REMARK Name = BDB029793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.876 -0.715 -1.802 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 1.866 -0.851 -0.580 0.00 0.00 +0.262 C ATOM 3 N LIG 1 0.728 -1.264 0.090 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.620 -1.103 1.095 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 3.082 -0.562 0.226 0.00 0.00 +0.075 A ATOM 6 C LIG 1 3.095 -0.626 1.617 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.982 -0.958 2.292 0.00 0.00 -0.203 F ATOM 8 C LIG 1 4.263 -0.344 2.324 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 4.283 -0.432 4.045 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 5.434 0.010 1.649 0.00 0.00 +0.033 A ATOM 11 C LIG 1 5.444 0.088 0.251 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.261 -0.205 -0.450 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 6.646 0.447 -0.496 0.00 0.00 +0.078 A ATOM 14 N LIG 1 6.788 0.075 -1.825 0.00 0.00 -0.247 NA ATOM 15 C LIG 1 7.938 0.509 -2.290 0.00 0.00 +0.156 A ATOM 16 S LIG 1 8.914 1.386 -1.189 0.00 0.00 -0.083 S ATOM 17 C LIG 1 7.706 1.175 0.014 0.00 0.00 +0.075 A ENDBRANCH 11 13 ENDBRANCH 2 5 BRANCH 3 18 ATOM 18 N LIG 1 -0.576 -1.201 -0.717 0.00 0.00 -0.112 NA ATOM 19 H LIG 1 -0.359 -1.002 -1.709 0.00 0.00 +0.171 HD BRANCH 18 20 ATOM 20 S LIG 1 -1.677 -0.026 -0.138 0.00 0.00 +0.045 S ATOM 21 O LIG 1 -1.487 0.054 1.296 0.00 0.00 -0.157 OA ATOM 22 O LIG 1 -1.531 1.129 -0.993 0.00 0.00 -0.157 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.229 -0.846 -0.490 0.00 0.00 +0.190 C BRANCH 23 24 ATOM 24 C LIG 1 -4.441 -0.116 0.103 0.00 0.00 +0.016 C ATOM 25 C LIG 1 -4.751 1.204 -0.621 0.00 0.00 +0.033 C ATOM 26 C LIG 1 -6.059 1.809 -0.125 0.00 0.00 +0.160 C ATOM 27 O LIG 1 -7.131 0.879 -0.264 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -6.924 -0.295 0.517 0.00 0.00 +0.160 C ATOM 29 C LIG 1 -5.676 -1.031 0.050 0.00 0.00 +0.033 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 3 18 TORSDOF 6