REMARK Name = BDB022572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.689 -1.014 0.168 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.726 0.013 0.207 0.00 0.00 +0.033 A ATOM 3 C LIG 1 0.350 -0.251 0.113 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -0.094 -1.588 -0.024 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.870 -2.608 -0.057 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.235 -2.330 0.037 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.427 -2.002 -0.134 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.119 -1.677 -1.386 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -3.429 -2.511 -1.513 0.00 0.00 +0.071 C ATOM 10 C LIG 1 -4.114 -2.096 -2.825 0.00 0.00 +0.026 C ATOM 11 N LIG 1 -4.322 -2.351 -0.318 0.00 0.00 -0.297 NA ATOM 12 C LIG 1 -5.536 -3.166 -0.455 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -3.558 -2.727 0.918 0.00 0.00 +0.071 C ATOM 14 C LIG 1 -4.381 -2.538 2.202 0.00 0.00 +0.026 C ATOM 15 C LIG 1 -2.251 -1.895 1.077 0.00 0.00 +0.123 C ENDBRANCH 4 7 BRANCH 1 18 ATOM 16 C LIG 1 6.076 0.572 -0.503 0.00 0.00 +0.037 A ATOM 17 C LIG 1 4.709 0.261 -0.585 0.00 0.00 +0.024 A ATOM 18 C LIG 1 4.128 -0.707 0.255 0.00 0.00 +0.018 A ATOM 19 C LIG 1 4.972 -1.359 1.168 0.00 0.00 +0.131 A ATOM 20 F LIG 1 4.480 -2.291 2.000 0.00 0.00 -0.205 F ATOM 21 C LIG 1 6.334 -1.069 1.249 0.00 0.00 +0.040 A ATOM 22 C LIG 1 6.891 -0.104 0.412 0.00 0.00 +0.016 A BRANCH 16 26 ATOM 23 C LIG 1 8.208 3.445 -1.715 0.00 0.00 +0.128 C ATOM 24 N LIG 1 7.689 2.339 -0.950 0.00 0.00 -0.314 N ATOM 25 H LIG 1 7.873 2.331 0.044 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 6.626 1.600 -1.427 0.00 0.00 +0.244 C ATOM 27 O LIG 1 6.118 1.771 -2.529 0.00 0.00 -0.270 OA ENDBRANCH 16 26 ENDBRANCH 1 18 BRANCH 3 28 ATOM 28 N LIG 1 -0.615 0.781 0.150 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -1.568 0.453 0.087 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.415 2.137 0.256 0.00 0.00 +0.250 C ATOM 31 O LIG 1 0.639 2.752 0.329 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -1.700 2.889 0.242 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -2.534 3.069 1.425 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -3.685 3.762 1.316 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -4.101 4.339 0.013 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -5.148 4.963 -0.098 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -3.243 4.123 -1.036 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -3.519 4.532 -1.923 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -2.067 3.422 -0.933 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -2.069 2.490 2.725 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -2.905 2.798 3.752 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.017 1.135 2.673 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.840 2.930 3.083 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 3 28 TORSDOF 6