COMPND HMDB0247980 HETATM 1 C1 UNL 1 10.991 2.711 0.309 1.00 0.00 C HETATM 2 S1 UNL 1 11.462 1.320 -0.735 1.00 0.00 S HETATM 3 C2 UNL 1 10.548 -0.166 -0.606 1.00 0.00 C HETATM 4 C3 UNL 1 9.502 -0.463 -1.712 1.00 0.00 C HETATM 5 C4 UNL 1 8.618 0.653 -1.806 1.00 0.00 C HETATM 6 N1 UNL 1 8.156 0.765 -0.293 1.00 0.00 N HETATM 7 C5 UNL 1 7.298 0.785 -2.472 1.00 0.00 C HETATM 8 O1 UNL 1 7.074 1.315 -3.600 1.00 0.00 O HETATM 9 N2 UNL 1 6.158 0.315 -1.687 1.00 0.00 N HETATM 10 C6 UNL 1 4.775 0.483 -1.797 1.00 0.00 C HETATM 11 C7 UNL 1 4.502 0.921 -0.315 1.00 0.00 C HETATM 12 C8 UNL 1 4.896 1.915 0.564 1.00 0.00 C HETATM 13 C9 UNL 1 6.084 2.172 1.396 1.00 0.00 C HETATM 14 O2 UNL 1 6.698 3.315 1.261 1.00 0.00 O HETATM 15 O3 UNL 1 6.555 1.320 2.290 1.00 0.00 O HETATM 16 C10 UNL 1 3.867 -0.647 -2.132 1.00 0.00 C HETATM 17 O4 UNL 1 4.173 -1.685 -2.736 1.00 0.00 O HETATM 18 N3 UNL 1 2.507 -0.646 -1.690 1.00 0.00 N HETATM 19 C11 UNL 1 1.481 -1.635 -1.890 1.00 0.00 C HETATM 20 C12 UNL 1 2.041 -3.057 -1.532 1.00 0.00 C HETATM 21 C13 UNL 1 2.462 -3.271 -0.173 1.00 0.00 C HETATM 22 C14 UNL 1 2.191 -2.138 0.668 1.00 0.00 C HETATM 23 N4 UNL 1 2.538 -2.517 1.865 1.00 0.00 N HETATM 24 C15 UNL 1 3.009 -3.717 1.960 1.00 0.00 C HETATM 25 N5 UNL 1 2.945 -4.178 0.667 1.00 0.00 N HETATM 26 C16 UNL 1 0.414 -1.169 -0.913 1.00 0.00 C HETATM 27 O5 UNL 1 -0.201 -1.985 -0.216 1.00 0.00 O HETATM 28 N6 UNL 1 0.101 0.268 -0.845 1.00 0.00 N HETATM 29 C17 UNL 1 -0.632 1.127 -0.101 1.00 0.00 C HETATM 30 C18 UNL 1 0.026 1.930 1.047 1.00 0.00 C HETATM 31 C19 UNL 1 0.725 1.010 2.031 1.00 0.00 C HETATM 32 C20 UNL 1 1.961 1.307 2.200 1.00 0.00 C HETATM 33 C21 UNL 1 2.959 0.516 2.780 1.00 0.00 C HETATM 34 C22 UNL 1 2.446 -0.771 3.256 1.00 0.00 C HETATM 35 C23 UNL 1 1.139 -1.039 3.067 1.00 0.00 C HETATM 36 C24 UNL 1 0.151 -0.193 2.451 1.00 0.00 C HETATM 37 C25 UNL 1 -1.794 0.530 0.629 1.00 0.00 C HETATM 38 O6 UNL 1 -2.051 0.561 1.756 1.00 0.00 O HETATM 39 N7 UNL 1 -2.560 -0.231 -0.309 1.00 0.00 N HETATM 40 C26 UNL 1 -3.603 -1.083 -0.844 1.00 0.00 C HETATM 41 C27 UNL 1 -3.508 -2.203 0.155 1.00 0.00 C HETATM 42 C28 UNL 1 -3.551 -3.464 -0.663 1.00 0.00 C HETATM 43 C29 UNL 1 -4.785 -3.892 -1.245 1.00 0.00 C HETATM 44 N8 UNL 1 -5.844 -4.400 -0.375 1.00 0.00 N HETATM 45 C30 UNL 1 -5.864 -5.701 -0.203 1.00 0.00 C HETATM 46 N9 UNL 1 -6.865 -6.296 0.669 1.00 0.00 N HETATM 47 N10 UNL 1 -4.924 -6.489 -0.879 1.00 0.00 N HETATM 48 C31 UNL 1 -4.751 -0.200 -1.020 1.00 0.00 C HETATM 49 O7 UNL 1 -4.815 0.587 -2.018 1.00 0.00 O HETATM 50 N11 UNL 1 -5.813 -0.176 -0.119 1.00 0.00 N HETATM 51 C32 UNL 1 -6.875 0.793 -0.083 1.00 0.00 C HETATM 52 C33 UNL 1 -6.164 2.100 -0.619 1.00 0.00 C HETATM 53 C34 UNL 1 -6.987 3.244 -0.876 1.00 0.00 C HETATM 54 C35 UNL 1 -7.143 3.726 -2.220 1.00 0.00 C HETATM 55 N12 UNL 1 -7.895 4.802 -2.173 1.00 0.00 N HETATM 56 C36 UNL 1 -8.256 5.004 -0.900 1.00 0.00 C HETATM 57 C37 UNL 1 -9.051 6.061 -0.314 1.00 0.00 C HETATM 58 C38 UNL 1 -9.238 5.979 1.094 1.00 0.00 C HETATM 59 C39 UNL 1 -8.662 5.010 1.845 1.00 0.00 C HETATM 60 C40 UNL 1 -7.861 4.050 1.316 1.00 0.00 C HETATM 61 C41 UNL 1 -7.699 4.081 -0.095 1.00 0.00 C HETATM 62 C42 UNL 1 -8.208 0.638 -0.365 1.00 0.00 C HETATM 63 O8 UNL 1 -8.997 0.721 -1.370 1.00 0.00 O HETATM 64 O9 UNL 1 -9.023 0.175 0.804 1.00 0.00 O HETATM 65 H1 UNL 1 10.367 2.426 1.185 1.00 0.00 H HETATM 66 H2 UNL 1 11.953 3.125 0.782 1.00 0.00 H HETATM 67 H3 UNL 1 10.510 3.504 -0.243 1.00 0.00 H HETATM 68 H4 UNL 1 9.980 -0.200 0.398 1.00 0.00 H HETATM 69 H5 UNL 1 11.191 -1.052 -0.511 1.00 0.00 H HETATM 70 H6 UNL 1 8.966 -1.402 -1.274 1.00 0.00 H HETATM 71 H7 UNL 1 10.126 -0.797 -2.548 1.00 0.00 H HETATM 72 H8 UNL 1 9.176 1.632 -1.911 1.00 0.00 H HETATM 73 H9 UNL 1 7.793 -0.158 -0.083 1.00 0.00 H HETATM 74 H10 UNL 1 7.493 1.512 -0.508 1.00 0.00 H HETATM 75 H11 UNL 1 6.462 -0.318 -0.866 1.00 0.00 H HETATM 76 H12 UNL 1 4.540 1.336 -2.533 1.00 0.00 H HETATM 77 H13 UNL 1 3.485 0.417 -0.055 1.00 0.00 H HETATM 78 H14 UNL 1 5.118 -0.079 0.182 1.00 0.00 H HETATM 79 H15 UNL 1 4.091 1.965 1.343 1.00 0.00 H HETATM 80 H16 UNL 1 4.721 2.990 0.046 1.00 0.00 H HETATM 81 H17 UNL 1 7.265 0.719 2.480 1.00 0.00 H HETATM 82 H18 UNL 1 2.184 0.299 -1.204 1.00 0.00 H HETATM 83 H19 UNL 1 1.086 -1.780 -2.874 1.00 0.00 H HETATM 84 H20 UNL 1 1.354 -3.806 -1.902 1.00 0.00 H HETATM 85 H21 UNL 1 3.001 -3.208 -2.175 1.00 0.00 H HETATM 86 H22 UNL 1 1.872 -1.171 0.405 1.00 0.00 H HETATM 87 H23 UNL 1 3.216 -4.055 2.953 1.00 0.00 H HETATM 88 H24 UNL 1 3.360 -5.093 0.474 1.00 0.00 H HETATM 89 H25 UNL 1 0.464 0.737 -1.793 1.00 0.00 H HETATM 90 H26 UNL 1 -1.184 1.923 -0.665 1.00 0.00 H HETATM 91 H27 UNL 1 0.944 2.288 0.369 1.00 0.00 H HETATM 92 H28 UNL 1 -0.382 2.870 1.313 1.00 0.00 H HETATM 93 H29 UNL 1 2.325 2.286 1.788 1.00 0.00 H HETATM 94 H30 UNL 1 3.986 0.691 2.892 1.00 0.00 H HETATM 95 H31 UNL 1 3.265 -1.388 3.620 1.00 0.00 H HETATM 96 H32 UNL 1 0.752 -2.037 3.287 1.00 0.00 H HETATM 97 H33 UNL 1 -0.736 -0.653 2.413 1.00 0.00 H HETATM 98 H34 UNL 1 -3.558 0.677 -0.012 1.00 0.00 H HETATM 99 H35 UNL 1 -3.313 -1.512 -1.870 1.00 0.00 H HETATM 100 H36 UNL 1 -2.619 -2.055 0.772 1.00 0.00 H HETATM 101 H37 UNL 1 -4.360 -2.255 0.805 1.00 0.00 H HETATM 102 H38 UNL 1 -2.984 -2.998 -1.703 1.00 0.00 H HETATM 103 H39 UNL 1 -2.715 -4.099 -0.425 1.00 0.00 H HETATM 104 H40 UNL 1 -5.316 -2.935 -1.720 1.00 0.00 H HETATM 105 H41 UNL 1 -4.626 -4.562 -2.073 1.00 0.00 H HETATM 106 H42 UNL 1 -7.803 -5.986 0.708 1.00 0.00 H HETATM 107 H43 UNL 1 -6.625 -7.161 1.188 1.00 0.00 H HETATM 108 H44 UNL 1 -4.146 -6.971 -0.326 1.00 0.00 H HETATM 109 H45 UNL 1 -4.960 -6.590 -1.921 1.00 0.00 H HETATM 110 H46 UNL 1 -5.780 -0.892 0.698 1.00 0.00 H HETATM 111 H47 UNL 1 -6.880 1.081 1.103 1.00 0.00 H HETATM 112 H48 UNL 1 -5.449 2.315 0.258 1.00 0.00 H HETATM 113 H49 UNL 1 -5.478 1.803 -1.420 1.00 0.00 H HETATM 114 H50 UNL 1 -6.695 3.269 -3.083 1.00 0.00 H HETATM 115 H51 UNL 1 -8.168 5.373 -3.028 1.00 0.00 H HETATM 116 H52 UNL 1 -9.461 6.755 -0.962 1.00 0.00 H HETATM 117 H53 UNL 1 -9.823 6.787 1.495 1.00 0.00 H HETATM 118 H54 UNL 1 -8.807 5.075 2.945 1.00 0.00 H HETATM 119 H55 UNL 1 -7.416 3.283 1.909 1.00 0.00 H HETATM 120 H56 UNL 1 -8.595 -0.729 1.144 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 CONECT 3 4 68 69 CONECT 4 5 70 71 CONECT 5 6 7 72 CONECT 6 73 74 CONECT 7 8 8 9 CONECT 9 10 75 CONECT 10 11 16 76 CONECT 11 12 77 78 CONECT 12 13 79 80 CONECT 13 14 14 15 CONECT 15 81 CONECT 16 17 17 18 CONECT 18 19 82 CONECT 19 20 26 83 CONECT 20 21 84 85 CONECT 21 22 22 25 CONECT 22 23 86 CONECT 23 24 24 CONECT 24 25 87 CONECT 25 88 CONECT 26 27 27 28 CONECT 28 29 89 CONECT 29 30 37 90 CONECT 30 31 91 92 CONECT 31 32 32 36 CONECT 32 33 93 CONECT 33 34 34 94 CONECT 34 35 95 CONECT 35 36 36 96 CONECT 36 97 CONECT 37 38 38 39 CONECT 39 40 98 CONECT 40 41 48 99 CONECT 41 42 100 101 CONECT 42 43 102 103 CONECT 43 44 104 105 CONECT 44 45 45 CONECT 45 46 47 CONECT 46 106 107 CONECT 47 108 109 CONECT 48 49 49 50 CONECT 50 51 110 CONECT 51 52 62 111 CONECT 52 53 112 113 CONECT 53 54 54 61 CONECT 54 55 114 CONECT 55 56 115 CONECT 56 57 57 61 CONECT 57 58 116 CONECT 58 59 59 117 CONECT 59 60 118 CONECT 60 61 61 119 CONECT 62 63 63 64 CONECT 64 120 END