REMARK Name = BDB064317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -0.151 -1.447 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.541 -0.904 -0.187 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -2.049 -0.467 0.047 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.987 0.954 -0.689 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -1.175 0.698 -1.888 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.780 1.575 -2.240 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.067 -2.356 -0.079 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -0.178 -3.363 -1.069 0.00 0.00 +0.063 A ATOM 9 CL LIG 1 -0.885 -3.052 -2.626 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 0.326 -4.659 -0.818 0.00 0.00 +0.060 A ATOM 11 CL LIG 1 0.231 -5.946 -1.977 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.953 -4.962 0.392 0.00 0.00 +0.021 A ATOM 13 C LIG 1 1.090 -3.982 1.364 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.591 -2.702 1.128 0.00 0.00 +0.005 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.361 -0.331 1.574 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -2.391 -1.443 2.436 0.00 0.00 +0.127 A ATOM 17 F LIG 1 -2.172 -2.679 1.976 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -2.655 -1.337 3.805 0.00 0.00 +0.040 A ATOM 19 C LIG 1 -2.902 -0.096 4.375 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -2.881 1.027 3.562 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -3.184 2.578 4.244 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -2.614 0.914 2.190 0.00 0.00 +0.027 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 2.306 -0.039 -0.825 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.226 -1.052 -0.888 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 1.193 0.723 -1.122 0.00 0.00 +0.235 C ATOM 26 O LIG 1 1.140 1.951 -1.147 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.547 -0.623 -0.191 0.00 0.00 +0.142 A ATOM 28 C LIG 1 3.595 0.390 -0.446 0.00 0.00 +0.076 A ATOM 29 C LIG 1 3.958 1.731 -0.311 0.00 0.00 +0.028 A ATOM 30 C LIG 1 5.258 2.071 0.072 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.203 1.071 0.324 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.845 -0.278 0.192 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.012 -2.966 -0.122 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.085 -1.910 -0.345 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 7.593 1.387 0.734 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.462 0.572 0.978 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.826 2.708 0.818 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.766 2.769 1.090 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -3.144 -1.335 -0.675 0.00 0.00 +0.091 C BRANCH 39 40 ATOM 40 N LIG 1 -3.228 -2.763 -0.384 0.00 0.00 -0.329 NA ATOM 41 H LIG 1 -3.339 -2.927 0.615 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 -4.044 -3.163 -0.845 0.00 0.00 +0.118 HD ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 43 ATOM 43 C LIG 1 -3.355 1.575 -1.073 0.00 0.00 +0.025 C BRANCH 43 44 ATOM 44 C LIG 1 -3.419 3.090 -1.444 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -2.563 3.449 -2.668 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.993 3.978 -0.262 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -4.890 3.421 -1.782 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 4 43 TORSDOF 11