COMPND HMDB0249297 HETATM 1 O1 UNL 1 8.919 -1.898 -1.901 1.00 0.00 O HETATM 2 C1 UNL 1 8.534 -1.165 -0.976 1.00 0.00 C HETATM 3 O2 UNL 1 9.406 -0.807 0.030 1.00 0.00 O1- HETATM 4 C2 UNL 1 7.164 -0.690 -0.961 1.00 0.00 C HETATM 5 C3 UNL 1 6.730 0.126 0.066 1.00 0.00 C HETATM 6 C4 UNL 1 5.442 0.605 0.131 1.00 0.00 C HETATM 7 C5 UNL 1 4.523 0.272 -0.860 1.00 0.00 C HETATM 8 C6 UNL 1 3.130 0.789 -0.787 1.00 0.00 C HETATM 9 C7 UNL 1 2.279 -0.212 0.002 1.00 0.00 C HETATM 10 N1 UNL 1 0.902 0.239 0.129 1.00 0.00 N1+ HETATM 11 C8 UNL 1 0.591 0.301 1.532 1.00 0.00 C HETATM 12 C9 UNL 1 -0.335 -0.763 1.986 1.00 0.00 C HETATM 13 N2 UNL 1 -1.593 -0.600 1.271 1.00 0.00 N HETATM 14 C10 UNL 1 -2.007 0.783 1.389 1.00 0.00 C HETATM 15 C11 UNL 1 -3.428 0.882 0.980 1.00 0.00 C HETATM 16 C12 UNL 1 -4.099 -0.197 0.666 1.00 0.00 C HETATM 17 C13 UNL 1 -5.502 -0.195 0.249 1.00 0.00 C HETATM 18 C14 UNL 1 -6.269 0.928 0.151 1.00 0.00 C HETATM 19 C15 UNL 1 -7.609 0.920 -0.248 1.00 0.00 C HETATM 20 C16 UNL 1 -8.203 -0.279 -0.564 1.00 0.00 C HETATM 21 CL1 UNL 1 -9.870 -0.353 -1.067 1.00 0.00 CL HETATM 22 C17 UNL 1 -7.441 -1.427 -0.471 1.00 0.00 C HETATM 23 C18 UNL 1 -6.125 -1.399 -0.076 1.00 0.00 C HETATM 24 C19 UNL 1 -1.351 -0.808 -0.151 1.00 0.00 C HETATM 25 C20 UNL 1 0.012 -0.562 -0.640 1.00 0.00 C HETATM 26 C21 UNL 1 4.953 -0.536 -1.877 1.00 0.00 C HETATM 27 C22 UNL 1 6.255 -1.020 -1.940 1.00 0.00 C HETATM 28 H1 UNL 1 7.451 0.386 0.841 1.00 0.00 H HETATM 29 H2 UNL 1 5.108 1.245 0.940 1.00 0.00 H HETATM 30 H3 UNL 1 3.126 1.741 -0.214 1.00 0.00 H HETATM 31 H4 UNL 1 2.711 0.948 -1.795 1.00 0.00 H HETATM 32 H5 UNL 1 2.260 -1.144 -0.590 1.00 0.00 H HETATM 33 H6 UNL 1 2.763 -0.391 0.975 1.00 0.00 H HETATM 34 H7 UNL 1 0.877 1.218 -0.231 1.00 0.00 H HETATM 35 H8 UNL 1 1.547 0.157 2.123 1.00 0.00 H HETATM 36 H9 UNL 1 0.241 1.303 1.836 1.00 0.00 H HETATM 37 H10 UNL 1 -0.546 -0.606 3.064 1.00 0.00 H HETATM 38 H11 UNL 1 0.070 -1.772 1.882 1.00 0.00 H HETATM 39 H12 UNL 1 -1.379 1.404 0.680 1.00 0.00 H HETATM 40 H13 UNL 1 -1.821 1.201 2.387 1.00 0.00 H HETATM 41 H14 UNL 1 -3.938 1.850 0.934 1.00 0.00 H HETATM 42 H15 UNL 1 -3.616 -1.175 0.729 1.00 0.00 H HETATM 43 H16 UNL 1 -5.844 1.888 0.389 1.00 0.00 H HETATM 44 H17 UNL 1 -8.205 1.817 -0.321 1.00 0.00 H HETATM 45 H18 UNL 1 -7.849 -2.401 -0.706 1.00 0.00 H HETATM 46 H19 UNL 1 -5.535 -2.325 -0.008 1.00 0.00 H HETATM 47 H20 UNL 1 -1.676 -1.869 -0.369 1.00 0.00 H HETATM 48 H21 UNL 1 -2.071 -0.166 -0.694 1.00 0.00 H HETATM 49 H22 UNL 1 0.514 -1.555 -0.811 1.00 0.00 H HETATM 50 H23 UNL 1 -0.050 -0.129 -1.683 1.00 0.00 H HETATM 51 H24 UNL 1 4.272 -0.817 -2.662 1.00 0.00 H HETATM 52 H25 UNL 1 6.581 -1.664 -2.759 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 4 CONECT 4 5 5 27 CONECT 5 6 28 CONECT 6 7 7 29 CONECT 7 8 26 CONECT 8 9 30 31 CONECT 9 10 32 33 CONECT 10 11 25 34 CONECT 11 12 35 36 CONECT 12 13 37 38 CONECT 13 14 24 CONECT 14 15 39 40 CONECT 15 16 16 41 CONECT 16 17 42 CONECT 17 18 18 23 CONECT 18 19 43 CONECT 19 20 20 44 CONECT 20 21 22 CONECT 22 23 23 45 CONECT 23 46 CONECT 24 25 47 48 CONECT 25 49 50 CONECT 26 27 27 51 CONECT 27 52 END