COMPND HMDB0282717 HETATM 1 C1 UNL 1 12.609 6.239 2.436 1.00 0.00 C HETATM 2 C2 UNL 1 12.058 5.182 1.464 1.00 0.00 C HETATM 3 C3 UNL 1 13.140 4.492 0.757 1.00 0.00 C HETATM 4 C4 UNL 1 13.292 3.189 0.876 1.00 0.00 C HETATM 5 C5 UNL 1 12.530 2.245 1.632 1.00 0.00 C HETATM 6 C6 UNL 1 11.812 1.210 0.906 1.00 0.00 C HETATM 7 C7 UNL 1 11.634 0.979 -0.362 1.00 0.00 C HETATM 8 C8 UNL 1 12.121 1.727 -1.480 1.00 0.00 C HETATM 9 C9 UNL 1 11.196 2.375 -2.416 1.00 0.00 C HETATM 10 C10 UNL 1 9.936 2.440 -2.390 1.00 0.00 C HETATM 11 C11 UNL 1 8.959 1.904 -1.431 1.00 0.00 C HETATM 12 C12 UNL 1 8.088 1.003 -2.216 1.00 0.00 C HETATM 13 C13 UNL 1 7.837 -0.241 -1.950 1.00 0.00 C HETATM 14 C14 UNL 1 8.372 -0.959 -0.801 1.00 0.00 C HETATM 15 C15 UNL 1 7.293 -1.592 0.023 1.00 0.00 C HETATM 16 C16 UNL 1 6.259 -0.738 0.614 1.00 0.00 C HETATM 17 C17 UNL 1 5.334 0.008 -0.276 1.00 0.00 C HETATM 18 C18 UNL 1 4.553 -0.900 -1.201 1.00 0.00 C HETATM 19 C19 UNL 1 3.636 -0.058 -2.044 1.00 0.00 C HETATM 20 C20 UNL 1 2.593 0.654 -1.261 1.00 0.00 C HETATM 21 O1 UNL 1 2.788 1.791 -0.833 1.00 0.00 O HETATM 22 O2 UNL 1 1.422 -0.003 -1.041 1.00 0.00 O HETATM 23 C21 UNL 1 0.293 0.467 -0.340 1.00 0.00 C HETATM 24 C22 UNL 1 -0.700 -0.663 -0.404 1.00 0.00 C HETATM 25 C23 UNL 1 -0.766 -1.200 -1.838 1.00 0.00 C HETATM 26 O3 UNL 1 -1.438 -2.416 -1.878 1.00 0.00 O HETATM 27 P1 UNL 1 -1.444 -2.947 -3.485 1.00 0.00 P HETATM 28 O4 UNL 1 -0.194 -2.452 -4.184 1.00 0.00 O HETATM 29 O5 UNL 1 -2.788 -2.359 -4.296 1.00 0.00 O HETATM 30 O6 UNL 1 -1.376 -4.635 -3.462 1.00 0.00 O HETATM 31 C24 UNL 1 -0.109 -4.997 -3.057 1.00 0.00 C HETATM 32 C25 UNL 1 0.095 -6.492 -2.986 1.00 0.00 C HETATM 33 N1 UNL 1 -0.808 -7.115 -2.058 1.00 0.00 N HETATM 34 C26 UNL 1 1.497 -6.769 -2.550 1.00 0.00 C HETATM 35 O7 UNL 1 2.457 -6.291 -3.224 1.00 0.00 O HETATM 36 O8 UNL 1 1.756 -7.534 -1.433 1.00 0.00 O HETATM 37 O9 UNL 1 -1.950 -0.441 0.147 1.00 0.00 O HETATM 38 C27 UNL 1 -2.528 -1.180 1.148 1.00 0.00 C HETATM 39 O10 UNL 1 -1.874 -2.142 1.641 1.00 0.00 O HETATM 40 C28 UNL 1 -3.922 -0.904 1.689 1.00 0.00 C HETATM 41 C29 UNL 1 -4.820 -1.641 0.730 1.00 0.00 C HETATM 42 C30 UNL 1 -6.279 -1.587 1.003 1.00 0.00 C HETATM 43 C31 UNL 1 -6.555 -2.173 2.313 1.00 0.00 C HETATM 44 C32 UNL 1 -7.149 -1.609 3.342 1.00 0.00 C HETATM 45 C33 UNL 1 -7.639 -0.244 3.315 1.00 0.00 C HETATM 46 C34 UNL 1 -9.050 -0.006 3.403 1.00 0.00 C HETATM 47 C35 UNL 1 -10.032 -0.858 3.414 1.00 0.00 C HETATM 48 C36 UNL 1 -10.099 -2.282 3.341 1.00 0.00 C HETATM 49 C37 UNL 1 -10.781 -2.956 2.233 1.00 0.00 C HETATM 50 C38 UNL 1 -11.347 -2.499 1.179 1.00 0.00 C HETATM 51 C39 UNL 1 -11.430 -1.105 0.839 1.00 0.00 C HETATM 52 C40 UNL 1 -12.054 -0.704 -0.280 1.00 0.00 C HETATM 53 C41 UNL 1 -12.115 0.711 -0.586 1.00 0.00 C HETATM 54 O11 UNL 1 -12.694 1.085 -1.621 1.00 0.00 O HETATM 55 C42 UNL 1 -11.504 1.695 0.312 1.00 0.00 C HETATM 56 C43 UNL 1 -11.768 3.114 -0.187 1.00 0.00 C HETATM 57 C44 UNL 1 -11.135 4.111 0.770 1.00 0.00 C HETATM 58 C45 UNL 1 -11.358 5.539 0.346 1.00 0.00 C HETATM 59 C46 UNL 1 -10.778 5.865 -0.991 1.00 0.00 C HETATM 60 H1 UNL 1 13.542 6.610 1.988 1.00 0.00 H HETATM 61 H2 UNL 1 11.912 7.097 2.519 1.00 0.00 H HETATM 62 H3 UNL 1 12.717 5.811 3.454 1.00 0.00 H HETATM 63 H4 UNL 1 11.551 5.826 0.675 1.00 0.00 H HETATM 64 H5 UNL 1 11.264 4.586 1.885 1.00 0.00 H HETATM 65 H6 UNL 1 13.843 5.054 0.111 1.00 0.00 H HETATM 66 H7 UNL 1 14.201 2.796 0.354 1.00 0.00 H HETATM 67 H8 UNL 1 13.194 1.687 2.396 1.00 0.00 H HETATM 68 H9 UNL 1 11.758 2.722 2.311 1.00 0.00 H HETATM 69 H10 UNL 1 11.288 0.418 1.586 1.00 0.00 H HETATM 70 H11 UNL 1 11.056 0.023 -0.571 1.00 0.00 H HETATM 71 H12 UNL 1 12.648 0.907 -2.154 1.00 0.00 H HETATM 72 H13 UNL 1 12.997 2.390 -1.309 1.00 0.00 H HETATM 73 H14 UNL 1 11.713 2.907 -3.314 1.00 0.00 H HETATM 74 H15 UNL 1 9.390 3.001 -3.245 1.00 0.00 H HETATM 75 H16 UNL 1 8.274 2.796 -1.172 1.00 0.00 H HETATM 76 H17 UNL 1 9.323 1.542 -0.488 1.00 0.00 H HETATM 77 H18 UNL 1 7.609 1.461 -3.123 1.00 0.00 H HETATM 78 H19 UNL 1 7.171 -0.827 -2.658 1.00 0.00 H HETATM 79 H20 UNL 1 8.912 -0.293 -0.077 1.00 0.00 H HETATM 80 H21 UNL 1 9.075 -1.743 -1.169 1.00 0.00 H HETATM 81 H22 UNL 1 6.824 -2.367 -0.653 1.00 0.00 H HETATM 82 H23 UNL 1 7.788 -2.258 0.812 1.00 0.00 H HETATM 83 H24 UNL 1 5.596 -1.368 1.290 1.00 0.00 H HETATM 84 H25 UNL 1 6.686 0.020 1.329 1.00 0.00 H HETATM 85 H26 UNL 1 5.709 0.871 -0.800 1.00 0.00 H HETATM 86 H27 UNL 1 4.528 0.435 0.420 1.00 0.00 H HETATM 87 H28 UNL 1 3.874 -1.484 -0.521 1.00 0.00 H HETATM 88 H29 UNL 1 5.142 -1.545 -1.842 1.00 0.00 H HETATM 89 H30 UNL 1 3.120 -0.726 -2.771 1.00 0.00 H HETATM 90 H31 UNL 1 4.215 0.678 -2.661 1.00 0.00 H HETATM 91 H32 UNL 1 -0.095 1.413 -0.714 1.00 0.00 H HETATM 92 H33 UNL 1 0.604 0.662 0.718 1.00 0.00 H HETATM 93 H34 UNL 1 -0.254 -1.543 0.170 1.00 0.00 H HETATM 94 H35 UNL 1 -1.344 -0.434 -2.409 1.00 0.00 H HETATM 95 H36 UNL 1 0.227 -1.271 -2.283 1.00 0.00 H HETATM 96 H37 UNL 1 -3.635 -2.797 -4.073 1.00 0.00 H HETATM 97 H38 UNL 1 0.065 -4.517 -2.056 1.00 0.00 H HETATM 98 H39 UNL 1 0.649 -4.565 -3.743 1.00 0.00 H HETATM 99 H40 UNL 1 -0.019 -6.946 -3.996 1.00 0.00 H HETATM 100 H41 UNL 1 -0.747 -8.139 -2.036 1.00 0.00 H HETATM 101 H42 UNL 1 -0.786 -6.654 -1.139 1.00 0.00 H HETATM 102 H43 UNL 1 1.353 -8.443 -1.360 1.00 0.00 H HETATM 103 H44 UNL 1 -4.023 -1.305 2.713 1.00 0.00 H HETATM 104 H45 UNL 1 -4.102 0.179 1.730 1.00 0.00 H HETATM 105 H46 UNL 1 -4.456 -2.710 0.730 1.00 0.00 H HETATM 106 H47 UNL 1 -4.635 -1.189 -0.293 1.00 0.00 H HETATM 107 H48 UNL 1 -6.715 -0.597 0.869 1.00 0.00 H HETATM 108 H49 UNL 1 -6.756 -2.289 0.224 1.00 0.00 H HETATM 109 H50 UNL 1 -6.232 -3.212 2.471 1.00 0.00 H HETATM 110 H51 UNL 1 -7.229 -2.192 4.306 1.00 0.00 H HETATM 111 H52 UNL 1 -7.123 0.259 4.237 1.00 0.00 H HETATM 112 H53 UNL 1 -7.189 0.364 2.461 1.00 0.00 H HETATM 113 H54 UNL 1 -9.363 1.075 3.472 1.00 0.00 H HETATM 114 H55 UNL 1 -11.068 -0.360 3.569 1.00 0.00 H HETATM 115 H56 UNL 1 -10.658 -2.694 4.300 1.00 0.00 H HETATM 116 H57 UNL 1 -9.110 -2.794 3.505 1.00 0.00 H HETATM 117 H58 UNL 1 -10.819 -4.103 2.307 1.00 0.00 H HETATM 118 H59 UNL 1 -11.829 -3.199 0.435 1.00 0.00 H HETATM 119 H60 UNL 1 -11.005 -0.321 1.405 1.00 0.00 H HETATM 120 H61 UNL 1 -12.484 -1.437 -0.913 1.00 0.00 H HETATM 121 H62 UNL 1 -10.392 1.536 0.373 1.00 0.00 H HETATM 122 H63 UNL 1 -11.893 1.632 1.357 1.00 0.00 H HETATM 123 H64 UNL 1 -11.340 3.219 -1.193 1.00 0.00 H HETATM 124 H65 UNL 1 -12.846 3.313 -0.195 1.00 0.00 H HETATM 125 H66 UNL 1 -10.026 3.930 0.844 1.00 0.00 H HETATM 126 H67 UNL 1 -11.615 3.968 1.759 1.00 0.00 H HETATM 127 H68 UNL 1 -12.453 5.735 0.367 1.00 0.00 H HETATM 128 H69 UNL 1 -10.882 6.207 1.095 1.00 0.00 H HETATM 129 H70 UNL 1 -10.243 6.851 -0.990 1.00 0.00 H HETATM 130 H71 UNL 1 -9.992 5.117 -1.270 1.00 0.00 H HETATM 131 H72 UNL 1 -11.537 5.889 -1.799 1.00 0.00 H CONECT 1 2 60 61 62 CONECT 2 3 63 64 CONECT 3 4 4 65 CONECT 4 5 66 CONECT 5 6 67 68 CONECT 6 7 7 69 CONECT 7 8 70 CONECT 8 9 71 72 CONECT 9 10 10 73 CONECT 10 11 74 CONECT 11 12 75 76 CONECT 12 13 13 77 CONECT 13 14 78 CONECT 14 15 79 80 CONECT 15 16 81 82 CONECT 16 17 83 84 CONECT 17 18 85 86 CONECT 18 19 87 88 CONECT 19 20 89 90 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 91 92 CONECT 24 25 37 93 CONECT 25 26 94 95 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 96 CONECT 30 31 CONECT 31 32 97 98 CONECT 32 33 34 99 CONECT 33 100 101 CONECT 34 35 35 36 CONECT 36 102 CONECT 37 38 CONECT 38 39 39 40 CONECT 40 41 103 104 CONECT 41 42 105 106 CONECT 42 43 107 108 CONECT 43 44 44 109 CONECT 44 45 110 CONECT 45 46 111 112 CONECT 46 47 47 113 CONECT 47 48 114 CONECT 48 49 115 116 CONECT 49 50 50 117 CONECT 50 51 118 CONECT 51 52 52 119 CONECT 52 53 120 CONECT 53 54 54 55 CONECT 55 56 121 122 CONECT 56 57 123 124 CONECT 57 58 125 126 CONECT 58 59 127 128 CONECT 59 129 130 131 END