REMARK Name = BDB005168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.166 -0.749 0.290 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.684 0.455 -0.545 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.970 1.034 0.014 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.959 1.001 -0.970 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.242 1.463 -0.760 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.532 1.974 0.505 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.559 2.001 1.519 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.112 2.573 0.834 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.460 0.428 -2.128 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.982 0.263 -2.976 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.266 1.520 1.278 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.136 0.043 -1.974 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.456 -0.515 -2.822 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.450 1.397 -0.700 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.626 0.729 0.171 0.00 0.00 +0.150 C ATOM 16 N LIG 1 0.301 -0.731 0.108 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.499 -1.057 -0.847 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.704 2.884 -0.527 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.637 3.551 0.704 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.350 2.862 1.818 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.909 4.918 0.805 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -0.849 5.711 2.334 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.250 5.651 -0.330 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.323 5.010 -1.565 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.056 3.640 -1.661 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 2.062 0.960 -0.327 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.944 0.010 0.155 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.493 -0.770 0.632 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.395 1.906 -1.032 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.364 -0.025 -0.208 0.00 0.00 +0.078 C ATOM 31 C LIG 1 4.723 -1.091 -1.266 0.00 0.00 +0.057 C ATOM 32 C LIG 1 5.977 -1.448 -0.419 0.00 0.00 +0.067 C ATOM 33 C LIG 1 7.259 -0.745 -0.847 0.00 0.00 +0.041 C ATOM 34 C LIG 1 5.255 -0.793 0.792 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 6.247 -2.862 -0.287 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 5.415 -3.265 0.013 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -1.806 -2.116 -0.036 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -0.056 -3.693 0.999 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -1.540 -3.298 0.946 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -2.023 -2.964 2.367 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.343 -4.515 0.439 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6