COMPND HMDB0012350 HETATM 1 C1 UNL 1 -12.216 5.169 0.396 1.00 0.00 C HETATM 2 C2 UNL 1 -12.212 5.461 -1.097 1.00 0.00 C HETATM 3 C3 UNL 1 -11.095 4.763 -1.799 1.00 0.00 C HETATM 4 C4 UNL 1 -11.185 3.296 -1.843 1.00 0.00 C HETATM 5 C5 UNL 1 -11.329 2.560 -0.582 1.00 0.00 C HETATM 6 C6 UNL 1 -10.454 1.777 -0.041 1.00 0.00 C HETATM 7 C7 UNL 1 -9.116 1.460 -0.622 1.00 0.00 C HETATM 8 C8 UNL 1 -8.140 2.069 0.435 1.00 0.00 C HETATM 9 C9 UNL 1 -8.158 1.358 1.700 1.00 0.00 C HETATM 10 C10 UNL 1 -7.297 0.131 1.789 1.00 0.00 C HETATM 11 C11 UNL 1 -5.871 0.511 2.013 1.00 0.00 C HETATM 12 C12 UNL 1 -5.153 1.272 1.028 1.00 0.00 C HETATM 13 C13 UNL 1 -4.778 0.689 -0.270 1.00 0.00 C HETATM 14 C14 UNL 1 -3.693 -0.341 0.026 1.00 0.00 C HETATM 15 O1 UNL 1 -3.473 -0.690 1.232 1.00 0.00 O HETATM 16 O2 UNL 1 -2.959 -0.878 -0.881 1.00 0.00 O HETATM 17 C15 UNL 1 -2.030 -1.600 -1.504 1.00 0.00 C HETATM 18 C16 UNL 1 -1.234 -2.429 -0.615 1.00 0.00 C HETATM 19 C17 UNL 1 -1.886 -3.783 -0.203 1.00 0.00 C HETATM 20 O3 UNL 1 -2.205 -4.437 -1.430 1.00 0.00 O HETATM 21 P1 UNL 1 -1.607 -6.004 -1.335 1.00 0.00 P HETATM 22 O4 UNL 1 -1.103 -6.408 -2.770 1.00 0.00 O HETATM 23 O5 UNL 1 -0.140 -5.790 -0.389 1.00 0.00 O HETATM 24 O6 UNL 1 -2.436 -7.249 -0.722 1.00 0.00 O HETATM 25 C18 UNL 1 -1.598 -8.020 0.157 1.00 0.00 C HETATM 26 C19 UNL 1 -2.482 -9.190 0.534 1.00 0.00 C HETATM 27 N1 UNL 1 -1.779 -10.065 1.447 1.00 0.00 N HETATM 28 C20 UNL 1 -2.834 -9.992 -0.687 1.00 0.00 C HETATM 29 O7 UNL 1 -2.720 -9.059 -1.737 1.00 0.00 O HETATM 30 O8 UNL 1 -3.157 -11.149 -0.951 1.00 0.00 O HETATM 31 O9 UNL 1 -0.596 -1.839 0.396 1.00 0.00 O HETATM 32 C21 UNL 1 0.430 -1.901 1.202 1.00 0.00 C HETATM 33 O10 UNL 1 1.189 -2.943 1.164 1.00 0.00 O HETATM 34 C22 UNL 1 0.713 -0.728 2.132 1.00 0.00 C HETATM 35 C23 UNL 1 1.259 0.367 1.143 1.00 0.00 C HETATM 36 C24 UNL 1 2.445 -0.232 0.424 1.00 0.00 C HETATM 37 C25 UNL 1 3.541 -0.684 1.307 1.00 0.00 C HETATM 38 C26 UNL 1 4.702 -0.266 1.195 1.00 0.00 C HETATM 39 C27 UNL 1 5.253 0.723 0.255 1.00 0.00 C HETATM 40 C28 UNL 1 5.773 1.776 1.229 1.00 0.00 C HETATM 41 C29 UNL 1 6.978 2.055 1.261 1.00 0.00 C HETATM 42 C30 UNL 1 8.111 1.597 0.498 1.00 0.00 C HETATM 43 C31 UNL 1 8.664 2.921 -0.061 1.00 0.00 C HETATM 44 C32 UNL 1 8.826 2.989 -1.390 1.00 0.00 C HETATM 45 C33 UNL 1 8.611 2.033 -2.392 1.00 0.00 C HETATM 46 C34 UNL 1 9.882 1.617 -3.115 1.00 0.00 C HETATM 47 C35 UNL 1 11.059 1.999 -2.858 1.00 0.00 C HETATM 48 C36 UNL 1 11.618 2.879 -1.867 1.00 0.00 C HETATM 49 C37 UNL 1 12.622 2.094 -1.005 1.00 0.00 C HETATM 50 C38 UNL 1 13.150 2.951 0.130 1.00 0.00 C HETATM 51 C39 UNL 1 12.043 3.353 1.076 1.00 0.00 C HETATM 52 C40 UNL 1 12.641 4.210 2.166 1.00 0.00 C HETATM 53 H1 UNL 1 -11.291 4.633 0.691 1.00 0.00 H HETATM 54 H2 UNL 1 -13.147 4.703 0.729 1.00 0.00 H HETATM 55 H3 UNL 1 -12.134 6.151 0.943 1.00 0.00 H HETATM 56 H4 UNL 1 -13.214 5.122 -1.483 1.00 0.00 H HETATM 57 H5 UNL 1 -12.105 6.554 -1.243 1.00 0.00 H HETATM 58 H6 UNL 1 -11.060 5.128 -2.859 1.00 0.00 H HETATM 59 H7 UNL 1 -10.136 5.139 -1.365 1.00 0.00 H HETATM 60 H8 UNL 1 -12.132 3.058 -2.441 1.00 0.00 H HETATM 61 H9 UNL 1 -10.392 2.844 -2.520 1.00 0.00 H HETATM 62 H10 UNL 1 -12.308 2.632 -0.015 1.00 0.00 H HETATM 63 H11 UNL 1 -10.690 1.292 0.925 1.00 0.00 H HETATM 64 H12 UNL 1 -8.905 1.844 -1.597 1.00 0.00 H HETATM 65 H13 UNL 1 -8.992 0.356 -0.514 1.00 0.00 H HETATM 66 H14 UNL 1 -8.508 3.104 0.588 1.00 0.00 H HETATM 67 H15 UNL 1 -7.176 2.105 -0.128 1.00 0.00 H HETATM 68 H16 UNL 1 -7.849 2.087 2.508 1.00 0.00 H HETATM 69 H17 UNL 1 -9.222 1.080 1.985 1.00 0.00 H HETATM 70 H18 UNL 1 -7.392 -0.514 0.887 1.00 0.00 H HETATM 71 H19 UNL 1 -7.643 -0.428 2.704 1.00 0.00 H HETATM 72 H20 UNL 1 -5.342 -0.455 2.307 1.00 0.00 H HETATM 73 H21 UNL 1 -5.837 1.077 3.038 1.00 0.00 H HETATM 74 H22 UNL 1 -4.079 1.436 1.566 1.00 0.00 H HETATM 75 H23 UNL 1 -5.409 2.363 0.969 1.00 0.00 H HETATM 76 H24 UNL 1 -5.540 0.216 -0.880 1.00 0.00 H HETATM 77 H25 UNL 1 -4.207 1.483 -0.841 1.00 0.00 H HETATM 78 H26 UNL 1 -1.267 -0.929 -2.073 1.00 0.00 H HETATM 79 H27 UNL 1 -2.479 -2.173 -2.356 1.00 0.00 H HETATM 80 H28 UNL 1 -0.378 -2.966 -1.261 1.00 0.00 H HETATM 81 H29 UNL 1 -1.374 -4.340 0.531 1.00 0.00 H HETATM 82 H30 UNL 1 -2.911 -3.466 0.180 1.00 0.00 H HETATM 83 H31 UNL 1 0.634 -5.845 -0.956 1.00 0.00 H HETATM 84 H32 UNL 1 -0.716 -8.321 -0.413 1.00 0.00 H HETATM 85 H33 UNL 1 -1.404 -7.330 0.990 1.00 0.00 H HETATM 86 H34 UNL 1 -3.377 -8.834 1.072 1.00 0.00 H HETATM 87 H35 UNL 1 -0.874 -10.375 1.066 1.00 0.00 H HETATM 88 H36 UNL 1 -2.418 -10.807 1.737 1.00 0.00 H HETATM 89 H37 UNL 1 -2.988 -11.844 -1.673 1.00 0.00 H HETATM 90 H38 UNL 1 1.424 -0.916 2.892 1.00 0.00 H HETATM 91 H39 UNL 1 -0.238 -0.357 2.484 1.00 0.00 H HETATM 92 H40 UNL 1 0.457 0.487 0.390 1.00 0.00 H HETATM 93 H41 UNL 1 1.535 1.232 1.704 1.00 0.00 H HETATM 94 H42 UNL 1 2.030 -1.198 -0.018 1.00 0.00 H HETATM 95 H43 UNL 1 2.705 0.398 -0.417 1.00 0.00 H HETATM 96 H44 UNL 1 3.226 -1.409 2.076 1.00 0.00 H HETATM 97 H45 UNL 1 5.480 -0.701 1.902 1.00 0.00 H HETATM 98 H46 UNL 1 4.532 1.126 -0.447 1.00 0.00 H HETATM 99 H47 UNL 1 6.084 0.285 -0.312 1.00 0.00 H HETATM 100 H48 UNL 1 4.972 2.235 1.839 1.00 0.00 H HETATM 101 H49 UNL 1 7.252 2.827 2.078 1.00 0.00 H HETATM 102 H50 UNL 1 8.911 1.228 1.151 1.00 0.00 H HETATM 103 H51 UNL 1 7.945 0.866 -0.267 1.00 0.00 H HETATM 104 H52 UNL 1 8.894 3.665 0.622 1.00 0.00 H HETATM 105 H53 UNL 1 9.100 4.063 -1.689 1.00 0.00 H HETATM 106 H54 UNL 1 8.027 1.101 -2.151 1.00 0.00 H HETATM 107 H55 UNL 1 7.974 2.489 -3.242 1.00 0.00 H HETATM 108 H56 UNL 1 9.716 0.898 -3.974 1.00 0.00 H HETATM 109 H57 UNL 1 11.862 1.531 -3.583 1.00 0.00 H HETATM 110 H58 UNL 1 11.053 3.550 -1.278 1.00 0.00 H HETATM 111 H59 UNL 1 12.340 3.578 -2.462 1.00 0.00 H HETATM 112 H60 UNL 1 12.177 1.151 -0.668 1.00 0.00 H HETATM 113 H61 UNL 1 13.475 1.859 -1.665 1.00 0.00 H HETATM 114 H62 UNL 1 13.879 2.360 0.703 1.00 0.00 H HETATM 115 H63 UNL 1 13.621 3.865 -0.230 1.00 0.00 H HETATM 116 H64 UNL 1 11.657 2.434 1.610 1.00 0.00 H HETATM 117 H65 UNL 1 11.239 3.921 0.612 1.00 0.00 H HETATM 118 H66 UNL 1 11.849 4.800 2.690 1.00 0.00 H HETATM 119 H67 UNL 1 13.103 3.549 2.923 1.00 0.00 H HETATM 120 H68 UNL 1 13.408 4.900 1.760 1.00 0.00 H CONECT 1 2 53 54 55 CONECT 2 3 56 57 CONECT 3 4 58 59 CONECT 4 5 60 61 CONECT 5 6 6 62 CONECT 6 7 63 CONECT 7 8 64 65 CONECT 8 9 66 67 CONECT 9 10 68 69 CONECT 10 11 70 71 CONECT 11 12 72 73 CONECT 12 13 74 75 CONECT 13 14 76 77 CONECT 14 15 15 16 CONECT 16 17 CONECT 17 18 78 79 CONECT 18 19 31 80 CONECT 19 20 81 82 CONECT 20 21 CONECT 21 22 22 23 24 CONECT 23 83 CONECT 24 25 CONECT 25 26 84 85 CONECT 26 27 28 86 CONECT 27 87 88 CONECT 28 29 29 30 CONECT 30 89 CONECT 31 32 CONECT 32 33 33 34 CONECT 34 35 90 91 CONECT 35 36 92 93 CONECT 36 37 94 95 CONECT 37 38 38 96 CONECT 38 39 97 CONECT 39 40 98 99 CONECT 40 41 41 100 CONECT 41 42 101 CONECT 42 43 102 103 CONECT 43 44 44 104 CONECT 44 45 105 CONECT 45 46 106 107 CONECT 46 47 47 108 CONECT 47 48 109 CONECT 48 49 110 111 CONECT 49 50 112 113 CONECT 50 51 114 115 CONECT 51 52 116 117 CONECT 52 118 119 120 END