REMARK Name = BDB012252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.954 -0.469 -0.368 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -1.685 0.299 0.547 0.00 0.00 +0.214 C ATOM 3 N LIG 1 -0.430 0.392 1.120 0.00 0.00 -0.312 N ATOM 4 H LIG 1 -0.242 1.181 1.725 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.698 -0.384 0.617 0.00 0.00 +0.073 C ATOM 6 C LIG 1 1.705 -0.627 1.754 0.00 0.00 +0.023 C ATOM 7 C LIG 1 3.118 -0.832 1.222 0.00 0.00 +0.015 C ATOM 8 C LIG 1 3.631 0.422 0.491 0.00 0.00 +0.077 C ATOM 9 C LIG 1 2.504 1.200 -0.217 0.00 0.00 +0.015 C ATOM 10 C LIG 1 1.335 0.296 -0.609 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 4.715 0.050 -0.463 0.00 0.00 +0.221 A ATOM 12 O LIG 1 5.995 0.399 -0.126 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 6.706 -0.090 -1.192 0.00 0.00 +0.248 A ATOM 14 N LIG 1 5.935 -0.677 -2.085 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 4.643 -0.588 -1.611 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 8.151 0.102 -1.185 0.00 0.00 +0.040 A ATOM 17 C LIG 1 8.805 0.762 -0.132 0.00 0.00 +0.036 A ATOM 18 C LIG 1 10.192 0.930 -0.155 0.00 0.00 +0.077 A ATOM 19 CL LIG 1 10.965 1.744 1.151 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 10.936 0.441 -1.226 0.00 0.00 +0.142 A ATOM 21 F LIG 1 12.268 0.594 -1.264 0.00 0.00 -0.204 F ATOM 22 C LIG 1 10.308 -0.215 -2.278 0.00 0.00 +0.040 A ATOM 23 C LIG 1 8.920 -0.384 -2.257 0.00 0.00 +0.016 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 24 ATOM 24 C LIG 1 -2.676 1.283 1.138 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 -4.122 0.957 0.786 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 S LIG 1 -4.739 -0.444 1.778 0.00 0.00 -0.087 S BRANCH 26 27 ATOM 27 C LIG 1 -6.310 -0.646 1.067 0.00 0.00 +0.170 A ATOM 28 N LIG 1 -6.811 -1.893 1.274 0.00 0.00 -0.301 N ATOM 29 H LIG 1 -6.258 -2.567 1.781 0.00 0.00 +0.171 HD ATOM 30 C LIG 1 -8.039 -2.286 0.815 0.00 0.00 +0.260 A ATOM 31 O LIG 1 -8.485 -3.410 1.009 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 -8.794 -1.261 0.071 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -8.194 -0.007 -0.087 0.00 0.00 +0.079 A ATOM 34 C LIG 1 -8.889 0.981 -0.788 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -10.155 0.718 -1.319 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -10.740 -0.539 -1.153 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -10.060 -1.535 -0.455 0.00 0.00 +0.015 A ATOM 38 N LIG 1 -6.922 0.294 0.433 0.00 0.00 -0.223 NA ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 7