REMARK Name = BDB020115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.090 -0.216 1.302 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.650 -1.360 1.629 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -2.041 -1.392 1.457 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -2.684 -0.238 0.983 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -1.964 0.926 0.663 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.571 0.926 0.831 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.803 -2.604 1.780 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -3.374 -3.447 0.821 0.00 0.00 +0.083 A ATOM 9 C LIG 1 -4.092 -4.567 1.274 0.00 0.00 +0.054 A ATOM 10 C LIG 1 -4.199 -4.810 2.634 0.00 0.00 +0.142 A ATOM 11 F LIG 1 -4.875 -5.876 3.079 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -3.595 -3.938 3.514 0.00 0.00 +0.149 A ATOM 13 N LIG 1 -2.902 -2.845 3.117 0.00 0.00 -0.252 NA BRANCH 8 14 ATOM 14 C LIG 1 -3.238 -3.175 -0.648 0.00 0.00 +0.419 C ATOM 15 F LIG 1 -3.978 -2.112 -1.060 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.655 -4.224 -1.417 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -1.958 -2.934 -1.041 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 2.300 0.599 0.703 0.00 0.00 -0.303 N ATOM 19 H LIG 1 1.885 1.075 -0.088 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 1.568 -0.254 1.489 0.00 0.00 +0.245 C ATOM 21 O LIG 1 2.069 -1.039 2.286 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 3.752 0.633 0.715 0.00 0.00 +0.125 C BRANCH 22 26 ATOM 23 C LIG 1 7.383 0.393 -2.785 0.00 0.00 +0.044 C ATOM 24 C LIG 1 6.023 0.840 -2.341 0.00 0.00 -0.047 A ATOM 25 C LIG 1 5.555 0.534 -1.061 0.00 0.00 +0.028 A ATOM 26 C LIG 1 4.271 0.935 -0.689 0.00 0.00 +0.062 A ATOM 27 N LIG 1 3.444 1.619 -1.534 0.00 0.00 -0.258 NA ATOM 28 C LIG 1 3.916 1.889 -2.771 0.00 0.00 +0.111 A ATOM 29 C LIG 1 5.176 1.521 -3.216 0.00 0.00 +0.023 A ENDBRANCH 22 26 BRANCH 22 30 ATOM 30 C LIG 1 4.195 1.727 1.657 0.00 0.00 +0.015 C ATOM 31 C LIG 1 4.205 1.500 3.151 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.503 1.629 2.406 0.00 0.00 +0.006 C ENDBRANCH 22 30 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 33 ATOM 33 C LIG 1 -2.678 2.162 0.157 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -3.360 1.906 -1.095 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -4.721 1.604 -1.238 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -5.655 1.571 -0.356 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -5.285 1.830 0.556 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -4.867 1.317 -2.598 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -6.083 0.788 -3.162 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -3.637 1.385 -3.232 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -2.722 1.751 -2.324 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8