REMARK Name = BDB048638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.142 -0.043 -1.645 0.00 0.00 +0.287 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.347 0.018 -1.545 0.00 0.00 +0.121 A ATOM 3 N LIG 1 -2.100 -0.189 -2.633 0.00 0.00 -0.079 NA ATOM 4 O LIG 1 -3.411 -0.064 -2.211 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 -3.448 0.219 -0.877 0.00 0.00 +0.168 A ATOM 6 C LIG 1 -2.155 0.281 -0.412 0.00 0.00 +0.079 A BRANCH 5 7 ATOM 7 C LIG 1 -4.769 0.382 -0.278 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -5.939 0.253 -1.041 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -7.202 0.411 -0.460 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -7.327 0.710 0.903 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -6.163 0.832 1.673 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -4.901 0.673 1.088 0.00 0.00 +0.012 A BRANCH 10 13 ATOM 13 C LIG 1 -8.689 0.859 1.538 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -8.695 1.730 2.586 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -9.162 -0.319 2.028 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -9.637 1.314 0.673 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 O LIG 1 0.765 0.138 -0.366 0.00 0.00 -0.486 OA BRANCH 17 22 ATOM 18 C LIG 1 6.332 0.039 -0.121 0.00 0.00 +0.009 A ATOM 19 C LIG 1 4.917 0.113 0.075 0.00 0.00 +0.024 A ATOM 20 C LIG 1 4.345 -0.081 -1.176 0.00 0.00 +0.139 A ATOM 21 C LIG 1 2.973 -0.090 -1.430 0.00 0.00 +0.092 A ATOM 22 C LIG 1 2.135 0.112 -0.329 0.00 0.00 +0.125 A ATOM 23 C LIG 1 2.676 0.310 0.948 0.00 0.00 +0.046 A ATOM 24 O LIG 1 5.315 -0.262 -2.112 0.00 0.00 -0.463 OA ATOM 25 C LIG 1 4.062 0.314 1.171 0.00 0.00 +0.015 A ATOM 26 C LIG 1 6.508 -0.181 -1.474 0.00 0.00 +0.200 A BRANCH 18 27 ATOM 27 C LIG 1 7.404 0.170 0.908 0.00 0.00 +0.159 C BRANCH 27 29 ATOM 28 O LIG 1 9.240 -1.217 1.612 0.00 0.00 -0.251 OA ATOM 29 C LIG 1 8.062 -1.139 1.288 0.00 0.00 +0.309 C BRANCH 29 30 ATOM 30 O LIG 1 7.250 -2.220 1.321 0.00 0.00 -0.480 OA ATOM 31 H LIG 1 6.329 -2.053 1.045 0.00 0.00 +0.295 HD ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 18 27 ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 8