REMARK Name = BDB035573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.439 0.427 0.522 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -2.047 0.242 0.367 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.265 -0.511 1.252 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.921 -1.150 2.313 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.294 -0.991 2.527 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -4.029 -0.199 1.638 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.146 -0.608 1.095 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.931 0.103 0.180 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.628 0.902 -0.688 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.327 -0.274 0.432 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.469 0.173 -0.206 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.706 -0.331 0.221 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.744 -1.292 1.260 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.569 -1.733 1.905 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.358 -1.196 1.472 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.969 -1.433 1.972 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.612 -2.755 3.009 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.944 -2.345 4.124 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.872 -3.067 3.418 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.031 -3.931 2.640 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.984 0.158 -0.431 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.076 -0.325 -1.810 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.982 -1.341 -1.804 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.279 0.171 -2.498 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.544 -0.566 -1.976 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.934 -0.808 -3.448 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.440 -0.662 -3.804 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.326 1.677 -2.698 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -5.430 1.299 -2.360 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -5.701 0.759 -0.938 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.292 1.314 -0.503 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -3.924 1.199 -2.026 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.417 2.791 0.076 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -3.586 3.866 -0.108 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -2.365 3.946 -0.869 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.137 4.892 0.606 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -5.224 4.477 1.215 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -5.396 3.150 0.889 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -7.277 2.861 -2.692 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -5.872 2.638 -2.683 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -3.929 -1.649 3.596 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -4.713 -1.075 3.912 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.402 -3.034 3.380 0.00 0.00 +0.064 C ATOM 44 C LIG 1 -5.453 -3.136 2.272 0.00 0.00 +0.027 C ATOM 45 C LIG 1 -3.259 -4.020 3.165 0.00 0.00 +0.027 C ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 10