REMARK Name = BDB005207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.339 -0.502 -0.798 0.00 0.00 +0.098 C ATOM 2 C LIG 1 -1.614 0.270 -0.393 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -2.204 0.003 0.980 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.570 -0.260 0.840 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.402 -0.509 1.912 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.822 -0.494 3.182 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.449 -0.242 3.338 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -1.896 -0.230 4.560 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.812 -0.794 4.559 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.917 -0.255 -0.500 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.828 -0.472 -0.880 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.625 0.007 2.239 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.809 -0.048 -1.315 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.813 -0.110 -2.532 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.194 1.752 -0.630 0.00 0.00 +0.072 C ATOM 16 C LIG 1 0.279 1.795 -0.176 0.00 0.00 +0.193 C ATOM 17 N LIG 1 0.742 0.380 -0.266 0.00 0.00 -0.205 NA ENDROOT BRANCH 15 18 ATOM 18 C LIG 1 -2.120 2.821 -0.052 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -3.160 3.324 -0.851 0.00 0.00 +0.162 A ATOM 20 F LIG 1 -3.319 2.868 -2.101 0.00 0.00 -0.202 F ATOM 21 C LIG 1 -4.043 4.287 -0.370 0.00 0.00 +0.159 A ATOM 22 F LIG 1 -5.031 4.745 -1.151 0.00 0.00 -0.202 F ATOM 23 C LIG 1 -3.916 4.779 0.921 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -2.894 4.297 1.735 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -2.004 3.329 1.254 0.00 0.00 +0.007 A ENDBRANCH 15 18 BRANCH 17 26 ATOM 26 N LIG 1 2.074 0.113 -0.748 0.00 0.00 -0.223 N ATOM 27 C LIG 1 2.330 0.290 -2.132 0.00 0.00 +0.334 C ATOM 28 O LIG 1 1.439 0.729 -2.882 0.00 0.00 -0.264 OA BRANCH 26 29 ATOM 29 C LIG 1 2.985 -0.258 0.376 0.00 0.00 +0.100 C ATOM 30 C LIG 1 4.131 0.704 0.723 0.00 0.00 +0.058 C ATOM 31 C LIG 1 5.005 -0.537 1.069 0.00 0.00 +0.067 C ATOM 32 C LIG 1 5.073 -0.876 2.553 0.00 0.00 +0.041 C ATOM 33 C LIG 1 3.996 -1.401 0.253 0.00 0.00 +0.058 C BRANCH 31 34 ATOM 34 O LIG 1 6.339 -0.519 0.524 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 6.763 0.274 0.896 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 26 29 BRANCH 27 36 ATOM 36 C LIG 1 3.686 -0.109 -2.729 0.00 0.00 +0.471 C ATOM 37 F LIG 1 4.765 0.305 -2.018 0.00 0.00 -0.162 F ATOM 38 F LIG 1 3.796 -1.461 -2.867 0.00 0.00 -0.162 F ATOM 39 F LIG 1 3.866 0.399 -3.985 0.00 0.00 -0.162 F ENDBRANCH 27 36 ENDBRANCH 17 26 BRANCH 16 40 ATOM 40 C LIG 1 1.134 2.839 -0.902 0.00 0.00 +0.324 C ATOM 41 O LIG 1 2.356 2.916 -0.890 0.00 0.00 -0.249 OA BRANCH 40 42 ATOM 42 O LIG 1 0.427 3.803 -1.522 0.00 0.00 -0.479 OA ATOM 43 H LIG 1 1.102 4.360 -1.964 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 16 40 BRANCH 1 44 ATOM 44 C LIG 1 -0.128 -1.945 -0.258 0.00 0.00 +0.028 C BRANCH 44 46 ATOM 45 C LIG 1 -0.074 -4.439 -0.435 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -0.744 -3.165 -1.007 0.00 0.00 -0.036 C ATOM 47 C LIG 1 -0.453 -3.113 -2.515 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -2.252 -3.309 -0.779 0.00 0.00 +0.010 C ENDBRANCH 44 46 ENDBRANCH 1 44 TORSDOF 9