COMPND HMDB0039191 HETATM 1 O1 UNL 1 3.863 -2.672 0.405 1.00 0.00 O HETATM 2 C1 UNL 1 4.040 -1.569 -0.210 1.00 0.00 C HETATM 3 O2 UNL 1 2.973 -0.850 -0.724 1.00 0.00 O HETATM 4 C2 UNL 1 1.686 -1.384 -0.541 1.00 0.00 C HETATM 5 C3 UNL 1 0.594 -0.552 -1.120 1.00 0.00 C HETATM 6 O3 UNL 1 -0.611 -1.164 -0.887 1.00 0.00 O HETATM 7 C4 UNL 1 -1.579 -0.330 -0.313 1.00 0.00 C HETATM 8 O4 UNL 1 -2.751 -1.072 -0.198 1.00 0.00 O HETATM 9 C5 UNL 1 -3.319 -1.249 1.052 1.00 0.00 C HETATM 10 O5 UNL 1 -2.801 -0.756 2.086 1.00 0.00 O HETATM 11 C6 UNL 1 -4.552 -2.022 1.228 1.00 0.00 C HETATM 12 C7 UNL 1 -5.191 -2.597 0.151 1.00 0.00 C HETATM 13 C8 UNL 1 -6.346 -3.321 0.316 1.00 0.00 C HETATM 14 O6 UNL 1 -6.969 -3.893 -0.808 1.00 0.00 O HETATM 15 C9 UNL 1 -6.922 -3.507 1.558 1.00 0.00 C HETATM 16 O7 UNL 1 -8.096 -4.245 1.711 1.00 0.00 O HETATM 17 C10 UNL 1 -6.278 -2.930 2.631 1.00 0.00 C HETATM 18 O8 UNL 1 -6.836 -3.101 3.896 1.00 0.00 O HETATM 19 C11 UNL 1 -5.117 -2.201 2.472 1.00 0.00 C HETATM 20 C12 UNL 1 -1.732 0.841 -1.286 1.00 0.00 C HETATM 21 O9 UNL 1 -1.639 0.295 -2.588 1.00 0.00 O HETATM 22 C13 UNL 1 -2.644 0.443 -3.535 1.00 0.00 C HETATM 23 O10 UNL 1 -3.652 1.084 -3.199 1.00 0.00 O HETATM 24 C14 UNL 1 -2.450 -0.155 -4.842 1.00 0.00 C HETATM 25 C15 UNL 1 -1.311 -0.856 -5.162 1.00 0.00 C HETATM 26 C16 UNL 1 -1.108 -1.427 -6.390 1.00 0.00 C HETATM 27 O11 UNL 1 0.051 -2.114 -6.648 1.00 0.00 O HETATM 28 C17 UNL 1 -2.069 -1.308 -7.355 1.00 0.00 C HETATM 29 O12 UNL 1 -1.862 -1.891 -8.607 1.00 0.00 O HETATM 30 C18 UNL 1 -3.226 -0.616 -7.081 1.00 0.00 C HETATM 31 O13 UNL 1 -4.184 -0.512 -8.080 1.00 0.00 O HETATM 32 C19 UNL 1 -3.412 -0.040 -5.819 1.00 0.00 C HETATM 33 C20 UNL 1 -0.499 1.698 -1.087 1.00 0.00 C HETATM 34 O14 UNL 1 -0.207 2.487 -2.179 1.00 0.00 O HETATM 35 C21 UNL 1 0.685 0.871 -0.624 1.00 0.00 C HETATM 36 O15 UNL 1 0.863 0.956 0.774 1.00 0.00 O HETATM 37 C22 UNL 1 1.980 1.536 1.328 1.00 0.00 C HETATM 38 O16 UNL 1 2.838 1.990 0.500 1.00 0.00 O HETATM 39 C23 UNL 1 2.214 1.650 2.750 1.00 0.00 C HETATM 40 C24 UNL 1 1.321 1.177 3.677 1.00 0.00 C HETATM 41 C25 UNL 1 1.580 1.304 5.041 1.00 0.00 C HETATM 42 O17 UNL 1 0.675 0.825 5.981 1.00 0.00 O HETATM 43 C26 UNL 1 2.738 1.908 5.475 1.00 0.00 C HETATM 44 O18 UNL 1 3.032 2.053 6.831 1.00 0.00 O HETATM 45 C27 UNL 1 3.631 2.380 4.559 1.00 0.00 C HETATM 46 O19 UNL 1 4.811 2.996 4.988 1.00 0.00 O HETATM 47 C28 UNL 1 3.365 2.249 3.195 1.00 0.00 C HETATM 48 C29 UNL 1 5.411 -1.090 -0.354 1.00 0.00 C HETATM 49 C30 UNL 1 5.674 0.090 -1.007 1.00 0.00 C HETATM 50 C31 UNL 1 6.979 0.588 -1.167 1.00 0.00 C HETATM 51 O20 UNL 1 7.187 1.782 -1.834 1.00 0.00 O HETATM 52 C32 UNL 1 8.057 -0.100 -0.667 1.00 0.00 C HETATM 53 O21 UNL 1 9.378 0.299 -0.768 1.00 0.00 O HETATM 54 C33 UNL 1 7.773 -1.302 -0.003 1.00 0.00 C HETATM 55 O22 UNL 1 8.849 -2.011 0.510 1.00 0.00 O HETATM 56 C34 UNL 1 6.491 -1.778 0.147 1.00 0.00 C HETATM 57 H1 UNL 1 1.460 -1.614 0.522 1.00 0.00 H HETATM 58 H2 UNL 1 1.671 -2.374 -1.069 1.00 0.00 H HETATM 59 H3 UNL 1 0.719 -0.495 -2.238 1.00 0.00 H HETATM 60 H4 UNL 1 -1.271 0.025 0.686 1.00 0.00 H HETATM 61 H5 UNL 1 -4.719 -2.439 -0.831 1.00 0.00 H HETATM 62 H6 UNL 1 -6.576 -3.777 -1.733 1.00 0.00 H HETATM 63 H7 UNL 1 -8.508 -4.637 0.877 1.00 0.00 H HETATM 64 H8 UNL 1 -6.416 -2.704 4.731 1.00 0.00 H HETATM 65 H9 UNL 1 -4.649 -1.766 3.360 1.00 0.00 H HETATM 66 H10 UNL 1 -2.672 1.383 -1.120 1.00 0.00 H HETATM 67 H11 UNL 1 -0.563 -0.929 -4.361 1.00 0.00 H HETATM 68 H12 UNL 1 0.774 -2.211 -5.941 1.00 0.00 H HETATM 69 H13 UNL 1 -2.573 -1.799 -9.312 1.00 0.00 H HETATM 70 H14 UNL 1 -5.026 -0.001 -7.861 1.00 0.00 H HETATM 71 H15 UNL 1 -4.344 0.497 -5.649 1.00 0.00 H HETATM 72 H16 UNL 1 -0.754 2.396 -0.240 1.00 0.00 H HETATM 73 H17 UNL 1 0.110 3.404 -1.918 1.00 0.00 H HETATM 74 H18 UNL 1 1.573 1.331 -1.103 1.00 0.00 H HETATM 75 H19 UNL 1 0.396 0.694 3.364 1.00 0.00 H HETATM 76 H20 UNL 1 -0.190 0.374 5.654 1.00 0.00 H HETATM 77 H21 UNL 1 2.371 1.704 7.537 1.00 0.00 H HETATM 78 H22 UNL 1 5.039 3.109 5.951 1.00 0.00 H HETATM 79 H23 UNL 1 4.122 2.649 2.530 1.00 0.00 H HETATM 80 H24 UNL 1 4.859 0.684 -1.428 1.00 0.00 H HETATM 81 H25 UNL 1 8.115 2.131 -1.945 1.00 0.00 H HETATM 82 H26 UNL 1 9.663 1.142 -1.225 1.00 0.00 H HETATM 83 H27 UNL 1 8.673 -2.878 0.992 1.00 0.00 H HETATM 84 H28 UNL 1 6.268 -2.710 0.662 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 48 CONECT 3 4 CONECT 4 5 57 58 CONECT 5 6 35 59 CONECT 6 7 CONECT 7 8 20 60 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 19 CONECT 12 13 61 CONECT 13 14 15 15 CONECT 14 62 CONECT 15 16 17 CONECT 16 63 CONECT 17 18 19 19 CONECT 18 64 CONECT 19 65 CONECT 20 21 33 66 CONECT 21 22 CONECT 22 23 23 24 CONECT 24 25 25 32 CONECT 25 26 67 CONECT 26 27 28 28 CONECT 27 68 CONECT 28 29 30 CONECT 29 69 CONECT 30 31 32 32 CONECT 31 70 CONECT 32 71 CONECT 33 34 35 72 CONECT 34 73 CONECT 35 36 74 CONECT 36 37 CONECT 37 38 38 39 CONECT 39 40 40 47 CONECT 40 41 75 CONECT 41 42 43 43 CONECT 42 76 CONECT 43 44 45 CONECT 44 77 CONECT 45 46 47 47 CONECT 46 78 CONECT 47 79 CONECT 48 49 49 56 CONECT 49 50 80 CONECT 50 51 52 52 CONECT 51 81 CONECT 52 53 54 CONECT 53 82 CONECT 54 55 56 56 CONECT 55 83 CONECT 56 84 END