COMPND HMDB0030414 HETATM 1 O1 UNL 1 1.057 0.155 -2.238 1.00 0.00 O HETATM 2 C1 UNL 1 2.293 0.366 -2.101 1.00 0.00 C HETATM 3 C2 UNL 1 2.793 0.657 -0.819 1.00 0.00 C HETATM 4 O2 UNL 1 1.877 0.683 0.224 1.00 0.00 O HETATM 5 C3 UNL 1 1.494 -0.525 0.824 1.00 0.00 C HETATM 6 O3 UNL 1 2.159 -0.686 2.025 1.00 0.00 O HETATM 7 C4 UNL 1 1.509 -1.414 2.981 1.00 0.00 C HETATM 8 C5 UNL 1 2.468 -1.517 4.173 1.00 0.00 C HETATM 9 O4 UNL 1 2.737 -0.201 4.598 1.00 0.00 O HETATM 10 C6 UNL 1 0.265 -0.728 3.508 1.00 0.00 C HETATM 11 O5 UNL 1 0.488 0.010 4.645 1.00 0.00 O HETATM 12 C7 UNL 1 -0.279 0.127 2.355 1.00 0.00 C HETATM 13 O6 UNL 1 0.314 1.380 2.332 1.00 0.00 O HETATM 14 C8 UNL 1 0.017 -0.666 1.086 1.00 0.00 C HETATM 15 O7 UNL 1 -0.814 -0.351 0.057 1.00 0.00 O HETATM 16 C9 UNL 1 -1.565 -1.444 -0.312 1.00 0.00 C HETATM 17 O8 UNL 1 -1.324 -1.740 -1.656 1.00 0.00 O HETATM 18 C10 UNL 1 -2.196 -2.649 -2.189 1.00 0.00 C HETATM 19 C11 UNL 1 -1.549 -3.584 -3.187 1.00 0.00 C HETATM 20 O9 UNL 1 -0.522 -4.324 -2.627 1.00 0.00 O HETATM 21 C12 UNL 1 -2.958 -3.466 -1.172 1.00 0.00 C HETATM 22 O10 UNL 1 -3.902 -4.293 -1.805 1.00 0.00 O HETATM 23 C13 UNL 1 -3.664 -2.624 -0.136 1.00 0.00 C HETATM 24 O11 UNL 1 -3.432 -3.215 1.111 1.00 0.00 O HETATM 25 C14 UNL 1 -3.064 -1.236 -0.204 1.00 0.00 C HETATM 26 O12 UNL 1 -3.425 -0.418 0.841 1.00 0.00 O HETATM 27 C15 UNL 1 -4.125 0.710 0.464 1.00 0.00 C HETATM 28 O13 UNL 1 -3.531 1.885 0.918 1.00 0.00 O HETATM 29 C16 UNL 1 -4.070 2.973 0.264 1.00 0.00 C HETATM 30 C17 UNL 1 -3.232 3.214 -0.980 1.00 0.00 C HETATM 31 O14 UNL 1 -3.798 4.322 -1.630 1.00 0.00 O HETATM 32 C18 UNL 1 -5.510 2.853 -0.083 1.00 0.00 C HETATM 33 O15 UNL 1 -6.157 4.081 0.062 1.00 0.00 O HETATM 34 C19 UNL 1 -6.276 1.818 0.672 1.00 0.00 C HETATM 35 O16 UNL 1 -7.314 1.298 -0.139 1.00 0.00 O HETATM 36 C20 UNL 1 -5.476 0.658 1.150 1.00 0.00 C HETATM 37 O17 UNL 1 -5.209 0.830 2.525 1.00 0.00 O HETATM 38 C21 UNL 1 4.131 0.888 -0.694 1.00 0.00 C HETATM 39 C22 UNL 1 4.745 1.209 0.581 1.00 0.00 C HETATM 40 C23 UNL 1 4.136 1.632 1.711 1.00 0.00 C HETATM 41 C24 UNL 1 4.838 1.870 2.903 1.00 0.00 C HETATM 42 C25 UNL 1 6.192 1.681 2.970 1.00 0.00 C HETATM 43 O18 UNL 1 6.850 1.928 4.173 1.00 0.00 O HETATM 44 C26 UNL 1 6.836 1.253 1.842 1.00 0.00 C HETATM 45 O19 UNL 1 8.208 1.064 1.919 1.00 0.00 O HETATM 46 C27 UNL 1 6.136 1.025 0.685 1.00 0.00 C HETATM 47 O20 UNL 1 4.937 0.826 -1.774 1.00 0.00 O HETATM 48 C28 UNL 1 4.512 0.559 -2.962 1.00 0.00 C HETATM 49 C29 UNL 1 5.403 0.511 -4.043 1.00 0.00 C HETATM 50 C30 UNL 1 4.900 0.224 -5.279 1.00 0.00 C HETATM 51 O21 UNL 1 5.794 0.176 -6.365 1.00 0.00 O HETATM 52 C31 UNL 1 3.553 -0.013 -5.470 1.00 0.00 C HETATM 53 C32 UNL 1 2.684 0.035 -4.406 1.00 0.00 C HETATM 54 O22 UNL 1 1.307 -0.199 -4.549 1.00 0.00 O HETATM 55 C33 UNL 1 3.172 0.324 -3.143 1.00 0.00 C HETATM 56 H1 UNL 1 1.804 -1.357 0.121 1.00 0.00 H HETATM 57 H2 UNL 1 1.331 -2.440 2.637 1.00 0.00 H HETATM 58 H3 UNL 1 3.422 -1.890 3.743 1.00 0.00 H HETATM 59 H4 UNL 1 2.073 -2.148 4.968 1.00 0.00 H HETATM 60 H5 UNL 1 3.612 -0.111 5.027 1.00 0.00 H HETATM 61 H6 UNL 1 -0.487 -1.524 3.685 1.00 0.00 H HETATM 62 H7 UNL 1 0.207 -0.521 5.454 1.00 0.00 H HETATM 63 H8 UNL 1 -1.353 0.199 2.511 1.00 0.00 H HETATM 64 H9 UNL 1 0.659 1.602 3.234 1.00 0.00 H HETATM 65 H10 UNL 1 -0.128 -1.747 1.373 1.00 0.00 H HETATM 66 H11 UNL 1 -1.318 -2.307 0.342 1.00 0.00 H HETATM 67 H12 UNL 1 -2.971 -2.071 -2.769 1.00 0.00 H HETATM 68 H13 UNL 1 -1.131 -3.040 -4.057 1.00 0.00 H HETATM 69 H14 UNL 1 -2.350 -4.252 -3.589 1.00 0.00 H HETATM 70 H15 UNL 1 -0.893 -5.207 -2.379 1.00 0.00 H HETATM 71 H16 UNL 1 -2.210 -4.139 -0.682 1.00 0.00 H HETATM 72 H17 UNL 1 -4.211 -3.820 -2.635 1.00 0.00 H HETATM 73 H18 UNL 1 -4.743 -2.622 -0.385 1.00 0.00 H HETATM 74 H19 UNL 1 -3.949 -2.820 1.832 1.00 0.00 H HETATM 75 H20 UNL 1 -3.448 -0.777 -1.144 1.00 0.00 H HETATM 76 H21 UNL 1 -4.299 0.799 -0.605 1.00 0.00 H HETATM 77 H22 UNL 1 -3.915 3.860 0.914 1.00 0.00 H HETATM 78 H23 UNL 1 -2.195 3.459 -0.753 1.00 0.00 H HETATM 79 H24 UNL 1 -3.326 2.362 -1.707 1.00 0.00 H HETATM 80 H25 UNL 1 -4.536 4.024 -2.250 1.00 0.00 H HETATM 81 H26 UNL 1 -5.578 2.603 -1.169 1.00 0.00 H HETATM 82 H27 UNL 1 -7.047 4.006 0.449 1.00 0.00 H HETATM 83 H28 UNL 1 -6.803 2.261 1.545 1.00 0.00 H HETATM 84 H29 UNL 1 -8.030 0.926 0.449 1.00 0.00 H HETATM 85 H30 UNL 1 -5.990 -0.308 0.975 1.00 0.00 H HETATM 86 H31 UNL 1 -4.414 1.430 2.647 1.00 0.00 H HETATM 87 H32 UNL 1 3.066 1.818 1.690 1.00 0.00 H HETATM 88 H33 UNL 1 4.270 2.205 3.756 1.00 0.00 H HETATM 89 H34 UNL 1 7.842 1.788 4.218 1.00 0.00 H HETATM 90 H35 UNL 1 8.694 0.748 1.090 1.00 0.00 H HETATM 91 H36 UNL 1 6.667 0.683 -0.206 1.00 0.00 H HETATM 92 H37 UNL 1 6.440 0.704 -3.833 1.00 0.00 H HETATM 93 H38 UNL 1 6.768 0.344 -6.246 1.00 0.00 H HETATM 94 H39 UNL 1 3.178 -0.239 -6.459 1.00 0.00 H HETATM 95 H40 UNL 1 0.883 -0.412 -5.423 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 55 CONECT 3 4 38 38 CONECT 4 5 CONECT 5 6 14 56 CONECT 6 7 CONECT 7 8 10 57 CONECT 8 9 58 59 CONECT 9 60 CONECT 10 11 12 61 CONECT 11 62 CONECT 12 13 14 63 CONECT 13 64 CONECT 14 15 65 CONECT 15 16 CONECT 16 17 25 66 CONECT 17 18 CONECT 18 19 21 67 CONECT 19 20 68 69 CONECT 20 70 CONECT 21 22 23 71 CONECT 22 72 CONECT 23 24 25 73 CONECT 24 74 CONECT 25 26 75 CONECT 26 27 CONECT 27 28 36 76 CONECT 28 29 CONECT 29 30 32 77 CONECT 30 31 78 79 CONECT 31 80 CONECT 32 33 34 81 CONECT 33 82 CONECT 34 35 36 83 CONECT 35 84 CONECT 36 37 85 CONECT 37 86 CONECT 38 39 47 CONECT 39 40 40 46 CONECT 40 41 87 CONECT 41 42 42 88 CONECT 42 43 44 CONECT 43 89 CONECT 44 45 46 46 CONECT 45 90 CONECT 46 91 CONECT 47 48 CONECT 48 49 49 55 CONECT 49 50 92 CONECT 50 51 52 52 CONECT 51 93 CONECT 52 53 94 CONECT 53 54 55 55 CONECT 54 95 END