REMARK Name = BDB018023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.497 -0.811 -0.187 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.800 0.632 -0.159 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.897 1.060 -1.107 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.932 1.653 -0.379 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.072 2.148 -0.975 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.163 2.031 -2.362 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.137 1.433 -3.114 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.564 2.627 -3.170 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.631 1.653 0.975 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.212 2.030 1.709 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.990 0.937 -2.485 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.386 1.080 1.222 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.873 0.972 2.326 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.424 1.270 -0.457 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.558 0.326 0.270 0.00 0.00 +0.103 C ATOM 16 C LIG 1 1.966 0.380 -0.329 0.00 0.00 +0.225 C ATOM 17 O LIG 1 2.390 1.437 -0.797 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.728 -0.791 -0.207 0.00 0.00 -0.271 N ATOM 19 C LIG 1 2.045 -2.083 -0.283 0.00 0.00 +0.115 C ATOM 20 C LIG 1 0.596 -1.974 -0.729 0.00 0.00 +0.039 C ATOM 21 C LIG 1 -0.127 -1.047 0.230 0.00 0.00 +0.072 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 -0.310 2.761 -0.173 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.535 3.673 -1.219 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.838 3.205 -2.441 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.456 5.051 -1.013 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -0.748 6.150 -2.307 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.146 5.550 0.249 0.00 0.00 +0.023 A ATOM 28 C LIG 1 0.081 4.664 1.300 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.000 3.283 1.092 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 18 30 ATOM 30 C LIG 1 4.169 -0.770 -0.096 0.00 0.00 +0.036 A ATOM 31 C LIG 1 4.882 0.426 0.096 0.00 0.00 +0.024 A ATOM 32 C LIG 1 6.278 0.445 0.225 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.998 -0.744 0.164 0.00 0.00 +0.059 A ATOM 34 C LIG 1 6.320 -1.953 0.015 0.00 0.00 +0.017 A ATOM 35 C LIG 1 4.922 -1.961 -0.107 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 8.469 -0.700 0.305 0.00 0.00 +0.337 C ATOM 37 O LIG 1 9.042 -0.009 1.128 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 9.100 -1.481 -0.597 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.522 -1.828 -1.302 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 18 30 BRANCH 1 40 ATOM 40 C LIG 1 -2.552 -1.810 -0.092 0.00 0.00 +0.092 C BRANCH 40 42 ATOM 41 C LIG 1 -2.804 -2.038 2.462 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -2.733 -2.780 1.123 0.00 0.00 -0.025 C ATOM 43 C LIG 1 -1.647 -3.866 1.197 0.00 0.00 +0.012 C ATOM 44 C LIG 1 -4.084 -3.511 0.921 0.00 0.00 +0.012 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 6