COMPND HMDB0241625 HETATM 1 C1 UNL 1 13.202 1.174 0.932 1.00 0.00 C HETATM 2 C2 UNL 1 13.131 1.963 -0.360 1.00 0.00 C HETATM 3 C3 UNL 1 11.975 1.443 -1.196 1.00 0.00 C HETATM 4 C4 UNL 1 10.703 1.646 -0.345 1.00 0.00 C HETATM 5 C5 UNL 1 9.517 1.157 -1.103 1.00 0.00 C HETATM 6 C6 UNL 1 8.263 1.358 -0.304 1.00 0.00 C HETATM 7 C7 UNL 1 8.313 0.606 1.002 1.00 0.00 C HETATM 8 C8 UNL 1 7.014 0.850 1.738 1.00 0.00 C HETATM 9 C9 UNL 1 5.828 0.372 0.943 1.00 0.00 C HETATM 10 C10 UNL 1 5.914 -1.101 0.650 1.00 0.00 C HETATM 11 C11 UNL 1 4.724 -1.549 -0.150 1.00 0.00 C HETATM 12 C12 UNL 1 3.453 -1.292 0.625 1.00 0.00 C HETATM 13 C13 UNL 1 2.241 -1.763 -0.198 1.00 0.00 C HETATM 14 C14 UNL 1 1.003 -1.499 0.602 1.00 0.00 C HETATM 15 C15 UNL 1 -0.226 -1.950 -0.134 1.00 0.00 C HETATM 16 C16 UNL 1 -0.350 -1.213 -1.422 1.00 0.00 C HETATM 17 C17 UNL 1 -1.578 -1.627 -2.212 1.00 0.00 C HETATM 18 C18 UNL 1 -2.864 -1.398 -1.490 1.00 0.00 C HETATM 19 C19 UNL 1 -3.087 0.033 -1.139 1.00 0.00 C HETATM 20 C20 UNL 1 -4.399 0.265 -0.427 1.00 0.00 C HETATM 21 C21 UNL 1 -4.529 -0.477 0.867 1.00 0.00 C HETATM 22 C22 UNL 1 -5.827 -0.239 1.565 1.00 0.00 C HETATM 23 C23 UNL 1 -7.015 -0.650 0.819 1.00 0.00 C HETATM 24 O1 UNL 1 -6.931 -1.210 -0.316 1.00 0.00 O HETATM 25 O2 UNL 1 -8.316 -0.469 1.275 1.00 0.00 O HETATM 26 C24 UNL 1 -9.452 -0.886 0.511 1.00 0.00 C HETATM 27 C25 UNL 1 -10.206 -1.972 1.247 1.00 0.00 C HETATM 28 C26 UNL 1 -11.349 -2.403 0.414 1.00 0.00 C HETATM 29 O3 UNL 1 -11.572 -1.987 -0.750 1.00 0.00 O HETATM 30 O4 UNL 1 -12.256 -3.336 0.934 1.00 0.00 O1- HETATM 31 C27 UNL 1 -10.313 0.340 0.393 1.00 0.00 C HETATM 32 N1 UNL 1 -9.703 1.456 -0.265 1.00 0.00 N1+ HETATM 33 C28 UNL 1 -10.759 2.408 -0.644 1.00 0.00 C HETATM 34 C29 UNL 1 -8.889 1.116 -1.406 1.00 0.00 C HETATM 35 C30 UNL 1 -8.858 2.152 0.685 1.00 0.00 C HETATM 36 H1 UNL 1 14.287 1.024 1.186 1.00 0.00 H HETATM 37 H2 UNL 1 12.763 1.789 1.728 1.00 0.00 H HETATM 38 H3 UNL 1 12.673 0.223 0.832 1.00 0.00 H HETATM 39 H4 UNL 1 14.080 1.941 -0.927 1.00 0.00 H HETATM 40 H5 UNL 1 12.928 3.048 -0.165 1.00 0.00 H HETATM 41 H6 UNL 1 11.835 2.056 -2.097 1.00 0.00 H HETATM 42 H7 UNL 1 12.098 0.391 -1.474 1.00 0.00 H HETATM 43 H8 UNL 1 10.836 1.122 0.629 1.00 0.00 H HETATM 44 H9 UNL 1 10.649 2.730 -0.131 1.00 0.00 H HETATM 45 H10 UNL 1 9.419 1.728 -2.053 1.00 0.00 H HETATM 46 H11 UNL 1 9.657 0.072 -1.317 1.00 0.00 H HETATM 47 H12 UNL 1 8.127 2.449 -0.149 1.00 0.00 H HETATM 48 H13 UNL 1 7.421 1.008 -0.944 1.00 0.00 H HETATM 49 H14 UNL 1 9.131 1.067 1.635 1.00 0.00 H HETATM 50 H15 UNL 1 8.458 -0.465 0.874 1.00 0.00 H HETATM 51 H16 UNL 1 6.869 1.934 1.939 1.00 0.00 H HETATM 52 H17 UNL 1 7.002 0.295 2.704 1.00 0.00 H HETATM 53 H18 UNL 1 4.929 0.595 1.588 1.00 0.00 H HETATM 54 H19 UNL 1 5.658 0.913 0.013 1.00 0.00 H HETATM 55 H20 UNL 1 6.817 -1.324 0.040 1.00 0.00 H HETATM 56 H21 UNL 1 5.904 -1.710 1.591 1.00 0.00 H HETATM 57 H22 UNL 1 4.719 -1.019 -1.125 1.00 0.00 H HETATM 58 H23 UNL 1 4.836 -2.621 -0.390 1.00 0.00 H HETATM 59 H24 UNL 1 3.493 -1.854 1.577 1.00 0.00 H HETATM 60 H25 UNL 1 3.273 -0.228 0.810 1.00 0.00 H HETATM 61 H26 UNL 1 2.264 -1.261 -1.185 1.00 0.00 H HETATM 62 H27 UNL 1 2.386 -2.849 -0.357 1.00 0.00 H HETATM 63 H28 UNL 1 0.967 -0.381 0.762 1.00 0.00 H HETATM 64 H29 UNL 1 1.116 -2.001 1.589 1.00 0.00 H HETATM 65 H30 UNL 1 -1.108 -1.710 0.501 1.00 0.00 H HETATM 66 H31 UNL 1 -0.128 -3.044 -0.296 1.00 0.00 H HETATM 67 H32 UNL 1 -0.365 -0.138 -1.214 1.00 0.00 H HETATM 68 H33 UNL 1 0.513 -1.501 -2.087 1.00 0.00 H HETATM 69 H34 UNL 1 -1.481 -2.676 -2.512 1.00 0.00 H HETATM 70 H35 UNL 1 -1.557 -1.010 -3.147 1.00 0.00 H HETATM 71 H36 UNL 1 -3.678 -1.782 -2.141 1.00 0.00 H HETATM 72 H37 UNL 1 -2.880 -2.063 -0.588 1.00 0.00 H HETATM 73 H38 UNL 1 -3.107 0.650 -2.054 1.00 0.00 H HETATM 74 H39 UNL 1 -2.232 0.341 -0.467 1.00 0.00 H HETATM 75 H40 UNL 1 -4.472 1.378 -0.217 1.00 0.00 H HETATM 76 H41 UNL 1 -5.186 0.008 -1.176 1.00 0.00 H HETATM 77 H42 UNL 1 -4.382 -1.577 0.642 1.00 0.00 H HETATM 78 H43 UNL 1 -3.674 -0.222 1.524 1.00 0.00 H HETATM 79 H44 UNL 1 -5.786 -0.829 2.527 1.00 0.00 H HETATM 80 H45 UNL 1 -5.857 0.824 1.902 1.00 0.00 H HETATM 81 H46 UNL 1 -9.120 -1.322 -0.442 1.00 0.00 H HETATM 82 H47 UNL 1 -10.631 -1.604 2.204 1.00 0.00 H HETATM 83 H48 UNL 1 -9.562 -2.866 1.392 1.00 0.00 H HETATM 84 H49 UNL 1 -11.269 0.136 -0.112 1.00 0.00 H HETATM 85 H50 UNL 1 -10.592 0.697 1.417 1.00 0.00 H HETATM 86 H51 UNL 1 -11.134 2.187 -1.667 1.00 0.00 H HETATM 87 H52 UNL 1 -11.554 2.294 0.126 1.00 0.00 H HETATM 88 H53 UNL 1 -10.359 3.437 -0.543 1.00 0.00 H HETATM 89 H54 UNL 1 -7.805 1.261 -1.208 1.00 0.00 H HETATM 90 H55 UNL 1 -9.124 1.880 -2.206 1.00 0.00 H HETATM 91 H56 UNL 1 -9.124 0.148 -1.852 1.00 0.00 H HETATM 92 H57 UNL 1 -8.904 1.743 1.706 1.00 0.00 H HETATM 93 H58 UNL 1 -9.064 3.264 0.680 1.00 0.00 H HETATM 94 H59 UNL 1 -7.772 2.103 0.378 1.00 0.00 H CONECT 1 2 36 37 38 CONECT 2 3 39 40 CONECT 3 4 41 42 CONECT 4 5 43 44 CONECT 5 6 45 46 CONECT 6 7 47 48 CONECT 7 8 49 50 CONECT 8 9 51 52 CONECT 9 10 53 54 CONECT 10 11 55 56 CONECT 11 12 57 58 CONECT 12 13 59 60 CONECT 13 14 61 62 CONECT 14 15 63 64 CONECT 15 16 65 66 CONECT 16 17 67 68 CONECT 17 18 69 70 CONECT 18 19 71 72 CONECT 19 20 73 74 CONECT 20 21 75 76 CONECT 21 22 77 78 CONECT 22 23 79 80 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 31 81 CONECT 27 28 82 83 CONECT 28 29 29 30 CONECT 31 32 84 85 CONECT 32 33 34 35 CONECT 33 86 87 88 CONECT 34 89 90 91 CONECT 35 92 93 94 END