COMPND HMDB0302435 HETATM 1 C1 UNL 1 9.193 -0.600 -0.824 1.00 0.00 C HETATM 2 C2 UNL 1 9.051 0.160 0.446 1.00 0.00 C HETATM 3 O1 UNL 1 7.868 0.071 1.108 1.00 0.00 O HETATM 4 C3 UNL 1 6.875 0.986 0.737 1.00 0.00 C HETATM 5 O2 UNL 1 5.769 0.698 1.389 1.00 0.00 O HETATM 6 C4 UNL 1 4.586 0.296 1.169 1.00 0.00 C HETATM 7 C5 UNL 1 4.206 -1.096 0.626 1.00 0.00 C HETATM 8 O3 UNL 1 2.843 -1.073 0.625 1.00 0.00 O HETATM 9 C6 UNL 1 2.056 -1.794 -0.151 1.00 0.00 C HETATM 10 O4 UNL 1 0.894 -1.072 -0.412 1.00 0.00 O HETATM 11 C7 UNL 1 -0.260 -1.725 -0.035 1.00 0.00 C HETATM 12 C8 UNL 1 -1.434 -0.817 -0.331 1.00 0.00 C HETATM 13 O5 UNL 1 -2.631 -1.435 0.010 1.00 0.00 O HETATM 14 C9 UNL 1 -3.671 -0.495 0.206 1.00 0.00 C HETATM 15 O6 UNL 1 -4.898 -1.108 -0.081 1.00 0.00 O HETATM 16 C10 UNL 1 -5.880 -0.390 -0.741 1.00 0.00 C HETATM 17 C11 UNL 1 -6.938 0.167 -0.103 1.00 0.00 C HETATM 18 C12 UNL 1 -7.172 0.046 1.322 1.00 0.00 C HETATM 19 C13 UNL 1 -8.121 0.903 1.903 1.00 0.00 C HETATM 20 C14 UNL 1 -8.457 0.823 3.233 1.00 0.00 C HETATM 21 C15 UNL 1 -7.878 -0.108 4.078 1.00 0.00 C HETATM 22 O7 UNL 1 -8.199 -0.207 5.423 1.00 0.00 O HETATM 23 C16 UNL 1 -6.947 -0.960 3.534 1.00 0.00 C HETATM 24 O8 UNL 1 -6.337 -1.913 4.340 1.00 0.00 O HETATM 25 C17 UNL 1 -6.619 -0.862 2.175 1.00 0.00 C HETATM 26 O9 UNL 1 -7.812 0.862 -0.845 1.00 0.00 O HETATM 27 C18 UNL 1 -7.716 1.032 -2.123 1.00 0.00 C HETATM 28 C19 UNL 1 -8.659 1.767 -2.836 1.00 0.00 C HETATM 29 C20 UNL 1 -8.596 1.973 -4.191 1.00 0.00 C HETATM 30 O10 UNL 1 -9.564 2.717 -4.864 1.00 0.00 O HETATM 31 C21 UNL 1 -7.540 1.421 -4.880 1.00 0.00 C HETATM 32 C22 UNL 1 -6.582 0.686 -4.214 1.00 0.00 C HETATM 33 O11 UNL 1 -5.507 0.122 -4.902 1.00 0.00 O HETATM 34 C23 UNL 1 -6.667 0.489 -2.830 1.00 0.00 C HETATM 35 C24 UNL 1 -5.747 -0.225 -2.135 1.00 0.00 C HETATM 36 O12 UNL 1 -4.774 -0.744 -2.711 1.00 0.00 O HETATM 37 C25 UNL 1 -3.492 0.062 1.590 1.00 0.00 C HETATM 38 O13 UNL 1 -4.236 1.239 1.772 1.00 0.00 O HETATM 39 C26 UNL 1 -2.019 0.346 1.793 1.00 0.00 C HETATM 40 O14 UNL 1 -1.447 -0.615 2.609 1.00 0.00 O HETATM 41 C27 UNL 1 -1.257 0.461 0.488 1.00 0.00 C HETATM 42 O15 UNL 1 -1.589 1.597 -0.239 1.00 0.00 O HETATM 43 C28 UNL 1 2.651 -2.264 -1.456 1.00 0.00 C HETATM 44 O16 UNL 1 2.016 -3.405 -1.948 1.00 0.00 O HETATM 45 C29 UNL 1 4.100 -2.614 -1.276 1.00 0.00 C HETATM 46 O17 UNL 1 4.671 -3.001 -2.461 1.00 0.00 O HETATM 47 C30 UNL 1 4.765 -1.328 -0.726 1.00 0.00 C HETATM 48 O18 UNL 1 6.154 -1.574 -0.739 1.00 0.00 O HETATM 49 C31 UNL 1 7.377 2.420 1.027 1.00 0.00 C HETATM 50 O19 UNL 1 7.189 3.146 -0.150 1.00 0.00 O HETATM 51 C32 UNL 1 8.852 2.388 1.345 1.00 0.00 C HETATM 52 O20 UNL 1 9.316 3.680 1.428 1.00 0.00 O HETATM 53 C33 UNL 1 9.503 1.593 0.229 1.00 0.00 C HETATM 54 O21 UNL 1 10.862 1.752 0.267 1.00 0.00 O HETATM 55 H1 UNL 1 8.627 -0.197 -1.676 1.00 0.00 H HETATM 56 H2 UNL 1 8.956 -1.686 -0.706 1.00 0.00 H HETATM 57 H3 UNL 1 10.278 -0.569 -1.123 1.00 0.00 H HETATM 58 H4 UNL 1 9.832 -0.269 1.149 1.00 0.00 H HETATM 59 H5 UNL 1 6.762 0.870 -0.366 1.00 0.00 H HETATM 60 H6 UNL 1 3.931 1.040 0.534 1.00 0.00 H HETATM 61 H7 UNL 1 3.977 0.411 2.160 1.00 0.00 H HETATM 62 H8 UNL 1 4.637 -1.802 1.373 1.00 0.00 H HETATM 63 H9 UNL 1 1.689 -2.740 0.350 1.00 0.00 H HETATM 64 H10 UNL 1 -0.224 -1.862 1.066 1.00 0.00 H HETATM 65 H11 UNL 1 -0.374 -2.725 -0.484 1.00 0.00 H HETATM 66 H12 UNL 1 -1.497 -0.518 -1.385 1.00 0.00 H HETATM 67 H13 UNL 1 -3.586 0.352 -0.533 1.00 0.00 H HETATM 68 H14 UNL 1 -8.588 1.649 1.247 1.00 0.00 H HETATM 69 H15 UNL 1 -9.191 1.487 3.682 1.00 0.00 H HETATM 70 H16 UNL 1 -8.875 0.396 5.870 1.00 0.00 H HETATM 71 H17 UNL 1 -5.635 -2.554 3.930 1.00 0.00 H HETATM 72 H18 UNL 1 -5.895 -1.565 1.789 1.00 0.00 H HETATM 73 H19 UNL 1 -9.476 2.190 -2.284 1.00 0.00 H HETATM 74 H20 UNL 1 -10.348 3.130 -4.371 1.00 0.00 H HETATM 75 H21 UNL 1 -7.440 1.550 -5.937 1.00 0.00 H HETATM 76 H22 UNL 1 -5.456 0.274 -5.912 1.00 0.00 H HETATM 77 H23 UNL 1 -3.761 -0.718 2.322 1.00 0.00 H HETATM 78 H24 UNL 1 -3.642 1.847 2.318 1.00 0.00 H HETATM 79 H25 UNL 1 -1.938 1.324 2.303 1.00 0.00 H HETATM 80 H26 UNL 1 -1.251 -0.285 3.523 1.00 0.00 H HETATM 81 H27 UNL 1 -0.187 0.546 0.749 1.00 0.00 H HETATM 82 H28 UNL 1 -0.957 2.313 -0.029 1.00 0.00 H HETATM 83 H29 UNL 1 2.592 -1.434 -2.180 1.00 0.00 H HETATM 84 H30 UNL 1 2.339 -4.208 -1.460 1.00 0.00 H HETATM 85 H31 UNL 1 4.195 -3.394 -0.472 1.00 0.00 H HETATM 86 H32 UNL 1 5.527 -3.487 -2.378 1.00 0.00 H HETATM 87 H33 UNL 1 4.460 -0.526 -1.417 1.00 0.00 H HETATM 88 H34 UNL 1 6.417 -1.681 -1.699 1.00 0.00 H HETATM 89 H35 UNL 1 6.860 2.881 1.877 1.00 0.00 H HETATM 90 H36 UNL 1 6.386 3.742 -0.081 1.00 0.00 H HETATM 91 H37 UNL 1 9.027 1.863 2.321 1.00 0.00 H HETATM 92 H38 UNL 1 9.346 4.091 0.547 1.00 0.00 H HETATM 93 H39 UNL 1 9.088 1.962 -0.726 1.00 0.00 H HETATM 94 H40 UNL 1 11.245 1.311 -0.556 1.00 0.00 H CONECT 1 2 55 56 57 CONECT 2 3 53 58 CONECT 3 4 CONECT 4 5 49 59 CONECT 5 6 CONECT 6 7 60 61 CONECT 7 8 47 62 CONECT 8 9 CONECT 9 10 43 63 CONECT 10 11 CONECT 11 12 64 65 CONECT 12 13 41 66 CONECT 13 14 CONECT 14 15 37 67 CONECT 15 16 CONECT 16 17 17 35 CONECT 17 18 26 CONECT 18 19 19 25 CONECT 19 20 68 CONECT 20 21 21 69 CONECT 21 22 23 CONECT 22 70 CONECT 23 24 25 25 CONECT 24 71 CONECT 25 72 CONECT 26 27 CONECT 27 28 28 34 CONECT 28 29 73 CONECT 29 30 31 31 CONECT 30 74 CONECT 31 32 75 CONECT 32 33 34 34 CONECT 33 76 CONECT 34 35 CONECT 35 36 36 CONECT 37 38 39 77 CONECT 38 78 CONECT 39 40 41 79 CONECT 40 80 CONECT 41 42 81 CONECT 42 82 CONECT 43 44 45 83 CONECT 44 84 CONECT 45 46 47 85 CONECT 46 86 CONECT 47 48 87 CONECT 48 88 CONECT 49 50 51 89 CONECT 50 90 CONECT 51 52 53 91 CONECT 52 92 CONECT 53 54 93 CONECT 54 94 END