REMARK Name = BDB011020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.696 0.187 -0.201 0.00 0.00 -0.251 N ATOM 2 C LIG 1 0.411 -0.653 -0.355 0.00 0.00 +0.267 A ATOM 3 O LIG 1 0.425 -1.883 -0.310 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 1.702 0.009 -0.662 0.00 0.00 +0.066 A ATOM 5 C LIG 1 1.723 1.397 -0.807 0.00 0.00 +0.090 A ATOM 6 C LIG 1 2.935 2.036 -1.109 0.00 0.00 +0.081 A ATOM 7 C LIG 1 4.105 1.265 -1.259 0.00 0.00 +0.019 A ATOM 8 C LIG 1 4.086 -0.129 -1.107 0.00 0.00 -0.032 A ATOM 9 N LIG 1 0.562 2.156 -0.647 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 2.870 -0.752 -0.812 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.540 1.545 -0.357 0.00 0.00 +0.209 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.432 -0.229 0.277 0.00 0.00 -0.025 A ATOM 13 C LIG 1 -3.171 0.311 -0.080 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -1.972 -0.378 0.141 0.00 0.00 +0.145 A ATOM 15 N LIG 1 -2.005 -1.602 0.702 0.00 0.00 -0.195 NA ATOM 16 C LIG 1 -3.190 -2.144 1.023 0.00 0.00 +0.219 A ATOM 17 C LIG 1 -4.400 -1.496 0.865 0.00 0.00 +0.072 A BRANCH 12 18 ATOM 18 C LIG 1 -5.790 0.588 -0.015 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -5.985 1.902 0.832 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -6.843 1.069 1.815 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -8.032 1.772 2.439 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.145 0.126 0.626 0.00 0.00 +0.022 C BRANCH 18 25 ATOM 23 C LIG 1 -6.654 -1.424 -2.373 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -6.278 -0.047 -2.538 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -5.914 0.845 -1.568 0.00 0.00 +0.144 A ATOM 26 N LIG 1 -5.599 1.990 -2.138 0.00 0.00 -0.134 NA ATOM 27 N LIG 1 -5.781 1.852 -3.493 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -6.187 0.625 -3.718 0.00 0.00 +0.224 A ENDBRANCH 18 25 ENDBRANCH 12 18 BRANCH 16 29 ATOM 29 O LIG 1 -3.215 -3.378 1.629 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.244 -4.250 1.064 0.00 0.00 +0.445 C ATOM 31 F LIG 1 -2.725 -4.676 -0.136 0.00 0.00 -0.204 F ENDBRANCH 29 30 ENDBRANCH 16 29 ENDBRANCH 1 14 BRANCH 6 32 ATOM 32 C LIG 1 2.990 3.533 -1.265 0.00 0.00 +0.419 C ATOM 33 F LIG 1 4.246 3.987 -1.562 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.201 4.003 -2.272 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.629 4.210 -0.139 0.00 0.00 -0.166 F ENDBRANCH 6 32 BRANCH 8 36 ATOM 36 C LIG 1 5.354 -0.942 -1.272 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 6.427 -0.501 -0.371 0.00 0.00 -0.295 NA ATOM 38 C LIG 1 6.172 -0.856 1.034 0.00 0.00 +0.124 C ATOM 39 C LIG 1 7.171 -0.151 1.981 0.00 0.00 +0.121 C ATOM 40 F LIG 1 7.325 -0.959 3.077 0.00 0.00 -0.241 F ATOM 41 C LIG 1 6.647 1.194 2.475 0.00 0.00 +0.048 C ATOM 42 C LIG 1 8.556 0.017 1.333 0.00 0.00 +0.043 C ATOM 43 C LIG 1 8.793 -1.077 0.297 0.00 0.00 +0.018 C ATOM 44 C LIG 1 7.728 -1.038 -0.812 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 8