REMARK Name = BDB030723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.719 -1.272 -0.212 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.266 0.048 0.021 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.114 0.316 0.057 0.00 0.00 +0.056 A ATOM 4 C LIG 1 1.059 -0.706 -0.136 0.00 0.00 +0.104 A ATOM 5 C LIG 1 0.603 -2.003 -0.358 0.00 0.00 +0.151 A ATOM 6 F LIG 1 1.440 -3.032 -0.550 0.00 0.00 -0.203 F ATOM 7 C LIG 1 -0.761 -2.280 -0.393 0.00 0.00 +0.065 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.958 -1.367 -2.764 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.141 -2.013 -1.635 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.918 -2.122 -0.366 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -7.161 -2.876 -0.520 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.076 -2.662 0.741 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.685 -4.144 0.602 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.803 -1.795 0.955 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.055 -1.670 -0.304 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.837 -1.174 -1.448 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 N LIG 1 2.448 -0.421 -0.098 0.00 0.00 -0.216 N ATOM 18 N LIG 1 3.394 -1.375 -0.263 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 4.590 -0.815 -0.164 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 4.425 0.527 0.043 0.00 0.00 +0.167 A ATOM 21 C LIG 1 3.070 0.790 0.100 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 5.495 1.510 0.229 0.00 0.00 +0.268 C ATOM 23 N LIG 1 6.810 1.158 -0.078 0.00 0.00 -0.294 N ATOM 24 C LIG 1 7.221 -0.057 -0.792 0.00 0.00 +0.123 C ATOM 25 C LIG 1 8.613 0.076 -1.442 0.00 0.00 +0.103 C ATOM 26 N LIG 1 9.694 0.525 -0.544 0.00 0.00 -0.302 NA ATOM 27 C LIG 1 10.493 -0.594 -0.051 0.00 0.00 +0.105 C ATOM 28 C LIG 1 9.191 1.342 0.580 0.00 0.00 +0.103 C ATOM 29 C LIG 1 7.885 2.091 0.263 0.00 0.00 +0.123 C ATOM 30 O LIG 1 5.225 2.631 0.663 0.00 0.00 -0.268 OA ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -2.227 1.063 0.244 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.177 0.721 0.306 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.017 2.424 0.285 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.982 3.037 0.072 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.227 3.214 0.564 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -3.891 3.194 1.796 0.00 0.00 +0.071 A ATOM 37 C LIG 1 -5.044 3.982 1.934 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -5.454 4.753 0.859 0.00 0.00 +0.130 A ATOM 39 CL LIG 1 -6.856 5.732 0.961 0.00 0.00 -0.062 Cl ATOM 40 N LIG 1 -4.813 4.803 -0.325 0.00 0.00 -0.243 NA ATOM 41 C LIG 1 -3.700 4.043 -0.444 0.00 0.00 +0.126 A BRANCH 36 42 ATOM 42 C LIG 1 -3.393 2.364 2.943 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.647 1.041 2.755 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.986 2.686 4.127 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.058 2.474 3.155 0.00 0.00 -0.166 F ENDBRANCH 36 42 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 6