REMARK Name = BDB012062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.028 -1.123 0.734 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.631 0.229 0.292 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.134 -0.073 0.147 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.879 0.878 -0.767 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.937 1.458 -0.065 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.800 2.371 -0.632 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.577 2.707 -1.966 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.518 2.137 -2.694 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.617 3.843 -2.738 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.961 0.983 1.234 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.620 1.252 1.950 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.658 1.212 -2.094 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.929 0.083 1.473 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.717 -0.455 2.547 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.104 -1.525 -0.372 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.018 -2.178 0.375 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.543 -2.872 -0.216 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.241 1.448 1.111 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.083 2.645 0.451 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.037 2.682 -0.891 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.463 3.786 1.158 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.875 5.237 0.327 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.520 3.756 2.548 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.197 2.580 3.224 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.179 1.437 2.513 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.314 -0.532 0.396 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.111 0.153 1.120 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.308 -1.389 0.001 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.396 -2.273 -0.850 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.426 0.609 0.433 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.631 -0.431 -0.099 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.163 -1.284 -1.067 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.479 -1.113 -1.505 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.271 -0.088 -0.978 0.00 0.00 +0.062 A ATOM 35 C LIG 1 5.741 0.774 -0.007 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 4.516 2.545 1.827 0.00 0.00 +0.277 C ATOM 37 O LIG 1 3.804 1.399 1.374 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.672 0.127 -1.413 0.00 0.00 +0.337 C ATOM 39 O LIG 1 8.418 0.995 -0.997 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.072 -0.754 -2.346 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 8.999 -0.497 -2.535 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -3.422 -2.309 -0.250 0.00 0.00 +0.032 C BRANCH 42 43 ATOM 43 C LIG 1 -3.367 -3.767 -0.757 0.00 0.00 +0.092 C ATOM 44 C LIG 1 -2.991 -3.853 -2.238 0.00 0.00 +0.016 C BRANCH 43 45 ATOM 45 C LIG 1 -4.713 -4.443 -0.525 0.00 0.00 +0.393 C ATOM 46 F LIG 1 -5.056 -4.426 0.781 0.00 0.00 -0.170 F ATOM 47 F LIG 1 -4.684 -5.737 -0.917 0.00 0.00 -0.170 F ATOM 48 F LIG 1 -5.699 -3.828 -1.216 0.00 0.00 -0.170 F ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 9