REMARK Name = BDB057305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.733 0.831 -0.376 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.618 1.534 0.035 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.257 2.162 -0.970 0.00 0.00 +0.162 C ATOM 4 C LIG 1 0.900 3.337 -0.222 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.890 2.884 1.233 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.436 2.154 1.339 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -1.874 0.490 -1.556 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.359 1.251 -1.545 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.658 0.139 -0.790 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.895 -0.212 -0.216 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 2.023 1.582 -2.526 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.635 -0.852 -1.249 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 1.873 -2.159 -1.523 0.00 0.00 +0.231 C ATOM 14 O LIG 1 0.785 -2.420 -1.012 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 2.475 -3.058 -2.352 0.00 0.00 -0.328 N ATOM 16 H LIG 1 2.026 -3.957 -2.471 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 3.453 -2.983 -2.609 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 3.719 -1.051 -0.180 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.922 -1.825 -0.665 0.00 0.00 -0.045 A ATOM 20 C LIG 1 5.166 -3.125 -0.201 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.261 -3.849 -0.673 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.124 -3.280 -1.608 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.895 -1.986 -2.070 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.800 -1.260 -1.600 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -2.845 0.526 0.653 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 -4.500 2.294 0.170 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -4.083 0.987 0.008 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -4.271 0.554 -0.890 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -4.003 3.029 1.024 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -5.694 2.732 -0.726 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -5.527 2.354 -2.197 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -5.026 5.064 -1.195 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -5.977 4.177 -0.533 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -5.916 4.356 0.474 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -2.938 -0.980 0.941 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -1.878 -1.508 1.880 0.00 0.00 -0.043 A ATOM 37 C LIG 1 -1.029 -2.546 1.468 0.00 0.00 +0.016 A ATOM 38 C LIG 1 -0.043 -3.067 2.321 0.00 0.00 +0.056 A ATOM 39 C LIG 1 0.090 -2.529 3.610 0.00 0.00 +0.032 A ATOM 40 C LIG 1 -0.766 -1.515 4.035 0.00 0.00 +0.042 A ATOM 41 CL LIG 1 -0.603 -0.872 5.622 0.00 0.00 -0.084 Cl ATOM 42 C LIG 1 -1.751 -1.014 3.185 0.00 0.00 +0.023 A BRANCH 38 43 ATOM 43 C LIG 1 0.882 -4.166 1.858 0.00 0.00 +0.417 C ATOM 44 F LIG 1 1.181 -5.048 2.856 0.00 0.00 -0.166 F ATOM 45 F LIG 1 2.083 -3.689 1.425 0.00 0.00 -0.166 F ATOM 46 F LIG 1 0.381 -4.922 0.843 0.00 0.00 -0.166 F ENDBRANCH 38 43 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 12