REMARK Name = BDB040908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.678 -2.113 -0.227 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.541 -1.147 0.309 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -2.119 0.005 0.948 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.287 0.675 1.366 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -4.378 -0.006 1.014 0.00 0.00 -0.174 NA ATOM 6 C LIG 1 -3.410 1.963 2.092 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.687 0.364 1.115 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.162 -0.921 1.083 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.918 -1.064 0.308 0.00 0.00 -0.241 N ATOM 10 C LIG 1 -0.295 -2.012 0.072 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.508 -2.867 -0.324 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.415 1.473 0.110 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.070 2.712 0.577 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.334 3.760 -0.307 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.119 3.580 -1.666 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.374 4.586 -2.513 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -0.355 2.373 -2.158 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.620 1.323 -1.275 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 8 19 ATOM 19 N LIG 1 1.615 -0.711 1.142 0.00 0.00 -0.299 N ATOM 20 H LIG 1 2.035 -0.628 2.056 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.348 -0.321 0.043 0.00 0.00 +0.245 C ATOM 22 O LIG 1 1.898 -0.224 -1.090 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 3.768 0.029 0.299 0.00 0.00 +0.037 A ATOM 24 C LIG 1 4.341 1.065 -0.449 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.678 1.440 -0.240 0.00 0.00 +0.056 A ATOM 26 C LIG 1 6.435 0.743 0.715 0.00 0.00 +0.012 A ATOM 27 C LIG 1 5.869 -0.301 1.450 0.00 0.00 +0.001 A ATOM 28 C LIG 1 4.537 -0.661 1.242 0.00 0.00 +0.013 A BRANCH 25 29 ATOM 29 C LIG 1 6.292 2.550 -1.058 0.00 0.00 +0.417 C ATOM 30 F LIG 1 6.678 2.135 -2.294 0.00 0.00 -0.166 F ATOM 31 F LIG 1 7.403 3.088 -0.479 0.00 0.00 -0.166 F ATOM 32 F LIG 1 5.440 3.594 -1.257 0.00 0.00 -0.166 F ENDBRANCH 25 29 ENDBRANCH 21 23 ENDBRANCH 8 19 BRANCH 1 34 ATOM 33 C LIG 1 -2.238 -4.525 -0.232 0.00 0.00 +0.025 C ATOM 34 C LIG 1 -2.054 -3.256 -1.053 0.00 0.00 +0.112 C ENDBRANCH 1 34 BRANCH 9 35 ATOM 35 C LIG 1 -4.930 -1.934 -0.239 0.00 0.00 +0.258 C BRANCH 35 36 ATOM 36 C LIG 1 -5.366 -1.485 -1.608 0.00 0.00 +0.409 C ATOM 37 F LIG 1 -6.052 -0.325 -1.592 0.00 0.00 -0.169 F ATOM 38 F LIG 1 -6.188 -2.422 -2.148 0.00 0.00 -0.169 F ATOM 39 F LIG 1 -4.327 -1.347 -2.461 0.00 0.00 -0.169 F ENDBRANCH 35 36 ENDBRANCH 9 35 TORSDOF 7