COMPND HMDB0060749 HETATM 1 C1 UNL 1 -14.210 -0.236 -0.668 1.00 0.00 C HETATM 2 C2 UNL 1 -12.945 -0.976 -0.924 1.00 0.00 C HETATM 3 C3 UNL 1 -11.720 -0.154 -0.908 1.00 0.00 C HETATM 4 C4 UNL 1 -11.360 0.543 0.357 1.00 0.00 C HETATM 5 C5 UNL 1 -12.334 1.544 0.807 1.00 0.00 C HETATM 6 O1 UNL 1 -13.019 1.449 1.807 1.00 0.00 O HETATM 7 C6 UNL 1 -12.522 2.797 -0.015 1.00 0.00 C HETATM 8 C7 UNL 1 -13.618 3.674 0.546 1.00 0.00 C HETATM 9 C8 UNL 1 -11.079 -0.425 1.461 1.00 0.00 C HETATM 10 O2 UNL 1 -12.068 -0.901 2.035 1.00 0.00 O HETATM 11 S1 UNL 1 -9.501 -0.946 2.015 1.00 0.00 S HETATM 12 C9 UNL 1 -8.086 -0.146 1.275 1.00 0.00 C HETATM 13 C10 UNL 1 -7.859 -0.461 -0.173 1.00 0.00 C HETATM 14 N1 UNL 1 -7.672 -1.865 -0.387 1.00 0.00 N HETATM 15 C11 UNL 1 -6.583 -2.506 -0.309 1.00 0.00 C HETATM 16 O3 UNL 1 -6.641 -3.880 -0.560 1.00 0.00 O HETATM 17 C12 UNL 1 -5.277 -1.910 0.025 1.00 0.00 C HETATM 18 C13 UNL 1 -4.298 -2.084 -1.137 1.00 0.00 C HETATM 19 N2 UNL 1 -3.013 -1.502 -0.817 1.00 0.00 N HETATM 20 C14 UNL 1 -2.425 -0.777 -1.690 1.00 0.00 C HETATM 21 O4 UNL 1 -3.007 -0.552 -2.916 1.00 0.00 O HETATM 22 C15 UNL 1 -1.110 -0.169 -1.394 1.00 0.00 C HETATM 23 O5 UNL 1 -1.199 1.220 -1.470 1.00 0.00 O HETATM 24 C16 UNL 1 -0.554 -0.535 -0.054 1.00 0.00 C HETATM 25 C17 UNL 1 -0.351 -2.019 0.112 1.00 0.00 C HETATM 26 C18 UNL 1 -1.371 0.035 1.061 1.00 0.00 C HETATM 27 C19 UNL 1 0.847 0.086 0.012 1.00 0.00 C HETATM 28 O6 UNL 1 1.408 -0.226 1.241 1.00 0.00 O HETATM 29 P1 UNL 1 2.959 0.430 1.372 1.00 0.00 P HETATM 30 O7 UNL 1 2.850 1.731 2.168 1.00 0.00 O HETATM 31 O8 UNL 1 3.954 -0.605 2.262 1.00 0.00 O HETATM 32 O9 UNL 1 3.659 0.740 -0.113 1.00 0.00 O HETATM 33 P2 UNL 1 5.089 -0.112 -0.379 1.00 0.00 P HETATM 34 O10 UNL 1 4.781 -1.571 -0.038 1.00 0.00 O HETATM 35 O11 UNL 1 5.517 0.007 -2.008 1.00 0.00 O HETATM 36 O12 UNL 1 6.369 0.460 0.562 1.00 0.00 O HETATM 37 C20 UNL 1 7.516 0.448 -0.220 1.00 0.00 C HETATM 38 C21 UNL 1 8.735 0.951 0.543 1.00 0.00 C HETATM 39 O13 UNL 1 9.800 0.883 -0.372 1.00 0.00 O HETATM 40 C22 UNL 1 10.925 0.710 0.424 1.00 0.00 C HETATM 41 N3 UNL 1 12.073 0.353 -0.347 1.00 0.00 N HETATM 42 C23 UNL 1 12.780 -0.780 -0.192 1.00 0.00 C HETATM 43 N4 UNL 1 13.802 -0.804 -1.079 1.00 0.00 N HETATM 44 C24 UNL 1 13.752 0.313 -1.805 1.00 0.00 C HETATM 45 C25 UNL 1 14.551 0.776 -2.829 1.00 0.00 C HETATM 46 N5 UNL 1 15.665 0.034 -3.305 1.00 0.00 N HETATM 47 N6 UNL 1 14.231 1.967 -3.367 1.00 0.00 N HETATM 48 C26 UNL 1 13.159 2.663 -2.900 1.00 0.00 C HETATM 49 N7 UNL 1 12.391 2.196 -1.899 1.00 0.00 N HETATM 50 C27 UNL 1 12.659 1.024 -1.328 1.00 0.00 C HETATM 51 C28 UNL 1 10.477 -0.431 1.326 1.00 0.00 C HETATM 52 O14 UNL 1 11.285 -0.452 2.439 1.00 0.00 O HETATM 53 C29 UNL 1 9.057 0.026 1.659 1.00 0.00 C HETATM 54 O15 UNL 1 9.109 0.596 2.915 1.00 0.00 O HETATM 55 P3 UNL 1 8.191 -0.235 4.055 1.00 0.00 P HETATM 56 O16 UNL 1 8.165 -1.696 3.586 1.00 0.00 O HETATM 57 O17 UNL 1 8.923 -0.254 5.581 1.00 0.00 O HETATM 58 O18 UNL 1 6.600 0.284 4.103 1.00 0.00 O HETATM 59 H1 UNL 1 -14.169 0.771 -1.058 1.00 0.00 H HETATM 60 H2 UNL 1 -15.064 -0.725 -1.254 1.00 0.00 H HETATM 61 H3 UNL 1 -14.465 -0.264 0.408 1.00 0.00 H HETATM 62 H4 UNL 1 -12.996 -1.505 -1.938 1.00 0.00 H HETATM 63 H5 UNL 1 -12.852 -1.872 -0.225 1.00 0.00 H HETATM 64 H6 UNL 1 -10.828 -0.742 -1.290 1.00 0.00 H HETATM 65 H7 UNL 1 -11.819 0.643 -1.722 1.00 0.00 H HETATM 66 H8 UNL 1 -10.395 1.143 0.189 1.00 0.00 H HETATM 67 H9 UNL 1 -11.522 3.336 0.049 1.00 0.00 H HETATM 68 H10 UNL 1 -12.712 2.580 -1.077 1.00 0.00 H HETATM 69 H11 UNL 1 -13.221 4.509 1.130 1.00 0.00 H HETATM 70 H12 UNL 1 -14.246 4.114 -0.261 1.00 0.00 H HETATM 71 H13 UNL 1 -14.289 3.087 1.232 1.00 0.00 H HETATM 72 H14 UNL 1 -8.150 0.977 1.358 1.00 0.00 H HETATM 73 H15 UNL 1 -7.147 -0.430 1.813 1.00 0.00 H HETATM 74 H16 UNL 1 -8.657 -0.092 -0.846 1.00 0.00 H HETATM 75 H17 UNL 1 -6.902 0.030 -0.523 1.00 0.00 H HETATM 76 H18 UNL 1 -6.419 -4.198 -1.495 1.00 0.00 H HETATM 77 H19 UNL 1 -4.834 -2.493 0.870 1.00 0.00 H HETATM 78 H20 UNL 1 -5.330 -0.869 0.330 1.00 0.00 H HETATM 79 H21 UNL 1 -4.737 -1.557 -2.003 1.00 0.00 H HETATM 80 H22 UNL 1 -4.150 -3.160 -1.352 1.00 0.00 H HETATM 81 H23 UNL 1 -3.666 0.202 -3.087 1.00 0.00 H HETATM 82 H24 UNL 1 -0.356 -0.458 -2.179 1.00 0.00 H HETATM 83 H25 UNL 1 -2.109 1.547 -1.371 1.00 0.00 H HETATM 84 H26 UNL 1 0.608 -2.262 0.614 1.00 0.00 H HETATM 85 H27 UNL 1 -1.148 -2.408 0.808 1.00 0.00 H HETATM 86 H28 UNL 1 -0.373 -2.579 -0.829 1.00 0.00 H HETATM 87 H29 UNL 1 -2.177 0.711 0.695 1.00 0.00 H HETATM 88 H30 UNL 1 -0.730 0.643 1.757 1.00 0.00 H HETATM 89 H31 UNL 1 -1.842 -0.794 1.634 1.00 0.00 H HETATM 90 H32 UNL 1 1.404 -0.381 -0.840 1.00 0.00 H HETATM 91 H33 UNL 1 0.806 1.173 -0.163 1.00 0.00 H HETATM 92 H34 UNL 1 3.699 -0.593 3.220 1.00 0.00 H HETATM 93 H35 UNL 1 5.061 -0.690 -2.547 1.00 0.00 H HETATM 94 H36 UNL 1 7.384 1.036 -1.171 1.00 0.00 H HETATM 95 H37 UNL 1 7.659 -0.600 -0.554 1.00 0.00 H HETATM 96 H38 UNL 1 8.605 1.995 0.815 1.00 0.00 H HETATM 97 H39 UNL 1 11.035 1.608 1.044 1.00 0.00 H HETATM 98 H40 UNL 1 12.594 -1.574 0.520 1.00 0.00 H HETATM 99 H41 UNL 1 16.640 0.375 -3.112 1.00 0.00 H HETATM 100 H42 UNL 1 15.585 -0.849 -3.848 1.00 0.00 H HETATM 101 H43 UNL 1 12.951 3.608 -3.370 1.00 0.00 H HETATM 102 H44 UNL 1 10.427 -1.392 0.781 1.00 0.00 H HETATM 103 H45 UNL 1 11.242 -1.363 2.823 1.00 0.00 H HETATM 104 H46 UNL 1 8.400 -0.889 1.642 1.00 0.00 H HETATM 105 H47 UNL 1 9.146 0.662 5.844 1.00 0.00 H HETATM 106 H48 UNL 1 6.600 1.261 4.146 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 62 63 CONECT 3 4 64 65 CONECT 4 5 9 66 CONECT 5 6 6 7 CONECT 7 8 67 68 CONECT 8 69 70 71 CONECT 9 10 10 11 CONECT 11 12 CONECT 12 13 72 73 CONECT 13 14 74 75 CONECT 14 15 15 CONECT 15 16 17 CONECT 16 76 CONECT 17 18 77 78 CONECT 18 19 79 80 CONECT 19 20 20 CONECT 20 21 22 CONECT 21 81 CONECT 22 23 24 82 CONECT 23 83 CONECT 24 25 26 27 CONECT 25 84 85 86 CONECT 26 87 88 89 CONECT 27 28 90 91 CONECT 28 29 CONECT 29 30 30 31 32 CONECT 31 92 CONECT 32 33 CONECT 33 34 34 35 36 CONECT 35 93 CONECT 36 37 CONECT 37 38 94 95 CONECT 38 39 53 96 CONECT 39 40 CONECT 40 41 51 97 CONECT 41 42 50 CONECT 42 43 43 98 CONECT 43 44 CONECT 44 45 45 50 CONECT 45 46 47 CONECT 46 99 100 CONECT 47 48 48 CONECT 48 49 101 CONECT 49 50 50 CONECT 51 52 53 102 CONECT 52 103 CONECT 53 54 104 CONECT 54 55 CONECT 55 56 56 57 58 CONECT 57 105 CONECT 58 106 END