REMARK Name = BDB029834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.741 -1.796 -1.223 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 1.742 -1.236 -0.128 0.00 0.00 +0.262 C ATOM 3 N LIG 1 0.630 -1.257 0.695 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.519 -0.571 1.447 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.947 -0.502 0.344 0.00 0.00 +0.077 A ATOM 6 C LIG 1 2.978 0.187 1.556 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.897 0.212 2.352 0.00 0.00 -0.203 F ATOM 8 C LIG 1 4.133 0.862 1.953 0.00 0.00 +0.079 A ATOM 9 CL LIG 1 4.172 1.711 3.452 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 5.275 0.861 1.147 0.00 0.00 +0.050 A ATOM 11 C LIG 1 5.260 0.173 -0.073 0.00 0.00 +0.069 A ATOM 12 C LIG 1 4.093 -0.506 -0.470 0.00 0.00 +0.044 A BRANCH 11 13 ATOM 13 N LIG 1 6.405 0.152 -0.913 0.00 0.00 -0.220 N ATOM 14 N LIG 1 6.412 -0.520 -2.089 0.00 0.00 -0.061 NA ATOM 15 N LIG 1 7.602 -0.370 -2.655 0.00 0.00 -0.138 NA ATOM 16 C LIG 1 8.362 0.404 -1.834 0.00 0.00 +0.156 A ATOM 17 C LIG 1 7.630 0.748 -0.724 0.00 0.00 +0.136 A ENDBRANCH 11 13 ENDBRANCH 2 5 BRANCH 3 18 ATOM 18 N LIG 1 -0.682 -1.686 0.021 0.00 0.00 -0.112 NA ATOM 19 H LIG 1 -0.482 -2.045 -0.928 0.00 0.00 +0.171 HD BRANCH 18 20 ATOM 20 S LIG 1 -1.827 -0.413 -0.095 0.00 0.00 +0.045 S ATOM 21 O LIG 1 -1.613 0.427 1.065 0.00 0.00 -0.157 OA ATOM 22 O LIG 1 -1.723 0.094 -1.443 0.00 0.00 -0.157 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.338 -1.350 0.090 0.00 0.00 +0.190 C BRANCH 23 24 ATOM 24 C LIG 1 -4.647 -0.552 0.052 0.00 0.00 +0.016 C ATOM 25 C LIG 1 -4.807 0.445 1.206 0.00 0.00 +0.033 C ATOM 26 C LIG 1 -6.161 1.144 1.116 0.00 0.00 +0.160 C ATOM 27 O LIG 1 -6.313 1.789 -0.147 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -6.258 0.875 -1.241 0.00 0.00 +0.160 C ATOM 29 C LIG 1 -4.910 0.161 -1.280 0.00 0.00 +0.033 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 3 18 TORSDOF 6