COMPND HMDB0015298 HETATM 1 C1 UNL 1 12.656 -0.445 -0.451 1.00 0.00 C HETATM 2 C2 UNL 1 12.481 0.952 0.097 1.00 0.00 C HETATM 3 C3 UNL 1 11.372 1.623 -0.686 1.00 0.00 C HETATM 4 C4 UNL 1 11.126 3.033 -0.201 1.00 0.00 C HETATM 5 N1 UNL 1 10.136 0.860 -0.613 1.00 0.00 N HETATM 6 N2 UNL 1 10.025 -0.478 -0.622 1.00 0.00 N HETATM 7 C5 UNL 1 8.734 -0.839 -0.540 1.00 0.00 C HETATM 8 N3 UNL 1 7.991 0.291 -0.477 1.00 0.00 N HETATM 9 C6 UNL 1 6.571 0.298 -0.378 1.00 0.00 C HETATM 10 C7 UNL 1 5.714 0.182 -1.448 1.00 0.00 C HETATM 11 C8 UNL 1 4.337 0.193 -1.297 1.00 0.00 C HETATM 12 C9 UNL 1 3.750 0.321 -0.051 1.00 0.00 C HETATM 13 N4 UNL 1 2.347 0.315 0.125 1.00 0.00 N HETATM 14 C10 UNL 1 1.701 0.896 1.252 1.00 0.00 C HETATM 15 C11 UNL 1 0.709 -0.033 1.916 1.00 0.00 C HETATM 16 N5 UNL 1 0.096 -0.937 0.962 1.00 0.00 N HETATM 17 C12 UNL 1 -1.284 -1.257 1.105 1.00 0.00 C HETATM 18 C13 UNL 1 -1.891 -1.075 2.339 1.00 0.00 C HETATM 19 C14 UNL 1 -3.200 -1.348 2.508 1.00 0.00 C HETATM 20 C15 UNL 1 -3.991 -1.827 1.438 1.00 0.00 C HETATM 21 O1 UNL 1 -5.293 -2.072 1.716 1.00 0.00 O HETATM 22 C16 UNL 1 -6.289 -2.498 0.895 1.00 0.00 C HETATM 23 C17 UNL 1 -6.670 -1.540 -0.206 1.00 0.00 C HETATM 24 C18 UNL 1 -7.959 -2.083 -0.810 1.00 0.00 C HETATM 25 O2 UNL 1 -8.716 -0.964 -1.027 1.00 0.00 O HETATM 26 C19 UNL 1 -8.168 0.124 -0.410 1.00 0.00 C HETATM 27 C20 UNL 1 -9.156 0.706 0.569 1.00 0.00 C HETATM 28 N6 UNL 1 -9.442 -0.355 1.536 1.00 0.00 N HETATM 29 C21 UNL 1 -8.829 -0.641 2.689 1.00 0.00 C HETATM 30 N7 UNL 1 -9.431 -1.716 3.271 1.00 0.00 N HETATM 31 C22 UNL 1 -10.422 -2.079 2.449 1.00 0.00 C HETATM 32 N8 UNL 1 -10.414 -1.251 1.413 1.00 0.00 N HETATM 33 C23 UNL 1 -7.702 1.107 -1.415 1.00 0.00 C HETATM 34 C24 UNL 1 -6.385 1.524 -1.477 1.00 0.00 C HETATM 35 C25 UNL 1 -5.985 2.453 -2.412 1.00 0.00 C HETATM 36 C26 UNL 1 -6.888 2.986 -3.302 1.00 0.00 C HETATM 37 CL1 UNL 1 -6.291 4.167 -4.458 1.00 0.00 CL HETATM 38 C27 UNL 1 -8.200 2.583 -3.252 1.00 0.00 C HETATM 39 C28 UNL 1 -8.605 1.634 -2.299 1.00 0.00 C HETATM 40 CL2 UNL 1 -10.302 1.184 -2.352 1.00 0.00 CL HETATM 41 O3 UNL 1 -7.092 -0.336 0.367 1.00 0.00 O HETATM 42 C29 UNL 1 -3.406 -2.012 0.215 1.00 0.00 C HETATM 43 C30 UNL 1 -2.059 -1.725 0.062 1.00 0.00 C HETATM 44 C31 UNL 1 0.887 -1.515 -0.101 1.00 0.00 C HETATM 45 C32 UNL 1 1.510 -0.326 -0.860 1.00 0.00 C HETATM 46 C33 UNL 1 4.620 0.437 1.033 1.00 0.00 C HETATM 47 C34 UNL 1 5.985 0.425 0.862 1.00 0.00 C HETATM 48 C35 UNL 1 8.868 1.301 -0.523 1.00 0.00 C HETATM 49 O4 UNL 1 8.506 2.505 -0.484 1.00 0.00 O HETATM 50 H1 UNL 1 12.314 -0.508 -1.495 1.00 0.00 H HETATM 51 H2 UNL 1 12.140 -1.160 0.224 1.00 0.00 H HETATM 52 H3 UNL 1 13.752 -0.685 -0.465 1.00 0.00 H HETATM 53 H4 UNL 1 13.410 1.516 -0.129 1.00 0.00 H HETATM 54 H5 UNL 1 12.258 0.920 1.184 1.00 0.00 H HETATM 55 H6 UNL 1 11.714 1.665 -1.740 1.00 0.00 H HETATM 56 H7 UNL 1 10.469 2.992 0.674 1.00 0.00 H HETATM 57 H8 UNL 1 12.101 3.536 0.052 1.00 0.00 H HETATM 58 H9 UNL 1 10.722 3.613 -1.052 1.00 0.00 H HETATM 59 H10 UNL 1 8.325 -1.839 -0.525 1.00 0.00 H HETATM 60 H11 UNL 1 6.164 0.080 -2.449 1.00 0.00 H HETATM 61 H12 UNL 1 3.733 0.103 -2.200 1.00 0.00 H HETATM 62 H13 UNL 1 1.174 1.826 0.874 1.00 0.00 H HETATM 63 H14 UNL 1 2.393 1.266 2.017 1.00 0.00 H HETATM 64 H15 UNL 1 1.151 -0.562 2.781 1.00 0.00 H HETATM 65 H16 UNL 1 -0.092 0.626 2.314 1.00 0.00 H HETATM 66 H17 UNL 1 -1.296 -0.716 3.163 1.00 0.00 H HETATM 67 H18 UNL 1 -3.721 -1.217 3.476 1.00 0.00 H HETATM 68 H19 UNL 1 -7.235 -2.783 1.446 1.00 0.00 H HETATM 69 H20 UNL 1 -5.974 -3.465 0.415 1.00 0.00 H HETATM 70 H21 UNL 1 -5.916 -1.382 -0.963 1.00 0.00 H HETATM 71 H22 UNL 1 -8.501 -2.714 -0.058 1.00 0.00 H HETATM 72 H23 UNL 1 -7.744 -2.656 -1.709 1.00 0.00 H HETATM 73 H24 UNL 1 -10.088 1.031 0.117 1.00 0.00 H HETATM 74 H25 UNL 1 -8.739 1.584 1.109 1.00 0.00 H HETATM 75 H26 UNL 1 -7.988 -0.115 3.110 1.00 0.00 H HETATM 76 H27 UNL 1 -11.092 -2.896 2.615 1.00 0.00 H HETATM 77 H28 UNL 1 -5.699 1.083 -0.761 1.00 0.00 H HETATM 78 H29 UNL 1 -4.951 2.762 -2.441 1.00 0.00 H HETATM 79 H30 UNL 1 -8.897 3.012 -3.958 1.00 0.00 H HETATM 80 H31 UNL 1 -3.967 -2.397 -0.620 1.00 0.00 H HETATM 81 H32 UNL 1 -1.618 -1.877 -0.931 1.00 0.00 H HETATM 82 H33 UNL 1 1.791 -2.041 0.334 1.00 0.00 H HETATM 83 H34 UNL 1 0.332 -2.155 -0.773 1.00 0.00 H HETATM 84 H35 UNL 1 0.676 0.404 -1.061 1.00 0.00 H HETATM 85 H36 UNL 1 1.988 -0.648 -1.772 1.00 0.00 H HETATM 86 H37 UNL 1 4.201 0.534 2.038 1.00 0.00 H HETATM 87 H38 UNL 1 6.663 0.518 1.727 1.00 0.00 H CONECT 1 2 50 51 52 CONECT 2 3 53 54 CONECT 3 4 5 55 CONECT 4 56 57 58 CONECT 5 6 48 CONECT 6 7 7 CONECT 7 8 59 CONECT 8 9 48 CONECT 9 10 10 47 CONECT 10 11 60 CONECT 11 12 12 61 CONECT 12 13 46 CONECT 13 14 45 CONECT 14 15 62 63 CONECT 15 16 64 65 CONECT 16 17 44 CONECT 17 18 18 43 CONECT 18 19 66 CONECT 19 20 20 67 CONECT 20 21 42 CONECT 21 22 CONECT 22 23 68 69 CONECT 23 24 41 70 CONECT 24 25 71 72 CONECT 25 26 CONECT 26 27 33 41 CONECT 27 28 73 74 CONECT 28 29 32 CONECT 29 30 30 75 CONECT 30 31 CONECT 31 32 32 76 CONECT 33 34 34 39 CONECT 34 35 77 CONECT 35 36 36 78 CONECT 36 37 38 CONECT 38 39 39 79 CONECT 39 40 CONECT 42 43 43 80 CONECT 43 81 CONECT 44 45 82 83 CONECT 45 84 85 CONECT 46 47 47 86 CONECT 47 87 CONECT 48 49 49 END