COMPND logfile.log AUTHOR GENERATED BY OPEN BABEL 2.3.0 HETATM 1 O LIG 1 0.714 -2.260 0.694 1.00 0.00 O HETATM 2 H LIG 2 0.299 -1.247 1.203 1.00 0.00 H HETATM 3 O LIG 1 1.662 -3.219 -1.096 1.00 0.00 O HETATM 4 C LIG 2 -1.028 0.399 1.003 1.00 0.00 C HETATM 5 H LIG 1 -1.951 2.146 -0.968 1.00 0.00 H HETATM 6 H LIG 1 2.871 0.470 1.944 1.00 0.00 H HETATM 7 C LIG 1 -0.928 2.109 -1.360 1.00 0.00 C HETATM 8 O LIG 2 -0.158 -0.268 1.716 1.00 0.00 O HETATM 9 H LIG 1 3.905 -2.187 -1.143 1.00 0.00 H HETATM 10 H LIG 1 3.752 1.337 0.666 1.00 0.00 H HETATM 11 C LIG 1 3.210 0.415 0.905 1.00 0.00 C HETATM 12 H LIG 2 -3.597 -3.237 -0.473 1.00 0.00 H HETATM 13 C LIG 1 2.154 -0.936 -0.837 1.00 0.00 C HETATM 14 H LIG 1 5.130 -0.623 0.733 1.00 0.00 H HETATM 15 C LIG 1 1.440 -2.255 -0.375 1.00 0.00 C HETATM 16 C LIG 2 -3.561 -2.180 -0.224 1.00 0.00 C HETATM 17 C LIG 1 1.108 1.227 -0.123 1.00 0.00 C HETATM 18 C LIG 1 -0.162 0.961 -0.701 1.00 0.00 C HETATM 19 C LIG 1 3.676 -1.163 -0.845 1.00 0.00 C HETATM 20 N LIG 1 2.033 0.282 0.010 1.00 0.00 N HETATM 21 H LIG 2 -3.441 1.565 0.738 1.00 0.00 H HETATM 22 H LIG 1 -0.242 0.016 -1.232 1.00 0.00 H HETATM 23 H LIG 1 1.767 -0.705 -1.832 1.00 0.00 H HETATM 24 H LIG 1 3.787 -1.648 1.266 1.00 0.00 H HETATM 25 C LIG 1 4.064 -0.824 0.600 1.00 0.00 C HETATM 26 H LIG 1 4.162 -0.473 -1.546 1.00 0.00 H HETATM 27 H LIG 2 -1.226 1.409 1.388 1.00 0.00 H HETATM 28 C LIG 2 -4.719 -1.401 -0.317 1.00 0.00 C HETATM 29 H LIG 1 -1.033 1.899 -2.432 1.00 0.00 H HETATM 30 C LIG 2 -2.357 -1.616 0.193 1.00 0.00 C HETATM 31 C LIG 2 -2.294 -0.251 0.519 1.00 0.00 C HETATM 32 H LIG 2 -5.654 -1.849 -0.641 1.00 0.00 H HETATM 33 C LIG 1 1.349 2.554 0.563 1.00 0.00 C HETATM 34 H LIG 2 -1.469 -2.234 0.279 1.00 0.00 H HETATM 35 C LIG 1 -0.248 3.473 -1.163 1.00 0.00 C HETATM 36 H LIG 2 -5.568 0.561 -0.024 1.00 0.00 H HETATM 37 C LIG 2 -3.466 0.519 0.442 1.00 0.00 C HETATM 38 C LIG 2 -4.670 -0.049 0.024 1.00 0.00 C HETATM 39 H LIG 1 1.435 2.376 1.644 1.00 0.00 H HETATM 40 C LIG 1 0.266 3.609 0.272 1.00 0.00 C HETATM 41 H LIG 1 2.328 2.934 0.240 1.00 0.00 H HETATM 42 H LIG 1 0.597 3.574 -1.860 1.00 0.00 H HETATM 43 H LIG 1 -0.571 3.494 0.972 1.00 0.00 H HETATM 44 H LIG 1 0.684 4.606 0.451 1.00 0.00 H HETATM 45 H LIG 1 -0.949 4.281 -1.402 1.00 0.00 H CONECT 1 15 CONECT 2 8 CONECT 3 15 CONECT 4 31 27 8 CONECT 5 7 CONECT 6 11 CONECT 7 29 35 5 18 CONECT 7 CONECT 8 4 2 CONECT 9 19 CONECT 10 11 CONECT 11 20 25 10 6 CONECT 11 CONECT 12 16 CONECT 13 23 19 15 20 CONECT 13 CONECT 14 25 CONECT 15 3 13 1 CONECT 16 12 28 30 CONECT 17 18 20 33 CONECT 18 7 22 17 CONECT 19 26 9 13 25 CONECT 19 CONECT 20 13 17 11 CONECT 21 37 CONECT 22 18 CONECT 23 13 CONECT 24 25 CONECT 25 19 14 11 24 CONECT 25 CONECT 26 19 CONECT 27 4 CONECT 28 32 16 38 CONECT 29 7 CONECT 30 16 34 31 CONECT 31 30 37 4 CONECT 32 28 CONECT 33 17 41 40 39 CONECT 33 CONECT 34 30 CONECT 35 42 45 7 40 CONECT 35 CONECT 36 38 CONECT 37 38 31 21 CONECT 38 28 36 37 CONECT 39 33 CONECT 40 35 44 33 43 CONECT 40 CONECT 41 33 CONECT 42 35 CONECT 43 40 CONECT 44 40 CONECT 45 35 MASTER 0 0 0 0 0 0 0 0 45 0 45 0 END