REMARK Name = BDB044800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.214 -1.228 1.974 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -1.711 -0.137 0.936 0.00 0.00 +0.101 C ATOM 3 C LIG 1 -2.768 -0.540 -0.079 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.951 0.157 0.174 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.093 0.015 -0.588 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.026 -0.855 -1.673 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.838 -1.537 -1.981 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.412 -1.075 -2.670 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.769 1.038 1.223 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.444 1.716 1.546 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.696 -1.372 -1.188 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.458 1.024 1.676 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.015 1.807 2.501 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.392 0.346 0.295 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.605 0.307 1.463 0.00 0.00 +0.150 C ATOM 16 N LIG 1 0.068 -0.646 2.466 0.00 0.00 -0.298 NA ATOM 17 H LIG 1 0.770 -1.374 2.640 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.423 1.629 -0.523 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.475 1.548 -1.926 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.482 0.339 -2.510 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.500 2.693 -2.724 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -0.564 2.564 -4.439 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.470 3.952 -2.132 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.416 4.058 -0.744 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.392 2.909 0.053 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.987 -0.165 0.973 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.697 0.791 0.275 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.292 1.716 0.186 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.405 -1.306 1.166 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.990 0.493 -0.360 0.00 0.00 +0.078 C ATOM 31 C LIG 1 4.645 1.699 -1.065 0.00 0.00 +0.057 C ATOM 32 C LIG 1 4.993 0.763 -2.255 0.00 0.00 +0.067 C ATOM 33 C LIG 1 6.400 0.179 -2.216 0.00 0.00 +0.041 C ATOM 34 C LIG 1 3.873 -0.182 -1.743 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 4.750 1.346 -3.553 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 4.752 0.597 -4.176 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 37 C LIG 1 -1.605 -2.291 4.331 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -2.150 -1.407 3.208 0.00 0.00 +0.020 C ENDBRANCH 1 38 BRANCH 1 39 ATOM 39 C LIG 1 -0.869 -2.618 1.334 0.00 0.00 +0.020 C ATOM 40 C LIG 1 -2.025 -3.605 1.163 0.00 0.00 +0.006 C ENDBRANCH 1 39 TORSDOF 6