COMPND HMDB0015179 HETATM 1 C1 UNL 1 -4.809 5.371 -0.551 1.00 0.00 C HETATM 2 O1 UNL 1 -4.801 4.062 -0.077 1.00 0.00 O HETATM 3 C2 UNL 1 -3.927 3.248 -0.742 1.00 0.00 C HETATM 4 C3 UNL 1 -2.870 2.650 0.154 1.00 0.00 C HETATM 5 C4 UNL 1 -1.670 2.411 -0.360 1.00 0.00 C HETATM 6 O2 UNL 1 -1.063 3.403 -1.042 1.00 0.00 O HETATM 7 C5 UNL 1 -0.170 4.398 -0.757 1.00 0.00 C HETATM 8 C6 UNL 1 -0.276 5.678 -1.480 1.00 0.00 C HETATM 9 O3 UNL 1 -0.304 4.665 0.674 1.00 0.00 O HETATM 10 C7 UNL 1 0.142 3.437 1.220 1.00 0.00 C HETATM 11 C8 UNL 1 -0.319 2.825 2.384 1.00 0.00 C HETATM 12 C9 UNL 1 -1.358 3.433 3.204 1.00 0.00 C HETATM 13 C10 UNL 1 0.313 1.637 2.639 1.00 0.00 C HETATM 14 O4 UNL 1 -0.156 1.033 3.810 1.00 0.00 O HETATM 15 C11 UNL 1 1.311 1.082 1.832 1.00 0.00 C HETATM 16 C12 UNL 1 1.828 -0.173 2.247 1.00 0.00 C HETATM 17 O5 UNL 1 1.277 -0.629 3.412 1.00 0.00 O HETATM 18 C13 UNL 1 2.829 -0.838 1.486 1.00 0.00 C HETATM 19 C14 UNL 1 3.286 -0.242 0.359 1.00 0.00 C HETATM 20 C15 UNL 1 4.386 -0.608 -0.594 1.00 0.00 C HETATM 21 N1 UNL 1 5.196 -1.556 -0.615 1.00 0.00 N HETATM 22 N2 UNL 1 6.180 -1.830 -1.519 1.00 0.00 N HETATM 23 C16 UNL 1 6.381 -0.994 -2.672 1.00 0.00 C HETATM 24 C17 UNL 1 7.768 -1.313 -3.207 1.00 0.00 C HETATM 25 N3 UNL 1 8.696 -1.362 -2.089 1.00 0.00 N HETATM 26 C18 UNL 1 8.544 -0.170 -1.258 1.00 0.00 C HETATM 27 C19 UNL 1 8.494 -2.566 -1.299 1.00 0.00 C HETATM 28 C20 UNL 1 7.038 -2.989 -1.307 1.00 0.00 C HETATM 29 C21 UNL 1 2.731 1.040 -0.032 1.00 0.00 C HETATM 30 O6 UNL 1 3.445 1.308 -1.221 1.00 0.00 O HETATM 31 C22 UNL 1 1.780 1.684 0.667 1.00 0.00 C HETATM 32 C23 UNL 1 1.117 2.911 0.422 1.00 0.00 C HETATM 33 C24 UNL 1 1.265 3.871 -0.650 1.00 0.00 C HETATM 34 O7 UNL 1 2.065 4.383 -1.448 1.00 0.00 O HETATM 35 N4 UNL 1 3.179 -2.150 2.028 1.00 0.00 N HETATM 36 C25 UNL 1 3.367 -3.301 1.635 1.00 0.00 C HETATM 37 O8 UNL 1 4.367 -4.104 2.319 1.00 0.00 O HETATM 38 C26 UNL 1 2.682 -3.941 0.537 1.00 0.00 C HETATM 39 C27 UNL 1 3.474 -4.406 -0.700 1.00 0.00 C HETATM 40 C28 UNL 1 1.364 -4.146 0.554 1.00 0.00 C HETATM 41 C29 UNL 1 0.479 -4.251 1.695 1.00 0.00 C HETATM 42 C30 UNL 1 -0.101 -3.300 2.388 1.00 0.00 C HETATM 43 C31 UNL 1 -1.148 -2.324 2.018 1.00 0.00 C HETATM 44 C32 UNL 1 -2.026 -2.012 3.245 1.00 0.00 C HETATM 45 C33 UNL 1 -2.099 -2.822 0.944 1.00 0.00 C HETATM 46 O9 UNL 1 -1.642 -4.034 0.449 1.00 0.00 O HETATM 47 C34 UNL 1 -2.323 -1.785 -0.129 1.00 0.00 C HETATM 48 C35 UNL 1 -2.269 -2.398 -1.503 1.00 0.00 C HETATM 49 C36 UNL 1 -3.678 -1.149 0.077 1.00 0.00 C HETATM 50 O10 UNL 1 -3.614 -0.422 1.285 1.00 0.00 O HETATM 51 C37 UNL 1 -4.166 -0.306 -1.051 1.00 0.00 C HETATM 52 C38 UNL 1 -5.167 -1.118 -1.846 1.00 0.00 C HETATM 53 C39 UNL 1 -4.902 0.940 -0.574 1.00 0.00 C HETATM 54 O11 UNL 1 -6.287 0.717 -0.473 1.00 0.00 O HETATM 55 C40 UNL 1 -6.895 0.778 0.766 1.00 0.00 C HETATM 56 C41 UNL 1 -8.358 0.546 0.902 1.00 0.00 C HETATM 57 O12 UNL 1 -6.256 1.028 1.818 1.00 0.00 O HETATM 58 C42 UNL 1 -4.661 2.129 -1.456 1.00 0.00 C HETATM 59 C43 UNL 1 -3.925 1.782 -2.705 1.00 0.00 C HETATM 60 H1 UNL 1 -3.804 5.833 -0.455 1.00 0.00 H HETATM 61 H2 UNL 1 -5.070 5.347 -1.627 1.00 0.00 H HETATM 62 H3 UNL 1 -5.541 5.952 0.058 1.00 0.00 H HETATM 63 H4 UNL 1 -3.421 3.860 -1.537 1.00 0.00 H HETATM 64 H5 UNL 1 -3.179 2.455 1.171 1.00 0.00 H HETATM 65 H6 UNL 1 -1.292 1.389 -0.163 1.00 0.00 H HETATM 66 H7 UNL 1 -0.383 6.567 -0.800 1.00 0.00 H HETATM 67 H8 UNL 1 -1.225 5.690 -2.093 1.00 0.00 H HETATM 68 H9 UNL 1 0.607 5.924 -2.119 1.00 0.00 H HETATM 69 H10 UNL 1 -1.009 3.738 4.215 1.00 0.00 H HETATM 70 H11 UNL 1 -1.815 4.317 2.740 1.00 0.00 H HETATM 71 H12 UNL 1 -2.160 2.666 3.402 1.00 0.00 H HETATM 72 H13 UNL 1 -0.852 1.403 4.388 1.00 0.00 H HETATM 73 H14 UNL 1 0.747 -0.633 4.148 1.00 0.00 H HETATM 74 H15 UNL 1 4.517 0.070 -1.457 1.00 0.00 H HETATM 75 H16 UNL 1 6.286 0.086 -2.425 1.00 0.00 H HETATM 76 H17 UNL 1 5.655 -1.214 -3.474 1.00 0.00 H HETATM 77 H18 UNL 1 7.729 -2.312 -3.652 1.00 0.00 H HETATM 78 H19 UNL 1 8.119 -0.523 -3.898 1.00 0.00 H HETATM 79 H20 UNL 1 8.435 0.680 -1.942 1.00 0.00 H HETATM 80 H21 UNL 1 7.674 -0.229 -0.597 1.00 0.00 H HETATM 81 H22 UNL 1 9.514 -0.099 -0.693 1.00 0.00 H HETATM 82 H23 UNL 1 8.821 -2.333 -0.269 1.00 0.00 H HETATM 83 H24 UNL 1 9.086 -3.394 -1.714 1.00 0.00 H HETATM 84 H25 UNL 1 6.825 -3.738 -2.086 1.00 0.00 H HETATM 85 H26 UNL 1 6.833 -3.415 -0.315 1.00 0.00 H HETATM 86 H27 UNL 1 3.546 1.910 -1.906 1.00 0.00 H HETATM 87 H28 UNL 1 4.258 -4.299 3.288 1.00 0.00 H HETATM 88 H29 UNL 1 3.530 -3.626 -1.452 1.00 0.00 H HETATM 89 H30 UNL 1 4.489 -4.681 -0.376 1.00 0.00 H HETATM 90 H31 UNL 1 2.975 -5.319 -1.100 1.00 0.00 H HETATM 91 H32 UNL 1 0.918 -4.260 -0.470 1.00 0.00 H HETATM 92 H33 UNL 1 0.220 -5.306 2.083 1.00 0.00 H HETATM 93 H34 UNL 1 0.228 -3.190 3.446 1.00 0.00 H HETATM 94 H35 UNL 1 -0.740 -1.330 1.726 1.00 0.00 H HETATM 95 H36 UNL 1 -3.047 -2.402 3.097 1.00 0.00 H HETATM 96 H37 UNL 1 -2.075 -0.952 3.480 1.00 0.00 H HETATM 97 H38 UNL 1 -1.623 -2.594 4.126 1.00 0.00 H HETATM 98 H39 UNL 1 -3.110 -3.064 1.382 1.00 0.00 H HETATM 99 H40 UNL 1 -1.870 -4.247 -0.466 1.00 0.00 H HETATM 100 H41 UNL 1 -1.545 -0.990 -0.101 1.00 0.00 H HETATM 101 H42 UNL 1 -1.227 -2.798 -1.696 1.00 0.00 H HETATM 102 H43 UNL 1 -3.058 -3.146 -1.697 1.00 0.00 H HETATM 103 H44 UNL 1 -2.382 -1.625 -2.300 1.00 0.00 H HETATM 104 H45 UNL 1 -4.404 -1.984 0.305 1.00 0.00 H HETATM 105 H46 UNL 1 -2.758 0.040 1.366 1.00 0.00 H HETATM 106 H47 UNL 1 -3.300 0.040 -1.632 1.00 0.00 H HETATM 107 H48 UNL 1 -6.098 -0.539 -2.081 1.00 0.00 H HETATM 108 H49 UNL 1 -4.698 -1.431 -2.779 1.00 0.00 H HETATM 109 H50 UNL 1 -5.528 -2.000 -1.251 1.00 0.00 H HETATM 110 H51 UNL 1 -4.514 1.119 0.454 1.00 0.00 H HETATM 111 H52 UNL 1 -8.913 1.329 0.322 1.00 0.00 H HETATM 112 H53 UNL 1 -8.702 0.651 1.943 1.00 0.00 H HETATM 113 H54 UNL 1 -8.569 -0.470 0.535 1.00 0.00 H HETATM 114 H55 UNL 1 -5.671 2.576 -1.702 1.00 0.00 H HETATM 115 H56 UNL 1 -2.813 1.761 -2.556 1.00 0.00 H HETATM 116 H57 UNL 1 -4.078 2.650 -3.422 1.00 0.00 H HETATM 117 H58 UNL 1 -4.289 0.877 -3.184 1.00 0.00 H CONECT 1 2 60 61 62 CONECT 2 3 CONECT 3 4 58 63 CONECT 4 5 5 64 CONECT 5 6 65 CONECT 6 7 CONECT 7 8 9 33 CONECT 8 66 67 68 CONECT 9 10 CONECT 10 11 11 32 CONECT 11 12 13 CONECT 12 69 70 71 CONECT 13 14 15 15 CONECT 14 72 CONECT 15 16 31 CONECT 16 17 18 18 CONECT 17 73 CONECT 18 19 35 CONECT 19 20 29 29 CONECT 20 21 21 74 CONECT 21 22 CONECT 22 23 28 CONECT 23 24 75 76 CONECT 24 25 77 78 CONECT 25 26 27 CONECT 26 79 80 81 CONECT 27 28 82 83 CONECT 28 84 85 CONECT 29 30 31 CONECT 30 86 CONECT 31 32 32 CONECT 32 33 CONECT 33 34 34 CONECT 35 36 36 CONECT 36 37 38 CONECT 37 87 CONECT 38 39 40 40 CONECT 39 88 89 90 CONECT 40 41 91 CONECT 41 42 42 92 CONECT 42 43 93 CONECT 43 44 45 94 CONECT 44 95 96 97 CONECT 45 46 47 98 CONECT 46 99 CONECT 47 48 49 100 CONECT 48 101 102 103 CONECT 49 50 51 104 CONECT 50 105 CONECT 51 52 53 106 CONECT 52 107 108 109 CONECT 53 54 58 110 CONECT 54 55 CONECT 55 56 57 57 CONECT 56 111 112 113 CONECT 58 59 114 CONECT 59 115 116 117 END