COMPND HMDB0003946 HETATM 1 C1 UNL 1 15.370 4.690 -1.402 1.00 0.00 C HETATM 2 C2 UNL 1 13.957 4.501 -0.875 1.00 0.00 C HETATM 3 C3 UNL 1 13.688 2.999 -0.833 1.00 0.00 C HETATM 4 C4 UNL 1 12.300 2.769 -0.310 1.00 0.00 C HETATM 5 C5 UNL 1 12.014 1.274 -0.269 1.00 0.00 C HETATM 6 C6 UNL 1 12.973 0.534 0.599 1.00 0.00 C HETATM 7 C7 UNL 1 12.646 -0.934 0.612 1.00 0.00 C HETATM 8 C8 UNL 1 11.272 -1.232 1.160 1.00 0.00 C HETATM 9 C9 UNL 1 11.022 -2.740 1.156 1.00 0.00 C HETATM 10 C10 UNL 1 11.063 -3.314 -0.212 1.00 0.00 C HETATM 11 C11 UNL 1 10.055 -2.826 -1.183 1.00 0.00 C HETATM 12 C12 UNL 1 8.651 -3.160 -0.923 1.00 0.00 C HETATM 13 C13 UNL 1 8.176 -3.902 0.047 1.00 0.00 C HETATM 14 C14 UNL 1 6.766 -4.139 0.175 1.00 0.00 C HETATM 15 O1 UNL 1 6.317 -4.865 1.118 1.00 0.00 O HETATM 16 S1 UNL 1 5.607 -3.436 -0.966 1.00 0.00 S HETATM 17 C15 UNL 1 3.963 -4.067 -0.565 1.00 0.00 C HETATM 18 C16 UNL 1 2.887 -3.530 -1.458 1.00 0.00 C HETATM 19 N1 UNL 1 2.719 -2.103 -1.423 1.00 0.00 N HETATM 20 C17 UNL 1 2.388 -1.422 -0.224 1.00 0.00 C HETATM 21 O2 UNL 1 2.240 -2.070 0.860 1.00 0.00 O HETATM 22 C18 UNL 1 2.206 0.055 -0.201 1.00 0.00 C HETATM 23 C19 UNL 1 1.991 0.499 1.230 1.00 0.00 C HETATM 24 N2 UNL 1 0.840 -0.175 1.766 1.00 0.00 N HETATM 25 C20 UNL 1 -0.464 -0.045 1.221 1.00 0.00 C HETATM 26 O3 UNL 1 -0.667 0.679 0.234 1.00 0.00 O HETATM 27 C21 UNL 1 -1.560 -0.789 1.851 1.00 0.00 C HETATM 28 O4 UNL 1 -1.058 -1.588 2.904 1.00 0.00 O HETATM 29 C22 UNL 1 -2.644 0.078 2.391 1.00 0.00 C HETATM 30 C23 UNL 1 -2.124 1.054 3.437 1.00 0.00 C HETATM 31 C24 UNL 1 -3.610 -0.848 3.144 1.00 0.00 C HETATM 32 C25 UNL 1 -3.365 0.827 1.337 1.00 0.00 C HETATM 33 O5 UNL 1 -3.975 -0.018 0.398 1.00 0.00 O HETATM 34 P1 UNL 1 -4.774 0.909 -0.753 1.00 0.00 P HETATM 35 O6 UNL 1 -5.226 2.227 -0.132 1.00 0.00 O HETATM 36 O7 UNL 1 -3.786 1.264 -2.077 1.00 0.00 O HETATM 37 O8 UNL 1 -6.136 0.046 -1.272 1.00 0.00 O HETATM 38 P2 UNL 1 -6.892 -0.727 0.024 1.00 0.00 P HETATM 39 O9 UNL 1 -6.257 -0.281 1.327 1.00 0.00 O HETATM 40 O10 UNL 1 -6.670 -2.395 -0.156 1.00 0.00 O HETATM 41 O11 UNL 1 -8.531 -0.405 -0.014 1.00 0.00 O HETATM 42 C26 UNL 1 -9.288 -1.265 0.786 1.00 0.00 C HETATM 43 C27 UNL 1 -10.766 -0.881 0.703 1.00 0.00 C HETATM 44 O12 UNL 1 -10.919 0.418 1.146 1.00 0.00 O HETATM 45 C28 UNL 1 -12.100 0.847 0.569 1.00 0.00 C HETATM 46 N3 UNL 1 -12.157 2.308 0.569 1.00 0.00 N HETATM 47 C29 UNL 1 -11.392 3.156 1.270 1.00 0.00 C HETATM 48 N4 UNL 1 -11.764 4.433 0.977 1.00 0.00 N HETATM 49 C30 UNL 1 -12.763 4.395 0.094 1.00 0.00 C HETATM 50 C31 UNL 1 -13.480 5.399 -0.512 1.00 0.00 C HETATM 51 N5 UNL 1 -13.253 6.777 -0.275 1.00 0.00 N HETATM 52 N6 UNL 1 -14.445 5.050 -1.376 1.00 0.00 N HETATM 53 C32 UNL 1 -14.701 3.740 -1.639 1.00 0.00 C HETATM 54 N7 UNL 1 -13.990 2.777 -1.038 1.00 0.00 N HETATM 55 C33 UNL 1 -13.009 3.039 -0.163 1.00 0.00 C HETATM 56 C34 UNL 1 -11.937 0.427 -0.879 1.00 0.00 C HETATM 57 O13 UNL 1 -13.129 0.301 -1.549 1.00 0.00 O HETATM 58 C35 UNL 1 -11.205 -0.875 -0.711 1.00 0.00 C HETATM 59 O14 UNL 1 -11.956 -1.970 -1.083 1.00 0.00 O HETATM 60 P3 UNL 1 -11.290 -2.909 -2.296 1.00 0.00 P HETATM 61 O15 UNL 1 -12.033 -4.214 -2.480 1.00 0.00 O HETATM 62 O16 UNL 1 -9.637 -3.179 -2.047 1.00 0.00 O HETATM 63 O17 UNL 1 -11.426 -2.053 -3.759 1.00 0.00 O HETATM 64 H1 UNL 1 15.376 4.717 -2.510 1.00 0.00 H HETATM 65 H2 UNL 1 16.005 3.824 -1.087 1.00 0.00 H HETATM 66 H3 UNL 1 15.778 5.643 -0.951 1.00 0.00 H HETATM 67 H4 UNL 1 13.250 4.955 -1.586 1.00 0.00 H HETATM 68 H5 UNL 1 13.796 4.915 0.122 1.00 0.00 H HETATM 69 H6 UNL 1 13.821 2.549 -1.830 1.00 0.00 H HETATM 70 H7 UNL 1 14.436 2.578 -0.117 1.00 0.00 H HETATM 71 H8 UNL 1 12.145 3.172 0.694 1.00 0.00 H HETATM 72 H9 UNL 1 11.522 3.204 -0.975 1.00 0.00 H HETATM 73 H10 UNL 1 10.969 1.158 0.023 1.00 0.00 H HETATM 74 H11 UNL 1 12.120 0.865 -1.306 1.00 0.00 H HETATM 75 H12 UNL 1 12.840 0.899 1.656 1.00 0.00 H HETATM 76 H13 UNL 1 14.029 0.655 0.280 1.00 0.00 H HETATM 77 H14 UNL 1 12.768 -1.283 -0.449 1.00 0.00 H HETATM 78 H15 UNL 1 13.398 -1.521 1.188 1.00 0.00 H HETATM 79 H16 UNL 1 10.470 -0.702 0.637 1.00 0.00 H HETATM 80 H17 UNL 1 11.257 -0.927 2.221 1.00 0.00 H HETATM 81 H18 UNL 1 10.164 -2.910 1.778 1.00 0.00 H HETATM 82 H19 UNL 1 11.909 -3.159 1.711 1.00 0.00 H HETATM 83 H20 UNL 1 12.074 -3.161 -0.657 1.00 0.00 H HETATM 84 H21 UNL 1 10.936 -4.434 -0.100 1.00 0.00 H HETATM 85 H22 UNL 1 10.313 -3.309 -2.176 1.00 0.00 H HETATM 86 H23 UNL 1 10.162 -1.735 -1.400 1.00 0.00 H HETATM 87 H24 UNL 1 7.934 -2.719 -1.649 1.00 0.00 H HETATM 88 H25 UNL 1 8.842 -4.366 0.748 1.00 0.00 H HETATM 89 H26 UNL 1 3.685 -3.829 0.501 1.00 0.00 H HETATM 90 H27 UNL 1 4.034 -5.193 -0.666 1.00 0.00 H HETATM 91 H28 UNL 1 3.125 -3.890 -2.496 1.00 0.00 H HETATM 92 H29 UNL 1 1.897 -4.017 -1.234 1.00 0.00 H HETATM 93 H30 UNL 1 2.846 -1.566 -2.304 1.00 0.00 H HETATM 94 H31 UNL 1 1.375 0.387 -0.843 1.00 0.00 H HETATM 95 H32 UNL 1 3.148 0.538 -0.556 1.00 0.00 H HETATM 96 H33 UNL 1 1.844 1.612 1.266 1.00 0.00 H HETATM 97 H34 UNL 1 2.871 0.276 1.845 1.00 0.00 H HETATM 98 H35 UNL 1 1.009 -0.799 2.616 1.00 0.00 H HETATM 99 H36 UNL 1 -2.040 -1.518 1.160 1.00 0.00 H HETATM 100 H37 UNL 1 -0.684 -2.433 2.584 1.00 0.00 H HETATM 101 H38 UNL 1 -1.729 1.976 2.925 1.00 0.00 H HETATM 102 H39 UNL 1 -3.006 1.388 4.019 1.00 0.00 H HETATM 103 H40 UNL 1 -1.371 0.580 4.093 1.00 0.00 H HETATM 104 H41 UNL 1 -4.256 -0.204 3.757 1.00 0.00 H HETATM 105 H42 UNL 1 -4.126 -1.551 2.476 1.00 0.00 H HETATM 106 H43 UNL 1 -3.014 -1.492 3.845 1.00 0.00 H HETATM 107 H44 UNL 1 -4.173 1.442 1.838 1.00 0.00 H HETATM 108 H45 UNL 1 -2.698 1.538 0.826 1.00 0.00 H HETATM 109 H46 UNL 1 -4.105 0.819 -2.922 1.00 0.00 H HETATM 110 H47 UNL 1 -7.193 -2.697 -0.930 1.00 0.00 H HETATM 111 H48 UNL 1 -9.080 -2.287 0.484 1.00 0.00 H HETATM 112 H49 UNL 1 -8.928 -1.136 1.823 1.00 0.00 H HETATM 113 H50 UNL 1 -11.373 -1.524 1.370 1.00 0.00 H HETATM 114 H51 UNL 1 -12.934 0.379 1.088 1.00 0.00 H HETATM 115 H52 UNL 1 -10.612 2.820 1.954 1.00 0.00 H HETATM 116 H53 UNL 1 -12.287 7.169 -0.301 1.00 0.00 H HETATM 117 H54 UNL 1 -14.010 7.462 -0.066 1.00 0.00 H HETATM 118 H55 UNL 1 -15.479 3.476 -2.335 1.00 0.00 H HETATM 119 H56 UNL 1 -11.302 1.170 -1.383 1.00 0.00 H HETATM 120 H57 UNL 1 -12.990 0.563 -2.494 1.00 0.00 H HETATM 121 H58 UNL 1 -10.294 -0.887 -1.377 1.00 0.00 H HETATM 122 H59 UNL 1 -9.446 -3.985 -1.500 1.00 0.00 H HETATM 123 H60 UNL 1 -11.749 -2.614 -4.488 1.00 0.00 H CONECT 1 2 64 65 66 CONECT 2 3 67 68 CONECT 3 4 69 70 CONECT 4 5 71 72 CONECT 5 6 73 74 CONECT 6 7 75 76 CONECT 7 8 77 78 CONECT 8 9 79 80 CONECT 9 10 81 82 CONECT 10 11 83 84 CONECT 11 12 85 86 CONECT 12 13 13 87 CONECT 13 14 88 CONECT 14 15 15 16 CONECT 16 17 CONECT 17 18 89 90 CONECT 18 19 91 92 CONECT 19 20 93 CONECT 20 21 21 22 CONECT 22 23 94 95 CONECT 23 24 96 97 CONECT 24 25 98 CONECT 25 26 26 27 CONECT 27 28 29 99 CONECT 28 100 CONECT 29 30 31 32 CONECT 30 101 102 103 CONECT 31 104 105 106 CONECT 32 33 107 108 CONECT 33 34 CONECT 34 35 35 36 37 CONECT 36 109 CONECT 37 38 CONECT 38 39 39 40 41 CONECT 40 110 CONECT 41 42 CONECT 42 43 111 112 CONECT 43 44 58 113 CONECT 44 45 CONECT 45 46 56 114 CONECT 46 47 55 CONECT 47 48 48 115 CONECT 48 49 CONECT 49 50 50 55 CONECT 50 51 52 CONECT 51 116 117 CONECT 52 53 53 CONECT 53 54 118 CONECT 54 55 55 CONECT 56 57 58 119 CONECT 57 120 CONECT 58 59 121 CONECT 59 60 CONECT 60 61 61 62 63 CONECT 62 122 CONECT 63 123 END