REMARK Name = BDB004524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.167 0.896 1.361 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.675 0.496 0.131 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.087 0.278 0.713 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.024 -0.515 -0.187 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.191 0.219 -0.410 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.234 -0.232 -1.192 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.081 -1.477 -1.795 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.906 -2.224 -1.620 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.341 -2.100 -2.788 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.109 1.449 0.214 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.796 2.187 0.161 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.865 -1.739 -0.819 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.885 1.622 0.845 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.542 2.662 1.384 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.781 -0.314 2.135 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.344 -1.817 2.153 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.480 -2.758 2.550 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.958 -2.478 3.975 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.828 -1.007 4.372 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.933 -0.092 3.155 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.606 0.489 2.565 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.010 -0.031 3.199 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.550 1.390 -1.095 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.440 0.801 -2.366 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.442 -0.538 -2.468 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.307 1.576 -3.519 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.151 0.832 -5.064 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.289 2.964 -3.426 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.399 3.570 -2.175 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.525 2.791 -1.021 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.341 0.597 0.295 0.00 0.00 -0.281 N ATOM 32 H LIG 1 1.987 1.315 -0.331 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.546 0.193 1.350 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.849 -0.632 2.209 0.00 0.00 -0.274 OA BRANCH 31 36 ATOM 35 C LIG 1 4.170 0.669 -1.259 0.00 0.00 +0.142 A ATOM 36 C LIG 1 3.618 0.125 -0.077 0.00 0.00 +0.076 A ATOM 37 C LIG 1 4.331 -0.833 0.643 0.00 0.00 +0.028 A ATOM 38 C LIG 1 5.589 -1.249 0.199 0.00 0.00 +0.017 A ATOM 39 C LIG 1 6.142 -0.709 -0.967 0.00 0.00 +0.062 A ATOM 40 C LIG 1 5.430 0.252 -1.697 0.00 0.00 +0.062 A BRANCH 35 42 ATOM 41 C LIG 1 3.827 2.061 -3.169 0.00 0.00 +0.277 C ATOM 42 O LIG 1 3.381 1.600 -1.899 0.00 0.00 -0.493 OA ENDBRANCH 35 42 BRANCH 39 43 ATOM 43 C LIG 1 7.481 -1.184 -1.391 0.00 0.00 +0.337 C ATOM 44 O LIG 1 8.161 -2.013 -0.815 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 7.909 -0.597 -2.523 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 8.789 -1.003 -2.676 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 39 43 ENDBRANCH 31 36 ENDBRANCH 1 33 TORSDOF 6