COMPND HMDB0014454 HETATM 1 C1 UNL 1 6.181 4.165 2.025 1.00 0.00 C HETATM 2 C2 UNL 1 5.505 3.133 2.878 1.00 0.00 C HETATM 3 C3 UNL 1 4.964 1.957 2.092 1.00 0.00 C HETATM 4 O1 UNL 1 6.100 1.400 1.452 1.00 0.00 O HETATM 5 C4 UNL 1 4.124 2.530 0.973 1.00 0.00 C HETATM 6 C5 UNL 1 3.004 1.509 0.800 1.00 0.00 C HETATM 7 C6 UNL 1 2.284 1.607 2.141 1.00 0.00 C HETATM 8 N1 UNL 1 2.969 0.683 2.964 1.00 0.00 N HETATM 9 C7 UNL 1 2.659 -0.697 2.723 1.00 0.00 C HETATM 10 C8 UNL 1 1.831 -1.024 1.531 1.00 0.00 C HETATM 11 C9 UNL 1 2.628 -1.400 0.333 1.00 0.00 C HETATM 12 C10 UNL 1 2.659 -0.721 -0.857 1.00 0.00 C HETATM 13 N2 UNL 1 3.541 -1.403 -1.644 1.00 0.00 N HETATM 14 C11 UNL 1 4.059 -2.460 -1.029 1.00 0.00 C HETATM 15 C12 UNL 1 4.966 -3.457 -1.369 1.00 0.00 C HETATM 16 C13 UNL 1 5.327 -4.466 -0.505 1.00 0.00 C HETATM 17 C14 UNL 1 4.750 -4.463 0.742 1.00 0.00 C HETATM 18 C15 UNL 1 3.842 -3.470 1.088 1.00 0.00 C HETATM 19 C16 UNL 1 3.487 -2.467 0.224 1.00 0.00 C HETATM 20 C17 UNL 1 1.857 0.490 -1.223 1.00 0.00 C HETATM 21 C18 UNL 1 2.356 0.972 -2.586 1.00 0.00 C HETATM 22 O2 UNL 1 1.690 0.960 -3.622 1.00 0.00 O HETATM 23 O3 UNL 1 3.646 1.447 -2.592 1.00 0.00 O HETATM 24 C19 UNL 1 4.286 1.935 -3.759 1.00 0.00 C HETATM 25 C20 UNL 1 0.452 0.127 -1.477 1.00 0.00 C HETATM 26 C21 UNL 1 -0.593 0.686 -0.817 1.00 0.00 C HETATM 27 C22 UNL 1 -1.933 0.360 -1.100 1.00 0.00 C HETATM 28 C23 UNL 1 -2.233 -0.545 -2.067 1.00 0.00 C HETATM 29 C24 UNL 1 -1.141 -1.114 -2.737 1.00 0.00 C HETATM 30 C25 UNL 1 0.170 -0.798 -2.462 1.00 0.00 C HETATM 31 O4 UNL 1 1.141 -1.458 -3.217 1.00 0.00 O HETATM 32 C26 UNL 1 0.829 -2.400 -4.209 1.00 0.00 C HETATM 33 N3 UNL 1 -3.669 -0.720 -2.197 1.00 0.00 N HETATM 34 C27 UNL 1 -4.143 -1.871 -2.940 1.00 0.00 C HETATM 35 C28 UNL 1 -4.284 0.369 -1.545 1.00 0.00 C HETATM 36 C29 UNL 1 -5.592 0.205 -0.871 1.00 0.00 C HETATM 37 O5 UNL 1 -5.771 1.442 -0.144 1.00 0.00 O HETATM 38 C30 UNL 1 -6.734 0.107 -1.758 1.00 0.00 C HETATM 39 N4 UNL 1 -6.996 -0.920 -2.695 1.00 0.00 N HETATM 40 O6 UNL 1 -7.625 1.035 -1.713 1.00 0.00 O HETATM 41 C31 UNL 1 -5.517 -0.908 0.127 1.00 0.00 C HETATM 42 O7 UNL 1 -6.786 -1.001 0.730 1.00 0.00 O HETATM 43 C32 UNL 1 -4.412 -0.697 1.133 1.00 0.00 C HETATM 44 C33 UNL 1 -3.636 -2.018 1.350 1.00 0.00 C HETATM 45 C34 UNL 1 -4.546 -3.098 1.871 1.00 0.00 C HETATM 46 C35 UNL 1 -5.110 -0.462 2.442 1.00 0.00 C HETATM 47 C36 UNL 1 -4.844 0.489 3.295 1.00 0.00 C HETATM 48 C37 UNL 1 -3.739 1.484 2.992 1.00 0.00 C HETATM 49 N5 UNL 1 -3.755 1.596 1.572 1.00 0.00 N HETATM 50 C38 UNL 1 -3.040 2.673 0.991 1.00 0.00 C HETATM 51 C39 UNL 1 -3.196 2.352 -0.494 1.00 0.00 C HETATM 52 C40 UNL 1 -3.228 0.814 -0.543 1.00 0.00 C HETATM 53 C41 UNL 1 -3.460 0.381 0.857 1.00 0.00 C HETATM 54 C42 UNL 1 2.110 1.680 -0.352 1.00 0.00 C HETATM 55 C43 UNL 1 4.362 0.946 2.966 1.00 0.00 C HETATM 56 H1 UNL 1 7.219 4.373 2.419 1.00 0.00 H HETATM 57 H2 UNL 1 6.339 3.815 0.975 1.00 0.00 H HETATM 58 H3 UNL 1 5.686 5.150 2.023 1.00 0.00 H HETATM 59 H4 UNL 1 6.269 2.741 3.603 1.00 0.00 H HETATM 60 H5 UNL 1 4.685 3.656 3.438 1.00 0.00 H HETATM 61 H6 UNL 1 6.774 1.103 2.123 1.00 0.00 H HETATM 62 H7 UNL 1 4.662 2.650 0.020 1.00 0.00 H HETATM 63 H8 UNL 1 3.646 3.477 1.288 1.00 0.00 H HETATM 64 H9 UNL 1 3.599 0.587 0.671 1.00 0.00 H HETATM 65 H10 UNL 1 1.205 1.516 2.073 1.00 0.00 H HETATM 66 H11 UNL 1 2.426 2.628 2.615 1.00 0.00 H HETATM 67 H12 UNL 1 2.170 -1.063 3.663 1.00 0.00 H HETATM 68 H13 UNL 1 3.619 -1.237 2.658 1.00 0.00 H HETATM 69 H14 UNL 1 1.250 -1.965 1.786 1.00 0.00 H HETATM 70 H15 UNL 1 1.095 -0.300 1.233 1.00 0.00 H HETATM 71 H16 UNL 1 3.816 -1.167 -2.639 1.00 0.00 H HETATM 72 H17 UNL 1 5.390 -3.416 -2.362 1.00 0.00 H HETATM 73 H18 UNL 1 6.046 -5.245 -0.792 1.00 0.00 H HETATM 74 H19 UNL 1 5.046 -5.262 1.411 1.00 0.00 H HETATM 75 H20 UNL 1 3.428 -3.529 2.073 1.00 0.00 H HETATM 76 H21 UNL 1 3.810 1.462 -4.630 1.00 0.00 H HETATM 77 H22 UNL 1 5.354 1.645 -3.692 1.00 0.00 H HETATM 78 H23 UNL 1 4.162 3.042 -3.713 1.00 0.00 H HETATM 79 H24 UNL 1 -0.518 1.418 -0.015 1.00 0.00 H HETATM 80 H25 UNL 1 -1.350 -1.851 -3.530 1.00 0.00 H HETATM 81 H26 UNL 1 0.398 -3.285 -3.701 1.00 0.00 H HETATM 82 H27 UNL 1 1.812 -2.719 -4.645 1.00 0.00 H HETATM 83 H28 UNL 1 0.157 -1.926 -4.940 1.00 0.00 H HETATM 84 H29 UNL 1 -4.867 -2.508 -2.480 1.00 0.00 H HETATM 85 H30 UNL 1 -3.307 -2.523 -3.306 1.00 0.00 H HETATM 86 H31 UNL 1 -4.585 -1.474 -3.906 1.00 0.00 H HETATM 87 H32 UNL 1 -4.339 1.213 -2.311 1.00 0.00 H HETATM 88 H33 UNL 1 -6.288 2.014 -0.757 1.00 0.00 H HETATM 89 H34 UNL 1 -7.302 -1.849 -2.381 1.00 0.00 H HETATM 90 H35 UNL 1 -6.868 -0.695 -3.711 1.00 0.00 H HETATM 91 H36 UNL 1 -5.363 -1.861 -0.383 1.00 0.00 H HETATM 92 H37 UNL 1 -7.486 -0.523 0.205 1.00 0.00 H HETATM 93 H38 UNL 1 -3.213 -2.368 0.380 1.00 0.00 H HETATM 94 H39 UNL 1 -2.824 -1.862 2.076 1.00 0.00 H HETATM 95 H40 UNL 1 -4.333 -3.253 2.951 1.00 0.00 H HETATM 96 H41 UNL 1 -5.620 -2.900 1.676 1.00 0.00 H HETATM 97 H42 UNL 1 -4.296 -4.045 1.354 1.00 0.00 H HETATM 98 H43 UNL 1 -5.923 -1.157 2.710 1.00 0.00 H HETATM 99 H44 UNL 1 -5.380 0.598 4.218 1.00 0.00 H HETATM 100 H45 UNL 1 -2.779 1.121 3.399 1.00 0.00 H HETATM 101 H46 UNL 1 -3.980 2.489 3.404 1.00 0.00 H HETATM 102 H47 UNL 1 -1.996 2.779 1.297 1.00 0.00 H HETATM 103 H48 UNL 1 -3.635 3.625 1.127 1.00 0.00 H HETATM 104 H49 UNL 1 -2.289 2.727 -1.010 1.00 0.00 H HETATM 105 H50 UNL 1 -4.061 2.816 -0.950 1.00 0.00 H HETATM 106 H51 UNL 1 -2.453 0.050 1.269 1.00 0.00 H HETATM 107 H52 UNL 1 1.153 2.081 0.032 1.00 0.00 H HETATM 108 H53 UNL 1 2.522 2.560 -0.939 1.00 0.00 H HETATM 109 H54 UNL 1 4.638 1.198 4.037 1.00 0.00 H HETATM 110 H55 UNL 1 4.884 -0.050 2.820 1.00 0.00 H CONECT 1 2 56 57 58 CONECT 2 3 59 60 CONECT 3 4 5 55 CONECT 4 61 CONECT 5 6 62 63 CONECT 6 7 54 64 CONECT 7 8 65 66 CONECT 8 9 55 CONECT 9 10 67 68 CONECT 10 11 69 70 CONECT 11 12 12 19 CONECT 12 13 20 CONECT 13 14 71 CONECT 14 15 15 19 CONECT 15 16 72 CONECT 16 17 17 73 CONECT 17 18 74 CONECT 18 19 19 75 CONECT 20 21 25 54 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 76 77 78 CONECT 25 26 26 30 CONECT 26 27 79 CONECT 27 28 28 52 CONECT 28 29 33 CONECT 29 30 30 80 CONECT 30 31 CONECT 31 32 CONECT 32 81 82 83 CONECT 33 34 35 CONECT 34 84 85 86 CONECT 35 36 52 87 CONECT 36 37 38 41 CONECT 37 88 CONECT 38 39 40 40 CONECT 39 89 90 CONECT 41 42 43 91 CONECT 42 92 CONECT 43 44 46 53 CONECT 44 45 93 94 CONECT 45 95 96 97 CONECT 46 47 47 98 CONECT 47 48 99 CONECT 48 49 100 101 CONECT 49 50 53 CONECT 50 51 102 103 CONECT 51 52 104 105 CONECT 52 53 CONECT 53 106 CONECT 54 107 108 CONECT 55 109 110 END