COMPND HMDB0008380 HETATM 1 C1 UNL 1 -2.887 4.282 3.586 1.00 0.00 C HETATM 2 C2 UNL 1 -3.048 5.113 2.309 1.00 0.00 C HETATM 3 C3 UNL 1 -2.002 4.870 1.317 1.00 0.00 C HETATM 4 C4 UNL 1 -2.160 4.417 0.102 1.00 0.00 C HETATM 5 C5 UNL 1 -3.509 4.079 -0.418 1.00 0.00 C HETATM 6 C6 UNL 1 -3.899 4.891 -1.563 1.00 0.00 C HETATM 7 C7 UNL 1 -4.195 4.462 -2.723 1.00 0.00 C HETATM 8 C8 UNL 1 -4.173 3.003 -3.069 1.00 0.00 C HETATM 9 C9 UNL 1 -3.255 2.783 -4.223 1.00 0.00 C HETATM 10 C10 UNL 1 -3.662 2.317 -5.389 1.00 0.00 C HETATM 11 C11 UNL 1 -5.042 1.975 -5.616 1.00 0.00 C HETATM 12 C12 UNL 1 -5.253 0.678 -6.235 1.00 0.00 C HETATM 13 C13 UNL 1 -5.814 -0.351 -5.718 1.00 0.00 C HETATM 14 C14 UNL 1 -6.340 -0.425 -4.352 1.00 0.00 C HETATM 15 C15 UNL 1 -5.828 -1.716 -3.747 1.00 0.00 C HETATM 16 C16 UNL 1 -5.019 -1.866 -2.793 1.00 0.00 C HETATM 17 C17 UNL 1 -4.323 -0.809 -1.993 1.00 0.00 C HETATM 18 C18 UNL 1 -2.815 -1.037 -2.182 1.00 0.00 C HETATM 19 C19 UNL 1 -1.953 -0.078 -1.435 1.00 0.00 C HETATM 20 C20 UNL 1 -0.492 -0.383 -1.747 1.00 0.00 C HETATM 21 O1 UNL 1 -0.196 -1.351 -2.468 1.00 0.00 O HETATM 22 O2 UNL 1 0.468 0.425 -1.234 1.00 0.00 O HETATM 23 C21 UNL 1 1.826 0.221 -1.517 1.00 0.00 C HETATM 24 C22 UNL 1 2.641 0.097 -0.280 1.00 0.00 C HETATM 25 O3 UNL 1 2.296 -1.018 0.491 1.00 0.00 O HETATM 26 C23 UNL 1 2.433 -2.296 0.031 1.00 0.00 C HETATM 27 O4 UNL 1 2.881 -2.464 -1.154 1.00 0.00 O HETATM 28 C24 UNL 1 2.120 -3.540 0.762 1.00 0.00 C HETATM 29 C25 UNL 1 1.647 -3.343 2.162 1.00 0.00 C HETATM 30 C26 UNL 1 1.374 -4.674 2.859 1.00 0.00 C HETATM 31 C27 UNL 1 2.595 -5.496 2.898 1.00 0.00 C HETATM 32 C28 UNL 1 3.168 -5.916 3.968 1.00 0.00 C HETATM 33 C29 UNL 1 2.732 -5.673 5.383 1.00 0.00 C HETATM 34 C30 UNL 1 3.803 -4.960 6.094 1.00 0.00 C HETATM 35 C31 UNL 1 3.730 -3.852 6.741 1.00 0.00 C HETATM 36 C32 UNL 1 2.657 -2.928 7.027 1.00 0.00 C HETATM 37 C33 UNL 1 1.316 -3.231 6.614 1.00 0.00 C HETATM 38 C34 UNL 1 0.573 -2.524 5.797 1.00 0.00 C HETATM 39 C35 UNL 1 1.002 -1.268 5.154 1.00 0.00 C HETATM 40 C36 UNL 1 0.044 -0.176 5.614 1.00 0.00 C HETATM 41 C37 UNL 1 0.342 1.174 5.005 1.00 0.00 C HETATM 42 C38 UNL 1 -0.663 2.135 5.515 1.00 0.00 C HETATM 43 C39 UNL 1 -0.762 2.344 6.960 1.00 0.00 C HETATM 44 C40 UNL 1 0.379 2.933 7.686 1.00 0.00 C HETATM 45 C41 UNL 1 1.668 2.225 7.758 1.00 0.00 C HETATM 46 C42 UNL 1 2.641 3.092 8.598 1.00 0.00 C HETATM 47 C43 UNL 1 2.368 1.408 -2.333 1.00 0.00 C HETATM 48 O5 UNL 1 3.718 1.123 -2.584 1.00 0.00 O HETATM 49 P1 UNL 1 4.425 2.383 -3.474 1.00 0.00 P HETATM 50 O6 UNL 1 3.368 3.449 -3.743 1.00 0.00 O HETATM 51 O7 UNL 1 5.688 3.060 -2.576 1.00 0.00 O1- HETATM 52 O8 UNL 1 4.984 1.836 -4.936 1.00 0.00 O HETATM 53 C44 UNL 1 4.663 0.540 -5.256 1.00 0.00 C HETATM 54 C45 UNL 1 5.210 0.138 -6.613 1.00 0.00 C HETATM 55 N1 UNL 1 4.901 -1.205 -6.987 1.00 0.00 N1+ HETATM 56 C46 UNL 1 3.560 -1.571 -6.582 1.00 0.00 C HETATM 57 C47 UNL 1 5.895 -2.155 -6.515 1.00 0.00 C HETATM 58 C48 UNL 1 4.918 -1.295 -8.448 1.00 0.00 C HETATM 59 H1 UNL 1 -2.608 3.273 3.287 1.00 0.00 H HETATM 60 H2 UNL 1 -2.189 4.742 4.281 1.00 0.00 H HETATM 61 H3 UNL 1 -3.884 4.217 4.113 1.00 0.00 H HETATM 62 H4 UNL 1 -4.086 5.132 1.987 1.00 0.00 H HETATM 63 H5 UNL 1 -2.885 6.188 2.708 1.00 0.00 H HETATM 64 H6 UNL 1 -0.944 5.087 1.597 1.00 0.00 H HETATM 65 H7 UNL 1 -1.307 4.267 -0.587 1.00 0.00 H HETATM 66 H8 UNL 1 -4.254 4.317 0.390 1.00 0.00 H HETATM 67 H9 UNL 1 -3.616 2.978 -0.523 1.00 0.00 H HETATM 68 H10 UNL 1 -3.938 5.997 -1.375 1.00 0.00 H HETATM 69 H11 UNL 1 -4.480 5.192 -3.515 1.00 0.00 H HETATM 70 H12 UNL 1 -3.776 2.392 -2.249 1.00 0.00 H HETATM 71 H13 UNL 1 -5.208 2.715 -3.187 1.00 0.00 H HETATM 72 H14 UNL 1 -2.214 3.030 -4.052 1.00 0.00 H HETATM 73 H15 UNL 1 -2.929 2.196 -6.174 1.00 0.00 H HETATM 74 H16 UNL 1 -5.529 2.747 -6.341 1.00 0.00 H HETATM 75 H17 UNL 1 -5.740 2.014 -4.751 1.00 0.00 H HETATM 76 H18 UNL 1 -4.883 0.571 -7.277 1.00 0.00 H HETATM 77 H19 UNL 1 -5.939 -1.291 -6.318 1.00 0.00 H HETATM 78 H20 UNL 1 -7.458 -0.553 -4.455 1.00 0.00 H HETATM 79 H21 UNL 1 -6.086 0.370 -3.668 1.00 0.00 H HETATM 80 H22 UNL 1 -6.254 -2.659 -4.247 1.00 0.00 H HETATM 81 H23 UNL 1 -4.745 -2.903 -2.456 1.00 0.00 H HETATM 82 H24 UNL 1 -4.522 0.187 -2.418 1.00 0.00 H HETATM 83 H25 UNL 1 -4.607 -0.848 -0.928 1.00 0.00 H HETATM 84 H26 UNL 1 -2.645 -2.076 -1.783 1.00 0.00 H HETATM 85 H27 UNL 1 -2.620 -0.992 -3.275 1.00 0.00 H HETATM 86 H28 UNL 1 -2.125 -0.093 -0.360 1.00 0.00 H HETATM 87 H29 UNL 1 -2.094 0.919 -1.907 1.00 0.00 H HETATM 88 H30 UNL 1 1.963 -0.664 -2.159 1.00 0.00 H HETATM 89 H31 UNL 1 3.741 0.091 -0.543 1.00 0.00 H HETATM 90 H32 UNL 1 2.521 1.038 0.356 1.00 0.00 H HETATM 91 H33 UNL 1 1.421 -4.204 0.178 1.00 0.00 H HETATM 92 H34 UNL 1 3.070 -4.129 0.794 1.00 0.00 H HETATM 93 H35 UNL 1 2.358 -2.718 2.711 1.00 0.00 H HETATM 94 H36 UNL 1 0.682 -2.768 2.103 1.00 0.00 H HETATM 95 H37 UNL 1 0.835 -4.574 3.796 1.00 0.00 H HETATM 96 H38 UNL 1 0.663 -5.207 2.156 1.00 0.00 H HETATM 97 H39 UNL 1 3.070 -5.787 1.930 1.00 0.00 H HETATM 98 H40 UNL 1 4.083 -6.526 3.884 1.00 0.00 H HETATM 99 H41 UNL 1 2.686 -6.707 5.839 1.00 0.00 H HETATM 100 H42 UNL 1 1.795 -5.174 5.434 1.00 0.00 H HETATM 101 H43 UNL 1 4.824 -5.496 6.039 1.00 0.00 H HETATM 102 H44 UNL 1 4.757 -3.541 7.183 1.00 0.00 H HETATM 103 H45 UNL 1 2.614 -2.793 8.169 1.00 0.00 H HETATM 104 H46 UNL 1 3.009 -1.899 6.692 1.00 0.00 H HETATM 105 H47 UNL 1 0.837 -4.128 7.069 1.00 0.00 H HETATM 106 H48 UNL 1 -0.446 -2.910 5.588 1.00 0.00 H HETATM 107 H49 UNL 1 2.046 -1.003 5.236 1.00 0.00 H HETATM 108 H50 UNL 1 0.790 -1.377 4.051 1.00 0.00 H HETATM 109 H51 UNL 1 0.138 -0.155 6.722 1.00 0.00 H HETATM 110 H52 UNL 1 -0.992 -0.467 5.365 1.00 0.00 H HETATM 111 H53 UNL 1 1.380 1.461 4.975 1.00 0.00 H HETATM 112 H54 UNL 1 0.087 1.085 3.861 1.00 0.00 H HETATM 113 H55 UNL 1 -1.716 1.849 5.149 1.00 0.00 H HETATM 114 H56 UNL 1 -0.555 3.154 4.983 1.00 0.00 H HETATM 115 H57 UNL 1 -1.740 2.890 7.235 1.00 0.00 H HETATM 116 H58 UNL 1 -0.947 1.329 7.482 1.00 0.00 H HETATM 117 H59 UNL 1 0.588 3.993 7.302 1.00 0.00 H HETATM 118 H60 UNL 1 0.016 3.111 8.762 1.00 0.00 H HETATM 119 H61 UNL 1 2.218 2.027 6.842 1.00 0.00 H HETATM 120 H62 UNL 1 1.535 1.236 8.261 1.00 0.00 H HETATM 121 H63 UNL 1 2.074 3.460 9.450 1.00 0.00 H HETATM 122 H64 UNL 1 2.878 3.956 7.933 1.00 0.00 H HETATM 123 H65 UNL 1 3.514 2.463 8.830 1.00 0.00 H HETATM 124 H66 UNL 1 1.799 1.466 -3.268 1.00 0.00 H HETATM 125 H67 UNL 1 2.239 2.315 -1.719 1.00 0.00 H HETATM 126 H68 UNL 1 5.074 -0.145 -4.468 1.00 0.00 H HETATM 127 H69 UNL 1 3.569 0.425 -5.216 1.00 0.00 H HETATM 128 H70 UNL 1 6.303 0.278 -6.627 1.00 0.00 H HETATM 129 H71 UNL 1 4.699 0.815 -7.352 1.00 0.00 H HETATM 130 H72 UNL 1 2.856 -0.868 -7.077 1.00 0.00 H HETATM 131 H73 UNL 1 3.328 -2.581 -7.008 1.00 0.00 H HETATM 132 H74 UNL 1 3.407 -1.583 -5.501 1.00 0.00 H HETATM 133 H75 UNL 1 5.793 -3.080 -7.117 1.00 0.00 H HETATM 134 H76 UNL 1 5.780 -2.365 -5.423 1.00 0.00 H HETATM 135 H77 UNL 1 6.889 -1.697 -6.644 1.00 0.00 H HETATM 136 H78 UNL 1 4.336 -0.471 -8.914 1.00 0.00 H HETATM 137 H79 UNL 1 5.974 -1.292 -8.766 1.00 0.00 H HETATM 138 H80 UNL 1 4.477 -2.288 -8.686 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 62 63 CONECT 3 4 4 64 CONECT 4 5 65 CONECT 5 6 66 67 CONECT 6 7 7 68 CONECT 7 8 69 CONECT 8 9 70 71 CONECT 9 10 10 72 CONECT 10 11 73 CONECT 11 12 74 75 CONECT 12 13 13 76 CONECT 13 14 77 CONECT 14 15 78 79 CONECT 15 16 16 80 CONECT 16 17 81 CONECT 17 18 82 83 CONECT 18 19 84 85 CONECT 19 20 86 87 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 47 88 CONECT 24 25 89 90 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 91 92 CONECT 29 30 93 94 CONECT 30 31 95 96 CONECT 31 32 32 97 CONECT 32 33 98 CONECT 33 34 99 100 CONECT 34 35 35 101 CONECT 35 36 102 CONECT 36 37 103 104 CONECT 37 38 38 105 CONECT 38 39 106 CONECT 39 40 107 108 CONECT 40 41 109 110 CONECT 41 42 111 112 CONECT 42 43 113 114 CONECT 43 44 115 116 CONECT 44 45 117 118 CONECT 45 46 119 120 CONECT 46 121 122 123 CONECT 47 48 124 125 CONECT 48 49 CONECT 49 50 50 51 52 CONECT 52 53 CONECT 53 54 126 127 CONECT 54 55 128 129 CONECT 55 56 57 58 CONECT 56 130 131 132 CONECT 57 133 134 135 CONECT 58 136 137 138 END