REMARK Name = BDB040219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.167 -1.347 -0.064 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -1.766 -1.337 0.080 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.074 -0.160 0.345 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.718 1.022 0.466 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -3.064 1.053 0.336 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -3.799 -0.099 0.064 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.323 -0.127 0.502 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.214 -1.187 0.424 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.034 -2.369 0.200 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.550 -0.628 0.675 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.767 -1.285 0.706 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.914 -0.525 0.972 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.790 0.869 1.198 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.544 1.523 1.160 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.425 0.741 0.895 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.984 1.134 0.796 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.419 3.004 1.396 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.652 3.288 2.484 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.829 3.645 0.349 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.608 3.633 1.599 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.276 -1.183 1.028 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.150 -0.631 -0.007 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.758 -0.867 -0.919 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.559 -1.038 0.158 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.384 -0.225 -0.885 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.559 0.885 0.171 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.235 -0.165 1.253 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.804 -2.532 0.147 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -3.689 2.382 0.485 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -3.038 3.537 0.009 0.00 0.00 +0.018 A ATOM 31 C LIG 1 -3.606 4.818 0.129 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -4.865 4.960 0.750 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -5.433 6.238 0.872 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -4.767 7.364 0.384 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -3.526 7.225 -0.230 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.516 3.819 1.237 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -2.948 5.961 -0.356 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -4.936 2.552 1.108 0.00 0.00 +0.010 A ENDBRANCH 5 29 BRANCH 1 39 ATOM 39 C LIG 1 -3.994 -2.719 -0.398 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -5.391 -2.869 0.329 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -4.647 -3.572 1.480 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -3.575 -3.983 0.454 0.00 0.00 +0.012 C BRANCH 39 43 ATOM 43 C LIG 1 -3.970 -2.897 -1.932 0.00 0.00 +0.088 C BRANCH 43 46 ATOM 44 C LIG 1 -6.755 -2.604 -3.295 0.00 0.00 +0.151 C ATOM 45 N LIG 1 -6.037 -3.831 -3.080 0.00 0.00 -0.320 N ATOM 46 C LIG 1 -4.814 -3.995 -2.480 0.00 0.00 +0.134 A ATOM 47 N LIG 1 -4.512 -5.277 -2.502 0.00 0.00 -0.135 NA ATOM 48 N LIG 1 -5.548 -5.957 -3.096 0.00 0.00 -0.138 NA ATOM 49 C LIG 1 -6.455 -5.074 -3.441 0.00 0.00 +0.224 A ENDBRANCH 43 46 ENDBRANCH 39 43 ENDBRANCH 1 39 TORSDOF 9