COMPND HMDB0037938 HETATM 1 O1 UNL 1 5.452 -4.053 0.327 1.00 0.00 O HETATM 2 C1 UNL 1 5.247 -2.975 -0.335 1.00 0.00 C HETATM 3 C2 UNL 1 6.399 -2.156 -0.631 1.00 0.00 C HETATM 4 C3 UNL 1 6.409 -1.029 -1.295 1.00 0.00 C HETATM 5 C4 UNL 1 7.561 -0.197 -1.592 1.00 0.00 C HETATM 6 C5 UNL 1 8.820 -0.501 -1.144 1.00 0.00 C HETATM 7 C6 UNL 1 9.942 0.302 -1.413 1.00 0.00 C HETATM 8 C7 UNL 1 9.781 1.442 -2.155 1.00 0.00 C HETATM 9 O2 UNL 1 10.897 2.249 -2.425 1.00 0.00 O HETATM 10 C8 UNL 1 8.521 1.758 -2.612 1.00 0.00 C HETATM 11 C9 UNL 1 7.426 0.957 -2.339 1.00 0.00 C HETATM 12 O3 UNL 1 3.945 -2.694 -0.696 1.00 0.00 O HETATM 13 C10 UNL 1 2.964 -3.617 -0.280 1.00 0.00 C HETATM 14 C11 UNL 1 1.543 -3.180 -0.654 1.00 0.00 C HETATM 15 O4 UNL 1 1.355 -1.943 -0.164 1.00 0.00 O HETATM 16 C12 UNL 1 0.616 -1.661 0.917 1.00 0.00 C HETATM 17 O5 UNL 1 1.229 -0.548 1.518 1.00 0.00 O HETATM 18 C13 UNL 1 0.412 0.467 1.896 1.00 0.00 C HETATM 19 C14 UNL 1 0.528 1.653 0.889 1.00 0.00 C HETATM 20 O6 UNL 1 -0.025 1.274 -0.291 1.00 0.00 O HETATM 21 C15 UNL 1 -1.152 2.010 -0.600 1.00 0.00 C HETATM 22 C16 UNL 1 -2.399 1.207 -0.759 1.00 0.00 C HETATM 23 O7 UNL 1 -3.510 1.891 -0.197 1.00 0.00 O HETATM 24 C17 UNL 1 -4.389 1.182 0.605 1.00 0.00 C HETATM 25 C18 UNL 1 -5.554 0.658 0.153 1.00 0.00 C HETATM 26 C19 UNL 1 -6.024 0.808 -1.223 1.00 0.00 C HETATM 27 C20 UNL 1 -5.543 1.688 -2.147 1.00 0.00 C HETATM 28 C21 UNL 1 -6.053 1.699 -3.445 1.00 0.00 C HETATM 29 C22 UNL 1 -7.046 0.847 -3.858 1.00 0.00 C HETATM 30 O8 UNL 1 -7.532 0.885 -5.163 1.00 0.00 O HETATM 31 C23 UNL 1 -7.539 -0.051 -2.913 1.00 0.00 C HETATM 32 O9 UNL 1 -8.542 -0.933 -3.279 1.00 0.00 O HETATM 33 C24 UNL 1 -7.043 -0.070 -1.635 1.00 0.00 C HETATM 34 O10 UNL 1 -6.330 -0.036 1.003 1.00 0.00 O HETATM 35 C25 UNL 1 -6.038 -0.240 2.254 1.00 0.00 C HETATM 36 C26 UNL 1 -6.918 -0.981 3.054 1.00 0.00 C HETATM 37 C27 UNL 1 -6.594 -1.191 4.377 1.00 0.00 C HETATM 38 O11 UNL 1 -7.489 -1.935 5.167 1.00 0.00 O HETATM 39 C28 UNL 1 -5.444 -0.687 4.890 1.00 0.00 C HETATM 40 C29 UNL 1 -4.544 0.066 4.089 1.00 0.00 C HETATM 41 O12 UNL 1 -3.417 0.539 4.665 1.00 0.00 O HETATM 42 C30 UNL 1 -4.854 0.283 2.766 1.00 0.00 C HETATM 43 C31 UNL 1 -4.019 0.997 1.955 1.00 0.00 C HETATM 44 O13 UNL 1 -2.940 1.503 2.329 1.00 0.00 O HETATM 45 O14 UNL 1 -2.598 0.795 -2.073 1.00 0.00 O HETATM 46 C32 UNL 1 -1.440 0.668 -2.796 1.00 0.00 C HETATM 47 C33 UNL 1 -1.698 0.039 -4.164 1.00 0.00 C HETATM 48 O15 UNL 1 -0.499 -0.087 -4.876 1.00 0.00 O HETATM 49 C34 UNL 1 -0.681 1.936 -3.004 1.00 0.00 C HETATM 50 O16 UNL 1 0.672 1.598 -3.127 1.00 0.00 O HETATM 51 C35 UNL 1 -0.848 2.842 -1.831 1.00 0.00 C HETATM 52 O17 UNL 1 0.361 3.536 -1.583 1.00 0.00 O HETATM 53 O18 UNL 1 1.816 2.121 0.884 1.00 0.00 O HETATM 54 C36 UNL 1 1.986 2.800 2.113 1.00 0.00 C HETATM 55 C37 UNL 1 3.215 3.648 2.034 1.00 0.00 C HETATM 56 O19 UNL 1 3.132 4.585 1.029 1.00 0.00 O HETATM 57 C38 UNL 1 2.060 1.778 3.203 1.00 0.00 C HETATM 58 O20 UNL 1 2.242 2.385 4.452 1.00 0.00 O HETATM 59 C39 UNL 1 0.730 1.014 3.270 1.00 0.00 C HETATM 60 O21 UNL 1 -0.202 1.958 3.675 1.00 0.00 O HETATM 61 C40 UNL 1 0.626 -2.761 1.960 1.00 0.00 C HETATM 62 O22 UNL 1 1.739 -2.619 2.782 1.00 0.00 O HETATM 63 C41 UNL 1 0.520 -4.141 1.420 1.00 0.00 C HETATM 64 O23 UNL 1 1.458 -4.994 1.997 1.00 0.00 O HETATM 65 C42 UNL 1 0.566 -4.199 -0.073 1.00 0.00 C HETATM 66 O24 UNL 1 1.046 -5.457 -0.429 1.00 0.00 O HETATM 67 H1 UNL 1 7.373 -2.497 -0.272 1.00 0.00 H HETATM 68 H2 UNL 1 5.417 -0.701 -1.652 1.00 0.00 H HETATM 69 H3 UNL 1 8.992 -1.403 -0.542 1.00 0.00 H HETATM 70 H4 UNL 1 10.928 0.027 -1.037 1.00 0.00 H HETATM 71 H5 UNL 1 11.428 2.054 -3.269 1.00 0.00 H HETATM 72 H6 UNL 1 8.444 2.669 -3.198 1.00 0.00 H HETATM 73 H7 UNL 1 6.447 1.204 -2.695 1.00 0.00 H HETATM 74 H8 UNL 1 3.026 -3.778 0.800 1.00 0.00 H HETATM 75 H9 UNL 1 3.161 -4.629 -0.737 1.00 0.00 H HETATM 76 H10 UNL 1 1.470 -3.272 -1.757 1.00 0.00 H HETATM 77 H11 UNL 1 -0.476 -1.460 0.761 1.00 0.00 H HETATM 78 H12 UNL 1 -0.628 0.188 1.814 1.00 0.00 H HETATM 79 H13 UNL 1 -0.099 2.469 1.340 1.00 0.00 H HETATM 80 H14 UNL 1 -1.330 2.760 0.222 1.00 0.00 H HETATM 81 H15 UNL 1 -2.291 0.252 -0.183 1.00 0.00 H HETATM 82 H16 UNL 1 -4.783 2.393 -1.867 1.00 0.00 H HETATM 83 H17 UNL 1 -5.613 2.436 -4.130 1.00 0.00 H HETATM 84 H18 UNL 1 -8.272 0.240 -5.442 1.00 0.00 H HETATM 85 H19 UNL 1 -8.904 -1.581 -2.603 1.00 0.00 H HETATM 86 H20 UNL 1 -7.432 -0.770 -0.912 1.00 0.00 H HETATM 87 H21 UNL 1 -7.826 -1.365 2.607 1.00 0.00 H HETATM 88 H22 UNL 1 -7.432 -2.945 5.259 1.00 0.00 H HETATM 89 H23 UNL 1 -5.162 -0.838 5.933 1.00 0.00 H HETATM 90 H24 UNL 1 -2.692 1.058 4.322 1.00 0.00 H HETATM 91 H25 UNL 1 -0.779 -0.059 -2.269 1.00 0.00 H HETATM 92 H26 UNL 1 -2.086 -0.991 -4.007 1.00 0.00 H HETATM 93 H27 UNL 1 -2.399 0.651 -4.750 1.00 0.00 H HETATM 94 H28 UNL 1 -0.119 -0.997 -4.822 1.00 0.00 H HETATM 95 H29 UNL 1 -0.966 2.457 -3.949 1.00 0.00 H HETATM 96 H30 UNL 1 1.032 1.875 -3.989 1.00 0.00 H HETATM 97 H31 UNL 1 -1.638 3.607 -2.030 1.00 0.00 H HETATM 98 H32 UNL 1 1.115 2.878 -1.678 1.00 0.00 H HETATM 99 H33 UNL 1 1.107 3.464 2.289 1.00 0.00 H HETATM 100 H34 UNL 1 3.390 4.172 2.991 1.00 0.00 H HETATM 101 H35 UNL 1 4.112 2.994 1.833 1.00 0.00 H HETATM 102 H36 UNL 1 2.208 4.771 0.758 1.00 0.00 H HETATM 103 H37 UNL 1 2.904 1.115 3.024 1.00 0.00 H HETATM 104 H38 UNL 1 1.635 3.172 4.476 1.00 0.00 H HETATM 105 H39 UNL 1 0.781 0.226 4.027 1.00 0.00 H HETATM 106 H40 UNL 1 -0.232 2.096 4.654 1.00 0.00 H HETATM 107 H41 UNL 1 -0.264 -2.587 2.659 1.00 0.00 H HETATM 108 H42 UNL 1 2.395 -2.042 2.283 1.00 0.00 H HETATM 109 H43 UNL 1 -0.492 -4.596 1.697 1.00 0.00 H HETATM 110 H44 UNL 1 1.431 -5.849 1.473 1.00 0.00 H HETATM 111 H45 UNL 1 -0.435 -4.094 -0.492 1.00 0.00 H HETATM 112 H46 UNL 1 1.239 -5.510 -1.408 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 12 CONECT 3 4 4 67 CONECT 4 5 68 CONECT 5 6 6 11 CONECT 6 7 69 CONECT 7 8 8 70 CONECT 8 9 10 CONECT 9 71 CONECT 10 11 11 72 CONECT 11 73 CONECT 12 13 CONECT 13 14 74 75 CONECT 14 15 65 76 CONECT 15 16 CONECT 16 17 61 77 CONECT 17 18 CONECT 18 19 59 78 CONECT 19 20 53 79 CONECT 20 21 CONECT 21 22 51 80 CONECT 22 23 45 81 CONECT 23 24 CONECT 24 25 25 43 CONECT 25 26 34 CONECT 26 27 27 33 CONECT 27 28 82 CONECT 28 29 29 83 CONECT 29 30 31 CONECT 30 84 CONECT 31 32 33 33 CONECT 32 85 CONECT 33 86 CONECT 34 35 CONECT 35 36 36 42 CONECT 36 37 87 CONECT 37 38 39 39 CONECT 38 88 CONECT 39 40 89 CONECT 40 41 42 42 CONECT 41 90 CONECT 42 43 CONECT 43 44 44 CONECT 45 46 CONECT 46 47 49 91 CONECT 47 48 92 93 CONECT 48 94 CONECT 49 50 51 95 CONECT 50 96 CONECT 51 52 97 CONECT 52 98 CONECT 53 54 CONECT 54 55 57 99 CONECT 55 56 100 101 CONECT 56 102 CONECT 57 58 59 103 CONECT 58 104 CONECT 59 60 105 CONECT 60 106 CONECT 61 62 63 107 CONECT 62 108 CONECT 63 64 65 109 CONECT 64 110 CONECT 65 66 111 CONECT 66 112 END