REMARK Name = BDB047821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.480 -0.748 0.065 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.120 0.454 -0.313 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.518 0.506 -0.303 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.266 -0.612 0.079 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.641 -1.810 0.464 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -1.235 -1.858 0.451 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.317 1.564 -0.675 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -0.540 2.060 -2.057 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -1.101 3.500 -2.083 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -0.249 4.481 -1.375 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -1.000 5.698 -1.082 0.00 0.00 +0.105 C ATOM 12 C LIG 1 0.357 3.898 -0.156 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -0.337 2.620 0.365 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -3.437 -2.984 0.866 0.00 0.00 -0.018 A ATOM 15 C LIG 1 -3.197 -4.250 0.299 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -3.952 -5.363 0.677 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -4.954 -5.220 1.627 0.00 0.00 +0.123 A ATOM 18 F LIG 1 -5.678 -6.286 1.990 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -5.213 -3.986 2.208 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -4.458 -2.873 1.829 0.00 0.00 +0.011 A ENDBRANCH 5 14 BRANCH 1 22 ATOM 21 C LIG 1 1.816 -1.741 0.287 0.00 0.00 +0.250 C ATOM 22 N LIG 1 0.930 -0.729 0.006 0.00 0.00 -0.280 N ATOM 23 H LIG 1 1.281 0.177 -0.298 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 1.543 -2.882 0.640 0.00 0.00 -0.270 OA BRANCH 21 29 ATOM 25 C LIG 1 5.974 1.214 0.664 0.00 0.00 +0.048 C ATOM 26 C LIG 1 5.245 -0.018 0.204 0.00 0.00 +0.004 A ATOM 27 C LIG 1 3.884 -0.244 0.502 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 3.039 0.918 1.475 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 3.248 -1.414 0.047 0.00 0.00 +0.056 A ATOM 30 C LIG 1 3.980 -2.372 -0.674 0.00 0.00 +0.017 A ATOM 31 C LIG 1 5.324 -2.157 -0.963 0.00 0.00 +0.039 A ATOM 32 C LIG 1 5.939 -0.989 -0.529 0.00 0.00 +0.128 A ATOM 33 F LIG 1 7.234 -0.807 -0.823 0.00 0.00 -0.205 F ENDBRANCH 21 29 ENDBRANCH 1 22 TORSDOF 4