COMPND HMDB0060252 HETATM 1 C1 UNL 1 18.503 0.619 4.380 1.00 0.00 C HETATM 2 O1 UNL 1 17.671 0.280 3.318 1.00 0.00 O HETATM 3 C2 UNL 1 18.015 0.399 1.982 1.00 0.00 C HETATM 4 C3 UNL 1 19.251 0.881 1.610 1.00 0.00 C HETATM 5 C4 UNL 1 19.590 0.996 0.257 1.00 0.00 C HETATM 6 C5 UNL 1 20.903 1.497 -0.110 1.00 0.00 C HETATM 7 O2 UNL 1 21.749 1.831 0.742 1.00 0.00 O HETATM 8 O3 UNL 1 21.228 1.606 -1.449 1.00 0.00 O HETATM 9 C6 UNL 1 18.669 0.620 -0.695 1.00 0.00 C HETATM 10 C7 UNL 1 17.421 0.132 -0.340 1.00 0.00 C HETATM 11 C8 UNL 1 16.483 -0.257 -1.407 1.00 0.00 C HETATM 12 C9 UNL 1 15.416 0.704 -1.635 1.00 0.00 C HETATM 13 C10 UNL 1 14.147 0.314 -1.623 1.00 0.00 C HETATM 14 C11 UNL 1 13.847 -1.092 -1.378 1.00 0.00 C HETATM 15 C12 UNL 1 13.052 1.279 -1.863 1.00 0.00 C HETATM 16 C13 UNL 1 12.074 1.359 -0.717 1.00 0.00 C HETATM 17 C14 UNL 1 11.055 2.359 -1.049 1.00 0.00 C HETATM 18 C15 UNL 1 9.740 2.105 -1.213 1.00 0.00 C HETATM 19 C16 UNL 1 9.275 0.709 -1.046 1.00 0.00 C HETATM 20 C17 UNL 1 8.820 3.202 -1.586 1.00 0.00 C HETATM 21 C18 UNL 1 7.714 3.529 -0.675 1.00 0.00 C HETATM 22 C19 UNL 1 6.764 2.395 -0.519 1.00 0.00 C HETATM 23 C20 UNL 1 5.528 2.549 -1.031 1.00 0.00 C HETATM 24 C21 UNL 1 5.172 3.842 -1.729 1.00 0.00 C HETATM 25 C22 UNL 1 4.505 1.534 -0.923 1.00 0.00 C HETATM 26 C23 UNL 1 4.829 0.277 -0.180 1.00 0.00 C HETATM 27 C24 UNL 1 3.568 -0.559 -0.268 1.00 0.00 C HETATM 28 C25 UNL 1 2.906 -0.802 0.837 1.00 0.00 C HETATM 29 C26 UNL 1 3.348 -0.294 2.142 1.00 0.00 C HETATM 30 C27 UNL 1 1.641 -1.599 0.767 1.00 0.00 C HETATM 31 C28 UNL 1 0.474 -0.739 1.261 1.00 0.00 C HETATM 32 C29 UNL 1 -0.761 -1.542 1.160 1.00 0.00 C HETATM 33 C30 UNL 1 -1.707 -1.148 0.324 1.00 0.00 C HETATM 34 C31 UNL 1 -1.469 0.083 -0.472 1.00 0.00 C HETATM 35 C32 UNL 1 -3.026 -1.863 0.164 1.00 0.00 C HETATM 36 C33 UNL 1 -4.159 -0.903 0.488 1.00 0.00 C HETATM 37 C34 UNL 1 -5.472 -1.529 0.347 1.00 0.00 C HETATM 38 C35 UNL 1 -6.294 -1.544 1.404 1.00 0.00 C HETATM 39 C36 UNL 1 -5.828 -0.932 2.653 1.00 0.00 C HETATM 40 C37 UNL 1 -7.645 -2.143 1.346 1.00 0.00 C HETATM 41 C38 UNL 1 -8.006 -2.731 0.014 1.00 0.00 C HETATM 42 C39 UNL 1 -9.392 -3.286 0.046 1.00 0.00 C HETATM 43 C40 UNL 1 -9.595 -4.567 -0.127 1.00 0.00 C HETATM 44 C41 UNL 1 -8.349 -5.392 -0.349 1.00 0.00 C HETATM 45 C42 UNL 1 -10.876 -5.253 -0.147 1.00 0.00 C HETATM 46 C43 UNL 1 -12.128 -4.470 -0.003 1.00 0.00 C HETATM 47 C44 UNL 1 -12.335 -3.511 -1.087 1.00 0.00 C HETATM 48 C45 UNL 1 -12.688 -2.238 -0.952 1.00 0.00 C HETATM 49 C46 UNL 1 -12.918 -1.651 0.389 1.00 0.00 C HETATM 50 C47 UNL 1 -12.830 -1.456 -2.203 1.00 0.00 C HETATM 51 C48 UNL 1 -14.191 -0.891 -2.441 1.00 0.00 C HETATM 52 C49 UNL 1 -14.596 0.068 -1.394 1.00 0.00 C HETATM 53 C50 UNL 1 -15.662 -0.074 -0.626 1.00 0.00 C HETATM 54 C51 UNL 1 -16.514 -1.271 -0.818 1.00 0.00 C HETATM 55 C52 UNL 1 -16.046 0.927 0.399 1.00 0.00 C HETATM 56 C53 UNL 1 -15.075 2.070 0.402 1.00 0.00 C HETATM 57 C54 UNL 1 -15.489 3.079 1.439 1.00 0.00 C HETATM 58 C55 UNL 1 -15.781 4.322 1.087 1.00 0.00 C HETATM 59 C56 UNL 1 -15.700 4.727 -0.336 1.00 0.00 C HETATM 60 C57 UNL 1 -16.182 5.291 2.135 1.00 0.00 C HETATM 61 C58 UNL 1 17.116 0.031 0.978 1.00 0.00 C HETATM 62 O4 UNL 1 15.896 -0.444 1.363 1.00 0.00 O HETATM 63 H1 UNL 1 17.970 0.428 5.332 1.00 0.00 H HETATM 64 H2 UNL 1 19.437 0.005 4.291 1.00 0.00 H HETATM 65 H3 UNL 1 18.755 1.715 4.294 1.00 0.00 H HETATM 66 H4 UNL 1 20.003 1.188 2.322 1.00 0.00 H HETATM 67 H5 UNL 1 20.915 1.021 -2.189 1.00 0.00 H HETATM 68 H6 UNL 1 18.940 0.715 -1.759 1.00 0.00 H HETATM 69 H7 UNL 1 16.141 -1.310 -1.307 1.00 0.00 H HETATM 70 H8 UNL 1 17.086 -0.288 -2.368 1.00 0.00 H HETATM 71 H9 UNL 1 15.618 1.747 -1.816 1.00 0.00 H HETATM 72 H10 UNL 1 14.060 -1.460 -0.363 1.00 0.00 H HETATM 73 H11 UNL 1 12.746 -1.253 -1.512 1.00 0.00 H HETATM 74 H12 UNL 1 14.315 -1.798 -2.084 1.00 0.00 H HETATM 75 H13 UNL 1 13.510 2.310 -1.933 1.00 0.00 H HETATM 76 H14 UNL 1 12.561 1.135 -2.841 1.00 0.00 H HETATM 77 H15 UNL 1 11.703 0.400 -0.371 1.00 0.00 H HETATM 78 H16 UNL 1 12.676 1.786 0.143 1.00 0.00 H HETATM 79 H17 UNL 1 11.333 3.417 -1.185 1.00 0.00 H HETATM 80 H18 UNL 1 10.050 -0.024 -1.425 1.00 0.00 H HETATM 81 H19 UNL 1 9.111 0.415 0.003 1.00 0.00 H HETATM 82 H20 UNL 1 8.358 0.543 -1.690 1.00 0.00 H HETATM 83 H21 UNL 1 9.415 4.135 -1.786 1.00 0.00 H HETATM 84 H22 UNL 1 8.429 2.945 -2.629 1.00 0.00 H HETATM 85 H23 UNL 1 7.158 4.452 -1.009 1.00 0.00 H HETATM 86 H24 UNL 1 8.114 3.802 0.355 1.00 0.00 H HETATM 87 H25 UNL 1 6.974 1.467 -0.025 1.00 0.00 H HETATM 88 H26 UNL 1 5.901 4.049 -2.537 1.00 0.00 H HETATM 89 H27 UNL 1 4.193 3.704 -2.236 1.00 0.00 H HETATM 90 H28 UNL 1 5.152 4.674 -1.014 1.00 0.00 H HETATM 91 H29 UNL 1 4.068 1.251 -1.923 1.00 0.00 H HETATM 92 H30 UNL 1 3.612 2.027 -0.412 1.00 0.00 H HETATM 93 H31 UNL 1 5.068 0.422 0.870 1.00 0.00 H HETATM 94 H32 UNL 1 5.649 -0.261 -0.713 1.00 0.00 H HETATM 95 H33 UNL 1 3.287 -0.910 -1.252 1.00 0.00 H HETATM 96 H34 UNL 1 3.394 0.813 2.143 1.00 0.00 H HETATM 97 H35 UNL 1 4.335 -0.745 2.437 1.00 0.00 H HETATM 98 H36 UNL 1 2.640 -0.591 2.969 1.00 0.00 H HETATM 99 H37 UNL 1 1.690 -2.507 1.391 1.00 0.00 H HETATM 100 H38 UNL 1 1.411 -1.869 -0.282 1.00 0.00 H HETATM 101 H39 UNL 1 0.452 0.175 0.631 1.00 0.00 H HETATM 102 H40 UNL 1 0.690 -0.431 2.315 1.00 0.00 H HETATM 103 H41 UNL 1 -0.884 -2.418 1.749 1.00 0.00 H HETATM 104 H42 UNL 1 -2.306 0.198 -1.187 1.00 0.00 H HETATM 105 H43 UNL 1 -1.472 0.988 0.162 1.00 0.00 H HETATM 106 H44 UNL 1 -0.559 -0.006 -1.109 1.00 0.00 H HETATM 107 H45 UNL 1 -3.091 -2.740 0.821 1.00 0.00 H HETATM 108 H46 UNL 1 -3.065 -2.209 -0.880 1.00 0.00 H HETATM 109 H47 UNL 1 -4.099 -0.095 -0.300 1.00 0.00 H HETATM 110 H48 UNL 1 -4.000 -0.381 1.437 1.00 0.00 H HETATM 111 H49 UNL 1 -5.831 -1.983 -0.561 1.00 0.00 H HETATM 112 H50 UNL 1 -4.866 -1.359 2.995 1.00 0.00 H HETATM 113 H51 UNL 1 -6.551 -1.164 3.461 1.00 0.00 H HETATM 114 H52 UNL 1 -5.761 0.173 2.608 1.00 0.00 H HETATM 115 H53 UNL 1 -8.435 -1.427 1.641 1.00 0.00 H HETATM 116 H54 UNL 1 -7.686 -2.990 2.081 1.00 0.00 H HETATM 117 H55 UNL 1 -7.259 -3.413 -0.388 1.00 0.00 H HETATM 118 H56 UNL 1 -8.036 -1.858 -0.706 1.00 0.00 H HETATM 119 H57 UNL 1 -10.195 -2.609 0.220 1.00 0.00 H HETATM 120 H58 UNL 1 -8.597 -6.468 -0.302 1.00 0.00 H HETATM 121 H59 UNL 1 -7.912 -5.189 -1.339 1.00 0.00 H HETATM 122 H60 UNL 1 -7.663 -5.191 0.499 1.00 0.00 H HETATM 123 H61 UNL 1 -10.872 -6.019 0.696 1.00 0.00 H HETATM 124 H62 UNL 1 -10.930 -5.869 -1.093 1.00 0.00 H HETATM 125 H63 UNL 1 -12.097 -3.988 1.007 1.00 0.00 H HETATM 126 H64 UNL 1 -12.975 -5.216 0.033 1.00 0.00 H HETATM 127 H65 UNL 1 -12.177 -3.902 -2.115 1.00 0.00 H HETATM 128 H66 UNL 1 -12.976 -0.541 0.339 1.00 0.00 H HETATM 129 H67 UNL 1 -13.942 -1.984 0.718 1.00 0.00 H HETATM 130 H68 UNL 1 -12.239 -1.995 1.171 1.00 0.00 H HETATM 131 H69 UNL 1 -12.489 -2.038 -3.098 1.00 0.00 H HETATM 132 H70 UNL 1 -12.095 -0.600 -2.114 1.00 0.00 H HETATM 133 H71 UNL 1 -14.902 -1.752 -2.426 1.00 0.00 H HETATM 134 H72 UNL 1 -14.276 -0.434 -3.468 1.00 0.00 H HETATM 135 H73 UNL 1 -14.004 0.976 -1.202 1.00 0.00 H HETATM 136 H74 UNL 1 -16.026 -2.202 -0.468 1.00 0.00 H HETATM 137 H75 UNL 1 -16.828 -1.403 -1.878 1.00 0.00 H HETATM 138 H76 UNL 1 -17.437 -1.143 -0.225 1.00 0.00 H HETATM 139 H77 UNL 1 -17.053 1.361 0.134 1.00 0.00 H HETATM 140 H78 UNL 1 -16.137 0.457 1.418 1.00 0.00 H HETATM 141 H79 UNL 1 -15.119 2.551 -0.595 1.00 0.00 H HETATM 142 H80 UNL 1 -14.044 1.739 0.666 1.00 0.00 H HETATM 143 H81 UNL 1 -15.540 2.755 2.468 1.00 0.00 H HETATM 144 H82 UNL 1 -16.463 4.207 -0.949 1.00 0.00 H HETATM 145 H83 UNL 1 -14.678 4.523 -0.759 1.00 0.00 H HETATM 146 H84 UNL 1 -15.861 5.836 -0.378 1.00 0.00 H HETATM 147 H85 UNL 1 -15.728 6.292 1.930 1.00 0.00 H HETATM 148 H86 UNL 1 -15.789 4.933 3.108 1.00 0.00 H HETATM 149 H87 UNL 1 -17.280 5.398 2.135 1.00 0.00 H HETATM 150 H88 UNL 1 15.648 -0.530 2.338 1.00 0.00 H CONECT 1 2 63 64 65 CONECT 2 3 CONECT 3 4 4 61 CONECT 4 5 66 CONECT 5 6 9 9 CONECT 6 7 7 8 CONECT 8 67 CONECT 9 10 68 CONECT 10 11 61 61 CONECT 11 12 69 70 CONECT 12 13 13 71 CONECT 13 14 15 CONECT 14 72 73 74 CONECT 15 16 75 76 CONECT 16 17 77 78 CONECT 17 18 18 79 CONECT 18 19 20 CONECT 19 80 81 82 CONECT 20 21 83 84 CONECT 21 22 85 86 CONECT 22 23 23 87 CONECT 23 24 25 CONECT 24 88 89 90 CONECT 25 26 91 92 CONECT 26 27 93 94 CONECT 27 28 28 95 CONECT 28 29 30 CONECT 29 96 97 98 CONECT 30 31 99 100 CONECT 31 32 101 102 CONECT 32 33 33 103 CONECT 33 34 35 CONECT 34 104 105 106 CONECT 35 36 107 108 CONECT 36 37 109 110 CONECT 37 38 38 111 CONECT 38 39 40 CONECT 39 112 113 114 CONECT 40 41 115 116 CONECT 41 42 117 118 CONECT 42 43 43 119 CONECT 43 44 45 CONECT 44 120 121 122 CONECT 45 46 123 124 CONECT 46 47 125 126 CONECT 47 48 48 127 CONECT 48 49 50 CONECT 49 128 129 130 CONECT 50 51 131 132 CONECT 51 52 133 134 CONECT 52 53 53 135 CONECT 53 54 55 CONECT 54 136 137 138 CONECT 55 56 139 140 CONECT 56 57 141 142 CONECT 57 58 58 143 CONECT 58 59 60 CONECT 59 144 145 146 CONECT 60 147 148 149 CONECT 61 62 CONECT 62 150 END