COMPND HMDB0297962 HETATM 1 C1 UNL 1 16.182 -3.133 0.771 1.00 0.00 C HETATM 2 C2 UNL 1 15.606 -1.908 1.512 1.00 0.00 C HETATM 3 C3 UNL 1 14.887 -2.367 2.729 1.00 0.00 C HETATM 4 C4 UNL 1 14.266 -1.366 3.599 1.00 0.00 C HETATM 5 C5 UNL 1 13.179 -0.503 3.087 1.00 0.00 C HETATM 6 C6 UNL 1 13.424 0.384 1.979 1.00 0.00 C HETATM 7 C7 UNL 1 12.782 0.360 0.855 1.00 0.00 C HETATM 8 C8 UNL 1 11.678 -0.606 0.536 1.00 0.00 C HETATM 9 C9 UNL 1 12.152 -1.308 -0.687 1.00 0.00 C HETATM 10 C10 UNL 1 11.469 -1.256 -1.787 1.00 0.00 C HETATM 11 C11 UNL 1 10.212 -0.533 -1.912 1.00 0.00 C HETATM 12 C12 UNL 1 9.593 -0.500 -3.110 1.00 0.00 C HETATM 13 C13 UNL 1 8.319 0.204 -3.313 1.00 0.00 C HETATM 14 C14 UNL 1 7.742 0.280 -4.473 1.00 0.00 C HETATM 15 C15 UNL 1 6.505 0.914 -4.875 1.00 0.00 C HETATM 16 S1 UNL 1 5.013 0.137 -4.180 1.00 0.00 S HETATM 17 C16 UNL 1 4.844 0.251 -2.417 1.00 0.00 C HETATM 18 C17 UNL 1 3.537 -0.422 -2.036 1.00 0.00 C HETATM 19 N1 UNL 1 2.411 0.228 -2.693 1.00 0.00 N HETATM 20 C18 UNL 1 3.294 -0.472 -0.597 1.00 0.00 C HETATM 21 O1 UNL 1 4.168 -0.897 0.196 1.00 0.00 O HETATM 22 O2 UNL 1 2.079 -0.051 -0.070 1.00 0.00 O HETATM 23 C19 UNL 1 1.925 -0.139 1.333 1.00 0.00 C HETATM 24 C20 UNL 1 1.656 1.241 1.905 1.00 0.00 C HETATM 25 O3 UNL 1 0.511 1.831 1.402 1.00 0.00 O HETATM 26 C21 UNL 1 0.691 -0.964 1.622 1.00 0.00 C HETATM 27 O4 UNL 1 -0.480 -0.372 1.126 1.00 0.00 O HETATM 28 C22 UNL 1 -1.724 -0.940 1.308 1.00 0.00 C HETATM 29 O5 UNL 1 -1.791 -2.038 1.934 1.00 0.00 O HETATM 30 C23 UNL 1 -3.010 -0.350 0.823 1.00 0.00 C HETATM 31 C24 UNL 1 -3.357 0.834 1.669 1.00 0.00 C HETATM 32 C25 UNL 1 -4.626 1.522 1.359 1.00 0.00 C HETATM 33 C26 UNL 1 -5.880 0.656 1.556 1.00 0.00 C HETATM 34 C27 UNL 1 -5.917 0.201 2.984 1.00 0.00 C HETATM 35 C28 UNL 1 -7.157 -0.618 3.339 1.00 0.00 C HETATM 36 C29 UNL 1 -7.305 -1.824 2.500 1.00 0.00 C HETATM 37 C30 UNL 1 -8.357 -2.805 2.761 1.00 0.00 C HETATM 38 C31 UNL 1 -9.794 -2.473 2.799 1.00 0.00 C HETATM 39 C32 UNL 1 -10.301 -1.602 3.883 1.00 0.00 C HETATM 40 C33 UNL 1 -11.794 -1.389 3.793 1.00 0.00 C HETATM 41 C34 UNL 1 -12.183 -0.691 2.516 1.00 0.00 C HETATM 42 C35 UNL 1 -13.678 -0.468 2.475 1.00 0.00 C HETATM 43 C36 UNL 1 -14.048 0.288 1.224 1.00 0.00 C HETATM 44 C37 UNL 1 -13.707 -0.409 -0.053 1.00 0.00 C HETATM 45 C38 UNL 1 -14.026 0.305 -1.304 1.00 0.00 C HETATM 46 C39 UNL 1 -15.411 0.666 -1.643 1.00 0.00 C HETATM 47 C40 UNL 1 -16.175 1.564 -0.748 1.00 0.00 C HETATM 48 C41 UNL 1 -15.368 1.294 -3.044 1.00 0.00 C HETATM 49 C42 UNL 1 -16.708 1.726 -3.531 1.00 0.00 C HETATM 50 C43 UNL 1 6.448 2.367 -4.961 1.00 0.00 C HETATM 51 O6 UNL 1 5.048 2.585 -5.448 1.00 0.00 O HETATM 52 C44 UNL 1 6.520 3.299 -3.860 1.00 0.00 C HETATM 53 C45 UNL 1 7.592 3.528 -2.913 1.00 0.00 C HETATM 54 C46 UNL 1 8.921 4.023 -3.327 1.00 0.00 C HETATM 55 C47 UNL 1 9.707 3.208 -4.243 1.00 0.00 C HETATM 56 O7 UNL 1 9.534 3.214 -5.481 1.00 0.00 O HETATM 57 O8 UNL 1 10.710 2.369 -3.766 1.00 0.00 O HETATM 58 H1 UNL 1 16.973 -3.633 1.332 1.00 0.00 H HETATM 59 H2 UNL 1 15.301 -3.845 0.710 1.00 0.00 H HETATM 60 H3 UNL 1 16.412 -2.863 -0.270 1.00 0.00 H HETATM 61 H4 UNL 1 14.956 -1.433 0.757 1.00 0.00 H HETATM 62 H5 UNL 1 16.455 -1.266 1.841 1.00 0.00 H HETATM 63 H6 UNL 1 14.197 -3.193 2.419 1.00 0.00 H HETATM 64 H7 UNL 1 15.657 -2.914 3.361 1.00 0.00 H HETATM 65 H8 UNL 1 13.862 -1.910 4.501 1.00 0.00 H HETATM 66 H9 UNL 1 15.108 -0.749 4.065 1.00 0.00 H HETATM 67 H10 UNL 1 12.925 0.195 3.981 1.00 0.00 H HETATM 68 H11 UNL 1 12.207 -1.089 3.041 1.00 0.00 H HETATM 69 H12 UNL 1 14.219 1.169 2.039 1.00 0.00 H HETATM 70 H13 UNL 1 12.988 1.064 0.021 1.00 0.00 H HETATM 71 H14 UNL 1 10.788 0.027 0.386 1.00 0.00 H HETATM 72 H15 UNL 1 11.458 -1.321 1.319 1.00 0.00 H HETATM 73 H16 UNL 1 13.079 -1.860 -0.628 1.00 0.00 H HETATM 74 H17 UNL 1 11.874 -1.794 -2.669 1.00 0.00 H HETATM 75 H18 UNL 1 9.708 -0.009 -1.152 1.00 0.00 H HETATM 76 H19 UNL 1 10.057 -1.008 -3.928 1.00 0.00 H HETATM 77 H20 UNL 1 7.842 0.631 -2.468 1.00 0.00 H HETATM 78 H21 UNL 1 8.350 -0.258 -5.273 1.00 0.00 H HETATM 79 H22 UNL 1 6.383 0.588 -6.016 1.00 0.00 H HETATM 80 H23 UNL 1 4.970 1.225 -1.963 1.00 0.00 H HETATM 81 H24 UNL 1 5.661 -0.395 -1.960 1.00 0.00 H HETATM 82 H25 UNL 1 3.529 -1.466 -2.452 1.00 0.00 H HETATM 83 H26 UNL 1 2.394 1.246 -2.582 1.00 0.00 H HETATM 84 H27 UNL 1 1.528 -0.217 -2.304 1.00 0.00 H HETATM 85 H28 UNL 1 2.811 -0.547 1.850 1.00 0.00 H HETATM 86 H29 UNL 1 2.486 1.941 1.750 1.00 0.00 H HETATM 87 H30 UNL 1 1.522 1.116 3.008 1.00 0.00 H HETATM 88 H31 UNL 1 0.615 2.198 0.494 1.00 0.00 H HETATM 89 H32 UNL 1 0.584 -1.212 2.706 1.00 0.00 H HETATM 90 H33 UNL 1 0.795 -1.986 1.138 1.00 0.00 H HETATM 91 H34 UNL 1 -3.793 -1.126 0.861 1.00 0.00 H HETATM 92 H35 UNL 1 -2.839 -0.075 -0.239 1.00 0.00 H HETATM 93 H36 UNL 1 -2.523 1.593 1.532 1.00 0.00 H HETATM 94 H37 UNL 1 -3.286 0.583 2.763 1.00 0.00 H HETATM 95 H38 UNL 1 -4.785 2.445 1.921 1.00 0.00 H HETATM 96 H39 UNL 1 -4.611 1.816 0.275 1.00 0.00 H HETATM 97 H40 UNL 1 -5.839 -0.144 0.818 1.00 0.00 H HETATM 98 H41 UNL 1 -6.734 1.369 1.397 1.00 0.00 H HETATM 99 H42 UNL 1 -5.952 1.115 3.615 1.00 0.00 H HETATM 100 H43 UNL 1 -5.029 -0.408 3.208 1.00 0.00 H HETATM 101 H44 UNL 1 -8.027 0.107 3.193 1.00 0.00 H HETATM 102 H45 UNL 1 -7.128 -0.862 4.403 1.00 0.00 H HETATM 103 H46 UNL 1 -7.482 -1.436 1.429 1.00 0.00 H HETATM 104 H47 UNL 1 -6.331 -2.404 2.419 1.00 0.00 H HETATM 105 H48 UNL 1 -8.071 -3.371 3.723 1.00 0.00 H HETATM 106 H49 UNL 1 -8.266 -3.673 2.002 1.00 0.00 H HETATM 107 H50 UNL 1 -10.082 -2.060 1.791 1.00 0.00 H HETATM 108 H51 UNL 1 -10.361 -3.453 2.877 1.00 0.00 H HETATM 109 H52 UNL 1 -10.159 -2.122 4.882 1.00 0.00 H HETATM 110 H53 UNL 1 -9.837 -0.631 4.020 1.00 0.00 H HETATM 111 H54 UNL 1 -12.371 -2.325 3.891 1.00 0.00 H HETATM 112 H55 UNL 1 -12.138 -0.702 4.621 1.00 0.00 H HETATM 113 H56 UNL 1 -11.933 -1.360 1.659 1.00 0.00 H HETATM 114 H57 UNL 1 -11.679 0.262 2.356 1.00 0.00 H HETATM 115 H58 UNL 1 -14.019 0.169 3.321 1.00 0.00 H HETATM 116 H59 UNL 1 -14.215 -1.459 2.524 1.00 0.00 H HETATM 117 H60 UNL 1 -15.135 0.601 1.293 1.00 0.00 H HETATM 118 H61 UNL 1 -13.509 1.277 1.311 1.00 0.00 H HETATM 119 H62 UNL 1 -12.575 -0.531 -0.038 1.00 0.00 H HETATM 120 H63 UNL 1 -14.064 -1.467 -0.040 1.00 0.00 H HETATM 121 H64 UNL 1 -13.364 1.237 -1.361 1.00 0.00 H HETATM 122 H65 UNL 1 -13.630 -0.298 -2.191 1.00 0.00 H HETATM 123 H66 UNL 1 -16.050 -0.259 -1.786 1.00 0.00 H HETATM 124 H67 UNL 1 -15.550 2.315 -0.264 1.00 0.00 H HETATM 125 H68 UNL 1 -16.923 2.119 -1.422 1.00 0.00 H HETATM 126 H69 UNL 1 -16.891 1.026 -0.054 1.00 0.00 H HETATM 127 H70 UNL 1 -14.730 2.222 -2.989 1.00 0.00 H HETATM 128 H71 UNL 1 -14.900 0.630 -3.775 1.00 0.00 H HETATM 129 H72 UNL 1 -16.710 1.628 -4.648 1.00 0.00 H HETATM 130 H73 UNL 1 -17.497 1.080 -3.131 1.00 0.00 H HETATM 131 H74 UNL 1 -16.919 2.810 -3.359 1.00 0.00 H HETATM 132 H75 UNL 1 6.986 2.686 -5.898 1.00 0.00 H HETATM 133 H76 UNL 1 5.023 2.002 -6.247 1.00 0.00 H HETATM 134 H77 UNL 1 5.572 3.113 -3.212 1.00 0.00 H HETATM 135 H78 UNL 1 6.189 4.366 -4.257 1.00 0.00 H HETATM 136 H79 UNL 1 7.166 4.413 -2.236 1.00 0.00 H HETATM 137 H80 UNL 1 7.755 2.780 -2.102 1.00 0.00 H HETATM 138 H81 UNL 1 8.888 5.107 -3.653 1.00 0.00 H HETATM 139 H82 UNL 1 9.546 4.104 -2.370 1.00 0.00 H HETATM 140 H83 UNL 1 11.319 2.605 -2.991 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 61 62 CONECT 3 4 63 64 CONECT 4 5 65 66 CONECT 5 6 67 68 CONECT 6 7 7 69 CONECT 7 8 70 CONECT 8 9 71 72 CONECT 9 10 10 73 CONECT 10 11 74 CONECT 11 12 12 75 CONECT 12 13 76 CONECT 13 14 14 77 CONECT 14 15 78 CONECT 15 16 50 79 CONECT 16 17 CONECT 17 18 80 81 CONECT 18 19 20 82 CONECT 19 83 84 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 26 85 CONECT 24 25 86 87 CONECT 25 88 CONECT 26 27 89 90 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 91 92 CONECT 31 32 93 94 CONECT 32 33 95 96 CONECT 33 34 97 98 CONECT 34 35 99 100 CONECT 35 36 101 102 CONECT 36 37 103 104 CONECT 37 38 105 106 CONECT 38 39 107 108 CONECT 39 40 109 110 CONECT 40 41 111 112 CONECT 41 42 113 114 CONECT 42 43 115 116 CONECT 43 44 117 118 CONECT 44 45 119 120 CONECT 45 46 121 122 CONECT 46 47 48 123 CONECT 47 124 125 126 CONECT 48 49 127 128 CONECT 49 129 130 131 CONECT 50 51 52 132 CONECT 51 133 CONECT 52 53 134 135 CONECT 53 54 136 137 CONECT 54 55 138 139 CONECT 55 56 56 57 CONECT 57 140 END