COMPND HMDB0295747 HETATM 1 C1 UNL 1 17.780 2.478 -0.818 1.00 0.00 C HETATM 2 C2 UNL 1 16.847 2.102 0.343 1.00 0.00 C HETATM 3 C3 UNL 1 15.488 2.380 -0.096 1.00 0.00 C HETATM 4 C4 UNL 1 14.548 1.469 -0.182 1.00 0.00 C HETATM 5 C5 UNL 1 14.765 0.066 0.154 1.00 0.00 C HETATM 6 C6 UNL 1 14.461 -0.765 -1.104 1.00 0.00 C HETATM 7 O1 UNL 1 15.376 -0.290 -2.070 1.00 0.00 O HETATM 8 C7 UNL 1 13.102 -0.488 -1.629 1.00 0.00 C HETATM 9 C8 UNL 1 12.030 -0.361 -0.874 1.00 0.00 C HETATM 10 C9 UNL 1 10.711 -0.085 -1.478 1.00 0.00 C HETATM 11 C10 UNL 1 9.678 0.032 -0.672 1.00 0.00 C HETATM 12 C11 UNL 1 8.365 0.301 -1.194 1.00 0.00 C HETATM 13 C12 UNL 1 7.289 0.430 -0.446 1.00 0.00 C HETATM 14 C13 UNL 1 7.357 0.307 0.987 1.00 0.00 C HETATM 15 C14 UNL 1 6.262 0.442 1.712 1.00 0.00 C HETATM 16 C15 UNL 1 4.944 0.717 1.128 1.00 0.00 C HETATM 17 O2 UNL 1 4.515 -0.237 0.250 1.00 0.00 O HETATM 18 C16 UNL 1 3.897 0.922 2.221 1.00 0.00 C HETATM 19 O3 UNL 1 4.336 1.930 3.100 1.00 0.00 O HETATM 20 C17 UNL 1 3.664 -0.287 3.059 1.00 0.00 C HETATM 21 C18 UNL 1 3.172 -1.456 2.290 1.00 0.00 C HETATM 22 C19 UNL 1 1.840 -1.102 1.647 1.00 0.00 C HETATM 23 C20 UNL 1 1.374 -2.282 0.891 1.00 0.00 C HETATM 24 O4 UNL 1 2.097 -3.277 0.772 1.00 0.00 O HETATM 25 O5 UNL 1 0.133 -2.261 0.325 1.00 0.00 O HETATM 26 C21 UNL 1 -0.463 -3.265 -0.412 1.00 0.00 C HETATM 27 C22 UNL 1 -1.536 -3.930 0.500 1.00 0.00 C HETATM 28 O6 UNL 1 -0.947 -4.453 1.630 1.00 0.00 O HETATM 29 C23 UNL 1 -1.018 -2.962 -1.734 1.00 0.00 C HETATM 30 O7 UNL 1 -2.014 -2.059 -1.888 1.00 0.00 O HETATM 31 C24 UNL 1 -1.936 -0.731 -1.594 1.00 0.00 C HETATM 32 O8 UNL 1 -0.813 -0.377 -1.160 1.00 0.00 O HETATM 33 C25 UNL 1 -3.007 0.276 -1.733 1.00 0.00 C HETATM 34 C26 UNL 1 -4.364 -0.286 -2.035 1.00 0.00 C HETATM 35 C27 UNL 1 -4.843 -1.236 -0.966 1.00 0.00 C HETATM 36 C28 UNL 1 -6.195 -1.809 -1.190 1.00 0.00 C HETATM 37 C29 UNL 1 -7.310 -0.815 -1.254 1.00 0.00 C HETATM 38 C30 UNL 1 -7.467 0.007 -0.019 1.00 0.00 C HETATM 39 C31 UNL 1 -8.594 0.983 -0.117 1.00 0.00 C HETATM 40 C32 UNL 1 -9.951 0.330 -0.340 1.00 0.00 C HETATM 41 C33 UNL 1 -10.270 -0.610 0.774 1.00 0.00 C HETATM 42 C34 UNL 1 -11.595 -1.263 0.634 1.00 0.00 C HETATM 43 C35 UNL 1 -12.846 -0.532 0.760 1.00 0.00 C HETATM 44 C36 UNL 1 -13.140 0.634 -0.119 1.00 0.00 C HETATM 45 C37 UNL 1 -14.571 1.145 0.142 1.00 0.00 C HETATM 46 C38 UNL 1 -14.830 2.307 -0.760 1.00 0.00 C HETATM 47 C39 UNL 1 -13.871 3.422 -0.502 1.00 0.00 C HETATM 48 C40 UNL 1 -13.952 3.933 0.925 1.00 0.00 C HETATM 49 H1 UNL 1 17.686 1.725 -1.625 1.00 0.00 H HETATM 50 H2 UNL 1 18.829 2.581 -0.457 1.00 0.00 H HETATM 51 H3 UNL 1 17.395 3.435 -1.222 1.00 0.00 H HETATM 52 H4 UNL 1 17.082 1.134 0.755 1.00 0.00 H HETATM 53 H5 UNL 1 17.127 2.856 1.148 1.00 0.00 H HETATM 54 H6 UNL 1 15.267 3.429 -0.365 1.00 0.00 H HETATM 55 H7 UNL 1 13.538 1.789 -0.530 1.00 0.00 H HETATM 56 H8 UNL 1 15.766 -0.225 0.457 1.00 0.00 H HETATM 57 H9 UNL 1 13.996 -0.216 0.914 1.00 0.00 H HETATM 58 H10 UNL 1 14.654 -1.832 -0.928 1.00 0.00 H HETATM 59 H11 UNL 1 15.443 0.704 -1.929 1.00 0.00 H HETATM 60 H12 UNL 1 12.940 -0.375 -2.711 1.00 0.00 H HETATM 61 H13 UNL 1 12.130 -0.464 0.199 1.00 0.00 H HETATM 62 H14 UNL 1 10.652 0.008 -2.553 1.00 0.00 H HETATM 63 H15 UNL 1 9.845 -0.077 0.376 1.00 0.00 H HETATM 64 H16 UNL 1 8.271 0.400 -2.282 1.00 0.00 H HETATM 65 H17 UNL 1 6.351 0.631 -0.935 1.00 0.00 H HETATM 66 H18 UNL 1 8.293 0.102 1.517 1.00 0.00 H HETATM 67 H19 UNL 1 6.337 0.345 2.796 1.00 0.00 H HETATM 68 H20 UNL 1 4.965 1.694 0.562 1.00 0.00 H HETATM 69 H21 UNL 1 3.896 0.164 -0.412 1.00 0.00 H HETATM 70 H22 UNL 1 2.997 1.323 1.734 1.00 0.00 H HETATM 71 H23 UNL 1 4.703 2.668 2.584 1.00 0.00 H HETATM 72 H24 UNL 1 2.899 -0.077 3.855 1.00 0.00 H HETATM 73 H25 UNL 1 4.563 -0.606 3.627 1.00 0.00 H HETATM 74 H26 UNL 1 2.942 -2.270 3.059 1.00 0.00 H HETATM 75 H27 UNL 1 3.866 -1.934 1.602 1.00 0.00 H HETATM 76 H28 UNL 1 1.882 -0.195 1.030 1.00 0.00 H HETATM 77 H29 UNL 1 1.162 -0.853 2.499 1.00 0.00 H HETATM 78 H30 UNL 1 0.280 -4.085 -0.515 1.00 0.00 H HETATM 79 H31 UNL 1 -2.352 -3.205 0.697 1.00 0.00 H HETATM 80 H32 UNL 1 -2.004 -4.773 -0.050 1.00 0.00 H HETATM 81 H33 UNL 1 -0.420 -3.801 2.138 1.00 0.00 H HETATM 82 H34 UNL 1 -1.338 -3.946 -2.193 1.00 0.00 H HETATM 83 H35 UNL 1 -0.152 -2.653 -2.395 1.00 0.00 H HETATM 84 H36 UNL 1 -2.710 1.015 -2.500 1.00 0.00 H HETATM 85 H37 UNL 1 -3.022 0.848 -0.761 1.00 0.00 H HETATM 86 H38 UNL 1 -5.045 0.583 -2.175 1.00 0.00 H HETATM 87 H39 UNL 1 -4.313 -0.820 -2.985 1.00 0.00 H HETATM 88 H40 UNL 1 -4.131 -2.089 -0.947 1.00 0.00 H HETATM 89 H41 UNL 1 -4.732 -0.779 0.063 1.00 0.00 H HETATM 90 H42 UNL 1 -6.165 -2.388 -2.139 1.00 0.00 H HETATM 91 H43 UNL 1 -6.381 -2.554 -0.389 1.00 0.00 H HETATM 92 H44 UNL 1 -7.175 -0.172 -2.144 1.00 0.00 H HETATM 93 H45 UNL 1 -8.243 -1.392 -1.412 1.00 0.00 H HETATM 94 H46 UNL 1 -7.626 -0.621 0.881 1.00 0.00 H HETATM 95 H47 UNL 1 -6.558 0.606 0.226 1.00 0.00 H HETATM 96 H48 UNL 1 -8.697 1.591 0.795 1.00 0.00 H HETATM 97 H49 UNL 1 -8.408 1.647 -0.987 1.00 0.00 H HETATM 98 H50 UNL 1 -10.634 1.133 -0.561 1.00 0.00 H HETATM 99 H51 UNL 1 -9.926 -0.302 -1.274 1.00 0.00 H HETATM 100 H52 UNL 1 -10.139 -0.126 1.782 1.00 0.00 H HETATM 101 H53 UNL 1 -9.456 -1.401 0.760 1.00 0.00 H HETATM 102 H54 UNL 1 -11.596 -1.910 -0.315 1.00 0.00 H HETATM 103 H55 UNL 1 -11.621 -2.094 1.434 1.00 0.00 H HETATM 104 H56 UNL 1 -12.962 -0.219 1.848 1.00 0.00 H HETATM 105 H57 UNL 1 -13.686 -1.270 0.562 1.00 0.00 H HETATM 106 H58 UNL 1 -12.532 1.487 0.291 1.00 0.00 H HETATM 107 H59 UNL 1 -13.010 0.399 -1.153 1.00 0.00 H HETATM 108 H60 UNL 1 -15.232 0.285 -0.056 1.00 0.00 H HETATM 109 H61 UNL 1 -14.675 1.436 1.212 1.00 0.00 H HETATM 110 H62 UNL 1 -14.632 1.943 -1.809 1.00 0.00 H HETATM 111 H63 UNL 1 -15.885 2.629 -0.730 1.00 0.00 H HETATM 112 H64 UNL 1 -12.817 3.191 -0.715 1.00 0.00 H HETATM 113 H65 UNL 1 -14.101 4.319 -1.154 1.00 0.00 H HETATM 114 H66 UNL 1 -13.246 4.807 0.982 1.00 0.00 H HETATM 115 H67 UNL 1 -13.641 3.144 1.611 1.00 0.00 H HETATM 116 H68 UNL 1 -14.991 4.275 1.111 1.00 0.00 H CONECT 1 2 49 50 51 CONECT 2 3 52 53 CONECT 3 4 4 54 CONECT 4 5 55 CONECT 5 6 56 57 CONECT 6 7 8 58 CONECT 7 59 CONECT 8 9 9 60 CONECT 9 10 61 CONECT 10 11 11 62 CONECT 11 12 63 CONECT 12 13 13 64 CONECT 13 14 65 CONECT 14 15 15 66 CONECT 15 16 67 CONECT 16 17 18 68 CONECT 17 69 CONECT 18 19 20 70 CONECT 19 71 CONECT 20 21 72 73 CONECT 21 22 74 75 CONECT 22 23 76 77 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 29 78 CONECT 27 28 79 80 CONECT 28 81 CONECT 29 30 82 83 CONECT 30 31 CONECT 31 32 32 33 CONECT 33 34 84 85 CONECT 34 35 86 87 CONECT 35 36 88 89 CONECT 36 37 90 91 CONECT 37 38 92 93 CONECT 38 39 94 95 CONECT 39 40 96 97 CONECT 40 41 98 99 CONECT 41 42 100 101 CONECT 42 43 102 103 CONECT 43 44 104 105 CONECT 44 45 106 107 CONECT 45 46 108 109 CONECT 46 47 110 111 CONECT 47 48 112 113 CONECT 48 114 115 116 END