COMPND HMDB0301093 HETATM 1 C1 UNL 1 13.613 -0.323 3.926 1.00 0.00 C HETATM 2 C2 UNL 1 12.396 0.521 3.687 1.00 0.00 C HETATM 3 C3 UNL 1 11.868 0.459 2.278 1.00 0.00 C HETATM 4 C4 UNL 1 12.871 0.927 1.273 1.00 0.00 C HETATM 5 C5 UNL 1 12.307 0.865 -0.142 1.00 0.00 C HETATM 6 O1 UNL 1 11.197 1.636 -0.294 1.00 0.00 O HETATM 7 C6 UNL 1 12.179 -0.555 -0.612 1.00 0.00 C HETATM 8 C7 UNL 1 11.632 -0.661 -1.979 1.00 0.00 C HETATM 9 C8 UNL 1 10.303 -0.129 -2.253 1.00 0.00 C HETATM 10 C9 UNL 1 9.109 -0.695 -1.613 1.00 0.00 C HETATM 11 C10 UNL 1 8.963 -0.693 -0.134 1.00 0.00 C HETATM 12 C11 UNL 1 7.549 -1.337 0.115 1.00 0.00 C HETATM 13 C12 UNL 1 7.334 -1.424 1.564 1.00 0.00 C HETATM 14 O2 UNL 1 8.255 -1.052 2.314 1.00 0.00 O HETATM 15 S1 UNL 1 5.871 -2.011 2.349 1.00 0.00 S HETATM 16 C13 UNL 1 4.477 -2.299 1.269 1.00 0.00 C HETATM 17 C14 UNL 1 4.671 -3.378 0.248 1.00 0.00 C HETATM 18 N1 UNL 1 3.465 -3.546 -0.555 1.00 0.00 N HETATM 19 C15 UNL 1 2.992 -2.462 -1.315 1.00 0.00 C HETATM 20 O3 UNL 1 3.587 -1.370 -1.319 1.00 0.00 O HETATM 21 C16 UNL 1 1.763 -2.603 -2.123 1.00 0.00 C HETATM 22 C17 UNL 1 1.325 -1.235 -2.662 1.00 0.00 C HETATM 23 N2 UNL 1 1.099 -0.398 -1.508 1.00 0.00 N HETATM 24 C18 UNL 1 0.674 0.950 -1.536 1.00 0.00 C HETATM 25 O4 UNL 1 0.473 1.481 -2.657 1.00 0.00 O HETATM 26 C19 UNL 1 0.461 1.750 -0.322 1.00 0.00 C HETATM 27 O5 UNL 1 0.209 3.104 -0.666 1.00 0.00 O HETATM 28 C20 UNL 1 -0.637 1.319 0.581 1.00 0.00 C HETATM 29 C21 UNL 1 -0.541 -0.051 1.156 1.00 0.00 C HETATM 30 C22 UNL 1 -0.601 2.289 1.779 1.00 0.00 C HETATM 31 C23 UNL 1 -2.017 1.481 -0.017 1.00 0.00 C HETATM 32 O6 UNL 1 -2.177 0.740 -1.176 1.00 0.00 O HETATM 33 P1 UNL 1 -3.724 0.966 -1.773 1.00 0.00 P HETATM 34 O7 UNL 1 -4.093 2.416 -1.573 1.00 0.00 O HETATM 35 O8 UNL 1 -3.747 0.648 -3.435 1.00 0.00 O HETATM 36 O9 UNL 1 -4.873 0.027 -0.954 1.00 0.00 O HETATM 37 P2 UNL 1 -6.221 -0.222 -1.938 1.00 0.00 P HETATM 38 O10 UNL 1 -6.149 -1.645 -2.501 1.00 0.00 O HETATM 39 O11 UNL 1 -6.305 0.891 -3.210 1.00 0.00 O HETATM 40 O12 UNL 1 -7.604 -0.115 -1.007 1.00 0.00 O HETATM 41 C24 UNL 1 -8.074 1.190 -0.858 1.00 0.00 C HETATM 42 C25 UNL 1 -9.321 1.084 0.010 1.00 0.00 C HETATM 43 O13 UNL 1 -8.999 0.524 1.249 1.00 0.00 O HETATM 44 C26 UNL 1 -10.071 -0.361 1.553 1.00 0.00 C HETATM 45 N3 UNL 1 -11.176 0.466 1.904 1.00 0.00 N HETATM 46 C27 UNL 1 -11.066 1.659 2.561 1.00 0.00 C HETATM 47 N4 UNL 1 -12.278 2.201 2.753 1.00 0.00 N HETATM 48 C28 UNL 1 -13.192 1.346 2.212 1.00 0.00 C HETATM 49 C29 UNL 1 -14.567 1.386 2.119 1.00 0.00 C HETATM 50 N5 UNL 1 -15.292 2.472 2.651 1.00 0.00 N HETATM 51 N6 UNL 1 -15.180 0.352 1.508 1.00 0.00 N HETATM 52 C30 UNL 1 -14.473 -0.681 1.007 1.00 0.00 C HETATM 53 N7 UNL 1 -13.138 -0.707 1.104 1.00 0.00 N HETATM 54 C31 UNL 1 -12.495 0.287 1.697 1.00 0.00 C HETATM 55 C32 UNL 1 -10.153 -1.072 0.247 1.00 0.00 C HETATM 56 O14 UNL 1 -11.078 -2.039 0.098 1.00 0.00 O HETATM 57 C33 UNL 1 -10.246 0.106 -0.695 1.00 0.00 C HETATM 58 O15 UNL 1 -9.878 -0.184 -1.984 1.00 0.00 O HETATM 59 P3 UNL 1 -11.221 0.162 -2.983 1.00 0.00 P HETATM 60 O16 UNL 1 -12.477 -0.388 -2.307 1.00 0.00 O HETATM 61 O17 UNL 1 -11.104 -0.617 -4.475 1.00 0.00 O HETATM 62 O18 UNL 1 -11.440 1.819 -3.168 1.00 0.00 O HETATM 63 H1 UNL 1 14.110 -0.069 4.892 1.00 0.00 H HETATM 64 H2 UNL 1 14.371 -0.178 3.134 1.00 0.00 H HETATM 65 H3 UNL 1 13.327 -1.408 3.933 1.00 0.00 H HETATM 66 H4 UNL 1 12.607 1.595 3.943 1.00 0.00 H HETATM 67 H5 UNL 1 11.609 0.220 4.431 1.00 0.00 H HETATM 68 H6 UNL 1 11.630 -0.610 2.077 1.00 0.00 H HETATM 69 H7 UNL 1 10.942 1.093 2.249 1.00 0.00 H HETATM 70 H8 UNL 1 13.746 0.229 1.275 1.00 0.00 H HETATM 71 H9 UNL 1 13.229 1.930 1.518 1.00 0.00 H HETATM 72 H10 UNL 1 13.117 1.351 -0.776 1.00 0.00 H HETATM 73 H11 UNL 1 11.359 2.522 -0.706 1.00 0.00 H HETATM 74 H12 UNL 1 11.734 -1.242 0.107 1.00 0.00 H HETATM 75 H13 UNL 1 13.283 -0.962 -0.740 1.00 0.00 H HETATM 76 H14 UNL 1 11.709 -1.767 -2.326 1.00 0.00 H HETATM 77 H15 UNL 1 12.417 -0.182 -2.664 1.00 0.00 H HETATM 78 H16 UNL 1 10.255 0.996 -2.190 1.00 0.00 H HETATM 79 H17 UNL 1 10.117 -0.286 -3.390 1.00 0.00 H HETATM 80 H18 UNL 1 9.046 -1.790 -1.938 1.00 0.00 H HETATM 81 H19 UNL 1 8.195 -0.192 -2.066 1.00 0.00 H HETATM 82 H20 UNL 1 8.953 0.302 0.339 1.00 0.00 H HETATM 83 H21 UNL 1 9.613 -1.384 0.424 1.00 0.00 H HETATM 84 H22 UNL 1 7.682 -2.358 -0.290 1.00 0.00 H HETATM 85 H23 UNL 1 6.853 -0.697 -0.421 1.00 0.00 H HETATM 86 H24 UNL 1 4.165 -1.345 0.815 1.00 0.00 H HETATM 87 H25 UNL 1 3.611 -2.609 1.939 1.00 0.00 H HETATM 88 H26 UNL 1 4.940 -4.345 0.695 1.00 0.00 H HETATM 89 H27 UNL 1 5.452 -3.061 -0.502 1.00 0.00 H HETATM 90 H28 UNL 1 2.976 -4.486 -0.547 1.00 0.00 H HETATM 91 H29 UNL 1 0.924 -3.065 -1.563 1.00 0.00 H HETATM 92 H30 UNL 1 1.942 -3.237 -3.017 1.00 0.00 H HETATM 93 H31 UNL 1 0.474 -1.322 -3.336 1.00 0.00 H HETATM 94 H32 UNL 1 2.187 -0.843 -3.240 1.00 0.00 H HETATM 95 H33 UNL 1 1.278 -0.822 -0.568 1.00 0.00 H HETATM 96 H34 UNL 1 1.406 1.795 0.272 1.00 0.00 H HETATM 97 H35 UNL 1 -0.220 3.152 -1.558 1.00 0.00 H HETATM 98 H36 UNL 1 -1.238 -0.177 2.043 1.00 0.00 H HETATM 99 H37 UNL 1 -0.850 -0.838 0.419 1.00 0.00 H HETATM 100 H38 UNL 1 0.454 -0.294 1.570 1.00 0.00 H HETATM 101 H39 UNL 1 -1.314 2.003 2.561 1.00 0.00 H HETATM 102 H40 UNL 1 -0.688 3.317 1.412 1.00 0.00 H HETATM 103 H41 UNL 1 0.418 2.118 2.232 1.00 0.00 H HETATM 104 H42 UNL 1 -2.782 1.142 0.711 1.00 0.00 H HETATM 105 H43 UNL 1 -2.255 2.543 -0.261 1.00 0.00 H HETATM 106 H44 UNL 1 -2.903 0.205 -3.738 1.00 0.00 H HETATM 107 H45 UNL 1 -5.829 1.712 -2.956 1.00 0.00 H HETATM 108 H46 UNL 1 -7.325 1.846 -0.370 1.00 0.00 H HETATM 109 H47 UNL 1 -8.397 1.560 -1.844 1.00 0.00 H HETATM 110 H48 UNL 1 -9.804 2.062 0.176 1.00 0.00 H HETATM 111 H49 UNL 1 -9.706 -0.999 2.384 1.00 0.00 H HETATM 112 H50 UNL 1 -10.156 2.140 2.898 1.00 0.00 H HETATM 113 H51 UNL 1 -15.072 2.884 3.559 1.00 0.00 H HETATM 114 H52 UNL 1 -16.079 2.865 2.093 1.00 0.00 H HETATM 115 H53 UNL 1 -15.056 -1.465 0.534 1.00 0.00 H HETATM 116 H54 UNL 1 -9.145 -1.517 0.063 1.00 0.00 H HETATM 117 H55 UNL 1 -10.662 -2.947 -0.028 1.00 0.00 H HETATM 118 H56 UNL 1 -11.295 0.499 -0.623 1.00 0.00 H HETATM 119 H57 UNL 1 -12.003 -0.950 -4.783 1.00 0.00 H HETATM 120 H58 UNL 1 -12.388 2.097 -3.001 1.00 0.00 H CONECT 1 2 63 64 65 CONECT 2 3 66 67 CONECT 3 4 68 69 CONECT 4 5 70 71 CONECT 5 6 7 72 CONECT 6 73 CONECT 7 8 74 75 CONECT 8 9 76 77 CONECT 9 10 78 79 CONECT 10 11 80 81 CONECT 11 12 82 83 CONECT 12 13 84 85 CONECT 13 14 14 15 CONECT 15 16 CONECT 16 17 86 87 CONECT 17 18 88 89 CONECT 18 19 90 CONECT 19 20 20 21 CONECT 21 22 91 92 CONECT 22 23 93 94 CONECT 23 24 95 CONECT 24 25 25 26 CONECT 26 27 28 96 CONECT 27 97 CONECT 28 29 30 31 CONECT 29 98 99 100 CONECT 30 101 102 103 CONECT 31 32 104 105 CONECT 32 33 CONECT 33 34 34 35 36 CONECT 35 106 CONECT 36 37 CONECT 37 38 38 39 40 CONECT 39 107 CONECT 40 41 CONECT 41 42 108 109 CONECT 42 43 57 110 CONECT 43 44 CONECT 44 45 55 111 CONECT 45 46 54 CONECT 46 47 47 112 CONECT 47 48 CONECT 48 49 49 54 CONECT 49 50 51 CONECT 50 113 114 CONECT 51 52 52 CONECT 52 53 115 CONECT 53 54 54 CONECT 55 56 57 116 CONECT 56 117 CONECT 57 58 118 CONECT 58 59 CONECT 59 60 60 61 62 CONECT 61 119 CONECT 62 120 END