COMPND HMDB0035189 HETATM 1 C1 UNL 1 13.462 2.660 -1.919 1.00 0.00 C HETATM 2 O1 UNL 1 12.411 1.719 -2.189 1.00 0.00 O HETATM 3 C2 UNL 1 11.990 0.885 -1.171 1.00 0.00 C HETATM 4 O2 UNL 1 12.559 1.002 -0.052 1.00 0.00 O HETATM 5 C3 UNL 1 10.905 -0.141 -1.323 1.00 0.00 C HETATM 6 N1 UNL 1 10.741 -0.776 -0.060 1.00 0.00 N HETATM 7 C4 UNL 1 9.734 -1.782 0.004 1.00 0.00 C HETATM 8 C5 UNL 1 8.387 -1.208 -0.071 1.00 0.00 C HETATM 9 O3 UNL 1 8.162 -0.179 -0.660 1.00 0.00 O HETATM 10 C6 UNL 1 7.238 -1.935 0.625 1.00 0.00 C HETATM 11 C7 UNL 1 7.167 -1.392 2.058 1.00 0.00 C HETATM 12 O4 UNL 1 8.335 -1.608 2.752 1.00 0.00 O HETATM 13 C8 UNL 1 6.754 0.050 2.057 1.00 0.00 C HETATM 14 C9 UNL 1 5.416 0.255 1.503 1.00 0.00 C HETATM 15 O5 UNL 1 5.168 1.393 0.964 1.00 0.00 O HETATM 16 O6 UNL 1 4.379 -0.668 1.514 1.00 0.00 O HETATM 17 C10 UNL 1 3.110 -0.311 0.966 1.00 0.00 C HETATM 18 C11 UNL 1 2.183 -0.157 2.188 1.00 0.00 C HETATM 19 O7 UNL 1 2.684 0.955 2.866 1.00 0.00 O HETATM 20 C12 UNL 1 0.792 0.135 1.775 1.00 0.00 C HETATM 21 C13 UNL 1 0.206 -0.942 0.880 1.00 0.00 C HETATM 22 C14 UNL 1 -0.184 -2.101 1.802 1.00 0.00 C HETATM 23 C15 UNL 1 -1.088 -0.377 0.415 1.00 0.00 C HETATM 24 C16 UNL 1 -1.387 -0.035 -0.804 1.00 0.00 C HETATM 25 C17 UNL 1 -0.557 -0.606 -1.901 1.00 0.00 C HETATM 26 C18 UNL 1 0.905 -0.648 -1.503 1.00 0.00 C HETATM 27 C19 UNL 1 1.121 -1.366 -0.203 1.00 0.00 C HETATM 28 C20 UNL 1 2.582 -1.369 0.093 1.00 0.00 C HETATM 29 C21 UNL 1 3.057 -2.722 0.620 1.00 0.00 C HETATM 30 C22 UNL 1 3.293 -1.256 -1.270 1.00 0.00 C HETATM 31 C23 UNL 1 -2.483 0.883 -1.195 1.00 0.00 C HETATM 32 C24 UNL 1 -1.835 2.233 -1.478 1.00 0.00 C HETATM 33 C25 UNL 1 -3.139 0.456 -2.469 1.00 0.00 C HETATM 34 C26 UNL 1 -4.587 0.252 -2.127 1.00 0.00 C HETATM 35 C27 UNL 1 -4.762 1.180 -0.949 1.00 0.00 C HETATM 36 C28 UNL 1 -6.131 1.125 -0.455 1.00 0.00 C HETATM 37 C29 UNL 1 -6.430 2.003 0.730 1.00 0.00 C HETATM 38 O8 UNL 1 -6.212 3.356 0.479 1.00 0.00 O HETATM 39 C30 UNL 1 -6.729 -0.246 -0.252 1.00 0.00 C HETATM 40 C31 UNL 1 -8.162 -0.199 0.244 1.00 0.00 C HETATM 41 C32 UNL 1 -9.087 0.486 -0.737 1.00 0.00 C HETATM 42 O9 UNL 1 -9.080 -0.225 -1.966 1.00 0.00 O HETATM 43 C33 UNL 1 -10.509 0.509 -0.254 1.00 0.00 C HETATM 44 C34 UNL 1 -11.086 -0.826 0.073 1.00 0.00 C HETATM 45 C35 UNL 1 -10.650 1.387 0.993 1.00 0.00 C HETATM 46 O10 UNL 1 -11.350 1.129 -1.208 1.00 0.00 O HETATM 47 C36 UNL 1 -3.574 0.975 -0.136 1.00 0.00 C HETATM 48 C37 UNL 1 -3.246 2.207 0.686 1.00 0.00 C HETATM 49 C38 UNL 1 -3.470 -0.208 0.746 1.00 0.00 C HETATM 50 O11 UNL 1 -3.508 -1.422 0.057 1.00 0.00 O HETATM 51 C39 UNL 1 -2.138 -0.188 1.467 1.00 0.00 C HETATM 52 H1 UNL 1 13.151 3.295 -1.042 1.00 0.00 H HETATM 53 H2 UNL 1 13.615 3.326 -2.765 1.00 0.00 H HETATM 54 H3 UNL 1 14.368 2.060 -1.665 1.00 0.00 H HETATM 55 H4 UNL 1 11.286 -0.933 -2.039 1.00 0.00 H HETATM 56 H5 UNL 1 10.021 0.305 -1.770 1.00 0.00 H HETATM 57 H6 UNL 1 10.566 -0.004 0.651 1.00 0.00 H HETATM 58 H7 UNL 1 9.875 -2.404 0.924 1.00 0.00 H HETATM 59 H8 UNL 1 9.893 -2.525 -0.834 1.00 0.00 H HETATM 60 H9 UNL 1 6.306 -1.639 0.148 1.00 0.00 H HETATM 61 H10 UNL 1 7.452 -2.998 0.639 1.00 0.00 H HETATM 62 H11 UNL 1 6.390 -2.028 2.553 1.00 0.00 H HETATM 63 H12 UNL 1 8.764 -0.710 2.903 1.00 0.00 H HETATM 64 H13 UNL 1 7.511 0.681 1.493 1.00 0.00 H HETATM 65 H14 UNL 1 6.764 0.476 3.099 1.00 0.00 H HETATM 66 H15 UNL 1 3.165 0.684 0.528 1.00 0.00 H HETATM 67 H16 UNL 1 2.236 -1.008 2.866 1.00 0.00 H HETATM 68 H17 UNL 1 2.761 1.741 2.252 1.00 0.00 H HETATM 69 H18 UNL 1 0.147 0.206 2.657 1.00 0.00 H HETATM 70 H19 UNL 1 0.735 1.090 1.200 1.00 0.00 H HETATM 71 H20 UNL 1 -0.346 -1.742 2.841 1.00 0.00 H HETATM 72 H21 UNL 1 -1.090 -2.635 1.448 1.00 0.00 H HETATM 73 H22 UNL 1 0.613 -2.867 1.859 1.00 0.00 H HETATM 74 H23 UNL 1 -0.605 -0.005 -2.829 1.00 0.00 H HETATM 75 H24 UNL 1 -0.910 -1.616 -2.126 1.00 0.00 H HETATM 76 H25 UNL 1 1.408 -1.196 -2.322 1.00 0.00 H HETATM 77 H26 UNL 1 1.279 0.393 -1.457 1.00 0.00 H HETATM 78 H27 UNL 1 0.865 -2.458 -0.434 1.00 0.00 H HETATM 79 H28 UNL 1 4.126 -2.809 0.342 1.00 0.00 H HETATM 80 H29 UNL 1 3.064 -2.717 1.746 1.00 0.00 H HETATM 81 H30 UNL 1 2.528 -3.569 0.177 1.00 0.00 H HETATM 82 H31 UNL 1 4.376 -1.302 -1.041 1.00 0.00 H HETATM 83 H32 UNL 1 3.100 -2.166 -1.884 1.00 0.00 H HETATM 84 H33 UNL 1 3.125 -0.306 -1.766 1.00 0.00 H HETATM 85 H34 UNL 1 -0.980 2.447 -0.818 1.00 0.00 H HETATM 86 H35 UNL 1 -2.550 3.036 -1.621 1.00 0.00 H HETATM 87 H36 UNL 1 -1.357 2.090 -2.496 1.00 0.00 H HETATM 88 H37 UNL 1 -2.753 -0.513 -2.856 1.00 0.00 H HETATM 89 H38 UNL 1 -2.996 1.178 -3.303 1.00 0.00 H HETATM 90 H39 UNL 1 -5.226 0.545 -2.987 1.00 0.00 H HETATM 91 H40 UNL 1 -4.720 -0.806 -1.861 1.00 0.00 H HETATM 92 H41 UNL 1 -4.643 2.213 -1.420 1.00 0.00 H HETATM 93 H42 UNL 1 -6.780 1.572 -1.276 1.00 0.00 H HETATM 94 H43 UNL 1 -5.958 1.651 1.664 1.00 0.00 H HETATM 95 H44 UNL 1 -7.522 1.931 0.927 1.00 0.00 H HETATM 96 H45 UNL 1 -6.491 3.528 -0.450 1.00 0.00 H HETATM 97 H46 UNL 1 -6.782 -0.823 -1.202 1.00 0.00 H HETATM 98 H47 UNL 1 -6.187 -0.888 0.451 1.00 0.00 H HETATM 99 H48 UNL 1 -8.285 0.098 1.277 1.00 0.00 H HETATM 100 H49 UNL 1 -8.488 -1.286 0.216 1.00 0.00 H HETATM 101 H50 UNL 1 -8.798 1.506 -1.014 1.00 0.00 H HETATM 102 H51 UNL 1 -9.081 -1.188 -1.741 1.00 0.00 H HETATM 103 H52 UNL 1 -11.116 -1.025 1.187 1.00 0.00 H HETATM 104 H53 UNL 1 -10.652 -1.653 -0.502 1.00 0.00 H HETATM 105 H54 UNL 1 -12.183 -0.813 -0.203 1.00 0.00 H HETATM 106 H55 UNL 1 -10.237 2.412 0.819 1.00 0.00 H HETATM 107 H56 UNL 1 -10.076 0.904 1.812 1.00 0.00 H HETATM 108 H57 UNL 1 -11.710 1.460 1.280 1.00 0.00 H HETATM 109 H58 UNL 1 -11.398 0.564 -2.004 1.00 0.00 H HETATM 110 H59 UNL 1 -3.632 2.148 1.732 1.00 0.00 H HETATM 111 H60 UNL 1 -3.513 3.153 0.168 1.00 0.00 H HETATM 112 H61 UNL 1 -2.130 2.308 0.840 1.00 0.00 H HETATM 113 H62 UNL 1 -4.215 -0.232 1.569 1.00 0.00 H HETATM 114 H63 UNL 1 -3.313 -2.151 0.690 1.00 0.00 H HETATM 115 H64 UNL 1 -2.159 -1.041 2.178 1.00 0.00 H HETATM 116 H65 UNL 1 -1.970 0.713 2.079 1.00 0.00 H CONECT 1 2 52 53 54 CONECT 2 3 CONECT 3 4 4 5 CONECT 5 6 55 56 CONECT 6 7 57 CONECT 7 8 58 59 CONECT 8 9 9 10 CONECT 10 11 60 61 CONECT 11 12 13 62 CONECT 12 63 CONECT 13 14 64 65 CONECT 14 15 15 16 CONECT 16 17 CONECT 17 18 28 66 CONECT 18 19 20 67 CONECT 19 68 CONECT 20 21 69 70 CONECT 21 22 23 27 CONECT 22 71 72 73 CONECT 23 24 24 51 CONECT 24 25 31 CONECT 25 26 74 75 CONECT 26 27 76 77 CONECT 27 28 78 CONECT 28 29 30 CONECT 29 79 80 81 CONECT 30 82 83 84 CONECT 31 32 33 47 CONECT 32 85 86 87 CONECT 33 34 88 89 CONECT 34 35 90 91 CONECT 35 36 47 92 CONECT 36 37 39 93 CONECT 37 38 94 95 CONECT 38 96 CONECT 39 40 97 98 CONECT 40 41 99 100 CONECT 41 42 43 101 CONECT 42 102 CONECT 43 44 45 46 CONECT 44 103 104 105 CONECT 45 106 107 108 CONECT 46 109 CONECT 47 48 49 CONECT 48 110 111 112 CONECT 49 50 51 113 CONECT 50 114 CONECT 51 115 116 END