REMARK Name = BDB017962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.306 -1.166 -0.534 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.821 0.150 -0.447 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.450 0.357 -0.518 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.711 1.617 -0.448 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.648 1.327 -0.540 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.867 -0.115 -0.748 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.252 2.700 -0.332 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.535 -0.669 -0.679 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.992 -1.962 -0.783 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.137 -2.980 -0.937 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.364 -2.214 -0.714 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.430 -0.409 -2.155 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.435 -1.377 -2.345 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.930 -1.668 -3.619 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.414 -1.010 -4.730 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.023 -1.363 -6.299 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.403 -0.065 -4.578 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.911 0.230 -3.303 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.803 -1.494 -0.489 0.00 0.00 +0.088 C ATOM 20 C LIG 1 5.321 -1.653 -1.925 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 21 C LIG 1 7.096 -0.864 0.540 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.643 -0.461 0.303 0.00 0.00 +0.036 C ENDBRANCH 19 22 BRANCH 19 23 ATOM 23 O LIG 1 4.958 -2.762 0.162 0.00 0.00 -0.384 OA ATOM 24 H LIG 1 4.579 -2.677 1.053 0.00 0.00 +0.211 HD ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 25 ATOM 25 O LIG 1 -1.728 -0.631 0.262 0.00 0.00 -0.344 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.223 -0.752 1.593 0.00 0.00 +0.208 C BRANCH 26 27 ATOM 27 C LIG 1 -2.281 -1.420 2.468 0.00 0.00 +0.181 C ATOM 28 C LIG 1 -2.444 -2.926 2.213 0.00 0.00 +0.205 C ATOM 29 O LIG 1 -1.605 -3.244 3.358 0.00 0.00 -0.373 OA ATOM 30 C LIG 1 -1.744 -1.879 3.832 0.00 0.00 +0.205 C ATOM 31 F LIG 1 -3.421 -0.690 2.506 0.00 0.00 -0.235 F ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 BRANCH 5 32 ATOM 32 C LIG 1 -1.675 2.375 -0.365 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 -2.000 2.680 1.100 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -3.144 2.217 1.760 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -3.381 2.522 3.107 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -2.475 3.298 3.818 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -2.765 3.660 5.473 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -1.331 3.775 3.193 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -1.098 3.467 1.849 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -2.799 2.511 -1.414 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 -3.918 1.503 -1.495 0.00 0.00 +0.307 C ATOM 42 O LIG 1 -4.165 0.611 -0.706 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -4.704 1.708 -2.584 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -4.420 2.441 -3.161 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 12