REMARK Name = BDB030551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.415 0.649 1.876 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -1.350 1.645 1.606 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.972 2.732 0.911 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.654 1.481 2.067 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -2.969 0.398 2.814 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.998 -0.494 3.049 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.735 -0.428 2.613 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 0.908 0.825 1.433 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.929 1.272 0.521 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 1.820 -0.312 1.541 0.00 0.00 +0.106 C BRANCH 10 14 ATOM 11 N LIG 1 4.189 -1.694 -0.343 0.00 0.00 -0.290 NA ATOM 12 C LIG 1 3.770 -2.601 0.730 0.00 0.00 +0.085 C ATOM 13 C LIG 1 2.245 -2.715 0.859 0.00 0.00 +0.020 C ATOM 14 C LIG 1 1.525 -1.409 0.492 0.00 0.00 +0.008 C ATOM 15 C LIG 1 1.926 -0.973 -0.935 0.00 0.00 +0.020 C ATOM 16 C LIG 1 3.222 -1.627 -1.435 0.00 0.00 +0.085 C BRANCH 11 17 ATOM 17 C LIG 1 5.596 -1.898 -0.756 0.00 0.00 +0.168 C BRANCH 17 21 ATOM 18 N LIG 1 7.508 -0.656 -1.700 0.00 0.00 -0.328 N ATOM 19 H LIG 1 7.876 0.141 -2.203 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 7.930 -1.563 -1.883 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 6.178 -0.593 -1.369 0.00 0.00 +0.230 C ATOM 22 O LIG 1 5.567 0.458 -1.540 0.00 0.00 -0.274 OA ENDBRANCH 17 21 BRANCH 17 23 ATOM 23 C LIG 1 5.820 -3.067 -1.738 0.00 0.00 +0.184 C BRANCH 23 24 ATOM 24 O LIG 1 7.182 -3.510 -1.703 0.00 0.00 -0.393 OA ATOM 25 H LIG 1 7.289 -4.040 -0.892 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 26 ATOM 26 N LIG 1 -3.676 2.423 1.812 0.00 0.00 -0.305 N BRANCH 26 27 ATOM 27 C LIG 1 -4.960 2.265 2.524 0.00 0.00 +0.075 C ATOM 28 C LIG 1 -5.778 3.455 2.949 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -5.075 2.628 3.981 0.00 0.00 +0.024 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -3.719 3.086 0.500 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 -3.775 2.127 -0.676 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -2.729 2.091 -1.611 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -2.770 1.210 -2.695 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -3.866 0.356 -2.878 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -4.914 0.394 -1.948 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -4.872 1.275 -0.863 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -3.901 -0.614 -4.032 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -5.163 -0.866 -4.482 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.372 -1.826 -3.708 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.201 -0.181 -5.119 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 4 26 TORSDOF 12