COMPND HMDB0041155 HETATM 1 O1 UNL 1 1.939 -0.252 -2.206 1.00 0.00 O HETATM 2 C1 UNL 1 2.223 0.603 -1.292 1.00 0.00 C HETATM 3 C2 UNL 1 3.646 0.844 -1.009 1.00 0.00 C HETATM 4 C3 UNL 1 4.599 0.230 -1.659 1.00 0.00 C HETATM 5 C4 UNL 1 6.019 0.375 -1.479 1.00 0.00 C HETATM 6 C5 UNL 1 6.892 -0.349 -2.297 1.00 0.00 C HETATM 7 C6 UNL 1 8.253 -0.245 -2.155 1.00 0.00 C HETATM 8 C7 UNL 1 8.808 0.592 -1.182 1.00 0.00 C HETATM 9 O2 UNL 1 10.149 0.653 -1.088 1.00 0.00 O HETATM 10 C8 UNL 1 10.905 1.384 -0.184 1.00 0.00 C HETATM 11 O3 UNL 1 11.904 0.591 0.421 1.00 0.00 O HETATM 12 C9 UNL 1 12.259 1.195 1.614 1.00 0.00 C HETATM 13 C10 UNL 1 13.527 0.587 2.191 1.00 0.00 C HETATM 14 O4 UNL 1 13.282 -0.752 2.418 1.00 0.00 O HETATM 15 C11 UNL 1 12.301 2.683 1.560 1.00 0.00 C HETATM 16 O5 UNL 1 11.248 3.265 2.293 1.00 0.00 O HETATM 17 C12 UNL 1 12.374 3.286 0.199 1.00 0.00 C HETATM 18 O6 UNL 1 13.699 3.509 -0.191 1.00 0.00 O HETATM 19 C13 UNL 1 11.680 2.510 -0.877 1.00 0.00 C HETATM 20 O7 UNL 1 10.736 3.288 -1.542 1.00 0.00 O HETATM 21 C14 UNL 1 7.972 1.314 -0.366 1.00 0.00 C HETATM 22 C15 UNL 1 6.579 1.183 -0.541 1.00 0.00 C HETATM 23 O8 UNL 1 1.198 1.220 -0.659 1.00 0.00 O HETATM 24 C16 UNL 1 -0.163 1.080 -0.797 1.00 0.00 C HETATM 25 C17 UNL 1 -0.781 -0.133 -0.189 1.00 0.00 C HETATM 26 O9 UNL 1 -2.079 -0.199 -0.560 1.00 0.00 O HETATM 27 C18 UNL 1 -2.915 -1.164 -0.113 1.00 0.00 C HETATM 28 O10 UNL 1 -3.750 -1.467 -1.267 1.00 0.00 O HETATM 29 C19 UNL 1 -4.673 -0.609 -1.782 1.00 0.00 C HETATM 30 C20 UNL 1 -4.754 0.660 -1.215 1.00 0.00 C HETATM 31 C21 UNL 1 -5.674 1.541 -1.727 1.00 0.00 C HETATM 32 C22 UNL 1 -5.768 2.818 -1.182 1.00 0.00 C HETATM 33 O11 UNL 1 -4.911 3.096 -0.143 1.00 0.00 O HETATM 34 C23 UNL 1 -4.867 4.360 0.461 1.00 0.00 C HETATM 35 O12 UNL 1 -3.568 4.793 0.691 1.00 0.00 O HETATM 36 C24 UNL 1 -3.599 6.106 1.104 1.00 0.00 C HETATM 37 C25 UNL 1 -2.212 6.734 1.068 1.00 0.00 C HETATM 38 O13 UNL 1 -2.320 8.035 1.508 1.00 0.00 O HETATM 39 C26 UNL 1 -4.181 6.219 2.495 1.00 0.00 C HETATM 40 O14 UNL 1 -3.326 5.711 3.461 1.00 0.00 O HETATM 41 C27 UNL 1 -5.543 5.556 2.530 1.00 0.00 C HETATM 42 O15 UNL 1 -5.955 5.412 3.855 1.00 0.00 O HETATM 43 C28 UNL 1 -5.612 4.266 1.793 1.00 0.00 C HETATM 44 O16 UNL 1 -5.263 3.175 2.546 1.00 0.00 O HETATM 45 C29 UNL 1 -6.693 3.675 -1.722 1.00 0.00 C HETATM 46 C30 UNL 1 -7.507 3.277 -2.779 1.00 0.00 C HETATM 47 O17 UNL 1 -8.450 4.186 -3.309 1.00 0.00 O HETATM 48 C31 UNL 1 -7.384 2.010 -3.289 1.00 0.00 C HETATM 49 C32 UNL 1 -6.452 1.094 -2.772 1.00 0.00 C HETATM 50 O18 UNL 1 -6.353 -0.097 -3.277 1.00 0.00 O1+ HETATM 51 C33 UNL 1 -5.490 -0.977 -2.824 1.00 0.00 C HETATM 52 C34 UNL 1 -5.436 -2.309 -3.451 1.00 0.00 C HETATM 53 C35 UNL 1 -6.264 -2.522 -4.542 1.00 0.00 C HETATM 54 C36 UNL 1 -6.301 -3.721 -5.198 1.00 0.00 C HETATM 55 C37 UNL 1 -5.491 -4.763 -4.767 1.00 0.00 C HETATM 56 O19 UNL 1 -5.530 -5.993 -5.441 1.00 0.00 O HETATM 57 C38 UNL 1 -4.659 -4.595 -3.692 1.00 0.00 C HETATM 58 O20 UNL 1 -3.833 -5.600 -3.222 1.00 0.00 O HETATM 59 C39 UNL 1 -4.665 -3.343 -3.061 1.00 0.00 C HETATM 60 C40 UNL 1 -2.329 -2.387 0.408 1.00 0.00 C HETATM 61 O21 UNL 1 -2.958 -2.835 1.603 1.00 0.00 O HETATM 62 C41 UNL 1 -3.424 -4.110 1.409 1.00 0.00 C HETATM 63 O22 UNL 1 -2.773 -5.015 2.280 1.00 0.00 O HETATM 64 C42 UNL 1 -2.901 -6.281 1.736 1.00 0.00 C HETATM 65 C43 UNL 1 -2.075 -7.276 2.541 1.00 0.00 C HETATM 66 O23 UNL 1 -2.494 -7.329 3.871 1.00 0.00 O HETATM 67 C44 UNL 1 -4.344 -6.749 1.739 1.00 0.00 C HETATM 68 O24 UNL 1 -4.436 -7.837 0.869 1.00 0.00 O HETATM 69 C45 UNL 1 -5.284 -5.686 1.268 1.00 0.00 C HETATM 70 O25 UNL 1 -6.587 -5.900 1.723 1.00 0.00 O HETATM 71 C46 UNL 1 -4.903 -4.286 1.679 1.00 0.00 C HETATM 72 O26 UNL 1 -5.095 -4.033 3.028 1.00 0.00 O HETATM 73 C47 UNL 1 -0.852 -2.452 0.603 1.00 0.00 C HETATM 74 O27 UNL 1 -0.612 -2.205 1.974 1.00 0.00 O HETATM 75 C48 UNL 1 -0.056 -1.414 -0.185 1.00 0.00 C HETATM 76 O28 UNL 1 1.195 -1.375 0.404 1.00 0.00 O HETATM 77 H1 UNL 1 3.931 1.546 -0.243 1.00 0.00 H HETATM 78 H2 UNL 1 4.236 -0.479 -2.430 1.00 0.00 H HETATM 79 H3 UNL 1 6.457 -0.997 -3.051 1.00 0.00 H HETATM 80 H4 UNL 1 8.946 -0.790 -2.775 1.00 0.00 H HETATM 81 H5 UNL 1 10.308 1.892 0.590 1.00 0.00 H HETATM 82 H6 UNL 1 11.451 0.904 2.352 1.00 0.00 H HETATM 83 H7 UNL 1 14.415 0.752 1.564 1.00 0.00 H HETATM 84 H8 UNL 1 13.705 1.090 3.161 1.00 0.00 H HETATM 85 H9 UNL 1 13.207 -1.241 1.555 1.00 0.00 H HETATM 86 H10 UNL 1 13.246 2.990 2.101 1.00 0.00 H HETATM 87 H11 UNL 1 11.517 3.556 3.181 1.00 0.00 H HETATM 88 H12 UNL 1 11.901 4.299 0.260 1.00 0.00 H HETATM 89 H13 UNL 1 13.948 2.757 -0.799 1.00 0.00 H HETATM 90 H14 UNL 1 12.398 2.072 -1.611 1.00 0.00 H HETATM 91 H15 UNL 1 10.552 4.129 -1.039 1.00 0.00 H HETATM 92 H16 UNL 1 8.301 1.975 0.399 1.00 0.00 H HETATM 93 H17 UNL 1 5.912 1.760 0.107 1.00 0.00 H HETATM 94 H18 UNL 1 -0.476 1.195 -1.888 1.00 0.00 H HETATM 95 H19 UNL 1 -0.618 2.028 -0.348 1.00 0.00 H HETATM 96 H20 UNL 1 -0.862 0.124 0.969 1.00 0.00 H HETATM 97 H21 UNL 1 -3.630 -0.675 0.652 1.00 0.00 H HETATM 98 H22 UNL 1 -4.120 0.962 -0.398 1.00 0.00 H HETATM 99 H23 UNL 1 -5.384 5.166 -0.089 1.00 0.00 H HETATM 100 H24 UNL 1 -4.240 6.758 0.448 1.00 0.00 H HETATM 101 H25 UNL 1 -1.495 6.119 1.646 1.00 0.00 H HETATM 102 H26 UNL 1 -1.926 6.785 -0.012 1.00 0.00 H HETATM 103 H27 UNL 1 -2.016 8.180 2.443 1.00 0.00 H HETATM 104 H28 UNL 1 -4.303 7.312 2.711 1.00 0.00 H HETATM 105 H29 UNL 1 -3.401 6.249 4.291 1.00 0.00 H HETATM 106 H30 UNL 1 -6.241 6.307 2.061 1.00 0.00 H HETATM 107 H31 UNL 1 -6.940 5.288 3.891 1.00 0.00 H HETATM 108 H32 UNL 1 -6.694 4.136 1.487 1.00 0.00 H HETATM 109 H33 UNL 1 -6.060 2.735 2.950 1.00 0.00 H HETATM 110 H34 UNL 1 -6.801 4.674 -1.324 1.00 0.00 H HETATM 111 H35 UNL 1 -8.100 4.762 -4.070 1.00 0.00 H HETATM 112 H36 UNL 1 -8.029 1.724 -4.107 1.00 0.00 H HETATM 113 H37 UNL 1 -6.910 -1.726 -4.901 1.00 0.00 H HETATM 114 H38 UNL 1 -6.964 -3.861 -6.059 1.00 0.00 H HETATM 115 H39 UNL 1 -6.153 -6.098 -6.233 1.00 0.00 H HETATM 116 H40 UNL 1 -3.781 -6.507 -3.620 1.00 0.00 H HETATM 117 H41 UNL 1 -3.999 -3.278 -2.230 1.00 0.00 H HETATM 118 H42 UNL 1 -2.527 -3.234 -0.343 1.00 0.00 H HETATM 119 H43 UNL 1 -3.233 -4.527 0.395 1.00 0.00 H HETATM 120 H44 UNL 1 -2.491 -6.312 0.711 1.00 0.00 H HETATM 121 H45 UNL 1 -2.184 -8.282 2.113 1.00 0.00 H HETATM 122 H46 UNL 1 -1.005 -6.983 2.452 1.00 0.00 H HETATM 123 H47 UNL 1 -2.505 -8.248 4.224 1.00 0.00 H HETATM 124 H48 UNL 1 -4.650 -7.096 2.739 1.00 0.00 H HETATM 125 H49 UNL 1 -3.938 -7.663 0.007 1.00 0.00 H HETATM 126 H50 UNL 1 -5.341 -5.677 0.145 1.00 0.00 H HETATM 127 H51 UNL 1 -6.617 -6.854 2.035 1.00 0.00 H HETATM 128 H52 UNL 1 -5.510 -3.595 1.049 1.00 0.00 H HETATM 129 H53 UNL 1 -5.772 -3.315 3.172 1.00 0.00 H HETATM 130 H54 UNL 1 -0.393 -3.434 0.376 1.00 0.00 H HETATM 131 H55 UNL 1 -0.139 -2.940 2.396 1.00 0.00 H HETATM 132 H56 UNL 1 0.029 -1.822 -1.199 1.00 0.00 H HETATM 133 H57 UNL 1 1.149 -1.445 1.390 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 23 CONECT 3 4 4 77 CONECT 4 5 78 CONECT 5 6 6 22 CONECT 6 7 79 CONECT 7 8 8 80 CONECT 8 9 21 CONECT 9 10 CONECT 10 11 19 81 CONECT 11 12 CONECT 12 13 15 82 CONECT 13 14 83 84 CONECT 14 85 CONECT 15 16 17 86 CONECT 16 87 CONECT 17 18 19 88 CONECT 18 89 CONECT 19 20 90 CONECT 20 91 CONECT 21 22 22 92 CONECT 22 93 CONECT 23 24 CONECT 24 25 94 95 CONECT 25 26 75 96 CONECT 26 27 CONECT 27 28 60 97 CONECT 28 29 CONECT 29 30 30 51 CONECT 30 31 98 CONECT 31 32 32 49 CONECT 32 33 45 CONECT 33 34 CONECT 34 35 43 99 CONECT 35 36 CONECT 36 37 39 100 CONECT 37 38 101 102 CONECT 38 103 CONECT 39 40 41 104 CONECT 40 105 CONECT 41 42 43 106 CONECT 42 107 CONECT 43 44 108 CONECT 44 109 CONECT 45 46 46 110 CONECT 46 47 48 CONECT 47 111 CONECT 48 49 49 112 CONECT 49 50 CONECT 50 51 51 CONECT 51 52 CONECT 52 53 53 59 CONECT 53 54 113 CONECT 54 55 55 114 CONECT 55 56 57 CONECT 56 115 CONECT 57 58 59 59 CONECT 58 116 CONECT 59 117 CONECT 60 61 73 118 CONECT 61 62 CONECT 62 63 71 119 CONECT 63 64 CONECT 64 65 67 120 CONECT 65 66 121 122 CONECT 66 123 CONECT 67 68 69 124 CONECT 68 125 CONECT 69 70 71 126 CONECT 70 127 CONECT 71 72 128 CONECT 72 129 CONECT 73 74 75 130 CONECT 74 131 CONECT 75 76 132 CONECT 76 133 END