COMPND HMDB0259956 HETATM 1 C1 UNL 1 -8.840 4.514 3.432 1.00 0.00 C HETATM 2 N1 UNL 1 -8.690 3.875 2.132 1.00 0.00 N HETATM 3 C2 UNL 1 -9.673 4.228 1.130 1.00 0.00 C HETATM 4 C3 UNL 1 -7.622 2.969 1.928 1.00 0.00 C HETATM 5 C4 UNL 1 -7.422 2.321 0.733 1.00 0.00 C HETATM 6 C5 UNL 1 -6.345 1.437 0.593 1.00 0.00 C HETATM 7 C6 UNL 1 -5.461 1.183 1.619 1.00 0.00 C HETATM 8 N2 UNL 1 -4.377 0.287 1.518 1.00 0.00 N HETATM 9 C7 UNL 1 -4.110 -0.657 0.523 1.00 0.00 C HETATM 10 O1 UNL 1 -4.909 -0.776 -0.433 1.00 0.00 O HETATM 11 N3 UNL 1 -2.966 -1.507 0.528 1.00 0.00 N HETATM 12 C8 UNL 1 -1.939 -1.503 1.532 1.00 0.00 C HETATM 13 C9 UNL 1 -0.830 -0.550 1.264 1.00 0.00 C HETATM 14 C10 UNL 1 -0.686 0.595 2.052 1.00 0.00 C HETATM 15 C11 UNL 1 0.338 1.479 1.794 1.00 0.00 C HETATM 16 C12 UNL 1 1.252 1.296 0.781 1.00 0.00 C HETATM 17 C13 UNL 1 1.131 0.178 -0.006 1.00 0.00 C HETATM 18 C14 UNL 1 2.026 -0.159 -1.141 1.00 0.00 C HETATM 19 N4 UNL 1 3.301 -0.680 -0.782 1.00 0.00 N HETATM 20 C15 UNL 1 4.429 0.175 -0.651 1.00 0.00 C HETATM 21 O2 UNL 1 5.549 -0.335 -0.276 1.00 0.00 O HETATM 22 N5 UNL 1 4.423 1.555 -0.905 1.00 0.00 N HETATM 23 C16 UNL 1 5.552 2.383 -0.778 1.00 0.00 C HETATM 24 C17 UNL 1 5.331 3.767 -0.596 1.00 0.00 C HETATM 25 C18 UNL 1 6.398 4.613 -0.489 1.00 0.00 C HETATM 26 C19 UNL 1 7.716 4.161 -0.551 1.00 0.00 C HETATM 27 N6 UNL 1 8.762 5.109 -0.433 1.00 0.00 N HETATM 28 C20 UNL 1 8.482 6.513 -0.277 1.00 0.00 C HETATM 29 C21 UNL 1 10.128 4.655 -0.465 1.00 0.00 C HETATM 30 C22 UNL 1 7.951 2.824 -0.728 1.00 0.00 C HETATM 31 C23 UNL 1 6.854 1.962 -0.838 1.00 0.00 C HETATM 32 C24 UNL 1 3.460 -2.094 -0.564 1.00 0.00 C HETATM 33 C25 UNL 1 3.207 -2.891 -1.819 1.00 0.00 C HETATM 34 C26 UNL 1 2.679 -4.278 -1.562 1.00 0.00 C HETATM 35 C27 UNL 1 3.680 -5.062 -0.767 1.00 0.00 C HETATM 36 C28 UNL 1 3.252 -5.075 0.672 1.00 0.00 C HETATM 37 C29 UNL 1 3.565 -3.732 1.280 1.00 0.00 C HETATM 38 C30 UNL 1 2.710 -2.631 0.631 1.00 0.00 C HETATM 39 C31 UNL 1 0.084 -0.722 0.260 1.00 0.00 C HETATM 40 C32 UNL 1 -2.840 -2.471 -0.576 1.00 0.00 C HETATM 41 C33 UNL 1 -4.003 -3.437 -0.526 1.00 0.00 C HETATM 42 C34 UNL 1 -3.725 -4.768 -1.153 1.00 0.00 C HETATM 43 C35 UNL 1 -4.120 -4.682 -2.619 1.00 0.00 C HETATM 44 C36 UNL 1 -3.145 -3.758 -3.300 1.00 0.00 C HETATM 45 C37 UNL 1 -3.468 -2.335 -2.989 1.00 0.00 C HETATM 46 C38 UNL 1 -2.665 -1.753 -1.863 1.00 0.00 C HETATM 47 C39 UNL 1 -5.683 1.850 2.819 1.00 0.00 C HETATM 48 C40 UNL 1 -6.738 2.707 2.931 1.00 0.00 C HETATM 49 H1 UNL 1 -9.833 5.000 3.551 1.00 0.00 H HETATM 50 H2 UNL 1 -8.078 5.302 3.561 1.00 0.00 H HETATM 51 H3 UNL 1 -8.785 3.755 4.255 1.00 0.00 H HETATM 52 H4 UNL 1 -10.594 3.602 1.301 1.00 0.00 H HETATM 53 H5 UNL 1 -9.958 5.305 1.230 1.00 0.00 H HETATM 54 H6 UNL 1 -9.316 4.104 0.103 1.00 0.00 H HETATM 55 H7 UNL 1 -8.096 2.497 -0.093 1.00 0.00 H HETATM 56 H8 UNL 1 -6.231 0.961 -0.373 1.00 0.00 H HETATM 57 H9 UNL 1 -3.660 0.329 2.307 1.00 0.00 H HETATM 58 H10 UNL 1 -2.432 -1.278 2.513 1.00 0.00 H HETATM 59 H11 UNL 1 -1.522 -2.544 1.692 1.00 0.00 H HETATM 60 H12 UNL 1 -1.398 0.750 2.860 1.00 0.00 H HETATM 61 H13 UNL 1 0.425 2.353 2.417 1.00 0.00 H HETATM 62 H14 UNL 1 2.054 1.990 0.584 1.00 0.00 H HETATM 63 H15 UNL 1 1.448 -0.841 -1.814 1.00 0.00 H HETATM 64 H16 UNL 1 2.160 0.760 -1.785 1.00 0.00 H HETATM 65 H17 UNL 1 3.526 2.050 -1.229 1.00 0.00 H HETATM 66 H18 UNL 1 4.329 4.134 -0.545 1.00 0.00 H HETATM 67 H19 UNL 1 6.222 5.660 -0.352 1.00 0.00 H HETATM 68 H20 UNL 1 7.807 6.645 0.596 1.00 0.00 H HETATM 69 H21 UNL 1 9.412 7.097 -0.189 1.00 0.00 H HETATM 70 H22 UNL 1 7.894 6.820 -1.175 1.00 0.00 H HETATM 71 H23 UNL 1 10.339 4.220 -1.469 1.00 0.00 H HETATM 72 H24 UNL 1 10.243 3.853 0.299 1.00 0.00 H HETATM 73 H25 UNL 1 10.792 5.473 -0.191 1.00 0.00 H HETATM 74 H26 UNL 1 8.946 2.446 -0.780 1.00 0.00 H HETATM 75 H27 UNL 1 7.070 0.916 -1.000 1.00 0.00 H HETATM 76 H28 UNL 1 4.555 -2.256 -0.306 1.00 0.00 H HETATM 77 H29 UNL 1 2.484 -2.411 -2.517 1.00 0.00 H HETATM 78 H30 UNL 1 4.197 -3.049 -2.346 1.00 0.00 H HETATM 79 H31 UNL 1 2.664 -4.775 -2.581 1.00 0.00 H HETATM 80 H32 UNL 1 1.650 -4.332 -1.214 1.00 0.00 H HETATM 81 H33 UNL 1 3.841 -6.084 -1.174 1.00 0.00 H HETATM 82 H34 UNL 1 4.686 -4.575 -0.805 1.00 0.00 H HETATM 83 H35 UNL 1 3.897 -5.816 1.198 1.00 0.00 H HETATM 84 H36 UNL 1 2.188 -5.362 0.782 1.00 0.00 H HETATM 85 H37 UNL 1 3.408 -3.787 2.367 1.00 0.00 H HETATM 86 H38 UNL 1 4.619 -3.502 1.022 1.00 0.00 H HETATM 87 H39 UNL 1 2.533 -1.889 1.410 1.00 0.00 H HETATM 88 H40 UNL 1 1.720 -3.078 0.370 1.00 0.00 H HETATM 89 H41 UNL 1 -0.013 -1.607 -0.358 1.00 0.00 H HETATM 90 H42 UNL 1 -1.899 -3.041 -0.391 1.00 0.00 H HETATM 91 H43 UNL 1 -4.202 -3.589 0.581 1.00 0.00 H HETATM 92 H44 UNL 1 -4.934 -3.031 -0.963 1.00 0.00 H HETATM 93 H45 UNL 1 -4.413 -5.520 -0.676 1.00 0.00 H HETATM 94 H46 UNL 1 -2.704 -5.139 -1.020 1.00 0.00 H HETATM 95 H47 UNL 1 -4.170 -5.669 -3.108 1.00 0.00 H HETATM 96 H48 UNL 1 -5.123 -4.215 -2.687 1.00 0.00 H HETATM 97 H49 UNL 1 -2.118 -4.070 -3.042 1.00 0.00 H HETATM 98 H50 UNL 1 -3.298 -3.914 -4.403 1.00 0.00 H HETATM 99 H51 UNL 1 -4.541 -2.236 -2.753 1.00 0.00 H HETATM 100 H52 UNL 1 -3.318 -1.729 -3.939 1.00 0.00 H HETATM 101 H53 UNL 1 -3.015 -0.695 -1.734 1.00 0.00 H HETATM 102 H54 UNL 1 -1.587 -1.639 -2.140 1.00 0.00 H HETATM 103 H55 UNL 1 -5.015 1.674 3.630 1.00 0.00 H HETATM 104 H56 UNL 1 -6.853 3.200 3.908 1.00 0.00 H CONECT 1 2 49 50 51 CONECT 2 3 4 CONECT 3 52 53 54 CONECT 4 5 5 48 CONECT 5 6 55 CONECT 6 7 7 56 CONECT 7 8 47 CONECT 8 9 57 CONECT 9 10 10 11 CONECT 11 12 40 CONECT 12 13 58 59 CONECT 13 14 14 39 CONECT 14 15 60 CONECT 15 16 16 61 CONECT 16 17 62 CONECT 17 18 39 39 CONECT 18 19 63 64 CONECT 19 20 32 CONECT 20 21 21 22 CONECT 22 23 65 CONECT 23 24 24 31 CONECT 24 25 66 CONECT 25 26 26 67 CONECT 26 27 30 CONECT 27 28 29 CONECT 28 68 69 70 CONECT 29 71 72 73 CONECT 30 31 31 74 CONECT 31 75 CONECT 32 33 38 76 CONECT 33 34 77 78 CONECT 34 35 79 80 CONECT 35 36 81 82 CONECT 36 37 83 84 CONECT 37 38 85 86 CONECT 38 87 88 CONECT 39 89 CONECT 40 41 46 90 CONECT 41 42 91 92 CONECT 42 43 93 94 CONECT 43 44 95 96 CONECT 44 45 97 98 CONECT 45 46 99 100 CONECT 46 101 102 CONECT 47 48 48 103 CONECT 48 104 END