COMPND HMDB0302462 HETATM 1 C1 UNL 1 -13.110 -1.352 -0.526 1.00 0.00 C HETATM 2 C2 UNL 1 -12.440 -0.520 0.513 1.00 0.00 C HETATM 3 C3 UNL 1 -11.085 -0.451 0.528 1.00 0.00 C HETATM 4 C4 UNL 1 -10.351 -1.194 -0.476 1.00 0.00 C HETATM 5 C5 UNL 1 -9.052 -1.251 -0.644 1.00 0.00 C HETATM 6 C6 UNL 1 -8.436 -2.037 -1.690 1.00 0.00 C HETATM 7 C7 UNL 1 -9.330 -2.844 -2.626 1.00 0.00 C HETATM 8 C8 UNL 1 -7.153 -2.084 -1.872 1.00 0.00 C HETATM 9 C9 UNL 1 -6.211 -1.356 -1.055 1.00 0.00 C HETATM 10 C10 UNL 1 -4.910 -1.425 -1.273 1.00 0.00 C HETATM 11 C11 UNL 1 -3.875 -0.741 -0.527 1.00 0.00 C HETATM 12 C12 UNL 1 -4.121 0.148 0.605 1.00 0.00 C HETATM 13 C13 UNL 1 -2.609 -0.934 -0.906 1.00 0.00 C HETATM 14 C14 UNL 1 -1.468 -0.308 -0.253 1.00 0.00 C HETATM 15 C15 UNL 1 -0.267 -0.581 -0.727 1.00 0.00 C HETATM 16 C16 UNL 1 0.937 -0.017 -0.162 1.00 0.00 C HETATM 17 C17 UNL 1 2.145 -0.323 -0.677 1.00 0.00 C HETATM 18 C18 UNL 1 2.155 -1.257 -1.831 1.00 0.00 C HETATM 19 C19 UNL 1 3.313 0.285 -0.082 1.00 0.00 C HETATM 20 C20 UNL 1 4.549 0.055 -0.513 1.00 0.00 C HETATM 21 C21 UNL 1 5.747 0.647 0.057 1.00 0.00 C HETATM 22 C22 UNL 1 6.956 0.415 -0.378 1.00 0.00 C HETATM 23 C23 UNL 1 7.204 -0.483 -1.502 1.00 0.00 C HETATM 24 C24 UNL 1 8.145 1.039 0.255 1.00 0.00 C HETATM 25 C25 UNL 1 9.349 0.809 -0.186 1.00 0.00 C HETATM 26 C26 UNL 1 10.514 1.411 0.427 1.00 0.00 C HETATM 27 O1 UNL 1 10.390 2.164 1.398 1.00 0.00 O HETATM 28 C27 UNL 1 11.842 1.103 -0.137 1.00 0.00 C HETATM 29 C28 UNL 1 11.978 1.599 -1.551 1.00 0.00 C HETATM 30 C29 UNL 1 12.054 -0.427 -0.097 1.00 0.00 C HETATM 31 C30 UNL 1 12.280 -0.695 1.354 1.00 0.00 C HETATM 32 O2 UNL 1 13.203 -1.750 1.495 1.00 0.00 O HETATM 33 C31 UNL 1 12.749 0.584 1.970 1.00 0.00 C HETATM 34 C32 UNL 1 12.920 1.553 0.793 1.00 0.00 C HETATM 35 C33 UNL 1 14.315 1.373 0.206 1.00 0.00 C HETATM 36 C34 UNL 1 12.734 2.980 1.211 1.00 0.00 C HETATM 37 C35 UNL 1 -10.364 0.342 1.539 1.00 0.00 C HETATM 38 C36 UNL 1 -9.543 1.426 0.887 1.00 0.00 C HETATM 39 C37 UNL 1 -9.445 -0.608 2.319 1.00 0.00 C HETATM 40 C38 UNL 1 -11.287 1.006 2.555 1.00 0.00 C HETATM 41 C39 UNL 1 -12.536 1.468 1.839 1.00 0.00 C HETATM 42 O3 UNL 1 -13.298 2.324 2.615 1.00 0.00 O HETATM 43 C40 UNL 1 -13.292 0.200 1.479 1.00 0.00 C HETATM 44 H1 UNL 1 -12.769 -1.036 -1.558 1.00 0.00 H HETATM 45 H2 UNL 1 -12.998 -2.433 -0.381 1.00 0.00 H HETATM 46 H3 UNL 1 -14.204 -1.149 -0.516 1.00 0.00 H HETATM 47 H4 UNL 1 -10.923 -1.803 -1.210 1.00 0.00 H HETATM 48 H5 UNL 1 -8.447 -0.692 0.030 1.00 0.00 H HETATM 49 H6 UNL 1 -10.028 -2.172 -3.147 1.00 0.00 H HETATM 50 H7 UNL 1 -8.695 -3.404 -3.340 1.00 0.00 H HETATM 51 H8 UNL 1 -9.938 -3.537 -2.018 1.00 0.00 H HETATM 52 H9 UNL 1 -6.729 -2.709 -2.703 1.00 0.00 H HETATM 53 H10 UNL 1 -6.542 -0.739 -0.253 1.00 0.00 H HETATM 54 H11 UNL 1 -4.629 -2.078 -2.111 1.00 0.00 H HETATM 55 H12 UNL 1 -5.199 0.421 0.704 1.00 0.00 H HETATM 56 H13 UNL 1 -3.762 -0.302 1.575 1.00 0.00 H HETATM 57 H14 UNL 1 -3.597 1.127 0.506 1.00 0.00 H HETATM 58 H15 UNL 1 -2.415 -1.605 -1.761 1.00 0.00 H HETATM 59 H16 UNL 1 -1.595 0.349 0.580 1.00 0.00 H HETATM 60 H17 UNL 1 -0.150 -1.258 -1.589 1.00 0.00 H HETATM 61 H18 UNL 1 0.850 0.665 0.684 1.00 0.00 H HETATM 62 H19 UNL 1 3.132 -1.546 -2.202 1.00 0.00 H HETATM 63 H20 UNL 1 1.605 -2.194 -1.516 1.00 0.00 H HETATM 64 H21 UNL 1 1.626 -0.729 -2.649 1.00 0.00 H HETATM 65 H22 UNL 1 3.194 0.959 0.746 1.00 0.00 H HETATM 66 H23 UNL 1 4.611 -0.625 -1.340 1.00 0.00 H HETATM 67 H24 UNL 1 5.629 1.321 0.890 1.00 0.00 H HETATM 68 H25 UNL 1 7.970 -1.237 -1.132 1.00 0.00 H HETATM 69 H26 UNL 1 7.720 0.022 -2.369 1.00 0.00 H HETATM 70 H27 UNL 1 6.374 -1.085 -1.842 1.00 0.00 H HETATM 71 H28 UNL 1 7.972 1.692 1.094 1.00 0.00 H HETATM 72 H29 UNL 1 9.434 0.132 -1.053 1.00 0.00 H HETATM 73 H30 UNL 1 11.351 2.522 -1.642 1.00 0.00 H HETATM 74 H31 UNL 1 11.556 0.863 -2.270 1.00 0.00 H HETATM 75 H32 UNL 1 13.007 1.913 -1.807 1.00 0.00 H HETATM 76 H33 UNL 1 12.904 -0.642 -0.749 1.00 0.00 H HETATM 77 H34 UNL 1 11.110 -0.915 -0.465 1.00 0.00 H HETATM 78 H35 UNL 1 11.337 -1.051 1.849 1.00 0.00 H HETATM 79 H36 UNL 1 14.139 -1.437 1.435 1.00 0.00 H HETATM 80 H37 UNL 1 11.958 0.983 2.619 1.00 0.00 H HETATM 81 H38 UNL 1 13.729 0.499 2.491 1.00 0.00 H HETATM 82 H39 UNL 1 14.723 2.376 -0.027 1.00 0.00 H HETATM 83 H40 UNL 1 14.301 0.814 -0.742 1.00 0.00 H HETATM 84 H41 UNL 1 14.954 0.849 0.971 1.00 0.00 H HETATM 85 H42 UNL 1 13.737 3.496 1.185 1.00 0.00 H HETATM 86 H43 UNL 1 12.342 3.036 2.251 1.00 0.00 H HETATM 87 H44 UNL 1 12.050 3.508 0.523 1.00 0.00 H HETATM 88 H45 UNL 1 -9.499 1.367 -0.210 1.00 0.00 H HETATM 89 H46 UNL 1 -9.936 2.448 1.151 1.00 0.00 H HETATM 90 H47 UNL 1 -8.495 1.322 1.276 1.00 0.00 H HETATM 91 H48 UNL 1 -9.538 -1.633 1.914 1.00 0.00 H HETATM 92 H49 UNL 1 -8.410 -0.288 2.341 1.00 0.00 H HETATM 93 H50 UNL 1 -9.778 -0.658 3.402 1.00 0.00 H HETATM 94 H51 UNL 1 -11.529 0.305 3.392 1.00 0.00 H HETATM 95 H52 UNL 1 -10.764 1.905 2.930 1.00 0.00 H HETATM 96 H53 UNL 1 -12.214 1.935 0.881 1.00 0.00 H HETATM 97 H54 UNL 1 -14.113 1.821 2.879 1.00 0.00 H HETATM 98 H55 UNL 1 -13.419 -0.376 2.437 1.00 0.00 H HETATM 99 H56 UNL 1 -14.297 0.389 1.108 1.00 0.00 H CONECT 1 2 44 45 46 CONECT 2 3 3 43 CONECT 3 4 37 CONECT 4 5 5 47 CONECT 5 6 48 CONECT 6 7 8 8 CONECT 7 49 50 51 CONECT 8 9 52 CONECT 9 10 10 53 CONECT 10 11 54 CONECT 11 12 13 13 CONECT 12 55 56 57 CONECT 13 14 58 CONECT 14 15 15 59 CONECT 15 16 60 CONECT 16 17 17 61 CONECT 17 18 19 CONECT 18 62 63 64 CONECT 19 20 20 65 CONECT 20 21 66 CONECT 21 22 22 67 CONECT 22 23 24 CONECT 23 68 69 70 CONECT 24 25 25 71 CONECT 25 26 72 CONECT 26 27 27 28 CONECT 28 29 30 34 CONECT 29 73 74 75 CONECT 30 31 76 77 CONECT 31 32 33 78 CONECT 32 79 CONECT 33 34 80 81 CONECT 34 35 36 CONECT 35 82 83 84 CONECT 36 85 86 87 CONECT 37 38 39 40 CONECT 38 88 89 90 CONECT 39 91 92 93 CONECT 40 41 94 95 CONECT 41 42 43 96 CONECT 42 97 CONECT 43 98 99 END