REMARK Name = BDB020117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.262 -1.055 -1.010 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.402 0.305 -1.314 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.666 0.911 -1.294 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.787 0.126 -0.978 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.661 -1.241 -0.684 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.387 -1.827 -0.707 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.815 2.337 -1.600 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.887 3.336 -0.611 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -2.031 4.662 -0.927 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -2.099 5.005 -2.230 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -2.033 4.092 -3.263 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.889 2.747 -2.941 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -1.808 2.962 0.866 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -2.859 2.191 1.277 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.799 4.035 1.710 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.680 2.254 1.178 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.113 -0.942 -0.535 0.00 0.00 -0.305 N ATOM 18 H LIG 1 1.888 -0.105 -0.012 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.072 -1.708 -1.015 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.192 -2.863 -1.401 0.00 0.00 -0.270 OA BRANCH 17 22 ATOM 21 C LIG 1 4.157 -1.654 -1.725 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.447 -1.499 -0.376 0.00 0.00 +0.100 C BRANCH 22 23 ATOM 23 C LIG 1 4.245 -0.637 0.590 0.00 0.00 -0.026 A ATOM 24 C LIG 1 4.560 -1.133 1.868 0.00 0.00 +0.028 A ATOM 25 C LIG 1 5.277 -0.350 2.775 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 5.652 -0.986 4.330 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 5.679 0.934 2.417 0.00 0.00 +0.142 A ATOM 28 F LIG 1 6.367 1.702 3.274 0.00 0.00 -0.204 F ATOM 29 C LIG 1 5.368 1.446 1.162 0.00 0.00 +0.040 A ATOM 30 C LIG 1 4.652 0.666 0.252 0.00 0.00 +0.008 A ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 5 31 ATOM 31 C LIG 1 -3.871 -2.062 -0.293 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -3.990 -2.147 1.144 0.00 0.00 -0.295 N ATOM 33 C LIG 1 -3.553 -3.215 1.885 0.00 0.00 +0.296 A ATOM 34 N LIG 1 -3.042 -4.328 1.498 0.00 0.00 -0.250 NA ATOM 35 H LIG 1 -2.842 -4.866 2.348 0.00 0.00 +0.191 HD ATOM 36 O LIG 1 -3.724 -2.976 3.241 0.00 0.00 -0.431 OA ATOM 37 C LIG 1 -4.269 -1.685 3.222 0.00 0.00 +0.217 A ATOM 38 C LIG 1 -4.428 -1.183 2.003 0.00 0.00 +0.129 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 7