COMPND HMDB0008149 HETATM 1 C1 UNL 1 4.840 2.891 -2.875 1.00 0.00 C HETATM 2 C2 UNL 1 3.343 2.588 -2.737 1.00 0.00 C HETATM 3 C3 UNL 1 2.637 2.781 -4.012 1.00 0.00 C HETATM 4 C4 UNL 1 1.660 3.628 -4.256 1.00 0.00 C HETATM 5 C5 UNL 1 1.143 4.534 -3.186 1.00 0.00 C HETATM 6 C6 UNL 1 1.320 5.948 -3.566 1.00 0.00 C HETATM 7 C7 UNL 1 0.332 6.766 -3.724 1.00 0.00 C HETATM 8 C8 UNL 1 -1.077 6.425 -3.554 1.00 0.00 C HETATM 9 C9 UNL 1 -1.721 7.317 -2.575 1.00 0.00 C HETATM 10 C10 UNL 1 -2.371 6.961 -1.516 1.00 0.00 C HETATM 11 C11 UNL 1 -2.666 5.637 -0.969 1.00 0.00 C HETATM 12 C12 UNL 1 -2.204 5.519 0.421 1.00 0.00 C HETATM 13 C13 UNL 1 -1.395 4.621 0.890 1.00 0.00 C HETATM 14 C14 UNL 1 -0.774 3.534 0.122 1.00 0.00 C HETATM 15 C15 UNL 1 0.677 3.646 0.239 1.00 0.00 C HETATM 16 C16 UNL 1 1.429 2.716 0.758 1.00 0.00 C HETATM 17 C17 UNL 1 0.923 1.456 1.290 1.00 0.00 C HETATM 18 C18 UNL 1 1.506 0.268 0.504 1.00 0.00 C HETATM 19 C19 UNL 1 1.036 0.409 -0.909 1.00 0.00 C HETATM 20 C20 UNL 1 1.548 -0.671 -1.790 1.00 0.00 C HETATM 21 O1 UNL 1 1.169 -0.689 -2.981 1.00 0.00 O HETATM 22 O2 UNL 1 2.414 -1.643 -1.362 1.00 0.00 O HETATM 23 C21 UNL 1 2.853 -2.629 -2.265 1.00 0.00 C HETATM 24 C22 UNL 1 2.420 -3.977 -1.766 1.00 0.00 C HETATM 25 O3 UNL 1 0.993 -3.983 -1.715 1.00 0.00 O HETATM 26 C23 UNL 1 0.303 -5.118 -1.282 1.00 0.00 C HETATM 27 O4 UNL 1 1.039 -6.097 -0.948 1.00 0.00 O HETATM 28 C24 UNL 1 -1.162 -5.166 -1.222 1.00 0.00 C HETATM 29 C25 UNL 1 -1.737 -4.952 0.158 1.00 0.00 C HETATM 30 C26 UNL 1 -1.343 -3.591 0.665 1.00 0.00 C HETATM 31 C27 UNL 1 -1.914 -3.354 2.072 1.00 0.00 C HETATM 32 C28 UNL 1 -1.501 -1.986 2.487 1.00 0.00 C HETATM 33 C29 UNL 1 -1.951 -1.538 3.832 1.00 0.00 C HETATM 34 C30 UNL 1 -1.355 -2.488 4.885 1.00 0.00 C HETATM 35 C31 UNL 1 -1.827 -2.011 6.174 1.00 0.00 C HETATM 36 C32 UNL 1 -2.536 -2.728 6.998 1.00 0.00 C HETATM 37 C33 UNL 1 -2.950 -4.072 6.770 1.00 0.00 C HETATM 38 C34 UNL 1 -4.345 -4.467 6.694 1.00 0.00 C HETATM 39 C35 UNL 1 -5.365 -3.696 6.770 1.00 0.00 C HETATM 40 C36 UNL 1 -5.433 -2.271 6.941 1.00 0.00 C HETATM 41 C37 UNL 1 -6.170 -1.987 8.244 1.00 0.00 C HETATM 42 C38 UNL 1 -6.317 -0.510 8.519 1.00 0.00 C HETATM 43 C39 UNL 1 -7.068 -0.401 9.844 1.00 0.00 C HETATM 44 C40 UNL 1 -7.299 1.020 10.258 1.00 0.00 C HETATM 45 C41 UNL 1 4.352 -2.568 -2.497 1.00 0.00 C HETATM 46 O5 UNL 1 4.692 -1.334 -3.025 1.00 0.00 O HETATM 47 P1 UNL 1 6.346 -1.287 -3.279 1.00 0.00 P HETATM 48 O6 UNL 1 7.007 -2.518 -2.670 1.00 0.00 O HETATM 49 O7 UNL 1 7.074 0.054 -2.538 1.00 0.00 O1- HETATM 50 O8 UNL 1 6.696 -1.306 -4.923 1.00 0.00 O HETATM 51 C42 UNL 1 5.731 -0.644 -5.692 1.00 0.00 C HETATM 52 C43 UNL 1 6.173 -0.739 -7.127 1.00 0.00 C HETATM 53 N1 UNL 1 5.236 -0.078 -8.021 1.00 0.00 N1+ HETATM 54 C44 UNL 1 5.626 -0.264 -9.403 1.00 0.00 C HETATM 55 C45 UNL 1 3.931 -0.665 -7.798 1.00 0.00 C HETATM 56 C46 UNL 1 5.177 1.346 -7.765 1.00 0.00 C HETATM 57 H1 UNL 1 5.308 2.710 -1.897 1.00 0.00 H HETATM 58 H2 UNL 1 5.212 2.159 -3.651 1.00 0.00 H HETATM 59 H3 UNL 1 5.040 3.891 -3.255 1.00 0.00 H HETATM 60 H4 UNL 1 2.897 2.955 -1.833 1.00 0.00 H HETATM 61 H5 UNL 1 3.350 1.444 -2.595 1.00 0.00 H HETATM 62 H6 UNL 1 2.934 2.159 -4.894 1.00 0.00 H HETATM 63 H7 UNL 1 1.212 3.676 -5.258 1.00 0.00 H HETATM 64 H8 UNL 1 0.168 4.236 -2.832 1.00 0.00 H HETATM 65 H9 UNL 1 1.834 4.405 -2.299 1.00 0.00 H HETATM 66 H10 UNL 1 2.360 6.320 -3.720 1.00 0.00 H HETATM 67 H11 UNL 1 0.544 7.839 -4.019 1.00 0.00 H HETATM 68 H12 UNL 1 -1.591 6.651 -4.546 1.00 0.00 H HETATM 69 H13 UNL 1 -1.322 5.382 -3.362 1.00 0.00 H HETATM 70 H14 UNL 1 -1.602 8.409 -2.828 1.00 0.00 H HETATM 71 H15 UNL 1 -2.777 7.827 -0.917 1.00 0.00 H HETATM 72 H16 UNL 1 -2.401 4.810 -1.638 1.00 0.00 H HETATM 73 H17 UNL 1 -3.804 5.575 -0.907 1.00 0.00 H HETATM 74 H18 UNL 1 -2.600 6.282 1.116 1.00 0.00 H HETATM 75 H19 UNL 1 -1.143 4.666 1.958 1.00 0.00 H HETATM 76 H20 UNL 1 -1.114 3.514 -0.947 1.00 0.00 H HETATM 77 H21 UNL 1 -1.141 2.585 0.542 1.00 0.00 H HETATM 78 H22 UNL 1 1.148 4.561 -0.109 1.00 0.00 H HETATM 79 H23 UNL 1 2.537 2.877 0.807 1.00 0.00 H HETATM 80 H24 UNL 1 1.387 1.328 2.324 1.00 0.00 H HETATM 81 H25 UNL 1 -0.133 1.350 1.455 1.00 0.00 H HETATM 82 H26 UNL 1 1.113 -0.687 0.907 1.00 0.00 H HETATM 83 H27 UNL 1 2.606 0.239 0.615 1.00 0.00 H HETATM 84 H28 UNL 1 -0.085 0.233 -0.871 1.00 0.00 H HETATM 85 H29 UNL 1 1.141 1.417 -1.332 1.00 0.00 H HETATM 86 H30 UNL 1 2.371 -2.459 -3.275 1.00 0.00 H HETATM 87 H31 UNL 1 2.827 -4.180 -0.766 1.00 0.00 H HETATM 88 H32 UNL 1 2.788 -4.786 -2.452 1.00 0.00 H HETATM 89 H33 UNL 1 -1.563 -4.418 -1.948 1.00 0.00 H HETATM 90 H34 UNL 1 -1.472 -6.156 -1.643 1.00 0.00 H HETATM 91 H35 UNL 1 -2.855 -4.945 0.014 1.00 0.00 H HETATM 92 H36 UNL 1 -1.501 -5.757 0.850 1.00 0.00 H HETATM 93 H37 UNL 1 -1.686 -2.783 0.018 1.00 0.00 H HETATM 94 H38 UNL 1 -0.239 -3.577 0.739 1.00 0.00 H HETATM 95 H39 UNL 1 -3.033 -3.464 2.009 1.00 0.00 H HETATM 96 H40 UNL 1 -1.554 -4.184 2.674 1.00 0.00 H HETATM 97 H41 UNL 1 -1.825 -1.286 1.669 1.00 0.00 H HETATM 98 H42 UNL 1 -0.380 -1.963 2.460 1.00 0.00 H HETATM 99 H43 UNL 1 -1.650 -0.503 3.990 1.00 0.00 H HETATM 100 H44 UNL 1 -3.048 -1.601 3.982 1.00 0.00 H HETATM 101 H45 UNL 1 -1.603 -3.480 4.560 1.00 0.00 H HETATM 102 H46 UNL 1 -0.249 -2.280 4.837 1.00 0.00 H HETATM 103 H47 UNL 1 -1.550 -0.976 6.435 1.00 0.00 H HETATM 104 H48 UNL 1 -2.803 -2.250 7.947 1.00 0.00 H HETATM 105 H49 UNL 1 -2.416 -4.621 5.955 1.00 0.00 H HETATM 106 H50 UNL 1 -2.551 -4.663 7.691 1.00 0.00 H HETATM 107 H51 UNL 1 -4.512 -5.595 6.553 1.00 0.00 H HETATM 108 H52 UNL 1 -6.367 -4.219 6.694 1.00 0.00 H HETATM 109 H53 UNL 1 -6.228 -1.921 6.159 1.00 0.00 H HETATM 110 H54 UNL 1 -4.613 -1.623 6.719 1.00 0.00 H HETATM 111 H55 UNL 1 -7.189 -2.409 8.129 1.00 0.00 H HETATM 112 H56 UNL 1 -5.722 -2.519 9.107 1.00 0.00 H HETATM 113 H57 UNL 1 -7.003 -0.034 7.768 1.00 0.00 H HETATM 114 H58 UNL 1 -5.389 0.057 8.516 1.00 0.00 H HETATM 115 H59 UNL 1 -6.488 -0.948 10.642 1.00 0.00 H HETATM 116 H60 UNL 1 -8.042 -0.917 9.759 1.00 0.00 H HETATM 117 H61 UNL 1 -7.439 1.132 11.332 1.00 0.00 H HETATM 118 H62 UNL 1 -8.184 1.433 9.733 1.00 0.00 H HETATM 119 H63 UNL 1 -6.396 1.616 9.975 1.00 0.00 H HETATM 120 H64 UNL 1 4.590 -3.365 -3.233 1.00 0.00 H HETATM 121 H65 UNL 1 4.873 -2.793 -1.544 1.00 0.00 H HETATM 122 H66 UNL 1 5.720 0.411 -5.348 1.00 0.00 H HETATM 123 H67 UNL 1 4.769 -1.162 -5.512 1.00 0.00 H HETATM 124 H68 UNL 1 7.142 -0.206 -7.239 1.00 0.00 H HETATM 125 H69 UNL 1 6.308 -1.803 -7.402 1.00 0.00 H HETATM 126 H70 UNL 1 6.657 0.156 -9.528 1.00 0.00 H HETATM 127 H71 UNL 1 5.690 -1.328 -9.685 1.00 0.00 H HETATM 128 H72 UNL 1 4.959 0.303 -10.062 1.00 0.00 H HETATM 129 H73 UNL 1 3.506 -0.274 -6.853 1.00 0.00 H HETATM 130 H74 UNL 1 3.261 -0.488 -8.680 1.00 0.00 H HETATM 131 H75 UNL 1 4.099 -1.760 -7.657 1.00 0.00 H HETATM 132 H76 UNL 1 6.215 1.765 -7.668 1.00 0.00 H HETATM 133 H77 UNL 1 4.662 1.608 -6.832 1.00 0.00 H HETATM 134 H78 UNL 1 4.674 1.873 -8.591 1.00 0.00 H CONECT 1 2 57 58 59 CONECT 2 3 60 61 CONECT 3 4 4 62 CONECT 4 5 63 CONECT 5 6 64 65 CONECT 6 7 7 66 CONECT 7 8 67 CONECT 8 9 68 69 CONECT 9 10 10 70 CONECT 10 11 71 CONECT 11 12 72 73 CONECT 12 13 13 74 CONECT 13 14 75 CONECT 14 15 76 77 CONECT 15 16 16 78 CONECT 16 17 79 CONECT 17 18 80 81 CONECT 18 19 82 83 CONECT 19 20 84 85 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 45 86 CONECT 24 25 87 88 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 89 90 CONECT 29 30 91 92 CONECT 30 31 93 94 CONECT 31 32 95 96 CONECT 32 33 97 98 CONECT 33 34 99 100 CONECT 34 35 101 102 CONECT 35 36 36 103 CONECT 36 37 104 CONECT 37 38 105 106 CONECT 38 39 39 107 CONECT 39 40 108 CONECT 40 41 109 110 CONECT 41 42 111 112 CONECT 42 43 113 114 CONECT 43 44 115 116 CONECT 44 117 118 119 CONECT 45 46 120 121 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 50 51 CONECT 51 52 122 123 CONECT 52 53 124 125 CONECT 53 54 55 56 CONECT 54 126 127 128 CONECT 55 129 130 131 CONECT 56 132 133 134 END