COMPND HMDB0294595 HETATM 1 C1 UNL 1 13.203 1.648 1.118 1.00 0.00 C HETATM 2 C2 UNL 1 14.011 0.984 0.033 1.00 0.00 C HETATM 3 C3 UNL 1 13.160 -0.098 -0.592 1.00 0.00 C HETATM 4 C4 UNL 1 11.940 0.559 -1.195 1.00 0.00 C HETATM 5 C5 UNL 1 11.080 -0.534 -1.809 1.00 0.00 C HETATM 6 C6 UNL 1 9.859 0.016 -2.470 1.00 0.00 C HETATM 7 C7 UNL 1 8.935 0.787 -1.603 1.00 0.00 C HETATM 8 C8 UNL 1 8.328 0.074 -0.455 1.00 0.00 C HETATM 9 C9 UNL 1 7.510 -1.133 -0.764 1.00 0.00 C HETATM 10 C10 UNL 1 6.388 -0.853 -1.680 1.00 0.00 C HETATM 11 O1 UNL 1 6.545 -0.232 -2.768 1.00 0.00 O HETATM 12 O2 UNL 1 5.112 -1.272 -1.358 1.00 0.00 O HETATM 13 C11 UNL 1 4.048 -0.992 -2.237 1.00 0.00 C HETATM 14 C12 UNL 1 3.866 0.505 -2.331 1.00 0.00 C HETATM 15 O3 UNL 1 2.848 0.728 -3.254 1.00 0.00 O HETATM 16 C13 UNL 1 3.489 1.091 -0.973 1.00 0.00 C HETATM 17 O4 UNL 1 2.351 0.557 -0.412 1.00 0.00 O HETATM 18 C14 UNL 1 1.084 0.626 -0.888 1.00 0.00 C HETATM 19 O5 UNL 1 0.829 1.246 -1.957 1.00 0.00 O HETATM 20 C15 UNL 1 -0.104 -0.014 -0.213 1.00 0.00 C HETATM 21 C16 UNL 1 0.316 -0.398 1.184 1.00 0.00 C HETATM 22 C17 UNL 1 -0.785 -1.084 1.930 1.00 0.00 C HETATM 23 C18 UNL 1 -2.049 -0.186 2.049 1.00 0.00 C HETATM 24 C19 UNL 1 -3.029 -1.035 2.803 1.00 0.00 C HETATM 25 C20 UNL 1 -4.350 -0.556 3.132 1.00 0.00 C HETATM 26 C21 UNL 1 -5.382 -0.145 2.184 1.00 0.00 C HETATM 27 C22 UNL 1 -5.046 1.046 1.335 1.00 0.00 C HETATM 28 O6 UNL 1 -4.040 1.851 1.803 1.00 0.00 O HETATM 29 C23 UNL 1 -4.914 0.585 -0.085 1.00 0.00 C HETATM 30 C24 UNL 1 -5.144 -0.884 -0.071 1.00 0.00 C HETATM 31 O7 UNL 1 -4.846 -1.660 -0.925 1.00 0.00 O HETATM 32 C25 UNL 1 -5.829 -1.217 1.235 1.00 0.00 C HETATM 33 C26 UNL 1 -7.255 -1.294 0.938 1.00 0.00 C HETATM 34 C27 UNL 1 -8.228 -0.521 1.392 1.00 0.00 C HETATM 35 C28 UNL 1 -9.659 -0.781 0.949 1.00 0.00 C HETATM 36 O8 UNL 1 -10.074 -2.026 1.473 1.00 0.00 O HETATM 37 C29 UNL 1 -10.531 0.288 1.514 1.00 0.00 C HETATM 38 C30 UNL 1 -11.974 0.144 1.154 1.00 0.00 C HETATM 39 C31 UNL 1 -12.173 0.185 -0.359 1.00 0.00 C HETATM 40 C32 UNL 1 -13.672 0.036 -0.597 1.00 0.00 C HETATM 41 C33 UNL 1 -13.915 0.069 -2.082 1.00 0.00 C HETATM 42 H1 UNL 1 12.879 2.654 0.787 1.00 0.00 H HETATM 43 H2 UNL 1 12.277 1.086 1.382 1.00 0.00 H HETATM 44 H3 UNL 1 13.870 1.766 2.002 1.00 0.00 H HETATM 45 H4 UNL 1 14.960 0.578 0.383 1.00 0.00 H HETATM 46 H5 UNL 1 14.242 1.748 -0.764 1.00 0.00 H HETATM 47 H6 UNL 1 12.920 -0.901 0.118 1.00 0.00 H HETATM 48 H7 UNL 1 13.740 -0.498 -1.477 1.00 0.00 H HETATM 49 H8 UNL 1 11.402 1.149 -0.447 1.00 0.00 H HETATM 50 H9 UNL 1 12.323 1.242 -2.011 1.00 0.00 H HETATM 51 H10 UNL 1 10.840 -1.237 -0.969 1.00 0.00 H HETATM 52 H11 UNL 1 11.719 -1.101 -2.513 1.00 0.00 H HETATM 53 H12 UNL 1 10.214 0.730 -3.271 1.00 0.00 H HETATM 54 H13 UNL 1 9.371 -0.800 -3.036 1.00 0.00 H HETATM 55 H14 UNL 1 9.508 1.701 -1.206 1.00 0.00 H HETATM 56 H15 UNL 1 8.131 1.267 -2.205 1.00 0.00 H HETATM 57 H16 UNL 1 7.665 0.754 0.158 1.00 0.00 H HETATM 58 H17 UNL 1 9.147 -0.215 0.271 1.00 0.00 H HETATM 59 H18 UNL 1 8.119 -2.003 -1.102 1.00 0.00 H HETATM 60 H19 UNL 1 7.067 -1.471 0.209 1.00 0.00 H HETATM 61 H20 UNL 1 3.145 -1.482 -1.792 1.00 0.00 H HETATM 62 H21 UNL 1 4.220 -1.431 -3.240 1.00 0.00 H HETATM 63 H22 UNL 1 4.747 1.060 -2.664 1.00 0.00 H HETATM 64 H23 UNL 1 2.811 -0.025 -3.871 1.00 0.00 H HETATM 65 H24 UNL 1 3.366 2.185 -1.163 1.00 0.00 H HETATM 66 H25 UNL 1 4.362 0.991 -0.290 1.00 0.00 H HETATM 67 H26 UNL 1 -0.972 0.664 -0.261 1.00 0.00 H HETATM 68 H27 UNL 1 -0.328 -0.906 -0.828 1.00 0.00 H HETATM 69 H28 UNL 1 0.691 0.508 1.710 1.00 0.00 H HETATM 70 H29 UNL 1 1.203 -1.055 1.080 1.00 0.00 H HETATM 71 H30 UNL 1 -1.043 -2.017 1.390 1.00 0.00 H HETATM 72 H31 UNL 1 -0.417 -1.361 2.932 1.00 0.00 H HETATM 73 H32 UNL 1 -1.766 0.689 2.643 1.00 0.00 H HETATM 74 H33 UNL 1 -2.321 -0.004 1.014 1.00 0.00 H HETATM 75 H34 UNL 1 -3.004 -2.102 2.411 1.00 0.00 H HETATM 76 H35 UNL 1 -2.497 -1.199 3.810 1.00 0.00 H HETATM 77 H36 UNL 1 -4.804 -1.312 3.868 1.00 0.00 H HETATM 78 H37 UNL 1 -4.208 0.336 3.843 1.00 0.00 H HETATM 79 H38 UNL 1 -6.276 0.137 2.802 1.00 0.00 H HETATM 80 H39 UNL 1 -5.960 1.757 1.298 1.00 0.00 H HETATM 81 H40 UNL 1 -4.289 2.769 2.045 1.00 0.00 H HETATM 82 H41 UNL 1 -5.721 0.995 -0.766 1.00 0.00 H HETATM 83 H42 UNL 1 -3.927 0.807 -0.474 1.00 0.00 H HETATM 84 H43 UNL 1 -5.499 -2.231 1.527 1.00 0.00 H HETATM 85 H44 UNL 1 -7.632 -2.091 0.239 1.00 0.00 H HETATM 86 H45 UNL 1 -8.013 0.292 2.069 1.00 0.00 H HETATM 87 H46 UNL 1 -9.690 -0.827 -0.156 1.00 0.00 H HETATM 88 H47 UNL 1 -9.324 -2.627 1.610 1.00 0.00 H HETATM 89 H48 UNL 1 -10.401 0.303 2.620 1.00 0.00 H HETATM 90 H49 UNL 1 -10.179 1.280 1.117 1.00 0.00 H HETATM 91 H50 UNL 1 -12.513 1.053 1.558 1.00 0.00 H HETATM 92 H51 UNL 1 -12.473 -0.709 1.609 1.00 0.00 H HETATM 93 H52 UNL 1 -11.579 -0.577 -0.865 1.00 0.00 H HETATM 94 H53 UNL 1 -11.889 1.181 -0.767 1.00 0.00 H HETATM 95 H54 UNL 1 -14.155 0.908 -0.090 1.00 0.00 H HETATM 96 H55 UNL 1 -14.011 -0.878 -0.110 1.00 0.00 H HETATM 97 H56 UNL 1 -13.410 0.916 -2.558 1.00 0.00 H HETATM 98 H57 UNL 1 -15.010 0.093 -2.243 1.00 0.00 H HETATM 99 H58 UNL 1 -13.529 -0.889 -2.514 1.00 0.00 H CONECT 1 2 42 43 44 CONECT 2 3 45 46 CONECT 3 4 47 48 CONECT 4 5 49 50 CONECT 5 6 51 52 CONECT 6 7 53 54 CONECT 7 8 55 56 CONECT 8 9 57 58 CONECT 9 10 59 60 CONECT 10 11 11 12 CONECT 12 13 CONECT 13 14 61 62 CONECT 14 15 16 63 CONECT 15 64 CONECT 16 17 65 66 CONECT 17 18 CONECT 18 19 19 20 CONECT 20 21 67 68 CONECT 21 22 69 70 CONECT 22 23 71 72 CONECT 23 24 73 74 CONECT 24 25 75 76 CONECT 25 26 77 78 CONECT 26 27 32 79 CONECT 27 28 29 80 CONECT 28 81 CONECT 29 30 82 83 CONECT 30 31 31 32 CONECT 32 33 84 CONECT 33 34 34 85 CONECT 34 35 86 CONECT 35 36 37 87 CONECT 36 88 CONECT 37 38 89 90 CONECT 38 39 91 92 CONECT 39 40 93 94 CONECT 40 41 95 96 CONECT 41 97 98 99 END