COMPND HMDB0012177 HETATM 1 C1 UNL 1 -9.677 -1.156 2.646 1.00 0.00 C HETATM 2 N1 UNL 1 -9.729 -0.401 1.421 1.00 0.00 N HETATM 3 C2 UNL 1 -10.743 0.590 1.196 1.00 0.00 C HETATM 4 C3 UNL 1 -11.063 1.027 -0.066 1.00 0.00 C HETATM 5 N2 UNL 1 -12.020 1.961 -0.291 1.00 0.00 N HETATM 6 C4 UNL 1 -12.684 2.483 0.753 1.00 0.00 C HETATM 7 N3 UNL 1 -13.700 3.463 0.593 1.00 0.00 N HETATM 8 N4 UNL 1 -12.371 2.054 2.009 1.00 0.00 N HETATM 9 C5 UNL 1 -11.432 1.136 2.252 1.00 0.00 C HETATM 10 O1 UNL 1 -11.145 0.741 3.415 1.00 0.00 O HETATM 11 N5 UNL 1 -10.343 0.459 -1.167 1.00 0.00 N HETATM 12 C6 UNL 1 -9.579 -0.740 -0.950 1.00 0.00 C HETATM 13 C7 UNL 1 -8.763 -0.615 0.346 1.00 0.00 C HETATM 14 C8 UNL 1 -8.007 -1.887 0.545 1.00 0.00 C HETATM 15 N6 UNL 1 -7.024 -2.179 -0.469 1.00 0.00 N HETATM 16 C9 UNL 1 -5.792 -1.508 -0.618 1.00 0.00 C HETATM 17 C10 UNL 1 -5.354 -0.477 0.182 1.00 0.00 C HETATM 18 C11 UNL 1 -4.127 0.123 0.001 1.00 0.00 C HETATM 19 C12 UNL 1 -3.274 -0.291 -1.005 1.00 0.00 C HETATM 20 C13 UNL 1 -1.971 0.349 -1.200 1.00 0.00 C HETATM 21 O2 UNL 1 -1.866 1.600 -1.029 1.00 0.00 O HETATM 22 N7 UNL 1 -0.865 -0.445 -1.570 1.00 0.00 N HETATM 23 C14 UNL 1 0.431 0.224 -1.750 1.00 0.00 C HETATM 24 C15 UNL 1 1.369 -0.427 -0.774 1.00 0.00 C HETATM 25 C16 UNL 1 2.763 0.122 -0.790 1.00 0.00 C HETATM 26 C17 UNL 1 3.573 -0.608 0.216 1.00 0.00 C HETATM 27 O3 UNL 1 3.010 -1.520 0.897 1.00 0.00 O HETATM 28 N8 UNL 1 4.940 -0.297 0.414 1.00 0.00 N HETATM 29 C18 UNL 1 5.698 -1.037 1.411 1.00 0.00 C HETATM 30 C19 UNL 1 6.815 -1.803 0.815 1.00 0.00 C HETATM 31 C20 UNL 1 7.844 -1.086 0.038 1.00 0.00 C HETATM 32 C21 UNL 1 8.651 -0.088 0.741 1.00 0.00 C HETATM 33 O4 UNL 1 8.569 0.249 1.936 1.00 0.00 O HETATM 34 N9 UNL 1 9.673 0.597 -0.038 1.00 0.00 N HETATM 35 C22 UNL 1 10.487 1.581 0.624 1.00 0.00 C HETATM 36 C23 UNL 1 11.884 1.109 0.955 1.00 0.00 C HETATM 37 C24 UNL 1 12.718 0.705 -0.201 1.00 0.00 C HETATM 38 C25 UNL 1 12.213 -0.444 -0.979 1.00 0.00 C HETATM 39 O5 UNL 1 12.405 -0.439 -2.231 1.00 0.00 O HETATM 40 O6 UNL 1 11.546 -1.529 -0.445 1.00 0.00 O HETATM 41 C26 UNL 1 10.502 2.842 -0.133 1.00 0.00 C HETATM 42 O7 UNL 1 9.842 2.939 -1.187 1.00 0.00 O HETATM 43 O8 UNL 1 11.241 3.913 0.320 1.00 0.00 O HETATM 44 C27 UNL 1 5.946 -0.203 2.573 1.00 0.00 C HETATM 45 O9 UNL 1 5.660 1.031 2.609 1.00 0.00 O HETATM 46 O10 UNL 1 6.522 -0.731 3.744 1.00 0.00 O HETATM 47 C28 UNL 1 0.926 0.048 -3.137 1.00 0.00 C HETATM 48 O11 UNL 1 0.217 -0.647 -3.927 1.00 0.00 O HETATM 49 O12 UNL 1 2.089 0.588 -3.615 1.00 0.00 O HETATM 50 C29 UNL 1 -3.699 -1.321 -1.815 1.00 0.00 C HETATM 51 C30 UNL 1 -4.924 -1.907 -1.620 1.00 0.00 C HETATM 52 H1 UNL 1 -9.050 -2.066 2.571 1.00 0.00 H HETATM 53 H2 UNL 1 -9.185 -0.540 3.457 1.00 0.00 H HETATM 54 H3 UNL 1 -10.719 -1.453 2.919 1.00 0.00 H HETATM 55 H4 UNL 1 -12.233 2.267 -1.253 1.00 0.00 H HETATM 56 H5 UNL 1 -13.640 4.139 -0.178 1.00 0.00 H HETATM 57 H6 UNL 1 -14.483 3.480 1.252 1.00 0.00 H HETATM 58 H7 UNL 1 -10.399 0.942 -2.102 1.00 0.00 H HETATM 59 H8 UNL 1 -8.878 -0.851 -1.796 1.00 0.00 H HETATM 60 H9 UNL 1 -10.222 -1.634 -0.918 1.00 0.00 H HETATM 61 H10 UNL 1 -8.140 0.281 0.190 1.00 0.00 H HETATM 62 H11 UNL 1 -8.678 -2.765 0.702 1.00 0.00 H HETATM 63 H12 UNL 1 -7.411 -1.810 1.513 1.00 0.00 H HETATM 64 H13 UNL 1 -7.248 -2.956 -1.153 1.00 0.00 H HETATM 65 H14 UNL 1 -5.997 -0.131 0.997 1.00 0.00 H HETATM 66 H15 UNL 1 -3.785 0.940 0.637 1.00 0.00 H HETATM 67 H16 UNL 1 -0.954 -1.477 -1.716 1.00 0.00 H HETATM 68 H17 UNL 1 0.290 1.284 -1.517 1.00 0.00 H HETATM 69 H18 UNL 1 0.949 -0.282 0.249 1.00 0.00 H HETATM 70 H19 UNL 1 1.426 -1.532 -0.956 1.00 0.00 H HETATM 71 H20 UNL 1 2.709 1.220 -0.587 1.00 0.00 H HETATM 72 H21 UNL 1 3.290 -0.022 -1.757 1.00 0.00 H HETATM 73 H22 UNL 1 5.388 0.436 -0.138 1.00 0.00 H HETATM 74 H23 UNL 1 4.981 -1.871 1.811 1.00 0.00 H HETATM 75 H24 UNL 1 7.264 -2.431 1.631 1.00 0.00 H HETATM 76 H25 UNL 1 6.364 -2.588 0.124 1.00 0.00 H HETATM 77 H26 UNL 1 7.417 -0.609 -0.895 1.00 0.00 H HETATM 78 H27 UNL 1 8.594 -1.820 -0.407 1.00 0.00 H HETATM 79 H28 UNL 1 9.790 0.376 -1.062 1.00 0.00 H HETATM 80 H29 UNL 1 9.960 1.822 1.605 1.00 0.00 H HETATM 81 H30 UNL 1 12.383 1.965 1.457 1.00 0.00 H HETATM 82 H31 UNL 1 11.866 0.301 1.711 1.00 0.00 H HETATM 83 H32 UNL 1 13.712 0.369 0.221 1.00 0.00 H HETATM 84 H33 UNL 1 12.949 1.552 -0.894 1.00 0.00 H HETATM 85 H34 UNL 1 11.420 -2.402 -0.935 1.00 0.00 H HETATM 86 H35 UNL 1 11.959 4.366 -0.233 1.00 0.00 H HETATM 87 H36 UNL 1 6.976 -1.642 3.707 1.00 0.00 H HETATM 88 H37 UNL 1 2.173 1.330 -4.300 1.00 0.00 H HETATM 89 H38 UNL 1 -3.009 -1.628 -2.594 1.00 0.00 H HETATM 90 H39 UNL 1 -5.212 -2.709 -2.277 1.00 0.00 H CONECT 1 2 52 53 54 CONECT 2 3 13 CONECT 3 4 4 9 CONECT 4 5 11 CONECT 5 6 55 CONECT 6 7 8 8 CONECT 7 56 57 CONECT 8 9 CONECT 9 10 10 CONECT 11 12 58 CONECT 12 13 59 60 CONECT 13 14 61 CONECT 14 15 62 63 CONECT 15 16 64 CONECT 16 17 17 51 CONECT 17 18 65 CONECT 18 19 19 66 CONECT 19 20 50 CONECT 20 21 21 22 CONECT 22 23 67 CONECT 23 24 47 68 CONECT 24 25 69 70 CONECT 25 26 71 72 CONECT 26 27 27 28 CONECT 28 29 73 CONECT 29 30 44 74 CONECT 30 31 75 76 CONECT 31 32 77 78 CONECT 32 33 33 34 CONECT 34 35 79 CONECT 35 36 41 80 CONECT 36 37 81 82 CONECT 37 38 83 84 CONECT 38 39 39 40 CONECT 40 85 CONECT 41 42 42 43 CONECT 43 86 CONECT 44 45 45 46 CONECT 46 87 CONECT 47 48 48 49 CONECT 49 88 CONECT 50 51 51 89 CONECT 51 90 END