REMARK Name = BDB017947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.680 -0.228 -0.487 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.535 -0.713 0.171 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.283 -0.383 -0.331 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.039 -0.761 0.180 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.990 -0.214 -0.664 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.363 0.575 -1.735 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -1.182 -1.443 1.177 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.102 0.393 -1.464 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.204 0.864 -2.135 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.070 1.601 -3.243 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.481 0.555 -1.660 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.750 2.064 -1.650 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.659 2.773 -0.433 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.013 4.123 -0.354 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.451 4.791 -1.493 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.891 6.451 -1.396 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.535 4.122 -2.710 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.184 2.770 -2.788 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -1.790 0.037 -2.992 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -1.319 -1.254 -3.347 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 4.125 -0.559 -0.032 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 4.299 -1.003 1.486 0.00 0.00 +0.148 C ATOM 23 C LIG 1 5.724 -1.439 1.875 0.00 0.00 +0.072 C ATOM 24 C LIG 1 6.656 -0.267 2.126 0.00 0.00 +0.163 C ATOM 25 O LIG 1 6.120 0.571 3.145 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 4.867 1.138 2.780 0.00 0.00 +0.163 C ATOM 27 C LIG 1 3.833 0.056 2.507 0.00 0.00 +0.072 C ATOM 28 F LIG 1 3.512 -2.114 1.683 0.00 0.00 -0.238 F ENDBRANCH 21 22 BRANCH 21 30 ATOM 29 C LIG 1 4.128 -3.000 -0.975 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.713 -1.595 -1.037 0.00 0.00 +0.039 C ENDBRANCH 21 30 BRANCH 21 31 ATOM 31 O LIG 1 4.912 0.633 -0.237 0.00 0.00 -0.381 OA ATOM 32 H LIG 1 4.334 1.410 -0.147 0.00 0.00 +0.211 HD ENDBRANCH 21 31 ENDBRANCH 1 21 BRANCH 5 33 ATOM 33 C LIG 1 -3.454 -0.302 -0.555 0.00 0.00 +0.110 C BRANCH 33 34 ATOM 34 C LIG 1 -4.049 0.539 0.572 0.00 0.00 -0.027 A ATOM 35 C LIG 1 -4.987 1.541 0.252 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -5.546 2.354 1.241 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -5.179 2.174 2.570 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -5.857 3.177 3.791 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -4.262 1.187 2.913 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -3.703 0.375 1.921 0.00 0.00 +0.007 A ENDBRANCH 33 34 BRANCH 33 41 ATOM 41 C LIG 1 -4.062 -1.716 -0.683 0.00 0.00 +0.038 C BRANCH 41 42 ATOM 42 C LIG 1 -3.666 -2.762 0.354 0.00 0.00 +0.122 C BRANCH 42 43 ATOM 43 C LIG 1 -4.493 -4.019 0.225 0.00 0.00 +0.305 C ATOM 44 O LIG 1 -5.326 -4.233 -0.641 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -4.194 -4.926 1.184 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -3.498 -4.622 1.799 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 5 33 TORSDOF 12