COMPND HMDB0293333 HETATM 1 C1 UNL 1 -4.413 -1.532 0.308 1.00 0.00 C HETATM 2 C2 UNL 1 -3.638 -1.193 1.602 1.00 0.00 C HETATM 3 C3 UNL 1 -2.901 0.038 1.450 1.00 0.00 C HETATM 4 C4 UNL 1 -1.620 0.164 1.567 1.00 0.00 C HETATM 5 C5 UNL 1 -0.747 -0.999 1.883 1.00 0.00 C HETATM 6 C6 UNL 1 -0.080 -0.605 3.181 1.00 0.00 C HETATM 7 C7 UNL 1 1.183 -0.462 3.372 1.00 0.00 C HETATM 8 C8 UNL 1 2.184 -0.673 2.324 1.00 0.00 C HETATM 9 C9 UNL 1 3.172 -1.673 2.801 1.00 0.00 C HETATM 10 C10 UNL 1 3.467 -2.837 2.267 1.00 0.00 C HETATM 11 C11 UNL 1 2.844 -3.350 1.084 1.00 0.00 C HETATM 12 C12 UNL 1 3.529 -3.539 -0.173 1.00 0.00 C HETATM 13 C13 UNL 1 4.721 -3.179 -0.503 1.00 0.00 C HETATM 14 C14 UNL 1 5.666 -2.477 0.352 1.00 0.00 C HETATM 15 C15 UNL 1 5.961 -1.082 -0.112 1.00 0.00 C HETATM 16 O1 UNL 1 6.849 -0.442 0.719 1.00 0.00 O HETATM 17 C16 UNL 1 6.259 -0.881 -1.562 1.00 0.00 C HETATM 18 O2 UNL 1 7.548 -1.136 -1.936 1.00 0.00 O HETATM 19 C17 UNL 1 5.705 0.428 -2.069 1.00 0.00 C HETATM 20 C18 UNL 1 5.975 0.711 -3.509 1.00 0.00 C HETATM 21 C19 UNL 1 5.201 1.976 -3.952 1.00 0.00 C HETATM 22 C20 UNL 1 3.764 1.628 -3.848 1.00 0.00 C HETATM 23 O3 UNL 1 3.427 0.425 -3.587 1.00 0.00 O HETATM 24 O4 UNL 1 2.692 2.494 -4.010 1.00 0.00 O HETATM 25 C21 UNL 1 1.359 1.953 -3.879 1.00 0.00 C HETATM 26 C22 UNL 1 0.584 2.203 -5.148 1.00 0.00 C HETATM 27 O5 UNL 1 -0.667 1.596 -5.092 1.00 0.00 O HETATM 28 C23 UNL 1 -0.867 0.223 -5.022 1.00 0.00 C HETATM 29 O6 UNL 1 0.109 -0.544 -4.993 1.00 0.00 O HETATM 30 C24 UNL 1 -2.239 -0.312 -4.992 1.00 0.00 C HETATM 31 C25 UNL 1 -2.332 -1.770 -5.227 1.00 0.00 C HETATM 32 C26 UNL 1 -1.710 -2.709 -4.276 1.00 0.00 C HETATM 33 C27 UNL 1 -2.259 -2.713 -2.884 1.00 0.00 C HETATM 34 C28 UNL 1 -1.499 -3.792 -2.094 1.00 0.00 C HETATM 35 C29 UNL 1 -2.061 -3.892 -0.690 1.00 0.00 C HETATM 36 C30 UNL 1 -1.335 -4.968 0.089 1.00 0.00 C HETATM 37 C31 UNL 1 -1.906 -5.131 1.471 1.00 0.00 C HETATM 38 C32 UNL 1 -1.229 -6.179 2.308 1.00 0.00 C HETATM 39 C33 UNL 1 0.240 -5.869 2.519 1.00 0.00 C HETATM 40 C34 UNL 1 -1.910 -6.240 3.649 1.00 0.00 C HETATM 41 C35 UNL 1 0.749 2.722 -2.722 1.00 0.00 C HETATM 42 O7 UNL 1 1.513 2.523 -1.590 1.00 0.00 O HETATM 43 P1 UNL 1 0.831 3.400 -0.286 1.00 0.00 P HETATM 44 O8 UNL 1 1.245 4.856 -0.356 1.00 0.00 O HETATM 45 O9 UNL 1 -0.852 3.246 -0.438 1.00 0.00 O HETATM 46 O10 UNL 1 1.425 2.758 1.134 1.00 0.00 O HETATM 47 P2 UNL 1 1.975 3.888 2.231 1.00 0.00 P HETATM 48 O11 UNL 1 3.377 3.432 2.663 1.00 0.00 O HETATM 49 O12 UNL 1 2.234 5.420 1.511 1.00 0.00 O HETATM 50 O13 UNL 1 1.066 4.020 3.623 1.00 0.00 O HETATM 51 C36 UNL 1 -0.005 4.890 3.517 1.00 0.00 C HETATM 52 C37 UNL 1 -0.776 4.965 4.802 1.00 0.00 C HETATM 53 O14 UNL 1 -1.843 5.812 4.745 1.00 0.00 O HETATM 54 C38 UNL 1 -2.993 5.076 4.532 1.00 0.00 C HETATM 55 N1 UNL 1 -3.475 5.360 3.183 1.00 0.00 N HETATM 56 C39 UNL 1 -4.239 4.460 2.553 1.00 0.00 C HETATM 57 C40 UNL 1 -4.675 4.736 1.279 1.00 0.00 C HETATM 58 C41 UNL 1 -4.325 5.931 0.660 1.00 0.00 C HETATM 59 N2 UNL 1 -4.763 6.228 -0.664 1.00 0.00 N HETATM 60 N3 UNL 1 -3.558 6.780 1.358 1.00 0.00 N HETATM 61 C42 UNL 1 -3.131 6.514 2.602 1.00 0.00 C HETATM 62 O15 UNL 1 -2.406 7.379 3.192 1.00 0.00 O HETATM 63 C43 UNL 1 -2.681 3.619 4.743 1.00 0.00 C HETATM 64 O16 UNL 1 -3.516 3.078 5.696 1.00 0.00 O HETATM 65 C44 UNL 1 -1.269 3.626 5.292 1.00 0.00 C HETATM 66 O17 UNL 1 -1.243 3.591 6.674 1.00 0.00 O HETATM 67 H1 UNL 1 -4.819 -2.553 0.375 1.00 0.00 H HETATM 68 H2 UNL 1 -5.270 -0.831 0.231 1.00 0.00 H HETATM 69 H3 UNL 1 -3.758 -1.347 -0.568 1.00 0.00 H HETATM 70 H4 UNL 1 -3.169 -2.073 2.003 1.00 0.00 H HETATM 71 H5 UNL 1 -4.490 -0.965 2.327 1.00 0.00 H HETATM 72 H6 UNL 1 -3.504 0.942 1.214 1.00 0.00 H HETATM 73 H7 UNL 1 -1.169 1.171 1.425 1.00 0.00 H HETATM 74 H8 UNL 1 -1.267 -1.918 2.121 1.00 0.00 H HETATM 75 H9 UNL 1 -0.045 -1.083 1.043 1.00 0.00 H HETATM 76 H10 UNL 1 -0.759 -0.434 4.013 1.00 0.00 H HETATM 77 H11 UNL 1 1.548 -0.172 4.355 1.00 0.00 H HETATM 78 H12 UNL 1 2.819 0.287 2.225 1.00 0.00 H HETATM 79 H13 UNL 1 1.837 -0.947 1.335 1.00 0.00 H HETATM 80 H14 UNL 1 3.759 -1.446 3.732 1.00 0.00 H HETATM 81 H15 UNL 1 4.208 -3.509 2.769 1.00 0.00 H HETATM 82 H16 UNL 1 1.796 -2.887 0.920 1.00 0.00 H HETATM 83 H17 UNL 1 2.481 -4.416 1.398 1.00 0.00 H HETATM 84 H18 UNL 1 2.927 -4.087 -0.984 1.00 0.00 H HETATM 85 H19 UNL 1 5.037 -3.462 -1.555 1.00 0.00 H HETATM 86 H20 UNL 1 5.631 -2.575 1.419 1.00 0.00 H HETATM 87 H21 UNL 1 6.680 -3.013 0.116 1.00 0.00 H HETATM 88 H22 UNL 1 4.986 -0.455 0.032 1.00 0.00 H HETATM 89 H23 UNL 1 6.537 0.355 1.173 1.00 0.00 H HETATM 90 H24 UNL 1 5.670 -1.720 -2.128 1.00 0.00 H HETATM 91 H25 UNL 1 7.996 -0.288 -2.236 1.00 0.00 H HETATM 92 H26 UNL 1 4.667 0.482 -1.737 1.00 0.00 H HETATM 93 H27 UNL 1 6.240 1.212 -1.424 1.00 0.00 H HETATM 94 H28 UNL 1 7.051 0.900 -3.644 1.00 0.00 H HETATM 95 H29 UNL 1 5.655 -0.137 -4.122 1.00 0.00 H HETATM 96 H30 UNL 1 5.531 2.152 -4.992 1.00 0.00 H HETATM 97 H31 UNL 1 5.525 2.779 -3.276 1.00 0.00 H HETATM 98 H32 UNL 1 1.340 0.898 -3.647 1.00 0.00 H HETATM 99 H33 UNL 1 1.213 1.854 -6.000 1.00 0.00 H HETATM 100 H34 UNL 1 0.419 3.311 -5.282 1.00 0.00 H HETATM 101 H35 UNL 1 -2.760 -0.043 -4.045 1.00 0.00 H HETATM 102 H36 UNL 1 -2.810 0.194 -5.816 1.00 0.00 H HETATM 103 H37 UNL 1 -1.868 -1.968 -6.235 1.00 0.00 H HETATM 104 H38 UNL 1 -3.399 -2.105 -5.373 1.00 0.00 H HETATM 105 H39 UNL 1 -0.603 -2.609 -4.192 1.00 0.00 H HETATM 106 H40 UNL 1 -1.867 -3.746 -4.685 1.00 0.00 H HETATM 107 H41 UNL 1 -3.318 -3.030 -2.891 1.00 0.00 H HETATM 108 H42 UNL 1 -2.109 -1.754 -2.346 1.00 0.00 H HETATM 109 H43 UNL 1 -1.482 -4.756 -2.600 1.00 0.00 H HETATM 110 H44 UNL 1 -0.459 -3.435 -1.995 1.00 0.00 H HETATM 111 H45 UNL 1 -1.965 -2.918 -0.186 1.00 0.00 H HETATM 112 H46 UNL 1 -3.118 -4.234 -0.799 1.00 0.00 H HETATM 113 H47 UNL 1 -0.246 -4.787 0.097 1.00 0.00 H HETATM 114 H48 UNL 1 -1.474 -5.924 -0.458 1.00 0.00 H HETATM 115 H49 UNL 1 -2.996 -5.414 1.419 1.00 0.00 H HETATM 116 H50 UNL 1 -1.903 -4.146 1.970 1.00 0.00 H HETATM 117 H51 UNL 1 -1.286 -7.189 1.864 1.00 0.00 H HETATM 118 H52 UNL 1 0.866 -6.478 1.870 1.00 0.00 H HETATM 119 H53 UNL 1 0.479 -6.138 3.576 1.00 0.00 H HETATM 120 H54 UNL 1 0.402 -4.770 2.451 1.00 0.00 H HETATM 121 H55 UNL 1 -2.456 -7.185 3.816 1.00 0.00 H HETATM 122 H56 UNL 1 -2.604 -5.382 3.725 1.00 0.00 H HETATM 123 H57 UNL 1 -1.147 -6.158 4.471 1.00 0.00 H HETATM 124 H58 UNL 1 0.560 3.775 -2.975 1.00 0.00 H HETATM 125 H59 UNL 1 -0.252 2.255 -2.561 1.00 0.00 H HETATM 126 H60 UNL 1 -1.215 4.146 -0.623 1.00 0.00 H HETATM 127 H61 UNL 1 2.534 6.011 2.277 1.00 0.00 H HETATM 128 H62 UNL 1 -0.672 4.506 2.741 1.00 0.00 H HETATM 129 H63 UNL 1 0.395 5.910 3.319 1.00 0.00 H HETATM 130 H64 UNL 1 -0.075 5.370 5.582 1.00 0.00 H HETATM 131 H65 UNL 1 -3.773 5.440 5.228 1.00 0.00 H HETATM 132 H66 UNL 1 -4.522 3.512 3.038 1.00 0.00 H HETATM 133 H67 UNL 1 -5.287 4.044 0.746 1.00 0.00 H HETATM 134 H68 UNL 1 -5.119 7.175 -0.877 1.00 0.00 H HETATM 135 H69 UNL 1 -4.730 5.517 -1.416 1.00 0.00 H HETATM 136 H70 UNL 1 -2.674 3.048 3.796 1.00 0.00 H HETATM 137 H71 UNL 1 -4.345 3.589 5.859 1.00 0.00 H HETATM 138 H72 UNL 1 -0.686 2.782 4.902 1.00 0.00 H HETATM 139 H73 UNL 1 -0.350 3.283 6.959 1.00 0.00 H CONECT 1 2 67 68 69 CONECT 2 3 70 71 CONECT 3 4 4 72 CONECT 4 5 73 CONECT 5 6 74 75 CONECT 6 7 7 76 CONECT 7 8 77 CONECT 8 9 78 79 CONECT 9 10 10 80 CONECT 10 11 81 CONECT 11 12 82 83 CONECT 12 13 13 84 CONECT 13 14 85 CONECT 14 15 86 87 CONECT 15 16 17 88 CONECT 16 89 CONECT 17 18 19 90 CONECT 18 91 CONECT 19 20 92 93 CONECT 20 21 94 95 CONECT 21 22 96 97 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 41 98 CONECT 26 27 99 100 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 101 102 CONECT 31 32 103 104 CONECT 32 33 105 106 CONECT 33 34 107 108 CONECT 34 35 109 110 CONECT 35 36 111 112 CONECT 36 37 113 114 CONECT 37 38 115 116 CONECT 38 39 40 117 CONECT 39 118 119 120 CONECT 40 121 122 123 CONECT 41 42 124 125 CONECT 42 43 CONECT 43 44 44 45 46 CONECT 45 126 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 49 127 CONECT 50 51 CONECT 51 52 128 129 CONECT 52 53 65 130 CONECT 53 54 CONECT 54 55 63 131 CONECT 55 56 61 CONECT 56 57 57 132 CONECT 57 58 133 CONECT 58 59 60 60 CONECT 59 134 135 CONECT 60 61 CONECT 61 62 62 CONECT 63 64 65 136 CONECT 64 137 CONECT 65 66 138 CONECT 66 139 END