REMARK Name = BDB040269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.256 -1.865 0.714 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.581 -2.212 -0.620 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.630 -2.157 -1.659 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.340 -1.758 -1.322 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.130 -1.602 -2.185 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.906 -1.184 -1.250 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.404 -1.072 0.051 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.936 -0.748 1.097 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.018 -1.436 -0.010 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.942 -1.480 1.018 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.246 -0.946 -1.667 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.260 -0.622 -0.751 0.00 0.00 +0.027 A ATOM 13 C LIG 1 4.609 -0.396 -1.122 0.00 0.00 -0.039 A ATOM 14 C LIG 1 4.891 -0.478 -2.495 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.908 -0.794 -3.430 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.599 -1.035 -3.018 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.743 -0.062 -0.010 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.737 -1.017 1.244 0.00 0.00 +0.087 C ATOM 19 C LIG 1 6.822 -1.864 0.551 0.00 0.00 +0.251 C ATOM 20 F LIG 1 6.374 -2.913 -0.174 0.00 0.00 -0.206 F ATOM 21 F LIG 1 7.792 -2.340 1.364 0.00 0.00 -0.206 F ATOM 22 C LIG 1 7.196 -0.605 -0.255 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 5.686 1.429 0.395 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 6.357 2.344 -0.576 0.00 0.00 +0.134 A ATOM 25 N LIG 1 7.213 3.361 -0.233 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.602 3.779 1.086 0.00 0.00 +0.151 C ATOM 27 C LIG 1 7.616 3.933 -1.400 0.00 0.00 +0.224 A ATOM 28 N LIG 1 7.032 3.329 -2.407 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 6.240 2.334 -1.889 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 -2.982 -2.533 -3.073 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -2.348 -3.668 -3.474 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.622 -1.572 -3.968 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -4.310 -2.750 -3.268 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 -4.307 -1.913 1.808 0.00 0.00 +0.120 C BRANCH 34 36 ATOM 35 C LIG 1 -6.094 -0.357 1.025 0.00 0.00 +0.071 C ATOM 36 N LIG 1 -5.061 -0.681 2.032 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 -4.270 0.474 2.465 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -5.146 1.724 2.730 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -6.053 2.103 1.628 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 -5.795 3.453 1.141 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -6.011 1.120 0.533 0.00 0.00 +0.103 C BRANCH 35 43 ATOM 42 C LIG 1 -8.637 -0.530 0.707 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -7.460 -0.710 1.657 0.00 0.00 +0.017 C ENDBRANCH 35 43 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 8