REMARK Name = BDB027323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.242 -0.436 1.187 0.00 0.00 +0.032 A ATOM 2 C LIG 1 -2.441 -1.125 0.904 0.00 0.00 +0.156 A ATOM 3 F LIG 1 -3.603 -0.616 1.349 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -2.438 -2.333 0.204 0.00 0.00 +0.109 A ATOM 5 N LIG 1 -1.281 -2.907 -0.197 0.00 0.00 -0.250 NA ATOM 6 C LIG 1 -0.137 -2.239 0.089 0.00 0.00 +0.135 A ATOM 7 C LIG 1 -0.031 -1.017 0.780 0.00 0.00 +0.056 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -3.658 -3.083 -0.127 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -4.803 -2.458 -0.646 0.00 0.00 +0.135 A ATOM 10 F LIG 1 -4.806 -1.137 -0.886 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -5.957 -3.174 -0.957 0.00 0.00 +0.077 A ATOM 12 C LIG 1 -5.975 -4.545 -0.758 0.00 0.00 +0.126 A ATOM 13 F LIG 1 -7.079 -5.242 -1.055 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -4.860 -5.208 -0.261 0.00 0.00 +0.039 A ATOM 15 C LIG 1 -3.707 -4.481 0.049 0.00 0.00 +0.016 A ENDBRANCH 4 8 BRANCH 7 16 ATOM 16 N LIG 1 1.252 -0.514 0.982 0.00 0.00 -0.327 N ATOM 17 C LIG 1 1.821 0.229 -0.167 0.00 0.00 +0.129 C ATOM 18 C LIG 1 3.383 0.120 -0.147 0.00 0.00 +0.064 C ATOM 19 C LIG 1 3.895 0.566 1.244 0.00 0.00 +0.028 C ATOM 20 C LIG 1 3.196 -0.154 2.405 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.676 -0.048 2.299 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 3.772 -1.305 -0.353 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 3.160 -1.870 0.243 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 3.493 -1.555 -1.309 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 3.958 0.988 -1.303 0.00 0.00 +0.202 C BRANCH 25 26 ATOM 26 C LIG 1 5.488 1.056 -1.332 0.00 0.00 +0.371 C ATOM 27 F LIG 1 5.952 1.803 -0.300 0.00 0.00 -0.206 F ATOM 28 F LIG 1 5.856 1.724 -2.466 0.00 0.00 -0.206 F ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 O LIG 1 3.459 0.477 -2.562 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 3.894 1.003 -3.263 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 18 25 ENDBRANCH 7 16 BRANCH 1 31 ATOM 31 C LIG 1 -1.386 0.906 1.857 0.00 0.00 +0.164 C BRANCH 31 36 ATOM 32 C LIG 1 -0.943 3.923 -1.925 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -0.745 3.457 -0.614 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -0.026 3.955 0.454 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -0.230 3.092 1.426 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -0.998 2.030 1.019 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -1.382 2.275 -0.271 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -2.184 1.535 -1.051 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -2.313 2.082 -2.275 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -1.750 3.216 -2.748 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -0.363 5.087 -2.414 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -0.880 5.459 -3.201 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -0.093 5.736 -1.684 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 9