REMARK Name = BDB027320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.483 -0.261 0.986 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.547 -1.149 0.633 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.134 -2.393 0.142 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.149 -2.795 -0.026 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.128 -1.936 0.328 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.825 -0.674 0.835 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.511 -2.427 0.144 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -4.572 -2.010 0.972 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -5.872 -2.489 0.776 0.00 0.00 +0.077 A ATOM 10 CL LIG 1 -7.135 -1.949 1.815 0.00 0.00 -0.081 Cl ATOM 11 C LIG 1 -6.134 -3.394 -0.247 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -7.374 -3.863 -0.450 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -5.110 -3.831 -1.076 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -3.811 -3.352 -0.878 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.892 -0.800 0.768 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.438 0.094 -0.283 0.00 0.00 +0.129 C ATOM 17 C LIG 1 3.741 -0.454 -0.949 0.00 0.00 +0.064 C ATOM 18 C LIG 1 4.781 -0.795 0.146 0.00 0.00 +0.028 C ATOM 19 C LIG 1 4.188 -1.192 1.501 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.791 -1.780 1.389 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 3.416 -1.683 -1.729 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 2.846 -1.388 -2.531 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.778 -2.260 -1.184 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 4.293 0.614 -1.945 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 5.597 0.204 -2.641 0.00 0.00 +0.371 C ATOM 26 F LIG 1 5.900 1.175 -3.553 0.00 0.00 -0.206 F ATOM 27 F LIG 1 6.629 0.187 -1.763 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 3.273 0.906 -2.929 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 3.693 1.485 -3.597 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.207 1.080 1.630 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -3.198 4.689 0.403 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -2.083 3.843 0.283 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -1.052 3.782 -0.633 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -0.303 2.776 -0.229 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -0.807 2.181 0.896 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -1.951 2.850 1.240 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -2.776 2.598 2.270 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -3.810 3.466 2.278 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -4.068 4.472 1.415 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -3.463 5.729 -0.480 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -4.441 5.984 -0.484 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -2.997 5.626 -1.375 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 9