REMARK Name = BDB007464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.028 -0.793 0.673 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.712 -0.266 -0.763 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.657 0.870 -1.133 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -4.395 0.508 -2.261 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.338 1.333 -2.837 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.540 2.576 -2.240 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.814 2.963 -1.101 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.698 3.659 -2.912 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.022 -0.753 -2.688 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.381 -1.232 -3.502 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.864 2.104 -0.536 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -3.004 -1.280 -1.904 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.439 -2.338 -2.130 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.190 0.058 -0.740 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.909 0.228 0.757 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.715 -0.881 1.325 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.774 -0.758 2.337 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.731 1.134 -1.713 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.511 2.470 -1.355 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.698 2.861 -0.087 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.102 3.416 -2.300 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.157 5.055 -1.839 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.099 3.040 -3.625 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.107 1.715 -4.003 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.517 0.772 -3.057 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.538 0.100 1.278 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.544 -0.034 0.347 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.339 0.110 -0.631 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.767 0.125 2.490 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.951 -0.052 0.736 0.00 0.00 +0.075 C ATOM 31 C LIG 1 3.809 -0.725 -0.346 0.00 0.00 +0.037 C ATOM 32 C LIG 1 5.226 -0.143 -0.434 0.00 0.00 +0.086 C ATOM 33 N LIG 1 5.711 0.211 0.899 0.00 0.00 -0.302 NA ATOM 34 C LIG 1 4.928 1.325 1.472 0.00 0.00 +0.086 C ATOM 35 C LIG 1 3.464 1.359 1.020 0.00 0.00 +0.037 C BRANCH 33 36 ATOM 36 C LIG 1 7.150 0.522 0.944 0.00 0.00 +0.093 C BRANCH 36 37 ATOM 37 C LIG 1 8.021 -0.725 0.803 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 9.479 -0.364 0.954 0.00 0.00 +0.391 C ATOM 39 F LIG 1 9.862 0.529 0.015 0.00 0.00 -0.171 F ATOM 40 F LIG 1 9.737 0.173 2.166 0.00 0.00 -0.171 F ATOM 41 F LIG 1 10.259 -1.459 0.817 0.00 0.00 -0.171 F ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 42 ATOM 42 C LIG 1 -3.828 -2.111 0.740 0.00 0.00 +0.026 C BRANCH 42 44 ATOM 43 C LIG 1 -5.334 -3.765 1.861 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.351 -2.603 2.124 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -3.222 -3.144 3.017 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -5.106 -1.494 2.873 0.00 0.00 +0.010 C ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 8