REMARK Name = BDB029792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.144 0.353 -0.540 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 0.610 -0.679 -1.019 0.00 0.00 +0.262 C ATOM 3 N LIG 1 -0.168 -1.648 -1.636 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.212 -2.593 -1.719 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.076 -0.927 -0.928 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.673 -2.090 -1.412 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.928 -3.048 -1.988 0.00 0.00 -0.203 F ATOM 8 C LIG 1 4.051 -2.269 -1.298 0.00 0.00 +0.079 A ATOM 9 CL LIG 1 4.791 -3.705 -1.899 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 4.851 -1.292 -0.700 0.00 0.00 +0.049 A ATOM 11 C LIG 1 4.271 -0.115 -0.204 0.00 0.00 +0.050 A ATOM 12 C LIG 1 2.882 0.059 -0.324 0.00 0.00 +0.042 A BRANCH 11 13 ATOM 13 N LIG 1 5.079 0.889 0.410 0.00 0.00 -0.306 N ATOM 14 C LIG 1 4.665 2.093 0.941 0.00 0.00 +0.204 A ATOM 15 N LIG 1 5.658 2.800 1.434 0.00 0.00 -0.244 NA ATOM 16 C LIG 1 6.771 2.042 1.226 0.00 0.00 +0.130 A ATOM 17 C LIG 1 6.445 0.863 0.599 0.00 0.00 +0.112 A ENDBRANCH 11 13 ENDBRANCH 2 5 BRANCH 3 18 ATOM 18 N LIG 1 -1.656 -1.589 -1.372 0.00 0.00 -0.112 NA ATOM 19 H LIG 1 -2.272 -1.810 -2.161 0.00 0.00 +0.171 HD BRANCH 18 20 ATOM 20 S LIG 1 -2.192 -2.305 0.066 0.00 0.00 +0.045 S ATOM 21 O LIG 1 -1.047 -2.950 0.679 0.00 0.00 -0.157 OA ATOM 22 O LIG 1 -3.371 -3.066 -0.285 0.00 0.00 -0.157 OA BRANCH 20 23 ATOM 23 C LIG 1 -2.670 -0.897 1.068 0.00 0.00 +0.190 C BRANCH 23 24 ATOM 24 C LIG 1 -3.771 -0.020 0.460 0.00 0.00 +0.016 C ATOM 25 C LIG 1 -3.220 1.129 -0.392 0.00 0.00 +0.033 C ATOM 26 C LIG 1 -4.355 1.963 -0.992 0.00 0.00 +0.160 C ATOM 27 O LIG 1 -5.574 1.866 -0.253 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -5.353 1.865 1.152 0.00 0.00 +0.160 C ATOM 29 C LIG 1 -4.652 0.577 1.576 0.00 0.00 +0.033 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 3 18 TORSDOF 6