COMPND HMDB0003945 HETATM 1 C1 UNL 1 16.872 1.842 1.082 1.00 0.00 C HETATM 2 C2 UNL 1 17.000 1.000 2.340 1.00 0.00 C HETATM 3 C3 UNL 1 15.665 1.009 3.055 1.00 0.00 C HETATM 4 C4 UNL 1 14.544 0.439 2.219 1.00 0.00 C HETATM 5 C5 UNL 1 14.823 -0.986 1.895 1.00 0.00 C HETATM 6 C6 UNL 1 13.736 -1.615 1.029 1.00 0.00 C HETATM 7 C7 UNL 1 13.616 -0.895 -0.280 1.00 0.00 C HETATM 8 C8 UNL 1 12.564 -1.434 -1.212 1.00 0.00 C HETATM 9 C9 UNL 1 11.170 -1.346 -0.582 1.00 0.00 C HETATM 10 C10 UNL 1 10.132 -1.831 -1.587 1.00 0.00 C HETATM 11 C11 UNL 1 8.774 -1.720 -1.015 1.00 0.00 C HETATM 12 C12 UNL 1 8.497 -2.583 0.208 1.00 0.00 C HETATM 13 C13 UNL 1 7.035 -2.230 0.639 1.00 0.00 C HETATM 14 C14 UNL 1 7.030 -0.815 1.038 1.00 0.00 C HETATM 15 C15 UNL 1 6.423 0.196 0.535 1.00 0.00 C HETATM 16 C16 UNL 1 5.536 0.288 -0.599 1.00 0.00 C HETATM 17 O1 UNL 1 5.098 1.467 -0.884 1.00 0.00 O HETATM 18 S1 UNL 1 4.987 -1.045 -1.627 1.00 0.00 S HETATM 19 C17 UNL 1 4.383 -0.383 -3.177 1.00 0.00 C HETATM 20 C18 UNL 1 3.186 0.478 -3.109 1.00 0.00 C HETATM 21 N1 UNL 1 1.955 -0.122 -2.647 1.00 0.00 N HETATM 22 C19 UNL 1 0.823 0.704 -2.548 1.00 0.00 C HETATM 23 O2 UNL 1 0.963 1.936 -2.842 1.00 0.00 O HETATM 24 C20 UNL 1 -0.505 0.190 -2.123 1.00 0.00 C HETATM 25 C21 UNL 1 -1.373 1.407 -1.976 1.00 0.00 C HETATM 26 N2 UNL 1 -2.766 1.182 -1.708 1.00 0.00 N HETATM 27 C22 UNL 1 -3.619 2.289 -1.503 1.00 0.00 C HETATM 28 O3 UNL 1 -3.024 3.437 -1.531 1.00 0.00 O HETATM 29 C23 UNL 1 -5.042 2.191 -1.283 1.00 0.00 C HETATM 30 O4 UNL 1 -5.508 0.949 -1.801 1.00 0.00 O HETATM 31 C24 UNL 1 -5.527 2.199 0.143 1.00 0.00 C HETATM 32 C25 UNL 1 -7.093 2.176 -0.009 1.00 0.00 C HETATM 33 C26 UNL 1 -5.162 3.385 0.943 1.00 0.00 C HETATM 34 C27 UNL 1 -5.261 0.900 0.844 1.00 0.00 C HETATM 35 O5 UNL 1 -3.961 0.496 0.948 1.00 0.00 O HETATM 36 P1 UNL 1 -4.032 -1.034 1.754 1.00 0.00 P HETATM 37 O6 UNL 1 -3.017 -1.011 2.856 1.00 0.00 O HETATM 38 O7 UNL 1 -3.594 -2.254 0.662 1.00 0.00 O HETATM 39 O8 UNL 1 -5.594 -1.250 2.365 1.00 0.00 O HETATM 40 P2 UNL 1 -6.419 -2.528 1.668 1.00 0.00 P HETATM 41 O9 UNL 1 -5.961 -2.691 0.250 1.00 0.00 O HETATM 42 O10 UNL 1 -6.063 -3.970 2.484 1.00 0.00 O HETATM 43 O11 UNL 1 -8.088 -2.241 1.653 1.00 0.00 O HETATM 44 C28 UNL 1 -8.390 -0.952 1.277 1.00 0.00 C HETATM 45 C29 UNL 1 -9.891 -0.682 1.277 1.00 0.00 C HETATM 46 O12 UNL 1 -10.155 0.634 0.934 1.00 0.00 O HETATM 47 C30 UNL 1 -10.455 0.726 -0.393 1.00 0.00 C HETATM 48 N3 UNL 1 -11.703 1.437 -0.613 1.00 0.00 N HETATM 49 C31 UNL 1 -12.314 1.660 -1.772 1.00 0.00 C HETATM 50 N4 UNL 1 -13.447 2.372 -1.584 1.00 0.00 N HETATM 51 C32 UNL 1 -13.572 2.615 -0.272 1.00 0.00 C HETATM 52 C33 UNL 1 -14.518 3.287 0.467 1.00 0.00 C HETATM 53 N5 UNL 1 -15.615 3.879 -0.202 1.00 0.00 N HETATM 54 N6 UNL 1 -14.338 3.350 1.807 1.00 0.00 N HETATM 55 C34 UNL 1 -13.250 2.759 2.380 1.00 0.00 C HETATM 56 N7 UNL 1 -12.327 2.104 1.659 1.00 0.00 N HETATM 57 C35 UNL 1 -12.465 2.018 0.327 1.00 0.00 C HETATM 58 C36 UNL 1 -10.401 -0.623 -1.013 1.00 0.00 C HETATM 59 O13 UNL 1 -11.466 -0.862 -1.848 1.00 0.00 O HETATM 60 C37 UNL 1 -10.513 -1.545 0.210 1.00 0.00 C HETATM 61 O14 UNL 1 -11.889 -1.737 0.384 1.00 0.00 O HETATM 62 P3 UNL 1 -12.374 -3.316 0.146 1.00 0.00 P HETATM 63 O15 UNL 1 -13.728 -3.279 -0.576 1.00 0.00 O HETATM 64 O16 UNL 1 -11.324 -4.194 -0.815 1.00 0.00 O HETATM 65 O17 UNL 1 -12.625 -4.147 1.594 1.00 0.00 O HETATM 66 H1 UNL 1 16.040 2.595 1.180 1.00 0.00 H HETATM 67 H2 UNL 1 17.797 2.442 0.997 1.00 0.00 H HETATM 68 H3 UNL 1 16.701 1.271 0.172 1.00 0.00 H HETATM 69 H4 UNL 1 17.300 -0.036 2.158 1.00 0.00 H HETATM 70 H5 UNL 1 17.730 1.486 3.034 1.00 0.00 H HETATM 71 H6 UNL 1 15.766 0.443 4.011 1.00 0.00 H HETATM 72 H7 UNL 1 15.404 2.079 3.296 1.00 0.00 H HETATM 73 H8 UNL 1 14.471 1.068 1.306 1.00 0.00 H HETATM 74 H9 UNL 1 13.628 0.516 2.861 1.00 0.00 H HETATM 75 H10 UNL 1 15.789 -1.056 1.327 1.00 0.00 H HETATM 76 H11 UNL 1 14.902 -1.574 2.828 1.00 0.00 H HETATM 77 H12 UNL 1 12.753 -1.572 1.560 1.00 0.00 H HETATM 78 H13 UNL 1 13.961 -2.677 0.847 1.00 0.00 H HETATM 79 H14 UNL 1 14.609 -0.854 -0.771 1.00 0.00 H HETATM 80 H15 UNL 1 13.307 0.184 -0.097 1.00 0.00 H HETATM 81 H16 UNL 1 12.719 -2.502 -1.496 1.00 0.00 H HETATM 82 H17 UNL 1 12.532 -0.806 -2.109 1.00 0.00 H HETATM 83 H18 UNL 1 10.911 -0.327 -0.289 1.00 0.00 H HETATM 84 H19 UNL 1 11.190 -1.983 0.325 1.00 0.00 H HETATM 85 H20 UNL 1 10.388 -2.859 -1.948 1.00 0.00 H HETATM 86 H21 UNL 1 10.232 -1.138 -2.453 1.00 0.00 H HETATM 87 H22 UNL 1 8.527 -0.648 -0.845 1.00 0.00 H HETATM 88 H23 UNL 1 8.012 -2.064 -1.771 1.00 0.00 H HETATM 89 H24 UNL 1 9.121 -2.318 1.061 1.00 0.00 H HETATM 90 H25 UNL 1 8.499 -3.627 -0.109 1.00 0.00 H HETATM 91 H26 UNL 1 6.760 -2.890 1.485 1.00 0.00 H HETATM 92 H27 UNL 1 6.438 -2.432 -0.235 1.00 0.00 H HETATM 93 H28 UNL 1 7.669 -0.616 1.937 1.00 0.00 H HETATM 94 H29 UNL 1 6.611 1.174 1.058 1.00 0.00 H HETATM 95 H30 UNL 1 5.219 0.211 -3.623 1.00 0.00 H HETATM 96 H31 UNL 1 4.241 -1.246 -3.895 1.00 0.00 H HETATM 97 H32 UNL 1 3.005 0.970 -4.125 1.00 0.00 H HETATM 98 H33 UNL 1 3.409 1.320 -2.393 1.00 0.00 H HETATM 99 H34 UNL 1 1.926 -1.119 -2.401 1.00 0.00 H HETATM 100 H35 UNL 1 -0.339 -0.329 -1.147 1.00 0.00 H HETATM 101 H36 UNL 1 -0.943 -0.541 -2.834 1.00 0.00 H HETATM 102 H37 UNL 1 -1.249 1.998 -2.921 1.00 0.00 H HETATM 103 H38 UNL 1 -0.933 2.001 -1.141 1.00 0.00 H HETATM 104 H39 UNL 1 -3.090 0.200 -1.675 1.00 0.00 H HETATM 105 H40 UNL 1 -5.631 2.984 -1.825 1.00 0.00 H HETATM 106 H41 UNL 1 -5.045 0.189 -1.436 1.00 0.00 H HETATM 107 H42 UNL 1 -7.552 2.020 0.968 1.00 0.00 H HETATM 108 H43 UNL 1 -7.383 3.131 -0.462 1.00 0.00 H HETATM 109 H44 UNL 1 -7.353 1.366 -0.708 1.00 0.00 H HETATM 110 H45 UNL 1 -6.008 4.131 0.907 1.00 0.00 H HETATM 111 H46 UNL 1 -4.258 3.920 0.578 1.00 0.00 H HETATM 112 H47 UNL 1 -5.060 3.155 2.035 1.00 0.00 H HETATM 113 H48 UNL 1 -5.842 0.051 0.366 1.00 0.00 H HETATM 114 H49 UNL 1 -5.659 0.973 1.910 1.00 0.00 H HETATM 115 H50 UNL 1 -3.529 -1.928 -0.268 1.00 0.00 H HETATM 116 H51 UNL 1 -6.574 -4.737 2.133 1.00 0.00 H HETATM 117 H52 UNL 1 -8.008 -0.864 0.209 1.00 0.00 H HETATM 118 H53 UNL 1 -7.837 -0.196 1.850 1.00 0.00 H HETATM 119 H54 UNL 1 -10.252 -0.943 2.303 1.00 0.00 H HETATM 120 H55 UNL 1 -9.694 1.356 -0.957 1.00 0.00 H HETATM 121 H56 UNL 1 -11.942 1.310 -2.747 1.00 0.00 H HETATM 122 H57 UNL 1 -15.440 4.712 -0.795 1.00 0.00 H HETATM 123 H58 UNL 1 -16.588 3.523 -0.135 1.00 0.00 H HETATM 124 H59 UNL 1 -13.151 2.838 3.459 1.00 0.00 H HETATM 125 H60 UNL 1 -9.413 -0.800 -1.522 1.00 0.00 H HETATM 126 H61 UNL 1 -11.505 -1.805 -2.111 1.00 0.00 H HETATM 127 H62 UNL 1 -9.969 -2.491 0.018 1.00 0.00 H HETATM 128 H63 UNL 1 -10.784 -4.781 -0.249 1.00 0.00 H HETATM 129 H64 UNL 1 -12.985 -3.535 2.291 1.00 0.00 H CONECT 1 2 66 67 68 CONECT 2 3 69 70 CONECT 3 4 71 72 CONECT 4 5 73 74 CONECT 5 6 75 76 CONECT 6 7 77 78 CONECT 7 8 79 80 CONECT 8 9 81 82 CONECT 9 10 83 84 CONECT 10 11 85 86 CONECT 11 12 87 88 CONECT 12 13 89 90 CONECT 13 14 91 92 CONECT 14 15 15 93 CONECT 15 16 94 CONECT 16 17 17 18 CONECT 18 19 CONECT 19 20 95 96 CONECT 20 21 97 98 CONECT 21 22 99 CONECT 22 23 23 24 CONECT 24 25 100 101 CONECT 25 26 102 103 CONECT 26 27 104 CONECT 27 28 28 29 CONECT 29 30 31 105 CONECT 30 106 CONECT 31 32 33 34 CONECT 32 107 108 109 CONECT 33 110 111 112 CONECT 34 35 113 114 CONECT 35 36 CONECT 36 37 37 38 39 CONECT 38 115 CONECT 39 40 CONECT 40 41 41 42 43 CONECT 42 116 CONECT 43 44 CONECT 44 45 117 118 CONECT 45 46 60 119 CONECT 46 47 CONECT 47 48 58 120 CONECT 48 49 57 CONECT 49 50 50 121 CONECT 50 51 CONECT 51 52 52 57 CONECT 52 53 54 CONECT 53 122 123 CONECT 54 55 55 CONECT 55 56 124 CONECT 56 57 57 CONECT 58 59 60 125 CONECT 59 126 CONECT 60 61 127 CONECT 61 62 CONECT 62 63 63 64 65 CONECT 64 128 CONECT 65 129 END