REMARK Name = BDB027302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.863 -0.893 0.027 0.00 0.00 +0.071 A ATOM 2 N LIG 1 -2.256 -1.226 1.187 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.955 -0.879 1.343 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.166 -0.216 0.399 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.819 0.147 -0.792 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -2.170 -0.214 -0.974 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.005 -2.120 -0.294 0.00 0.00 +0.138 A ATOM 8 C LIG 1 -6.547 -0.966 -0.946 0.00 0.00 +0.083 A ATOM 9 CL LIG 1 -7.611 0.009 -1.903 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 -5.210 -0.559 -0.845 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -4.280 -1.295 -0.093 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -4.757 -2.445 0.562 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -6.094 -2.855 0.464 0.00 0.00 +0.048 A BRANCH 7 15 ATOM 14 C LIG 1 -8.814 -3.584 0.238 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -8.326 -2.442 -0.453 0.00 0.00 -0.494 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 1.167 0.079 0.633 0.00 0.00 -0.327 N ATOM 17 C LIG 1 2.212 -0.563 -0.195 0.00 0.00 +0.129 C ATOM 18 C LIG 1 3.327 -1.215 0.689 0.00 0.00 +0.064 C ATOM 19 C LIG 1 3.948 -0.110 1.589 0.00 0.00 +0.028 C ATOM 20 C LIG 1 3.029 1.087 1.866 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.554 0.714 1.897 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 2.698 -2.237 1.569 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 1.853 -1.835 1.975 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 2.355 -3.017 1.007 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 4.390 -1.889 -0.245 0.00 0.00 +0.202 C BRANCH 25 26 ATOM 26 C LIG 1 5.586 -2.557 0.453 0.00 0.00 +0.371 C ATOM 27 F LIG 1 6.251 -1.665 1.228 0.00 0.00 -0.206 F ATOM 28 F LIG 1 5.208 -3.587 1.242 0.00 0.00 -0.206 F ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 O LIG 1 4.866 -0.953 -1.235 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 5.502 -0.356 -0.796 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 31 ATOM 31 C LIG 1 -0.147 0.959 -1.878 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 0.329 2.256 -1.425 0.00 0.00 -0.310 N ATOM 33 C LIG 1 1.519 2.831 -1.782 0.00 0.00 +0.166 A ATOM 34 C LIG 1 1.544 4.042 -1.110 0.00 0.00 +0.147 A ATOM 35 C LIG 1 2.693 4.832 -1.280 0.00 0.00 +0.147 A ATOM 36 N LIG 1 3.672 4.383 -2.098 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 3.506 3.184 -2.697 0.00 0.00 +0.225 A ATOM 38 N LIG 1 0.378 4.234 -0.398 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 2.463 2.336 -2.599 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -0.331 3.146 -0.617 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 2.865 6.067 -0.665 0.00 0.00 -0.341 N ATOM 42 H LIG 1 1.992 6.487 -0.366 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 3.521 6.651 -1.166 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10