REMARK Name = BDB040055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.883 -1.354 -0.495 0.00 0.00 -0.032 A ATOM 2 C LIG 1 4.130 -1.953 0.765 0.00 0.00 +0.017 A ATOM 3 C LIG 1 3.087 -2.267 1.657 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.791 -1.962 1.251 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.494 -2.165 1.966 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.498 -1.650 1.030 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.108 -1.162 -0.133 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.364 -0.639 -1.126 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.553 -1.373 0.016 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.566 -1.059 -0.872 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.891 -1.671 1.317 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.844 -1.234 0.384 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.240 -1.240 0.629 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.645 -1.698 1.895 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.724 -2.145 2.840 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.360 -2.135 2.551 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.302 -0.705 -0.498 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.093 -1.310 -1.919 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.252 -2.163 -1.772 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.666 -1.442 -0.590 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.393 0.822 -0.376 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -5.737 1.090 0.926 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.325 1.567 -1.275 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -6.905 2.772 -0.959 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.750 3.539 0.249 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.663 3.127 -2.031 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.554 2.212 -2.963 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.710 1.238 -2.492 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 3.353 -2.892 2.999 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.961 -2.087 4.026 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.660 -3.187 3.226 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.668 -4.058 3.166 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.039 -1.027 -1.420 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 6.770 1.835 -1.443 0.00 0.00 +0.092 C ATOM 35 C LIG 1 7.009 0.333 -1.785 0.00 0.00 +0.120 C ATOM 36 N LIG 1 5.933 -0.027 -0.832 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 5.375 1.339 -0.955 0.00 0.00 +0.120 C ATOM 38 C LIG 1 6.743 2.735 -2.673 0.00 0.00 +0.044 C BRANCH 34 40 ATOM 39 C LIG 1 7.219 3.385 0.415 0.00 0.00 +0.194 C ATOM 40 O LIG 1 7.700 2.380 -0.464 0.00 0.00 -0.374 OA ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 8