REMARK Name = BDB032738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.838 -0.151 0.082 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.800 0.346 -0.692 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -2.635 1.489 -1.074 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.909 -0.782 -0.983 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -2.398 -1.903 -0.315 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -1.736 -3.113 -0.407 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.575 -3.173 -1.189 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -0.087 -2.034 -1.874 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -0.765 -0.812 -1.758 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -3.628 -1.545 0.451 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -7.471 1.763 3.705 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -6.683 1.547 2.789 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -5.328 1.637 2.985 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -5.054 1.805 3.944 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -4.369 1.017 2.216 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -3.280 0.723 2.704 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -4.781 0.728 0.763 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -6.204 0.177 0.753 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -7.142 1.187 1.395 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 1.182 -2.119 -2.684 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 O LIG 1 2.294 -1.835 -1.827 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 2.873 -0.617 -1.986 0.00 0.00 +0.405 C ATOM 23 N LIG 1 3.874 -0.507 -1.061 0.00 0.00 -0.251 N ATOM 24 H LIG 1 3.954 -1.319 -0.465 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 2.533 0.205 -2.820 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 4.748 0.574 -0.843 0.00 0.00 +0.043 A ATOM 27 C LIG 1 5.689 0.438 0.194 0.00 0.00 +0.069 A ATOM 28 C LIG 1 6.599 1.463 0.478 0.00 0.00 +0.134 A ATOM 29 C LIG 1 6.562 2.631 -0.282 0.00 0.00 +0.084 A ATOM 30 C LIG 1 5.632 2.762 -1.306 0.00 0.00 +0.129 A ATOM 31 F LIG 1 5.611 3.890 -2.029 0.00 0.00 -0.205 F ATOM 32 C LIG 1 4.726 1.748 -1.593 0.00 0.00 +0.062 A BRANCH 28 33 ATOM 33 O LIG 1 7.556 1.455 1.452 0.00 0.00 -0.406 OA BRANCH 33 34 ATOM 34 C LIG 1 7.667 0.302 2.270 0.00 0.00 +0.575 C ATOM 35 F LIG 1 8.666 0.491 3.159 0.00 0.00 -0.133 F ATOM 36 F LIG 1 6.526 0.084 2.958 0.00 0.00 -0.133 F ATOM 37 F LIG 1 7.960 -0.790 1.532 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 7