REMARK Name = BDB052461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.644 -1.833 0.863 0.00 0.00 +0.220 A ATOM 2 C LIG 1 2.663 -1.032 0.392 0.00 0.00 +0.045 A ATOM 3 C LIG 1 4.090 -1.449 0.558 0.00 0.00 +0.111 C ATOM 4 S LIG 1 5.303 -0.495 -0.395 0.00 0.00 -0.155 S ATOM 5 C LIG 1 4.572 1.144 -0.151 0.00 0.00 +0.075 C ATOM 6 C LIG 1 3.172 1.177 -0.741 0.00 0.00 +0.066 C ATOM 7 C LIG 1 2.228 0.162 -0.151 0.00 0.00 +0.053 A ATOM 8 N LIG 1 0.915 0.484 -0.236 0.00 0.00 -0.232 NA ATOM 9 C LIG 1 0.013 -0.393 0.247 0.00 0.00 +0.164 A ATOM 10 N LIG 1 0.336 -1.567 0.812 0.00 0.00 -0.193 NA ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.418 -0.036 0.152 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -1.837 1.175 -0.433 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -3.191 1.518 -0.526 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -4.179 0.660 -0.027 0.00 0.00 +0.055 A ATOM 15 C LIG 1 -3.782 -0.552 0.550 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -2.426 -0.890 0.639 0.00 0.00 +0.012 A BRANCH 14 17 ATOM 17 C LIG 1 -5.640 1.016 -0.145 0.00 0.00 +0.417 C ATOM 18 F LIG 1 -5.868 2.359 -0.121 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -6.191 0.564 -1.305 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -6.400 0.494 0.859 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 9 11 BRANCH 1 21 ATOM 21 O LIG 1 1.919 -3.022 1.460 0.00 0.00 -0.492 OA ATOM 22 H LIG 1 1.018 -3.333 1.663 0.00 0.00 +0.294 HD ENDBRANCH 1 21 TORSDOF 3