REMARK Name = BDB034557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.729 -0.173 0.059 0.00 0.00 +0.079 C ATOM 2 N LIG 1 -2.928 -0.250 0.916 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -3.455 1.104 1.154 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -2.668 2.028 0.212 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -1.331 1.309 0.107 0.00 0.00 +0.068 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -3.751 -1.368 0.914 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -3.527 -2.340 0.067 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -4.354 -3.420 0.082 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -4.153 -4.150 -0.594 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -5.430 -3.603 0.909 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -6.137 -4.601 0.843 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -5.673 -2.531 1.880 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -4.872 -1.458 1.890 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -6.811 -2.752 2.792 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -6.671 -3.860 3.562 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.999 -2.845 2.143 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -6.952 -1.712 3.666 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 2 6 BRANCH 1 18 ATOM 18 C LIG 1 -0.609 -1.080 0.584 0.00 0.00 +0.032 C BRANCH 18 19 ATOM 19 C LIG 1 0.608 -1.093 -0.344 0.00 0.00 +0.098 C BRANCH 19 21 ATOM 20 O LIG 1 1.677 -2.473 1.310 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 1.714 -1.998 0.175 0.00 0.00 +0.216 C ATOM 22 N LIG 1 2.769 -2.250 -0.695 0.00 0.00 -0.298 N ATOM 23 C LIG 1 3.147 -1.363 -1.800 0.00 0.00 +0.126 C ATOM 24 C LIG 1 4.241 -0.372 -1.348 0.00 0.00 +0.127 C ATOM 25 N LIG 1 5.373 -1.085 -0.725 0.00 0.00 -0.297 N ATOM 26 C LIG 1 5.018 -2.074 0.317 0.00 0.00 +0.127 C ATOM 27 C LIG 1 3.909 -3.018 -0.185 0.00 0.00 +0.126 C BRANCH 25 28 ATOM 28 C LIG 1 6.432 -0.250 -0.364 0.00 0.00 +0.218 A ATOM 29 N LIG 1 6.557 0.946 -0.966 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 7.603 1.725 -0.621 0.00 0.00 +0.128 A ATOM 31 C LIG 1 8.541 1.369 0.313 0.00 0.00 +0.091 A ATOM 32 C LIG 1 8.348 0.132 0.871 0.00 0.00 +0.128 A ATOM 33 N LIG 1 7.317 -0.677 0.554 0.00 0.00 -0.222 NA BRANCH 31 34 ATOM 34 C LIG 1 9.693 2.234 0.659 0.00 0.00 +0.420 C ATOM 35 F LIG 1 10.761 2.031 -0.158 0.00 0.00 -0.166 F ATOM 36 F LIG 1 9.405 3.562 0.573 0.00 0.00 -0.166 F ATOM 37 F LIG 1 10.149 2.036 1.927 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 4 38 ATOM 38 O LIG 1 -3.243 2.074 -1.098 0.00 0.00 -0.487 OA BRANCH 38 39 ATOM 39 C LIG 1 -4.302 2.907 -1.326 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -4.829 2.826 -2.618 0.00 0.00 +0.065 A ATOM 41 C LIG 1 -5.912 3.622 -2.987 0.00 0.00 +0.044 A ATOM 42 CL LIG 1 -6.550 3.514 -4.581 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -6.480 4.505 -2.073 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -5.959 4.589 -0.783 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -4.872 3.792 -0.409 0.00 0.00 +0.046 A ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 9