REMARK Name = BDB022577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.882 0.413 0.425 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.923 -0.997 0.300 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.270 -1.718 0.422 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.477 -1.054 0.658 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.525 0.343 0.786 0.00 0.00 -0.013 A ATOM 6 C LIG 1 0.327 1.068 0.666 0.00 0.00 +0.033 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.801 1.030 1.032 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.018 1.783 2.194 0.00 0.00 +0.131 A ATOM 9 F LIG 1 2.057 1.878 3.127 0.00 0.00 -0.205 F ATOM 10 C LIG 1 4.227 2.433 2.429 0.00 0.00 +0.039 A ATOM 11 C LIG 1 5.254 2.342 1.492 0.00 0.00 +0.008 A ATOM 12 C LIG 1 5.077 1.599 0.316 0.00 0.00 -0.033 A ATOM 13 C LIG 1 3.849 0.949 0.098 0.00 0.00 +0.016 A BRANCH 12 14 ATOM 14 C LIG 1 6.190 1.509 -0.708 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 N LIG 1 7.404 0.863 -0.185 0.00 0.00 -0.294 NA ATOM 16 C LIG 1 7.158 -0.554 0.173 0.00 0.00 +0.113 C ATOM 17 C LIG 1 8.447 -1.387 0.133 0.00 0.00 +0.175 C ATOM 18 O LIG 1 9.011 -1.464 -1.184 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 8.747 -0.298 -1.977 0.00 0.00 +0.175 C ATOM 20 C LIG 1 8.531 0.970 -1.137 0.00 0.00 +0.113 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 5 7 BRANCH 2 21 ATOM 21 N LIG 1 -2.184 -1.616 0.085 0.00 0.00 -0.326 N ATOM 22 C LIG 1 -2.209 -2.545 -1.066 0.00 0.00 +0.120 C ATOM 23 C LIG 1 -3.647 -3.086 -1.260 0.00 0.00 +0.103 C ATOM 24 N LIG 1 -4.232 -3.740 -0.065 0.00 0.00 -0.291 NA ATOM 25 C LIG 1 -4.113 -2.817 1.093 0.00 0.00 +0.103 C ATOM 26 C LIG 1 -2.697 -2.231 1.333 0.00 0.00 +0.120 C BRANCH 24 27 ATOM 27 C LIG 1 -3.625 -5.064 0.242 0.00 0.00 +0.198 C BRANCH 27 28 ATOM 28 C LIG 1 -3.648 -6.163 -0.842 0.00 0.00 +0.402 C ATOM 29 F LIG 1 -3.253 -7.347 -0.316 0.00 0.00 -0.169 F ATOM 30 F LIG 1 -2.793 -5.873 -1.851 0.00 0.00 -0.169 F ATOM 31 F LIG 1 -4.876 -6.340 -1.370 0.00 0.00 -0.169 F ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 2 21 BRANCH 1 33 ATOM 32 C LIG 1 -2.407 2.410 0.359 0.00 0.00 +0.248 C ATOM 33 N LIG 1 -2.123 1.067 0.271 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -2.874 0.401 0.113 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -1.623 3.308 0.640 0.00 0.00 -0.270 OA BRANCH 32 43 ATOM 36 C LIG 1 -6.855 1.635 -1.926 0.00 0.00 +0.047 C ATOM 37 C LIG 1 -5.976 2.406 -0.989 0.00 0.00 -0.014 A ATOM 38 C LIG 1 -6.497 3.494 -0.279 0.00 0.00 +0.129 A ATOM 39 F LIG 1 -7.785 3.828 -0.451 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -5.708 4.245 0.598 0.00 0.00 -0.014 A ATOM 41 C LIG 1 -6.301 5.396 1.352 0.00 0.00 +0.047 C ATOM 42 C LIG 1 -4.373 3.869 0.793 0.00 0.00 +0.019 A ATOM 43 C LIG 1 -3.836 2.767 0.111 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -4.636 2.046 -0.789 0.00 0.00 +0.019 A ENDBRANCH 32 43 ENDBRANCH 1 33 TORSDOF 8