COMPND HMDB0012253 HETATM 1 O1 UNL 1 12.585 -1.852 -3.399 1.00 0.00 O HETATM 2 C1 UNL 1 12.955 -0.898 -2.447 1.00 0.00 C HETATM 3 C2 UNL 1 11.688 -0.224 -1.904 1.00 0.00 C HETATM 4 O2 UNL 1 10.875 -1.156 -1.331 1.00 0.00 O HETATM 5 C3 UNL 1 10.447 -0.873 -0.039 1.00 0.00 C HETATM 6 O3 UNL 1 9.483 0.150 -0.075 1.00 0.00 O HETATM 7 C4 UNL 1 8.298 -0.356 0.359 1.00 0.00 C HETATM 8 C5 UNL 1 7.131 -0.213 -0.597 1.00 0.00 C HETATM 9 C6 UNL 1 7.439 -0.660 -1.999 1.00 0.00 C HETATM 10 O4 UNL 1 8.410 0.064 -2.642 1.00 0.00 O HETATM 11 O5 UNL 1 6.109 -1.039 -0.129 1.00 0.00 O HETATM 12 C7 UNL 1 5.584 -0.606 1.104 1.00 0.00 C HETATM 13 O6 UNL 1 5.041 0.654 0.919 1.00 0.00 O HETATM 14 C8 UNL 1 3.674 0.682 1.016 1.00 0.00 C HETATM 15 C9 UNL 1 2.992 1.184 -0.237 1.00 0.00 C HETATM 16 C10 UNL 1 2.673 0.062 -1.205 1.00 0.00 C HETATM 17 O7 UNL 1 2.064 0.668 -2.315 1.00 0.00 O HETATM 18 O8 UNL 1 1.820 1.809 0.104 1.00 0.00 O HETATM 19 C11 UNL 1 1.085 1.112 1.068 1.00 0.00 C HETATM 20 O9 UNL 1 -0.181 1.679 1.113 1.00 0.00 O HETATM 21 C12 UNL 1 -1.137 0.720 0.775 1.00 0.00 C HETATM 22 C13 UNL 1 -1.925 1.148 -0.412 1.00 0.00 C HETATM 23 C14 UNL 1 -1.875 0.104 -1.539 1.00 0.00 C HETATM 24 O10 UNL 1 -2.648 -1.004 -1.280 1.00 0.00 O HETATM 25 O11 UNL 1 -3.184 1.627 -0.181 1.00 0.00 O HETATM 26 C15 UNL 1 -3.939 0.910 0.748 1.00 0.00 C HETATM 27 O12 UNL 1 -5.221 1.434 0.729 1.00 0.00 O HETATM 28 C16 UNL 1 -6.103 0.455 0.292 1.00 0.00 C HETATM 29 C17 UNL 1 -6.967 0.941 -0.828 1.00 0.00 C HETATM 30 C18 UNL 1 -6.493 0.329 -2.126 1.00 0.00 C HETATM 31 O13 UNL 1 -6.801 -1.024 -2.180 1.00 0.00 O HETATM 32 O14 UNL 1 -8.319 0.854 -0.615 1.00 0.00 O HETATM 33 C19 UNL 1 -8.804 -0.355 -0.203 1.00 0.00 C HETATM 34 O15 UNL 1 -10.120 -0.197 0.240 1.00 0.00 O HETATM 35 C20 UNL 1 -11.053 -0.828 -0.545 1.00 0.00 C HETATM 36 C21 UNL 1 -12.140 0.116 -0.956 1.00 0.00 C HETATM 37 C22 UNL 1 -11.522 1.355 -1.580 1.00 0.00 C HETATM 38 O16 UNL 1 -10.809 0.962 -2.702 1.00 0.00 O HETATM 39 O17 UNL 1 -12.970 -0.436 -1.927 1.00 0.00 O HETATM 40 C23 UNL 1 -13.090 -1.802 -1.869 1.00 0.00 C HETATM 41 O18 UNL 1 -14.278 -2.260 -2.435 1.00 0.00 O HETATM 42 C24 UNL 1 -13.016 -2.377 -0.472 1.00 0.00 C HETATM 43 O19 UNL 1 -14.126 -2.027 0.295 1.00 0.00 O HETATM 44 C25 UNL 1 -11.724 -1.982 0.203 1.00 0.00 C HETATM 45 O20 UNL 1 -10.867 -3.095 0.145 1.00 0.00 O HETATM 46 C26 UNL 1 -7.947 -1.009 0.856 1.00 0.00 C HETATM 47 O21 UNL 1 -8.711 -1.630 1.832 1.00 0.00 O HETATM 48 C27 UNL 1 -7.060 0.085 1.437 1.00 0.00 C HETATM 49 O22 UNL 1 -6.392 -0.342 2.560 1.00 0.00 O HETATM 50 C28 UNL 1 -3.261 1.123 2.081 1.00 0.00 C HETATM 51 O23 UNL 1 -3.047 2.484 2.331 1.00 0.00 O HETATM 52 C29 UNL 1 -1.931 0.414 2.012 1.00 0.00 C HETATM 53 O24 UNL 1 -2.217 -0.954 2.106 1.00 0.00 O HETATM 54 C30 UNL 1 1.754 1.204 2.425 1.00 0.00 C HETATM 55 O25 UNL 1 1.125 2.053 3.299 1.00 0.00 O HETATM 56 C31 UNL 1 3.202 1.603 2.149 1.00 0.00 C HETATM 57 O26 UNL 1 3.988 1.546 3.265 1.00 0.00 O HETATM 58 C32 UNL 1 6.673 -0.685 2.120 1.00 0.00 C HETATM 59 O27 UNL 1 6.312 -0.462 3.419 1.00 0.00 O HETATM 60 C33 UNL 1 7.781 0.276 1.661 1.00 0.00 C HETATM 61 O28 UNL 1 8.743 0.460 2.607 1.00 0.00 O HETATM 62 C34 UNL 1 11.657 -0.537 0.765 1.00 0.00 C HETATM 63 O29 UNL 1 11.544 -0.712 2.122 1.00 0.00 O HETATM 64 C35 UNL 1 12.108 0.847 0.352 1.00 0.00 C HETATM 65 O30 UNL 1 13.351 1.182 0.845 1.00 0.00 O HETATM 66 C36 UNL 1 11.977 1.004 -1.122 1.00 0.00 C HETATM 67 O31 UNL 1 11.084 2.042 -1.482 1.00 0.00 O HETATM 68 H1 UNL 1 12.994 -2.754 -3.215 1.00 0.00 H HETATM 69 H2 UNL 1 13.608 -1.279 -1.662 1.00 0.00 H HETATM 70 H3 UNL 1 13.569 -0.137 -3.014 1.00 0.00 H HETATM 71 H4 UNL 1 11.155 0.112 -2.846 1.00 0.00 H HETATM 72 H5 UNL 1 10.011 -1.821 0.355 1.00 0.00 H HETATM 73 H6 UNL 1 8.368 -1.456 0.618 1.00 0.00 H HETATM 74 H7 UNL 1 6.751 0.820 -0.627 1.00 0.00 H HETATM 75 H8 UNL 1 6.490 -0.556 -2.586 1.00 0.00 H HETATM 76 H9 UNL 1 7.647 -1.756 -2.001 1.00 0.00 H HETATM 77 H10 UNL 1 8.875 -0.503 -3.315 1.00 0.00 H HETATM 78 H11 UNL 1 4.806 -1.368 1.342 1.00 0.00 H HETATM 79 H12 UNL 1 3.315 -0.353 1.195 1.00 0.00 H HETATM 80 H13 UNL 1 3.709 1.858 -0.756 1.00 0.00 H HETATM 81 H14 UNL 1 1.981 -0.686 -0.818 1.00 0.00 H HETATM 82 H15 UNL 1 3.634 -0.355 -1.588 1.00 0.00 H HETATM 83 H16 UNL 1 2.475 1.565 -2.469 1.00 0.00 H HETATM 84 H17 UNL 1 0.978 0.048 0.808 1.00 0.00 H HETATM 85 H18 UNL 1 -0.625 -0.261 0.515 1.00 0.00 H HETATM 86 H19 UNL 1 -1.356 2.031 -0.858 1.00 0.00 H HETATM 87 H20 UNL 1 -2.203 0.599 -2.498 1.00 0.00 H HETATM 88 H21 UNL 1 -0.837 -0.227 -1.713 1.00 0.00 H HETATM 89 H22 UNL 1 -2.142 -1.859 -1.264 1.00 0.00 H HETATM 90 H23 UNL 1 -3.874 -0.139 0.474 1.00 0.00 H HETATM 91 H24 UNL 1 -5.564 -0.478 0.035 1.00 0.00 H HETATM 92 H25 UNL 1 -6.756 2.057 -0.916 1.00 0.00 H HETATM 93 H26 UNL 1 -6.896 0.878 -3.005 1.00 0.00 H HETATM 94 H27 UNL 1 -5.382 0.415 -2.133 1.00 0.00 H HETATM 95 H28 UNL 1 -6.189 -1.519 -2.809 1.00 0.00 H HETATM 96 H29 UNL 1 -8.864 -1.001 -1.105 1.00 0.00 H HETATM 97 H30 UNL 1 -10.621 -1.306 -1.446 1.00 0.00 H HETATM 98 H31 UNL 1 -12.725 0.491 -0.085 1.00 0.00 H HETATM 99 H32 UNL 1 -12.327 2.064 -1.884 1.00 0.00 H HETATM 100 H33 UNL 1 -10.846 1.817 -0.835 1.00 0.00 H HETATM 101 H34 UNL 1 -10.179 1.672 -3.033 1.00 0.00 H HETATM 102 H35 UNL 1 -12.217 -2.228 -2.423 1.00 0.00 H HETATM 103 H36 UNL 1 -14.137 -3.069 -3.017 1.00 0.00 H HETATM 104 H37 UNL 1 -13.050 -3.478 -0.586 1.00 0.00 H HETATM 105 H38 UNL 1 -14.885 -2.594 -0.045 1.00 0.00 H HETATM 106 H39 UNL 1 -11.966 -1.688 1.240 1.00 0.00 H HETATM 107 H40 UNL 1 -10.960 -3.496 -0.754 1.00 0.00 H HETATM 108 H41 UNL 1 -7.278 -1.766 0.413 1.00 0.00 H HETATM 109 H42 UNL 1 -8.228 -1.778 2.670 1.00 0.00 H HETATM 110 H43 UNL 1 -7.615 1.005 1.681 1.00 0.00 H HETATM 111 H44 UNL 1 -6.238 0.427 3.151 1.00 0.00 H HETATM 112 H45 UNL 1 -3.857 0.649 2.885 1.00 0.00 H HETATM 113 H46 UNL 1 -3.049 2.562 3.338 1.00 0.00 H HETATM 114 H47 UNL 1 -1.304 0.660 2.901 1.00 0.00 H HETATM 115 H48 UNL 1 -2.579 -1.114 2.995 1.00 0.00 H HETATM 116 H49 UNL 1 1.780 0.187 2.855 1.00 0.00 H HETATM 117 H50 UNL 1 1.391 2.992 3.233 1.00 0.00 H HETATM 118 H51 UNL 1 3.174 2.621 1.712 1.00 0.00 H HETATM 119 H52 UNL 1 4.755 2.170 3.204 1.00 0.00 H HETATM 120 H53 UNL 1 7.138 -1.703 2.030 1.00 0.00 H HETATM 121 H54 UNL 1 6.621 0.433 3.710 1.00 0.00 H HETATM 122 H55 UNL 1 7.257 1.206 1.353 1.00 0.00 H HETATM 123 H56 UNL 1 9.038 1.406 2.603 1.00 0.00 H HETATM 124 H57 UNL 1 12.461 -1.261 0.435 1.00 0.00 H HETATM 125 H58 UNL 1 10.820 -1.321 2.387 1.00 0.00 H HETATM 126 H59 UNL 1 11.360 1.558 0.814 1.00 0.00 H HETATM 127 H60 UNL 1 13.299 1.932 1.516 1.00 0.00 H HETATM 128 H61 UNL 1 12.977 1.385 -1.490 1.00 0.00 H HETATM 129 H62 UNL 1 10.539 1.780 -2.252 1.00 0.00 H CONECT 1 2 68 CONECT 2 3 69 70 CONECT 3 4 66 71 CONECT 4 5 CONECT 5 6 62 72 CONECT 6 7 CONECT 7 8 60 73 CONECT 8 9 11 74 CONECT 9 10 75 76 CONECT 10 77 CONECT 11 12 CONECT 12 13 58 78 CONECT 13 14 CONECT 14 15 56 79 CONECT 15 16 18 80 CONECT 16 17 81 82 CONECT 17 83 CONECT 18 19 CONECT 19 20 54 84 CONECT 20 21 CONECT 21 22 52 85 CONECT 22 23 25 86 CONECT 23 24 87 88 CONECT 24 89 CONECT 25 26 CONECT 26 27 50 90 CONECT 27 28 CONECT 28 29 48 91 CONECT 29 30 32 92 CONECT 30 31 93 94 CONECT 31 95 CONECT 32 33 CONECT 33 34 46 96 CONECT 34 35 CONECT 35 36 44 97 CONECT 36 37 39 98 CONECT 37 38 99 100 CONECT 38 101 CONECT 39 40 CONECT 40 41 42 102 CONECT 41 103 CONECT 42 43 44 104 CONECT 43 105 CONECT 44 45 106 CONECT 45 107 CONECT 46 47 48 108 CONECT 47 109 CONECT 48 49 110 CONECT 49 111 CONECT 50 51 52 112 CONECT 51 113 CONECT 52 53 114 CONECT 53 115 CONECT 54 55 56 116 CONECT 55 117 CONECT 56 57 118 CONECT 57 119 CONECT 58 59 60 120 CONECT 59 121 CONECT 60 61 122 CONECT 61 123 CONECT 62 63 64 124 CONECT 63 125 CONECT 64 65 66 126 CONECT 65 127 CONECT 66 67 128 CONECT 67 129 END