REMARK Name = BDB048021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.005 -1.623 -0.324 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -0.945 -1.739 -1.330 0.00 0.00 -0.332 N ATOM 3 C LIG 1 -1.319 -3.064 -1.492 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.610 -3.807 -0.547 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -0.802 -5.201 -0.480 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.700 -5.816 -1.357 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.401 -5.061 -2.291 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -2.225 -3.676 -2.376 0.00 0.00 +0.026 A ATOM 9 C LIG 1 0.206 -2.901 0.176 0.00 0.00 +0.041 A ENDROOT BRANCH 1 11 ATOM 10 O LIG 1 0.936 0.513 -0.699 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 0.636 -0.383 0.074 0.00 0.00 +0.280 C ATOM 12 N LIG 1 0.871 -0.320 1.445 0.00 0.00 -0.180 N ATOM 13 H LIG 1 0.570 -1.063 2.065 0.00 0.00 +0.177 HD BRANCH 12 14 ATOM 14 S LIG 1 1.390 1.035 2.242 0.00 0.00 +0.075 S ATOM 15 O LIG 1 0.618 2.179 1.813 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 1.450 0.663 3.641 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 3.063 1.216 1.673 0.00 0.00 +0.109 A ATOM 18 C LIG 1 3.346 2.092 0.619 0.00 0.00 +0.041 A ATOM 19 C LIG 1 4.669 2.258 0.179 0.00 0.00 +0.057 A ATOM 20 C LIG 1 5.691 1.533 0.815 0.00 0.00 +0.012 A ATOM 21 C LIG 1 5.403 0.675 1.880 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.089 0.518 2.315 0.00 0.00 +0.029 A BRANCH 19 23 ATOM 23 C LIG 1 4.979 3.171 -0.984 0.00 0.00 +0.417 C ATOM 24 F LIG 1 6.260 3.637 -0.968 0.00 0.00 -0.166 F ATOM 25 F LIG 1 4.184 4.274 -1.024 0.00 0.00 -0.166 F ATOM 26 F LIG 1 4.825 2.549 -2.184 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -1.522 -0.615 -2.072 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -2.457 0.199 -1.208 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -2.141 1.525 -0.874 0.00 0.00 +0.051 A ATOM 30 C LIG 1 -2.972 2.285 -0.042 0.00 0.00 +0.130 A ATOM 31 C LIG 1 -4.149 1.718 0.443 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -4.485 0.405 0.105 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -3.646 -0.351 -0.714 0.00 0.00 +0.005 A BRANCH 30 34 ATOM 34 O LIG 1 -2.516 3.547 0.204 0.00 0.00 -0.406 OA BRANCH 34 35 ATOM 35 C LIG 1 -3.191 4.312 1.186 0.00 0.00 +0.575 C ATOM 36 F LIG 1 -3.234 3.672 2.374 0.00 0.00 -0.133 F ATOM 37 F LIG 1 -4.451 4.600 0.788 0.00 0.00 -0.133 F ATOM 38 F LIG 1 -2.535 5.482 1.358 0.00 0.00 -0.133 F ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 8