REMARK Name = BDB040013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.493 -0.788 0.809 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.437 -0.365 1.765 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.291 0.168 2.850 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.770 -0.672 1.232 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.004 -0.440 1.811 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.147 -0.821 1.094 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.002 -1.421 -0.182 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.736 -1.650 -0.756 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.623 -1.261 -0.018 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.171 -1.364 -0.354 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.147 -1.083 -0.108 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.732 -1.142 -0.145 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.910 -0.704 0.910 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.538 -0.187 2.045 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.929 -0.111 2.122 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.717 -0.552 1.062 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.049 -1.564 -1.349 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.648 -2.894 -2.037 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.027 -3.336 -2.061 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.360 -2.341 -1.057 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.229 -0.452 -2.392 0.00 0.00 +0.248 C ATOM 22 F LIG 1 3.993 -0.162 -2.904 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 3.931 2.366 -1.899 0.00 0.00 +0.151 C ATOM 24 N LIG 1 5.287 1.980 -1.616 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.886 0.765 -1.829 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.140 0.844 -1.421 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 7.357 2.106 -0.930 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 6.237 2.778 -1.054 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.585 -2.274 -2.117 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.755 -2.680 -2.676 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.012 -1.420 -3.010 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.778 -3.371 -2.090 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.529 -0.585 1.670 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.299 0.359 0.854 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -5.891 1.765 1.116 0.00 0.00 +0.095 C ATOM 36 C LIG 1 -7.390 2.131 1.092 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -7.609 0.655 1.488 0.00 0.00 +0.095 C BRANCH 36 38 ATOM 38 C LIG 1 -7.831 3.151 2.099 0.00 0.00 +0.347 C ATOM 39 F LIG 1 -7.392 4.373 1.707 0.00 0.00 -0.209 F ATOM 40 F LIG 1 -9.187 3.204 2.104 0.00 0.00 -0.209 F ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8