REMARK Name = BDB030197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.277 1.660 -0.511 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 -0.163 0.571 0.047 0.00 0.00 +0.262 C ATOM 3 N LIG 1 1.076 0.081 0.423 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.209 -0.918 0.596 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.357 -0.269 0.332 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -1.270 -1.511 0.957 0.00 0.00 +0.154 A ATOM 7 F LIG 1 -0.076 -2.007 1.321 0.00 0.00 -0.203 F ATOM 8 C LIG 1 -2.423 -2.253 1.203 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -2.320 -3.792 1.972 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -3.677 -1.762 0.831 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -3.805 -0.512 0.202 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -2.622 0.216 -0.043 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 -5.117 0.026 -0.211 0.00 0.00 +0.071 A ATOM 14 N LIG 1 -5.107 0.773 -1.342 0.00 0.00 -0.255 NA ATOM 15 C LIG 1 -6.279 1.291 -1.773 0.00 0.00 +0.111 A ATOM 16 C LIG 1 -7.485 1.106 -1.124 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -7.490 0.346 0.038 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -6.295 -0.201 0.503 0.00 0.00 +0.028 A ENDBRANCH 11 13 ENDBRANCH 2 5 BRANCH 3 19 ATOM 19 N LIG 1 2.287 0.799 -0.198 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 1.968 1.659 -0.676 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 3.142 -0.155 -1.334 0.00 0.00 +0.074 S ATOM 22 O LIG 1 2.858 0.382 -2.646 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 2.894 -1.545 -1.004 0.00 0.00 -0.152 OA BRANCH 21 24 ATOM 24 C LIG 1 4.817 0.228 -0.908 0.00 0.00 +0.110 A ATOM 25 C LIG 1 5.445 -0.495 0.111 0.00 0.00 +0.074 A ATOM 26 C LIG 1 6.768 -0.201 0.421 0.00 0.00 +0.119 A ATOM 27 C LIG 1 7.462 0.788 -0.270 0.00 0.00 +0.045 A ATOM 28 C LIG 1 6.833 1.497 -1.294 0.00 0.00 +0.005 A ATOM 29 C LIG 1 5.506 1.216 -1.621 0.00 0.00 +0.029 A BRANCH 26 30 ATOM 30 O LIG 1 7.432 -0.870 1.406 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 6.845 -1.547 1.781 0.00 0.00 +0.292 HD ENDBRANCH 26 30 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 3 19 TORSDOF 6