00 0.00 C HETATM 9 N2 UNL 1 -5.396 -1.652 2.253 1.00 0.00 N HETATM 10 C8 UNL 1 -6.679 -1.055 2.486 1.00 0.00 C HETATM 11 C9 UNL 1 -7.705 -1.395 1.441 1.00 0.00 C HETATM 12 N3 UNL 1 -7.859 -0.207 0.586 1.00 0.00 N HETATM 13 C10 UNL 1 -8.671 -0.496 -0.554 1.00 0.00 C HETATM 14 C11 UNL 1 -8.127 -0.027 -1.858 1.00 0.00 C HETATM 15 C12 UNL 1 -6.876 0.818 -1.736 1.00 0.00 C HETATM 16 N4 UNL 1 -6.926 1.580 -0.520 1.00 0.00 N HETATM 17 C13 UNL 1 -5.858 2.502 -0.341 1.00 0.00 C HETATM 18 C14 UNL 1 -4.628 2.232 -1.133 1.00 0.00 C HETATM 19 C15 UNL 1 -0.911 0.824 -0.442 1.00 0.00 C HETATM 20 C16 UNL 1 0.424 0.509 -0.218 1.00 0.00 C HETATM 21 C17 UNL 1 1.055 -0.438 -0.960 1.00 0.00 C HETATM 22 C18 UNL 1 2.442 -0.841 -0.806 1.00 0.00 C HETATM 23 N5 UNL 1 3.264 -0.121 0.059 1.00 0.00 N HETATM 24 C19 UNL 1 3.502 1.246 -0.156 1.00 0.00 C HETATM 25 C20 UNL 1 4.884 1.403 -0.759 1.00 0.00 C HETATM 26 C21 UNL 1 5.828 2.069 0.235 1.00 0.00 C HETATM 27 N6 UNL 1 6.973 2.614 -0.435 1.00 0.00 N HETATM 28 C22 UNL 1 7.844 1.593 -0.926 1.00 0.00 C HETATM 29 C23 UNL 1 8.665 1.001 0.184 1.00 0.00 C HETATM 30 N7 UNL 1 8.928 -0.398 -0.062 1.00 0.00 N HETATM 31 C24 UNL 1 9.102 -1.178 1.130 1.00 0.00 C HETATM 32 C25 UNL 1 8.010 -2.247 1.280 1.00 0.00 C HETATM 33 C26 UNL 1 6.714 -1.483 1.439 1.00 0.00 C HETATM 34 N8 UNL 1 5.575 -2.305 1.697 1.00 0.00 N HETATM 35 C27 UNL 1 4.451 -2.027 0.848 1.00 0.00 C HETATM 36 C28 UNL 1 3.729 -0.731 1.239 1.00 0.00 C HETATM 37 H1 UNL 1 0.772 -1.859 -2.588 1.00 0.00 H HETATM 38 H2 UNL 1 -1.555 -1.274 -2.940 1.00 0.00 H HETATM 39 H3 UNL 1 -3.039 1.166 -2.621 1.00 0.00 H HETATM 40 H4 UNL 1 -3.578 -0.439 -2.141 1.00 0.00 H HETATM 41 H5 UNL 1 -3.393 1.101 1.271 1.00 0.00 H HETATM 42 H6 UNL 1 -5.062 0.687 0.934 1.00 0.00 H HETATM 43 H7 UNL 1 -3.113 -1.329 -0.190 1.00 0.00 H HETATM 44 H8 UNL 1 -3.074 -1.092 1.561 1.00 0.00 H HETATM 45 H9 UNL 1 -4.804 -2.760 0.573 1.00 0.00 H HETATM 46 H10 UNL 1 -5.803 -1.340 0.229 1.00 0.00 H HETATM 47 H11 UNL 1 -4.686 -1.116 2.801 1.00 0.00 H HETATM 48 H12 UNL 1 -7.026 -1.438 3.490 1.00 0.00 H HETATM 49 H13 UNL 1 -6.621 0.061 2.644 1.00 0.00 H HETATM 50 H14 UNL 1 -8.677 -1.537 1.958 1.00 0.00 H HETATM 51 H15 UNL 1 -7.486 -2.297 0.868 1.00 0.00 H HETATM 52 H16 UNL 1 -8.327 0.503 1.207 1.00 0.00 H HETATM 53 H17 UNL 1 -9.689 -0.059 -0.411 1.00 0.00 H HETATM 54 H18 UNL 1 -8.848 -1.609 -0.589 1.00 0.00 H HETATM 55 H19 UNL 1 -8.903 0.523 -2.468 1.00 0.00 H HETATM 56 H20 UNL 1 -7.842 -0.913 -2.494 1.00 0.00 H HETATM 57 H21 UNL 1 -6.831 1.447 -2.646 1.00 0.00 H HETATM 58 H22 UNL 1 -6.022 0.115 -1.662 1.00 0.00 H HETATM 59 H23 UNL 1 -7.857 2.088 -0.528 1.00 0.00 H HETATM 60 H24 UNL 1 -5.556 2.652 0.718 1.00 0.00 H HETATM 61 H25 UNL 1 -6.235 3.518 -0.665 1.00 0.00 H HETATM 62 H26 UNL 1 -3.996 3.168 -1.079 1.00 0.00 H HETATM 63 H27 UNL 1 -4.848 2.133 -2.235 1.00 0.00 H HETATM 64 H28 UNL 1 -1.349 1.575 0.166 1.00 0.00 H HETATM 65 H29 UNL 1 1.001 1.008 0.555 1.00 0.00 H HETATM 66 H30 UNL 1 2.904 -0.869 -1.827 1.00 0.00 H HETATM 67 H31 UNL 1 2.445 -1.918 -0.480 1.00 0.00 H HETATM 68 H32 UNL 1 3.492 1.875 0.770 1.00 0.00 H HETATM 69 H33 UNL 1 2.778 1.645 -0.911 1.00 0.00 H HETATM 70 H34 UNL 1 4.845 2.087 -1.627 1.00 0.00 H HETATM 71 H35 UNL 1 5.305 0.418 -1.066 1.00 0.00 H HETATM 72 H36 UNL 1 6.162 1.321 0.981 1.00 0.00 H HETATM 73 H37 UNL 1 5.286 2.842 0.831 1.00 0.00 H HETATM 74 H38 UNL 1 7.443 3.345 0.121 1.00 0.00 H HETATM 75 H39 UNL 1 7.272 0.776 -1.399 1.00 0.00 H HETATM 76 H40 UNL 1 8.472 2.027 -1.733 1.00 0.00 H HETATM 77 H41 UNL 1 9.611 1.597 0.244 1.00 0.00 H HETATM 78 H42 UNL 1 8.178 1.114 1.172 1.00 0.00 H HETATM 79 H43 UNL 1 8.324 -0.823 -0.775 1.00 0.00 H HETATM 80 H44 UNL 1 9.060 -0.530 2.048 1.00 0.00 H HETATM 81 H45 UNL 1 10.106 -1.679 1.043 1.00 0.00 H HETATM 82 H46 UNL 1 8.268 -2.870 2.137 1.00 0.00 H HETATM 83 H47 UNL 1 8.036 -2.816 0.328 1.00 0.00 H HETATM 84 H48 UNL 1 6.537 -0.986 0.443 1.00 0.00 H HETATM 85 H49 UNL 1 6.799 -0.663 2.163 1.00 0.00 H HETATM 86 H50 UNL 1 5.337 -2.347 2.706 1.00 0.00 H HETATM 87 H51 UNL 1 4.863 -1.934 -0.199 1.00 0.00 H HETATM 88 H52 UNL 1 3.774 -2.887 0.840 1.00 0.00 H HETATM 89 H53 UNL 1 4.418 -0.100 1.815 1.00 0.00 H HETATM 90 H54 UNL 1 2.929 -1.049 1.944 1.00 0.00 H CONECT 1 2 2 21 37 CONECT 2 3 38 CONECT 3 4 19 19 CONECT 4 5 39 40 CONECT 5 6 18 CONECT 6 7 41 42 CONECT 7 8 43 44 CONECT 8 9 45 46 CONECT 9 10 47 CONECT 10 11 48 49 CONECT 11 12 50 51 CONECT 12 13 52 CONECT 13 14 53 54 CONECT 14 15 55 56 CONECT 15 16 57 58 CONECT 16 17 59 CONECT 17 18 60 61 CONECT 18 62 63 CONECT 19 20 64 CONECT 20 21 21 65 CONECT 21 22 CONECT 22 23 66 67 CONECT 23 24 36 CONECT 24 25 68 69 CONECT 25 26 70 71 CONECT 26 27 72 73 CONECT 27 28 74 CONECT 28 29 75 76 CONECT 29 30 77 78 CONECT 30 31 79 CONECT 31 32 80 81 CONECT 32 33 82 83 CONECT 33 34 84 85 CONECT 34 35 86 CONECT 35 36 87 88 CONECT 36 89 90 END