REMARK Name = BDB025624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.166 1.092 -0.056 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.764 -0.253 -0.220 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.406 -0.596 -0.208 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.591 0.383 -0.039 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.165 1.711 0.125 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.066 2.693 0.283 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.183 2.067 0.122 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -6.849 3.661 0.869 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.480 3.666 0.362 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -5.379 2.857 -0.873 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.951 2.331 -1.134 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -3.553 1.387 -0.058 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -4.071 1.745 1.291 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.509 3.225 1.387 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 2.017 0.021 -0.033 0.00 0.00 +0.021 A ATOM 16 C LIG 1 2.944 0.562 0.838 0.00 0.00 +0.124 A ATOM 17 N LIG 1 4.258 0.242 0.865 0.00 0.00 -0.222 NA ATOM 18 C LIG 1 4.679 -0.668 -0.020 0.00 0.00 +0.215 A ATOM 19 N LIG 1 3.880 -1.253 -0.918 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 2.575 -0.900 -0.900 0.00 0.00 +0.124 A BRANCH 18 21 ATOM 21 N LIG 1 6.005 -1.058 -0.061 0.00 0.00 -0.311 N ATOM 22 H LIG 1 6.146 -1.523 -0.950 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 7.012 -0.074 0.320 0.00 0.00 +0.073 C ATOM 24 C LIG 1 8.319 -0.836 0.619 0.00 0.00 +0.022 C ATOM 25 C LIG 1 9.549 0.033 0.390 0.00 0.00 +0.002 C ATOM 26 C LIG 1 9.656 0.483 -1.068 0.00 0.00 +0.000 C ATOM 27 C LIG 1 8.301 0.623 -1.763 0.00 0.00 +0.002 C ATOM 28 C LIG 1 7.195 0.993 -0.780 0.00 0.00 +0.022 C ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 29 ATOM 29 N LIG 1 -2.812 -1.183 -0.383 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.725 -0.731 -0.334 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.724 -2.529 -0.626 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -1.709 -3.191 -0.800 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.061 -3.179 -0.736 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.993 -3.322 0.379 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -6.173 -3.940 0.172 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -6.529 -4.469 -1.168 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -7.607 -5.013 -1.368 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -5.578 -4.304 -2.144 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.810 -4.685 -3.055 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -4.370 -3.684 -1.941 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.594 -2.813 1.729 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -5.460 -3.202 2.702 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.368 -3.240 2.110 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.579 -1.456 1.759 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7