REMARK Name = BDB064311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.460 0.239 -1.212 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.517 -0.657 0.051 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.863 -0.265 0.750 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.890 1.270 0.390 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -1.482 1.322 -1.028 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -1.000 2.213 -1.205 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.785 -0.479 2.291 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -0.800 0.152 3.079 0.00 0.00 +0.129 A ATOM 9 F LIG 1 0.121 0.946 2.516 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -0.713 -0.021 4.460 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -1.622 -0.846 5.103 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -1.529 -1.068 6.804 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -2.606 -1.496 4.370 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.685 -1.315 2.982 0.00 0.00 +0.008 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 -0.225 -2.140 -0.123 0.00 0.00 -0.039 A ATOM 16 C LIG 1 0.508 -2.809 0.872 0.00 0.00 +0.042 A ATOM 17 C LIG 1 0.815 -4.160 0.739 0.00 0.00 +0.124 A ATOM 18 F LIG 1 1.526 -4.771 1.696 0.00 0.00 -0.205 F ATOM 19 C LIG 1 0.403 -4.881 -0.372 0.00 0.00 +0.038 A ATOM 20 C LIG 1 -0.330 -4.239 -1.365 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -0.640 -2.880 -1.241 0.00 0.00 +0.004 A ENDBRANCH 2 15 BRANCH 1 24 ATOM 22 N LIG 1 1.927 -0.068 -1.626 0.00 0.00 -0.281 N ATOM 23 H LIG 1 1.650 -1.044 -1.706 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 0.944 0.871 -1.385 0.00 0.00 +0.235 C ATOM 25 O LIG 1 1.104 2.089 -1.318 0.00 0.00 -0.274 OA BRANCH 22 27 ATOM 26 C LIG 1 4.102 -1.023 -1.986 0.00 0.00 +0.142 A ATOM 27 C LIG 1 3.317 0.132 -1.765 0.00 0.00 +0.076 A ATOM 28 C LIG 1 3.934 1.380 -1.667 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.320 1.491 -1.806 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.085 0.352 -2.060 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.485 -0.911 -2.141 0.00 0.00 +0.062 A BRANCH 26 33 ATOM 32 C LIG 1 4.152 -3.405 -1.879 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.403 -2.207 -2.053 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 7.547 0.501 -2.215 0.00 0.00 +0.337 C ATOM 35 O LIG 1 8.239 1.149 -1.450 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 8.016 -0.131 -3.312 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 7.322 -0.450 -3.922 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 22 27 ENDBRANCH 1 24 BRANCH 3 38 ATOM 38 C LIG 1 -3.101 -1.021 0.118 0.00 0.00 +0.091 C BRANCH 38 39 ATOM 39 N LIG 1 -3.314 -0.916 -1.329 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -3.117 0.052 -1.616 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -4.296 -1.083 -1.545 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 3 38 BRANCH 4 42 ATOM 42 C LIG 1 -3.237 1.974 0.663 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -3.298 3.529 0.565 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -3.207 4.026 -0.888 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.667 3.975 1.126 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.194 4.198 1.400 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 4 42 TORSDOF 11