REMARK Name = BDB017959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.554 -0.587 -0.372 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.495 0.325 -0.260 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.202 -0.115 -0.522 0.00 0.00 +0.048 A ATOM 4 C LIG 1 1.045 0.640 -0.424 0.00 0.00 +0.250 C ATOM 5 N LIG 1 2.084 -0.252 -0.635 0.00 0.00 -0.257 N ATOM 6 C LIG 1 1.596 -1.553 -1.123 0.00 0.00 +0.194 C ATOM 7 O LIG 1 1.088 1.835 -0.203 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.110 -1.408 -0.908 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.914 -2.320 -1.009 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.670 -3.590 -1.354 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.228 -1.920 -0.751 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.267 -2.672 -0.307 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.348 -3.410 -0.827 0.00 0.00 +0.010 A ATOM 14 C LIG 1 3.980 -4.401 -0.070 0.00 0.00 +0.020 A ATOM 15 C LIG 1 3.550 -4.663 1.227 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 4.331 -5.878 2.160 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 2.498 -3.937 1.776 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.867 -2.944 1.019 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 1.946 -1.574 -2.513 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 1.310 -2.547 -3.326 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 -4.034 -0.228 -0.095 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 -4.362 1.313 -0.122 0.00 0.00 +0.030 C ATOM 23 C LIG 1 -5.785 1.664 -0.614 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -5.963 3.177 -0.775 0.00 0.00 +0.160 C ATOM 25 O LIG 1 -5.118 3.943 0.081 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -4.934 3.330 1.349 0.00 0.00 +0.160 C ATOM 27 C LIG 1 -4.077 2.075 1.196 0.00 0.00 +0.035 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 -5.939 -0.868 1.577 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -4.470 -0.985 1.191 0.00 0.00 +0.036 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 -4.761 -0.826 -1.187 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -4.357 -0.504 -2.012 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 3.423 0.221 -0.944 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 4.101 0.872 0.251 0.00 0.00 -0.026 A ATOM 34 C LIG 1 4.407 2.252 0.315 0.00 0.00 -0.031 A ATOM 35 C LIG 1 4.996 2.770 1.487 0.00 0.00 +0.024 A ATOM 36 C LIG 1 5.292 1.939 2.566 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 6.019 2.598 3.978 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 5.016 0.580 2.500 0.00 0.00 +0.020 A ATOM 39 C LIG 1 4.424 0.053 1.352 0.00 0.00 +0.007 A BRANCH 34 40 ATOM 40 C LIG 1 4.152 3.205 -0.837 0.00 0.00 +0.155 C BRANCH 40 41 ATOM 41 C LIG 1 5.072 3.027 -2.027 0.00 0.00 +0.309 C ATOM 42 O LIG 1 4.716 3.211 -3.183 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 6.349 2.695 -1.729 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 6.522 2.580 -0.775 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11