REMARK Name = BDB040239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.987 0.717 -0.708 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.553 0.174 -1.941 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.219 -0.230 -2.143 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.338 -0.084 -1.074 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.114 -0.422 -0.982 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.469 -0.050 0.381 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.633 0.475 1.066 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.738 0.916 2.195 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.770 0.443 0.137 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.075 0.845 0.351 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.778 -0.244 0.905 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.821 -0.710 0.080 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.143 -0.930 0.541 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.377 -0.651 1.899 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.367 -0.188 2.738 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.079 0.014 2.243 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.330 -1.425 -0.448 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -6.357 -2.470 0.121 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.490 -3.589 -0.484 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -6.163 -4.623 -1.035 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -4.562 -4.125 0.341 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.954 -2.544 -1.483 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.978 -0.203 -1.136 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -6.713 0.669 -0.176 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -6.322 1.916 0.239 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.158 2.659 -0.164 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -7.263 2.331 1.130 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -8.186 1.407 1.254 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -7.844 0.364 0.429 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 1.755 -0.806 -3.453 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.317 -2.088 -3.325 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.713 -0.826 -4.417 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.707 -0.110 -3.976 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.432 1.124 -0.512 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 6.144 0.102 0.252 0.00 0.00 -0.310 NA ATOM 36 H LIG 1 6.024 -0.793 -0.222 0.00 0.00 +0.122 HD BRANCH 35 37 ATOM 37 C LIG 1 7.581 0.389 0.403 0.00 0.00 +0.051 C ATOM 38 C LIG 1 8.270 -0.912 0.833 0.00 0.00 +0.024 C BRANCH 37 40 ATOM 39 C LIG 1 9.284 1.875 1.616 0.00 0.00 +0.005 C ATOM 40 C LIG 1 7.815 1.517 1.427 0.00 0.00 +0.015 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 9