COMPND HMDB0094245 HETATM 1 C1 UNL 1 14.047 -2.560 -0.745 1.00 0.00 C HETATM 2 C2 UNL 1 12.892 -1.647 -0.358 1.00 0.00 C HETATM 3 C3 UNL 1 12.749 -0.495 -1.290 1.00 0.00 C HETATM 4 C4 UNL 1 12.502 -1.051 -2.705 1.00 0.00 C HETATM 5 C5 UNL 1 11.449 0.276 -0.984 1.00 0.00 C HETATM 6 C6 UNL 1 11.482 0.785 0.392 1.00 0.00 C HETATM 7 C7 UNL 1 10.397 1.621 0.907 1.00 0.00 C HETATM 8 C8 UNL 1 9.012 1.203 1.031 1.00 0.00 C HETATM 9 C9 UNL 1 8.293 0.864 -0.221 1.00 0.00 C HETATM 10 C10 UNL 1 6.801 0.517 0.134 1.00 0.00 C HETATM 11 C11 UNL 1 6.142 0.211 -1.187 1.00 0.00 C HETATM 12 C12 UNL 1 4.684 -0.158 -0.967 1.00 0.00 C HETATM 13 C13 UNL 1 3.969 0.982 -0.308 1.00 0.00 C HETATM 14 C14 UNL 1 2.513 0.582 -0.081 1.00 0.00 C HETATM 15 C15 UNL 1 1.747 0.291 -1.306 1.00 0.00 C HETATM 16 C16 UNL 1 0.321 -0.067 -1.032 1.00 0.00 C HETATM 17 C17 UNL 1 0.056 -1.337 -0.365 1.00 0.00 C HETATM 18 C18 UNL 1 0.548 -1.732 0.932 1.00 0.00 C HETATM 19 C19 UNL 1 0.265 -1.057 2.200 1.00 0.00 C HETATM 20 C20 UNL 1 -1.101 -1.132 2.716 1.00 0.00 C HETATM 21 C21 UNL 1 -2.184 -0.523 1.972 1.00 0.00 C HETATM 22 O1 UNL 1 -3.418 -0.888 2.285 1.00 0.00 O HETATM 23 O2 UNL 1 -2.174 0.404 0.967 1.00 0.00 O HETATM 24 C22 UNL 1 -3.285 0.962 0.357 1.00 0.00 C HETATM 25 C23 UNL 1 -3.900 2.065 1.126 1.00 0.00 C HETATM 26 C24 UNL 1 -4.005 2.010 2.596 1.00 0.00 C HETATM 27 O3 UNL 1 -2.803 1.792 3.275 1.00 0.00 O HETATM 28 O4 UNL 1 -5.145 2.366 0.490 1.00 0.00 O HETATM 29 C25 UNL 1 -5.445 3.503 -0.196 1.00 0.00 C HETATM 30 O5 UNL 1 -4.607 4.415 -0.341 1.00 0.00 O HETATM 31 C26 UNL 1 -6.803 3.684 -0.798 1.00 0.00 C HETATM 32 C27 UNL 1 -7.676 2.635 -0.126 1.00 0.00 C HETATM 33 C28 UNL 1 -9.065 2.722 -0.661 1.00 0.00 C HETATM 34 C29 UNL 1 -9.955 1.697 0.023 1.00 0.00 C HETATM 35 C30 UNL 1 -9.491 0.283 -0.169 1.00 0.00 C HETATM 36 C31 UNL 1 -10.471 -0.603 0.597 1.00 0.00 C HETATM 37 C32 UNL 1 -10.100 -2.048 0.492 1.00 0.00 C HETATM 38 C33 UNL 1 -10.113 -2.526 -0.935 1.00 0.00 C HETATM 39 C34 UNL 1 -11.516 -2.351 -1.499 1.00 0.00 C HETATM 40 C35 UNL 1 -12.491 -3.175 -0.655 1.00 0.00 C HETATM 41 C36 UNL 1 -11.546 -2.953 -2.877 1.00 0.00 C HETATM 42 H1 UNL 1 13.824 -3.181 -1.614 1.00 0.00 H HETATM 43 H2 UNL 1 14.956 -1.951 -0.824 1.00 0.00 H HETATM 44 H3 UNL 1 14.160 -3.255 0.138 1.00 0.00 H HETATM 45 H4 UNL 1 11.971 -2.243 -0.274 1.00 0.00 H HETATM 46 H5 UNL 1 13.170 -1.248 0.657 1.00 0.00 H HETATM 47 H6 UNL 1 13.614 0.161 -1.351 1.00 0.00 H HETATM 48 H7 UNL 1 11.445 -1.361 -2.755 1.00 0.00 H HETATM 49 H8 UNL 1 12.583 -0.152 -3.387 1.00 0.00 H HETATM 50 H9 UNL 1 13.201 -1.835 -2.983 1.00 0.00 H HETATM 51 H10 UNL 1 11.487 1.147 -1.685 1.00 0.00 H HETATM 52 H11 UNL 1 10.669 -0.454 -1.245 1.00 0.00 H HETATM 53 H12 UNL 1 11.734 -0.040 1.150 1.00 0.00 H HETATM 54 H13 UNL 1 12.435 1.418 0.469 1.00 0.00 H HETATM 55 H14 UNL 1 10.736 1.996 1.950 1.00 0.00 H HETATM 56 H15 UNL 1 10.371 2.634 0.335 1.00 0.00 H HETATM 57 H16 UNL 1 8.838 0.425 1.837 1.00 0.00 H HETATM 58 H17 UNL 1 8.438 2.093 1.474 1.00 0.00 H HETATM 59 H18 UNL 1 8.206 1.752 -0.876 1.00 0.00 H HETATM 60 H19 UNL 1 8.604 -0.061 -0.736 1.00 0.00 H HETATM 61 H20 UNL 1 6.391 1.393 0.652 1.00 0.00 H HETATM 62 H21 UNL 1 6.873 -0.391 0.752 1.00 0.00 H HETATM 63 H22 UNL 1 6.595 -0.688 -1.673 1.00 0.00 H HETATM 64 H23 UNL 1 6.228 1.065 -1.859 1.00 0.00 H HETATM 65 H24 UNL 1 4.223 -0.471 -1.931 1.00 0.00 H HETATM 66 H25 UNL 1 4.608 -1.053 -0.303 1.00 0.00 H HETATM 67 H26 UNL 1 4.044 1.886 -0.931 1.00 0.00 H HETATM 68 H27 UNL 1 4.455 1.152 0.693 1.00 0.00 H HETATM 69 H28 UNL 1 2.456 -0.231 0.645 1.00 0.00 H HETATM 70 H29 UNL 1 1.986 1.468 0.419 1.00 0.00 H HETATM 71 H30 UNL 1 2.245 -0.581 -1.854 1.00 0.00 H HETATM 72 H31 UNL 1 1.828 1.178 -1.989 1.00 0.00 H HETATM 73 H32 UNL 1 -0.147 0.830 -0.539 1.00 0.00 H HETATM 74 H33 UNL 1 -0.174 -0.111 -2.076 1.00 0.00 H HETATM 75 H34 UNL 1 -1.079 -1.572 -0.469 1.00 0.00 H HETATM 76 H35 UNL 1 0.428 -2.189 -1.093 1.00 0.00 H HETATM 77 H36 UNL 1 0.024 -2.831 1.053 1.00 0.00 H HETATM 78 H37 UNL 1 1.610 -2.158 0.910 1.00 0.00 H HETATM 79 H38 UNL 1 0.522 0.063 2.148 1.00 0.00 H HETATM 80 H39 UNL 1 0.947 -1.496 3.007 1.00 0.00 H HETATM 81 H40 UNL 1 -1.341 -2.253 2.799 1.00 0.00 H HETATM 82 H41 UNL 1 -1.087 -0.747 3.800 1.00 0.00 H HETATM 83 H42 UNL 1 -2.906 1.418 -0.618 1.00 0.00 H HETATM 84 H43 UNL 1 -4.027 0.194 0.013 1.00 0.00 H HETATM 85 H44 UNL 1 -3.299 3.039 0.914 1.00 0.00 H HETATM 86 H45 UNL 1 -4.392 3.031 2.940 1.00 0.00 H HETATM 87 H46 UNL 1 -4.749 1.285 2.991 1.00 0.00 H HETATM 88 H47 UNL 1 -2.880 2.233 4.157 1.00 0.00 H HETATM 89 H48 UNL 1 -7.167 4.698 -0.553 1.00 0.00 H HETATM 90 H49 UNL 1 -6.708 3.526 -1.870 1.00 0.00 H HETATM 91 H50 UNL 1 -7.720 2.876 0.979 1.00 0.00 H HETATM 92 H51 UNL 1 -7.233 1.637 -0.181 1.00 0.00 H HETATM 93 H52 UNL 1 -9.136 2.557 -1.746 1.00 0.00 H HETATM 94 H53 UNL 1 -9.526 3.707 -0.450 1.00 0.00 H HETATM 95 H54 UNL 1 -9.998 1.969 1.096 1.00 0.00 H HETATM 96 H55 UNL 1 -10.959 1.796 -0.405 1.00 0.00 H HETATM 97 H56 UNL 1 -9.596 0.003 -1.254 1.00 0.00 H HETATM 98 H57 UNL 1 -8.465 0.074 0.125 1.00 0.00 H HETATM 99 H58 UNL 1 -11.517 -0.404 0.296 1.00 0.00 H HETATM 100 H59 UNL 1 -10.447 -0.319 1.692 1.00 0.00 H HETATM 101 H60 UNL 1 -9.074 -2.184 0.913 1.00 0.00 H HETATM 102 H61 UNL 1 -10.832 -2.680 1.046 1.00 0.00 H HETATM 103 H62 UNL 1 -9.866 -3.601 -0.950 1.00 0.00 H HETATM 104 H63 UNL 1 -9.359 -1.985 -1.524 1.00 0.00 H HETATM 105 H64 UNL 1 -11.871 -1.316 -1.480 1.00 0.00 H HETATM 106 H65 UNL 1 -13.442 -3.237 -1.204 1.00 0.00 H HETATM 107 H66 UNL 1 -12.058 -4.164 -0.417 1.00 0.00 H HETATM 108 H67 UNL 1 -12.726 -2.592 0.281 1.00 0.00 H HETATM 109 H68 UNL 1 -10.727 -3.666 -2.971 1.00 0.00 H HETATM 110 H69 UNL 1 -11.437 -2.126 -3.632 1.00 0.00 H HETATM 111 H70 UNL 1 -12.533 -3.441 -3.058 1.00 0.00 H CONECT 1 2 42 43 44 CONECT 2 3 45 46 CONECT 3 4 5 47 CONECT 4 48 49 50 CONECT 5 6 51 52 CONECT 6 7 53 54 CONECT 7 8 55 56 CONECT 8 9 57 58 CONECT 9 10 59 60 CONECT 10 11 61 62 CONECT 11 12 63 64 CONECT 12 13 65 66 CONECT 13 14 67 68 CONECT 14 15 69 70 CONECT 15 16 71 72 CONECT 16 17 73 74 CONECT 17 18 75 76 CONECT 18 19 77 78 CONECT 19 20 79 80 CONECT 20 21 81 82 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 83 84 CONECT 25 26 28 85 CONECT 26 27 86 87 CONECT 27 88 CONECT 28 29 CONECT 29 30 30 31 CONECT 31 32 89 90 CONECT 32 33 91 92 CONECT 33 34 93 94 CONECT 34 35 95 96 CONECT 35 36 97 98 CONECT 36 37 99 100 CONECT 37 38 101 102 CONECT 38 39 103 104 CONECT 39 40 41 105 CONECT 40 106 107 108 CONECT 41 109 110 111 END