COMPND HMDB0039899 HETATM 1 C1 UNL 1 10.053 6.073 1.805 1.00 0.00 C HETATM 2 O1 UNL 1 11.244 5.513 1.303 1.00 0.00 O HETATM 3 C2 UNL 1 11.109 4.179 0.698 1.00 0.00 C HETATM 4 C3 UNL 1 9.847 3.635 0.858 1.00 0.00 C HETATM 5 C4 UNL 1 9.685 2.322 0.289 1.00 0.00 C HETATM 6 C5 UNL 1 8.440 1.635 0.543 1.00 0.00 C HETATM 7 C6 UNL 1 8.164 0.380 0.404 1.00 0.00 C HETATM 8 C7 UNL 1 6.862 -0.167 0.725 1.00 0.00 C HETATM 9 O2 UNL 1 6.033 0.789 1.127 1.00 0.00 O HETATM 10 O3 UNL 1 6.398 -1.434 0.701 1.00 0.00 O HETATM 11 C8 UNL 1 5.077 -1.629 1.199 1.00 0.00 C HETATM 12 C9 UNL 1 5.036 -1.138 2.657 1.00 0.00 C HETATM 13 O4 UNL 1 6.053 -1.808 3.356 1.00 0.00 O HETATM 14 C10 UNL 1 4.515 -2.992 1.212 1.00 0.00 C HETATM 15 O5 UNL 1 3.681 -3.014 0.069 1.00 0.00 O HETATM 16 C11 UNL 1 2.844 -1.806 0.412 1.00 0.00 C HETATM 17 O6 UNL 1 1.960 -1.776 -0.456 1.00 0.00 O HETATM 18 C12 UNL 1 0.999 -1.817 -1.243 1.00 0.00 C HETATM 19 C13 UNL 1 0.011 -0.588 -1.263 1.00 0.00 C HETATM 20 O7 UNL 1 -0.705 -0.574 -0.061 1.00 0.00 O HETATM 21 C14 UNL 1 -2.033 -0.678 0.133 1.00 0.00 C HETATM 22 C15 UNL 1 -2.341 -0.828 1.591 1.00 0.00 C HETATM 23 C16 UNL 1 -3.632 -0.972 2.064 1.00 0.00 C HETATM 24 C17 UNL 1 -4.641 -0.962 1.053 1.00 0.00 C HETATM 25 C18 UNL 1 -4.400 -0.828 -0.158 1.00 0.00 C HETATM 26 C19 UNL 1 -3.059 -0.677 -0.695 1.00 0.00 C HETATM 27 O8 UNL 1 -2.879 -0.536 -2.039 1.00 0.00 O HETATM 28 N1 UNL 1 -5.913 -1.268 1.752 1.00 0.00 N1+ HETATM 29 C20 UNL 1 -7.021 -0.811 1.343 1.00 0.00 C HETATM 30 C21 UNL 1 -7.253 0.039 0.246 1.00 0.00 C HETATM 31 C22 UNL 1 -8.517 0.337 -0.121 1.00 0.00 C HETATM 32 C23 UNL 1 -8.721 1.244 -1.278 1.00 0.00 C HETATM 33 C24 UNL 1 -9.758 0.967 -2.104 1.00 0.00 C HETATM 34 C25 UNL 1 -10.008 1.800 -3.260 1.00 0.00 C HETATM 35 O9 UNL 1 -11.002 1.417 -4.011 1.00 0.00 O HETATM 36 O10 UNL 1 -9.278 2.907 -3.543 1.00 0.00 O HETATM 37 N2 UNL 1 -10.620 -0.045 -1.671 1.00 0.00 N HETATM 38 C26 UNL 1 -10.946 -0.250 -0.248 1.00 0.00 C HETATM 39 C27 UNL 1 -11.653 -1.521 -0.054 1.00 0.00 C HETATM 40 O11 UNL 1 -11.368 -2.627 -0.542 1.00 0.00 O HETATM 41 O12 UNL 1 -12.794 -1.476 0.785 1.00 0.00 O HETATM 42 C28 UNL 1 -9.675 -0.262 0.554 1.00 0.00 C HETATM 43 C29 UNL 1 -5.493 -2.055 2.885 1.00 0.00 C HETATM 44 C30 UNL 1 -6.437 -2.252 3.942 1.00 0.00 C HETATM 45 O13 UNL 1 -6.001 -2.351 5.153 1.00 0.00 O HETATM 46 O14 UNL 1 -7.820 -2.355 3.747 1.00 0.00 O HETATM 47 C31 UNL 1 -4.297 -1.200 3.345 1.00 0.00 C HETATM 48 O15 UNL 1 0.652 0.534 -1.632 1.00 0.00 O HETATM 49 C32 UNL 1 1.176 0.499 -2.896 1.00 0.00 C HETATM 50 C33 UNL 1 2.228 1.619 -2.910 1.00 0.00 C HETATM 51 O16 UNL 1 2.852 1.782 -4.126 1.00 0.00 O HETATM 52 C34 UNL 1 1.867 -0.749 -3.313 1.00 0.00 C HETATM 53 O17 UNL 1 1.787 -0.869 -4.708 1.00 0.00 O HETATM 54 C35 UNL 1 1.267 -2.033 -2.726 1.00 0.00 C HETATM 55 O18 UNL 1 2.098 -3.102 -2.890 1.00 0.00 O HETATM 56 C36 UNL 1 4.032 -0.848 0.435 1.00 0.00 C HETATM 57 O19 UNL 1 4.491 -0.532 -0.840 1.00 0.00 O HETATM 58 C37 UNL 1 10.754 1.806 -0.327 1.00 0.00 C HETATM 59 C38 UNL 1 11.998 2.337 -0.497 1.00 0.00 C HETATM 60 C39 UNL 1 12.143 3.674 0.105 1.00 0.00 C HETATM 61 O20 UNL 1 13.427 4.231 -0.067 1.00 0.00 O1- HETATM 62 H1 UNL 1 10.179 7.172 2.032 1.00 0.00 H HETATM 63 H2 UNL 1 9.799 5.614 2.792 1.00 0.00 H HETATM 64 H3 UNL 1 9.218 6.001 1.110 1.00 0.00 H HETATM 65 H4 UNL 1 9.041 4.078 1.320 1.00 0.00 H HETATM 66 H5 UNL 1 7.609 2.313 0.884 1.00 0.00 H HETATM 67 H6 UNL 1 8.980 -0.264 0.021 1.00 0.00 H HETATM 68 H7 UNL 1 4.067 -1.417 3.129 1.00 0.00 H HETATM 69 H8 UNL 1 5.245 -0.073 2.691 1.00 0.00 H HETATM 70 H9 UNL 1 6.857 -1.206 3.361 1.00 0.00 H HETATM 71 H10 UNL 1 5.196 -3.816 1.239 1.00 0.00 H HETATM 72 H11 UNL 1 3.774 -3.083 2.109 1.00 0.00 H HETATM 73 H12 UNL 1 2.634 -2.128 1.473 1.00 0.00 H HETATM 74 H13 UNL 1 0.215 -2.585 -0.946 1.00 0.00 H HETATM 75 H14 UNL 1 -0.692 -0.848 -2.068 1.00 0.00 H HETATM 76 H15 UNL 1 -1.509 -0.810 2.218 1.00 0.00 H HETATM 77 H16 UNL 1 -5.121 -0.820 -0.996 1.00 0.00 H HETATM 78 H17 UNL 1 -3.578 -0.514 -2.759 1.00 0.00 H HETATM 79 H18 UNL 1 -7.951 -1.164 1.909 1.00 0.00 H HETATM 80 H19 UNL 1 -6.502 0.541 -0.307 1.00 0.00 H HETATM 81 H20 UNL 1 -8.104 2.069 -1.447 1.00 0.00 H HETATM 82 H21 UNL 1 -9.802 3.773 -3.803 1.00 0.00 H HETATM 83 H22 UNL 1 -11.068 -0.666 -2.361 1.00 0.00 H HETATM 84 H23 UNL 1 -11.579 0.624 0.046 1.00 0.00 H HETATM 85 H24 UNL 1 -13.648 -1.045 0.382 1.00 0.00 H HETATM 86 H25 UNL 1 -9.761 0.182 1.576 1.00 0.00 H HETATM 87 H26 UNL 1 -9.459 -1.380 0.725 1.00 0.00 H HETATM 88 H27 UNL 1 -5.064 -3.048 2.520 1.00 0.00 H HETATM 89 H28 UNL 1 -8.090 -3.153 3.140 1.00 0.00 H HETATM 90 H29 UNL 1 -4.557 -0.383 3.983 1.00 0.00 H HETATM 91 H30 UNL 1 -3.656 -1.971 3.883 1.00 0.00 H HETATM 92 H31 UNL 1 0.440 0.753 -3.716 1.00 0.00 H HETATM 93 H32 UNL 1 1.853 2.544 -2.433 1.00 0.00 H HETATM 94 H33 UNL 1 3.037 1.241 -2.204 1.00 0.00 H HETATM 95 H34 UNL 1 2.275 1.446 -4.842 1.00 0.00 H HETATM 96 H35 UNL 1 2.955 -0.654 -3.054 1.00 0.00 H HETATM 97 H36 UNL 1 1.629 -1.832 -4.999 1.00 0.00 H HETATM 98 H37 UNL 1 0.329 -2.208 -3.286 1.00 0.00 H HETATM 99 H38 UNL 1 1.680 -3.919 -3.274 1.00 0.00 H HETATM 100 H39 UNL 1 3.815 0.047 1.057 1.00 0.00 H HETATM 101 H40 UNL 1 5.328 -1.038 -0.996 1.00 0.00 H HETATM 102 H41 UNL 1 10.621 0.757 -0.790 1.00 0.00 H HETATM 103 H42 UNL 1 12.847 1.978 -0.998 1.00 0.00 H CONECT 1 2 62 63 64 CONECT 2 3 CONECT 3 4 4 60 CONECT 4 5 65 CONECT 5 6 58 58 CONECT 6 7 7 66 CONECT 7 8 67 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 14 56 CONECT 12 13 68 69 CONECT 13 70 CONECT 14 15 71 72 CONECT 15 16 CONECT 16 17 56 73 CONECT 17 18 CONECT 18 19 54 74 CONECT 19 20 48 75 CONECT 20 21 CONECT 21 22 22 26 CONECT 22 23 76 CONECT 23 24 24 47 CONECT 24 25 28 CONECT 25 26 26 77 CONECT 26 27 CONECT 27 78 CONECT 28 29 29 43 CONECT 29 30 79 CONECT 30 31 31 80 CONECT 31 32 42 CONECT 32 33 33 81 CONECT 33 34 37 CONECT 34 35 35 36 CONECT 36 82 CONECT 37 38 83 CONECT 38 39 42 84 CONECT 39 40 40 41 CONECT 41 85 CONECT 42 86 87 CONECT 43 44 47 88 CONECT 44 45 45 46 CONECT 46 89 CONECT 47 90 91 CONECT 48 49 CONECT 49 50 52 92 CONECT 50 51 93 94 CONECT 51 95 CONECT 52 53 54 96 CONECT 53 97 CONECT 54 55 98 CONECT 55 99 CONECT 56 57 100 CONECT 57 101 CONECT 58 59 102 CONECT 59 60 60 103 CONECT 60 61 END