COMPND HMDB0039422 HETATM 1 C1 UNL 1 4.894 1.620 2.243 1.00 0.00 C HETATM 2 C2 UNL 1 6.288 1.161 1.829 1.00 0.00 C HETATM 3 O1 UNL 1 6.774 0.237 2.801 1.00 0.00 O HETATM 4 C3 UNL 1 6.212 0.540 0.486 1.00 0.00 C HETATM 5 N1 UNL 1 5.309 -0.603 0.508 1.00 0.00 N HETATM 6 C4 UNL 1 4.953 -1.293 -0.657 1.00 0.00 C HETATM 7 O2 UNL 1 5.460 -0.937 -1.753 1.00 0.00 O HETATM 8 C5 UNL 1 4.020 -2.413 -0.688 1.00 0.00 C HETATM 9 N2 UNL 1 3.321 -2.691 0.566 1.00 0.00 N HETATM 10 C6 UNL 1 2.432 -1.731 1.105 1.00 0.00 C HETATM 11 O3 UNL 1 2.341 -0.658 0.384 1.00 0.00 O HETATM 12 C7 UNL 1 1.623 -1.805 2.331 1.00 0.00 C HETATM 13 N3 UNL 1 0.217 -1.505 2.102 1.00 0.00 N HETATM 14 C8 UNL 1 -0.470 -1.035 1.005 1.00 0.00 C HETATM 15 O4 UNL 1 0.033 -0.770 -0.087 1.00 0.00 O HETATM 16 C9 UNL 1 -1.966 -0.809 1.051 1.00 0.00 C HETATM 17 C10 UNL 1 -2.561 -1.371 2.331 1.00 0.00 C HETATM 18 C11 UNL 1 -4.064 -1.122 2.358 1.00 0.00 C HETATM 19 C12 UNL 1 -4.609 -1.702 3.608 1.00 0.00 C HETATM 20 O5 UNL 1 -3.895 -2.295 4.430 1.00 0.00 O HETATM 21 O6 UNL 1 -5.959 -1.582 3.874 1.00 0.00 O HETATM 22 N4 UNL 1 -2.596 -1.369 -0.082 1.00 0.00 N HETATM 23 C13 UNL 1 -3.621 -0.906 -0.954 1.00 0.00 C HETATM 24 O7 UNL 1 -4.111 0.208 -0.730 1.00 0.00 O HETATM 25 C14 UNL 1 -4.000 -1.774 -2.020 1.00 0.00 C HETATM 26 C15 UNL 1 -3.763 -1.264 -3.448 1.00 0.00 C HETATM 27 C16 UNL 1 -4.425 -2.415 -4.261 1.00 0.00 C HETATM 28 C17 UNL 1 -5.065 -3.314 -3.184 1.00 0.00 C HETATM 29 N5 UNL 1 -5.392 -2.223 -2.224 1.00 0.00 N HETATM 30 C18 UNL 1 -6.577 -1.779 -1.668 1.00 0.00 C HETATM 31 O8 UNL 1 -6.427 -0.703 -0.926 1.00 0.00 O HETATM 32 C19 UNL 1 -7.955 -2.207 -1.697 1.00 0.00 C HETATM 33 C20 UNL 1 -8.240 -3.267 -2.748 1.00 0.00 C HETATM 34 C21 UNL 1 -8.057 -2.914 -4.130 1.00 0.00 C HETATM 35 O9 UNL 1 -8.101 -3.872 -4.977 1.00 0.00 O HETATM 36 O10 UNL 1 -7.838 -1.665 -4.704 1.00 0.00 O HETATM 37 N6 UNL 1 -8.982 -1.293 -1.489 1.00 0.00 N HETATM 38 C22 UNL 1 -10.008 -0.405 -1.304 1.00 0.00 C HETATM 39 O11 UNL 1 -11.105 -0.288 -1.966 1.00 0.00 O HETATM 40 C23 UNL 1 -9.992 0.645 -0.198 1.00 0.00 C HETATM 41 C24 UNL 1 -11.145 0.153 0.735 1.00 0.00 C HETATM 42 C25 UNL 1 -11.290 1.080 1.899 1.00 0.00 C HETATM 43 C26 UNL 1 -10.625 0.846 3.075 1.00 0.00 C HETATM 44 C27 UNL 1 -10.769 1.732 4.112 1.00 0.00 C HETATM 45 C28 UNL 1 -11.551 2.863 4.058 1.00 0.00 C HETATM 46 O12 UNL 1 -11.693 3.754 5.124 1.00 0.00 O HETATM 47 C29 UNL 1 -12.232 3.106 2.858 1.00 0.00 C HETATM 48 C30 UNL 1 -12.079 2.202 1.815 1.00 0.00 C HETATM 49 N7 UNL 1 -10.523 1.869 -0.752 1.00 0.00 N HETATM 50 C31 UNL 1 -9.927 3.136 -0.570 1.00 0.00 C HETATM 51 O13 UNL 1 -8.851 3.204 0.119 1.00 0.00 O HETATM 52 C32 UNL 1 -10.467 4.404 -1.132 1.00 0.00 C HETATM 53 N8 UNL 1 -11.677 4.126 -1.856 1.00 0.00 N1+ HETATM 54 C33 UNL 1 1.777 -3.071 3.073 1.00 0.00 C HETATM 55 C34 UNL 1 3.169 -3.441 3.494 1.00 0.00 C HETATM 56 O14 UNL 1 1.009 -2.954 4.278 1.00 0.00 O HETATM 57 C35 UNL 1 7.542 0.191 -0.114 1.00 0.00 C HETATM 58 O15 UNL 1 7.725 -1.051 -0.412 1.00 0.00 O HETATM 59 N9 UNL 1 8.544 1.083 -0.372 1.00 0.00 N HETATM 60 C36 UNL 1 9.830 0.906 -0.956 1.00 0.00 C HETATM 61 C37 UNL 1 10.010 2.048 -1.920 1.00 0.00 C HETATM 62 C38 UNL 1 11.238 2.193 -2.652 1.00 0.00 C HETATM 63 C39 UNL 1 11.507 1.714 -3.942 1.00 0.00 C HETATM 64 N10 UNL 1 12.756 2.061 -4.290 1.00 0.00 N HETATM 65 C40 UNL 1 13.348 2.747 -3.308 1.00 0.00 C HETATM 66 C41 UNL 1 14.593 3.320 -3.209 1.00 0.00 C HETATM 67 C42 UNL 1 14.915 3.996 -2.067 1.00 0.00 C HETATM 68 C43 UNL 1 13.991 4.102 -1.004 1.00 0.00 C HETATM 69 C44 UNL 1 12.772 3.523 -1.139 1.00 0.00 C HETATM 70 C45 UNL 1 12.420 2.838 -2.281 1.00 0.00 C HETATM 71 C46 UNL 1 10.974 0.750 -0.064 1.00 0.00 C HETATM 72 O16 UNL 1 10.857 0.958 1.184 1.00 0.00 O HETATM 73 N11 UNL 1 12.207 0.352 -0.628 1.00 0.00 N HETATM 74 C47 UNL 1 13.397 0.140 0.119 1.00 0.00 C HETATM 75 C48 UNL 1 13.256 -1.002 1.061 1.00 0.00 C HETATM 76 O17 UNL 1 12.191 -1.617 1.181 1.00 0.00 O HETATM 77 O18 UNL 1 14.357 -1.407 1.842 1.00 0.00 O HETATM 78 H1 UNL 1 4.356 0.851 2.811 1.00 0.00 H HETATM 79 H2 UNL 1 4.287 1.797 1.321 1.00 0.00 H HETATM 80 H3 UNL 1 4.936 2.603 2.780 1.00 0.00 H HETATM 81 H4 UNL 1 6.924 2.084 1.845 1.00 0.00 H HETATM 82 H5 UNL 1 7.485 0.689 3.286 1.00 0.00 H HETATM 83 H6 UNL 1 5.774 1.247 -0.256 1.00 0.00 H HETATM 84 H7 UNL 1 4.928 -0.914 1.417 1.00 0.00 H HETATM 85 H8 UNL 1 4.546 -3.336 -1.038 1.00 0.00 H HETATM 86 H9 UNL 1 3.203 -2.234 -1.427 1.00 0.00 H HETATM 87 H10 UNL 1 3.463 -3.595 1.039 1.00 0.00 H HETATM 88 H11 UNL 1 2.034 -0.934 2.969 1.00 0.00 H HETATM 89 H12 UNL 1 -0.380 -1.693 2.983 1.00 0.00 H HETATM 90 H13 UNL 1 -2.127 0.280 1.131 1.00 0.00 H HETATM 91 H14 UNL 1 -2.147 -0.769 3.164 1.00 0.00 H HETATM 92 H15 UNL 1 -2.334 -2.415 2.501 1.00 0.00 H HETATM 93 H16 UNL 1 -4.582 -1.485 1.467 1.00 0.00 H HETATM 94 H17 UNL 1 -4.247 -0.019 2.428 1.00 0.00 H HETATM 95 H18 UNL 1 -6.520 -2.354 4.263 1.00 0.00 H HETATM 96 H19 UNL 1 -2.225 -2.365 -0.336 1.00 0.00 H HETATM 97 H20 UNL 1 -3.346 -2.732 -2.021 1.00 0.00 H HETATM 98 H21 UNL 1 -2.707 -1.142 -3.691 1.00 0.00 H HETATM 99 H22 UNL 1 -4.362 -0.338 -3.551 1.00 0.00 H HETATM 100 H23 UNL 1 -3.626 -2.999 -4.729 1.00 0.00 H HETATM 101 H24 UNL 1 -5.133 -2.015 -4.972 1.00 0.00 H HETATM 102 H25 UNL 1 -5.788 -3.985 -3.477 1.00 0.00 H HETATM 103 H26 UNL 1 -4.225 -3.909 -2.695 1.00 0.00 H HETATM 104 H27 UNL 1 -8.048 -2.917 -0.734 1.00 0.00 H HETATM 105 H28 UNL 1 -7.752 -4.241 -2.499 1.00 0.00 H HETATM 106 H29 UNL 1 -9.359 -3.565 -2.645 1.00 0.00 H HETATM 107 H30 UNL 1 -8.639 -1.267 -5.162 1.00 0.00 H HETATM 108 H31 UNL 1 -9.682 -1.810 -2.549 1.00 0.00 H HETATM 109 H32 UNL 1 -9.057 0.700 0.319 1.00 0.00 H HETATM 110 H33 UNL 1 -12.078 0.210 0.151 1.00 0.00 H HETATM 111 H34 UNL 1 -10.985 -0.899 1.012 1.00 0.00 H HETATM 112 H35 UNL 1 -10.004 -0.057 3.144 1.00 0.00 H HETATM 113 H36 UNL 1 -10.235 1.511 5.018 1.00 0.00 H HETATM 114 H37 UNL 1 -11.073 4.528 5.224 1.00 0.00 H HETATM 115 H38 UNL 1 -12.844 3.985 2.796 1.00 0.00 H HETATM 116 H39 UNL 1 -12.643 2.452 0.921 1.00 0.00 H HETATM 117 H40 UNL 1 -11.394 1.796 -1.314 1.00 0.00 H HETATM 118 H41 UNL 1 -10.724 5.097 -0.317 1.00 0.00 H HETATM 119 H42 UNL 1 -9.721 4.925 -1.781 1.00 0.00 H HETATM 120 H43 UNL 1 -11.512 3.389 -2.541 1.00 0.00 H HETATM 121 H44 UNL 1 -12.415 3.866 -1.159 1.00 0.00 H HETATM 122 H45 UNL 1 -11.983 4.995 -2.383 1.00 0.00 H HETATM 123 H46 UNL 1 1.355 -3.917 2.470 1.00 0.00 H HETATM 124 H47 UNL 1 3.248 -3.430 4.632 1.00 0.00 H HETATM 125 H48 UNL 1 3.986 -2.827 3.100 1.00 0.00 H HETATM 126 H49 UNL 1 3.345 -4.501 3.247 1.00 0.00 H HETATM 127 H50 UNL 1 1.078 -3.866 4.703 1.00 0.00 H HETATM 128 H51 UNL 1 8.338 2.113 -0.089 1.00 0.00 H HETATM 129 H52 UNL 1 9.708 -0.061 -1.576 1.00 0.00 H HETATM 130 H53 UNL 1 9.810 3.027 -1.382 1.00 0.00 H HETATM 131 H54 UNL 1 9.138 1.984 -2.650 1.00 0.00 H HETATM 132 H55 UNL 1 10.825 1.159 -4.556 1.00 0.00 H HETATM 133 H56 UNL 1 13.235 1.842 -5.186 1.00 0.00 H HETATM 134 H57 UNL 1 15.296 3.227 -4.047 1.00 0.00 H HETATM 135 H58 UNL 1 15.877 4.466 -1.961 1.00 0.00 H HETATM 136 H59 UNL 1 14.290 4.640 -0.138 1.00 0.00 H HETATM 137 H60 UNL 1 11.998 3.571 -0.351 1.00 0.00 H HETATM 138 H61 UNL 1 12.217 0.166 -1.686 1.00 0.00 H HETATM 139 H62 UNL 1 13.715 1.022 0.713 1.00 0.00 H HETATM 140 H63 UNL 1 14.255 -0.078 -0.567 1.00 0.00 H HETATM 141 H64 UNL 1 14.593 -0.841 2.640 1.00 0.00 H CONECT 1 2 78 79 80 CONECT 2 3 4 81 CONECT 3 82 CONECT 4 5 57 83 CONECT 5 6 84 CONECT 6 7 7 8 CONECT 8 9 85 86 CONECT 9 10 87 CONECT 10 11 11 12 CONECT 12 13 54 88 CONECT 13 14 89 CONECT 14 15 15 16 CONECT 16 17 22 90 CONECT 17 18 91 92 CONECT 18 19 93 94 CONECT 19 20 20 21 CONECT 21 95 CONECT 22 23 96 CONECT 23 24 24 25 CONECT 25 26 29 97 CONECT 26 27 98 99 CONECT 27 28 100 101 CONECT 28 29 102 103 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 37 104 CONECT 33 34 105 106 CONECT 34 35 35 36 CONECT 36 107 CONECT 37 38 108 CONECT 38 39 39 40 CONECT 40 41 49 109 CONECT 41 42 110 111 CONECT 42 43 43 48 CONECT 43 44 112 CONECT 44 45 45 113 CONECT 45 46 47 CONECT 46 114 CONECT 47 48 48 115 CONECT 48 116 CONECT 49 50 117 CONECT 50 51 51 52 CONECT 52 53 118 119 CONECT 53 120 121 122 CONECT 54 55 56 123 CONECT 55 124 125 126 CONECT 56 127 CONECT 57 58 58 59 CONECT 59 60 128 CONECT 60 61 71 129 CONECT 61 62 130 131 CONECT 62 63 63 70 CONECT 63 64 132 CONECT 64 65 133 CONECT 65 66 66 70 CONECT 66 67 134 CONECT 67 68 68 135 CONECT 68 69 136 CONECT 69 70 70 137 CONECT 71 72 72 73 CONECT 73 74 138 CONECT 74 75 139 140 CONECT 75 76 76 77 CONECT 77 141 END