REMARK Name = BDB030229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.490 2.196 2.851 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 -0.089 2.078 1.695 0.00 0.00 +0.262 C ATOM 3 N LIG 1 1.235 2.342 1.389 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.826 2.447 2.212 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.042 1.647 0.651 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -1.043 2.189 -0.629 0.00 0.00 +0.154 A ATOM 7 F LIG 1 -0.145 3.129 -0.971 0.00 0.00 -0.203 F ATOM 8 C LIG 1 -1.973 1.752 -1.569 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -1.969 2.405 -3.164 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -2.918 0.782 -1.230 0.00 0.00 +0.031 A ATOM 11 C LIG 1 -2.952 0.234 0.062 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -2.005 0.685 0.997 0.00 0.00 +0.024 A BRANCH 11 13 ATOM 13 C LIG 1 -3.951 -0.784 0.427 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -4.771 -0.622 1.556 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -5.721 -1.587 1.902 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.865 -2.734 1.125 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.060 -2.916 0.003 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -4.112 -1.949 -0.342 0.00 0.00 +0.008 A ENDBRANCH 11 13 ENDBRANCH 2 5 BRANCH 3 19 ATOM 19 N LIG 1 1.936 1.765 0.163 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 1.576 2.150 -0.720 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 2.037 0.059 0.062 0.00 0.00 +0.074 S ATOM 22 O LIG 1 1.132 -0.340 -0.995 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 1.940 -0.486 1.398 0.00 0.00 -0.152 OA BRANCH 21 24 ATOM 24 C LIG 1 3.702 -0.147 -0.502 0.00 0.00 +0.110 A ATOM 25 C LIG 1 4.735 -0.238 0.436 0.00 0.00 +0.074 A ATOM 26 C LIG 1 6.035 -0.420 -0.018 0.00 0.00 +0.119 A ATOM 27 C LIG 1 6.312 -0.515 -1.379 0.00 0.00 +0.045 A ATOM 28 C LIG 1 5.274 -0.437 -2.309 0.00 0.00 +0.005 A ATOM 29 C LIG 1 3.961 -0.258 -1.873 0.00 0.00 +0.029 A BRANCH 26 30 ATOM 30 O LIG 1 7.084 -0.514 0.848 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 6.748 -0.487 1.759 0.00 0.00 +0.292 HD ENDBRANCH 26 30 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 3 19 TORSDOF 6