COMPND HMDB0114792 HETATM 1 C1 UNL 1 14.151 3.192 -2.563 1.00 0.00 C HETATM 2 C2 UNL 1 13.912 1.827 -1.915 1.00 0.00 C HETATM 3 C3 UNL 1 13.257 0.912 -2.867 1.00 0.00 C HETATM 4 C4 UNL 1 12.099 0.363 -2.682 1.00 0.00 C HETATM 5 C5 UNL 1 11.270 0.593 -1.458 1.00 0.00 C HETATM 6 C6 UNL 1 11.038 -0.686 -0.785 1.00 0.00 C HETATM 7 C7 UNL 1 11.383 -0.985 0.439 1.00 0.00 C HETATM 8 C8 UNL 1 12.050 -0.151 1.379 1.00 0.00 C HETATM 9 C9 UNL 1 11.566 0.298 2.647 1.00 0.00 C HETATM 10 C10 UNL 1 10.427 0.093 3.207 1.00 0.00 C HETATM 11 C11 UNL 1 9.346 -0.700 2.574 1.00 0.00 C HETATM 12 C12 UNL 1 9.049 -1.910 3.345 1.00 0.00 C HETATM 13 C13 UNL 1 7.891 -2.154 3.873 1.00 0.00 C HETATM 14 C14 UNL 1 6.649 -1.437 3.901 1.00 0.00 C HETATM 15 C15 UNL 1 6.364 -0.152 3.364 1.00 0.00 C HETATM 16 C16 UNL 1 5.503 0.076 2.390 1.00 0.00 C HETATM 17 C17 UNL 1 4.756 -1.047 1.772 1.00 0.00 C HETATM 18 C18 UNL 1 3.307 -0.944 1.966 1.00 0.00 C HETATM 19 C19 UNL 1 2.445 -0.875 0.975 1.00 0.00 C HETATM 20 C20 UNL 1 2.761 -0.885 -0.452 1.00 0.00 C HETATM 21 C21 UNL 1 2.166 -2.075 -1.199 1.00 0.00 C HETATM 22 C22 UNL 1 0.709 -2.046 -1.058 1.00 0.00 C HETATM 23 O1 UNL 1 0.021 -3.040 -1.427 1.00 0.00 O HETATM 24 O2 UNL 1 0.070 -0.947 -0.522 1.00 0.00 O HETATM 25 C23 UNL 1 -1.331 -0.912 -0.362 1.00 0.00 C HETATM 26 C24 UNL 1 -1.898 0.277 -1.098 1.00 0.00 C HETATM 27 O3 UNL 1 -3.310 0.292 -0.898 1.00 0.00 O HETATM 28 C25 UNL 1 -4.100 -0.716 -1.391 1.00 0.00 C HETATM 29 O4 UNL 1 -3.492 -1.626 -2.049 1.00 0.00 O HETATM 30 C26 UNL 1 -5.563 -0.841 -1.227 1.00 0.00 C HETATM 31 C27 UNL 1 -6.116 0.247 -0.394 1.00 0.00 C HETATM 32 C28 UNL 1 -5.986 1.618 -0.962 1.00 0.00 C HETATM 33 C29 UNL 1 -6.715 1.727 -2.295 1.00 0.00 C HETATM 34 C30 UNL 1 -8.187 1.369 -2.127 1.00 0.00 C HETATM 35 C31 UNL 1 -8.814 2.291 -1.152 1.00 0.00 C HETATM 36 C32 UNL 1 -10.312 1.914 -0.938 1.00 0.00 C HETATM 37 C33 UNL 1 -11.017 2.023 -2.222 1.00 0.00 C HETATM 38 C34 UNL 1 -12.465 1.851 -2.235 1.00 0.00 C HETATM 39 C35 UNL 1 -13.089 0.605 -1.773 1.00 0.00 C HETATM 40 C36 UNL 1 -12.984 0.269 -0.338 1.00 0.00 C HETATM 41 C37 UNL 1 -13.739 -1.052 -0.085 1.00 0.00 C HETATM 42 C38 UNL 1 -15.166 -0.816 -0.486 1.00 0.00 C HETATM 43 C39 UNL 1 -1.628 -0.800 1.133 1.00 0.00 C HETATM 44 O5 UNL 1 -3.020 -0.755 1.270 1.00 0.00 O HETATM 45 P1 UNL 1 -3.443 -0.619 2.886 1.00 0.00 P HETATM 46 O6 UNL 1 -2.372 -1.071 3.834 1.00 0.00 O HETATM 47 O7 UNL 1 -3.795 1.014 3.194 1.00 0.00 O HETATM 48 O8 UNL 1 -4.874 -1.506 3.140 1.00 0.00 O HETATM 49 H1 UNL 1 13.232 3.790 -2.455 1.00 0.00 H HETATM 50 H2 UNL 1 14.372 3.092 -3.636 1.00 0.00 H HETATM 51 H3 UNL 1 15.001 3.717 -2.075 1.00 0.00 H HETATM 52 H4 UNL 1 13.511 1.900 -0.925 1.00 0.00 H HETATM 53 H5 UNL 1 14.966 1.417 -1.783 1.00 0.00 H HETATM 54 H6 UNL 1 13.763 0.652 -3.829 1.00 0.00 H HETATM 55 H7 UNL 1 11.693 -0.318 -3.476 1.00 0.00 H HETATM 56 H8 UNL 1 10.242 0.867 -1.907 1.00 0.00 H HETATM 57 H9 UNL 1 11.621 1.409 -0.840 1.00 0.00 H HETATM 58 H10 UNL 1 10.523 -1.458 -1.377 1.00 0.00 H HETATM 59 H11 UNL 1 11.156 -2.038 0.745 1.00 0.00 H HETATM 60 H12 UNL 1 12.395 0.786 0.807 1.00 0.00 H HETATM 61 H13 UNL 1 13.123 -0.620 1.541 1.00 0.00 H HETATM 62 H14 UNL 1 12.280 0.938 3.282 1.00 0.00 H HETATM 63 H15 UNL 1 10.232 0.533 4.228 1.00 0.00 H HETATM 64 H16 UNL 1 8.474 0.040 2.570 1.00 0.00 H HETATM 65 H17 UNL 1 9.430 -0.943 1.533 1.00 0.00 H HETATM 66 H18 UNL 1 9.878 -2.647 3.474 1.00 0.00 H HETATM 67 H19 UNL 1 7.893 -3.167 4.430 1.00 0.00 H HETATM 68 H20 UNL 1 5.827 -2.188 3.680 1.00 0.00 H HETATM 69 H21 UNL 1 6.437 -1.342 5.074 1.00 0.00 H HETATM 70 H22 UNL 1 6.862 0.757 3.819 1.00 0.00 H HETATM 71 H23 UNL 1 5.371 1.110 2.067 1.00 0.00 H HETATM 72 H24 UNL 1 5.145 -2.046 1.964 1.00 0.00 H HETATM 73 H25 UNL 1 4.985 -0.911 0.656 1.00 0.00 H HETATM 74 H26 UNL 1 2.947 -0.925 3.019 1.00 0.00 H HETATM 75 H27 UNL 1 1.385 -0.799 1.321 1.00 0.00 H HETATM 76 H28 UNL 1 2.152 -0.006 -0.884 1.00 0.00 H HETATM 77 H29 UNL 1 3.768 -0.658 -0.762 1.00 0.00 H HETATM 78 H30 UNL 1 2.501 -1.980 -2.260 1.00 0.00 H HETATM 79 H31 UNL 1 2.519 -3.035 -0.763 1.00 0.00 H HETATM 80 H32 UNL 1 -1.709 -1.877 -0.732 1.00 0.00 H HETATM 81 H33 UNL 1 -1.760 0.173 -2.193 1.00 0.00 H HETATM 82 H34 UNL 1 -1.426 1.197 -0.736 1.00 0.00 H HETATM 83 H35 UNL 1 -5.762 -1.846 -0.758 1.00 0.00 H HETATM 84 H36 UNL 1 -6.003 -0.881 -2.250 1.00 0.00 H HETATM 85 H37 UNL 1 -7.184 0.046 -0.110 1.00 0.00 H HETATM 86 H38 UNL 1 -5.593 0.278 0.613 1.00 0.00 H HETATM 87 H39 UNL 1 -6.395 2.374 -0.274 1.00 0.00 H HETATM 88 H40 UNL 1 -4.921 1.838 -1.179 1.00 0.00 H HETATM 89 H41 UNL 1 -6.635 2.776 -2.623 1.00 0.00 H HETATM 90 H42 UNL 1 -6.226 1.075 -3.030 1.00 0.00 H HETATM 91 H43 UNL 1 -8.630 1.493 -3.147 1.00 0.00 H HETATM 92 H44 UNL 1 -8.274 0.314 -1.813 1.00 0.00 H HETATM 93 H45 UNL 1 -8.366 2.181 -0.139 1.00 0.00 H HETATM 94 H46 UNL 1 -8.812 3.335 -1.463 1.00 0.00 H HETATM 95 H47 UNL 1 -10.663 2.516 -0.113 1.00 0.00 H HETATM 96 H48 UNL 1 -10.168 0.810 -0.654 1.00 0.00 H HETATM 97 H49 UNL 1 -10.548 1.262 -2.949 1.00 0.00 H HETATM 98 H50 UNL 1 -10.793 3.010 -2.749 1.00 0.00 H HETATM 99 H51 UNL 1 -12.917 2.708 -1.619 1.00 0.00 H HETATM 100 H52 UNL 1 -12.832 2.066 -3.303 1.00 0.00 H HETATM 101 H53 UNL 1 -12.688 -0.302 -2.344 1.00 0.00 H HETATM 102 H54 UNL 1 -14.198 0.653 -2.010 1.00 0.00 H HETATM 103 H55 UNL 1 -12.002 0.164 0.068 1.00 0.00 H HETATM 104 H56 UNL 1 -13.598 1.024 0.238 1.00 0.00 H HETATM 105 H57 UNL 1 -13.679 -1.234 1.000 1.00 0.00 H HETATM 106 H58 UNL 1 -13.271 -1.809 -0.713 1.00 0.00 H HETATM 107 H59 UNL 1 -15.822 -1.401 0.196 1.00 0.00 H HETATM 108 H60 UNL 1 -15.428 0.257 -0.412 1.00 0.00 H HETATM 109 H61 UNL 1 -15.317 -1.196 -1.523 1.00 0.00 H HETATM 110 H62 UNL 1 -1.194 -1.687 1.639 1.00 0.00 H HETATM 111 H63 UNL 1 -1.184 0.112 1.551 1.00 0.00 H HETATM 112 H64 UNL 1 -3.743 1.166 4.187 1.00 0.00 H HETATM 113 H65 UNL 1 -4.715 -2.268 3.782 1.00 0.00 H CONECT 1 2 49 50 51 CONECT 2 3 52 53 CONECT 3 4 4 54 CONECT 4 5 55 CONECT 5 6 56 57 CONECT 6 7 7 58 CONECT 7 8 59 CONECT 8 9 60 61 CONECT 9 10 10 62 CONECT 10 11 63 CONECT 11 12 64 65 CONECT 12 13 13 66 CONECT 13 14 67 CONECT 14 15 68 69 CONECT 15 16 16 70 CONECT 16 17 71 CONECT 17 18 72 73 CONECT 18 19 19 74 CONECT 19 20 75 CONECT 20 21 76 77 CONECT 21 22 78 79 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 43 80 CONECT 26 27 81 82 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 83 84 CONECT 31 32 85 86 CONECT 32 33 87 88 CONECT 33 34 89 90 CONECT 34 35 91 92 CONECT 35 36 93 94 CONECT 36 37 95 96 CONECT 37 38 97 98 CONECT 38 39 99 100 CONECT 39 40 101 102 CONECT 40 41 103 104 CONECT 41 42 105 106 CONECT 42 107 108 109 CONECT 43 44 110 111 CONECT 44 45 CONECT 45 46 46 47 48 CONECT 47 112 CONECT 48 113 END