REMARK Name = BDB040203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.025 0.041 -1.082 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.227 0.215 -1.779 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.493 0.098 -2.961 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.239 0.618 -0.794 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.578 0.900 -0.993 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.346 1.274 0.120 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.740 1.336 1.398 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.373 1.045 1.583 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.638 0.684 0.457 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.195 0.318 0.337 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.635 -0.881 -1.301 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -2.369 -0.467 -0.819 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.222 -0.369 -1.632 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.359 -0.689 -2.983 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.589 -1.091 -3.502 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.705 -1.181 -2.674 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.960 -0.968 -0.343 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -4.721 -1.442 1.140 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -4.988 -2.888 0.671 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -5.676 -3.662 1.538 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -3.886 -3.589 0.320 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -5.801 -2.294 -0.497 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.725 0.362 -0.526 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -5.940 2.295 1.913 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -6.973 1.423 1.421 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.909 0.562 0.355 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -8.076 -0.036 0.236 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -8.899 0.417 1.238 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -8.224 1.296 1.939 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 1.727 1.109 2.940 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.264 -0.104 3.348 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.554 1.551 3.925 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.646 1.938 2.955 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.820 1.568 -0.046 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 6.579 0.326 -0.128 0.00 0.00 -0.312 NA ATOM 36 H LIG 1 6.430 -0.219 0.719 0.00 0.00 +0.122 HD BRANCH 35 37 ATOM 37 C LIG 1 8.004 0.592 -0.292 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 C LIG 1 8.707 -0.728 -0.375 0.00 0.00 +0.003 C ATOM 39 C LIG 1 9.956 -0.875 -1.208 0.00 0.00 +0.005 C ATOM 40 C LIG 1 8.679 -1.535 -1.649 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9