REMARK Name = BDB022581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.776 1.214 -1.069 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.286 -0.095 -0.844 0.00 0.00 +0.091 A ATOM 3 C LIG 1 0.064 -0.379 -1.089 0.00 0.00 +0.154 A ATOM 4 F LIG 1 0.519 -1.637 -1.000 0.00 0.00 -0.203 F ATOM 5 C LIG 1 0.965 0.619 -1.509 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.462 1.918 -1.697 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.889 2.210 -1.492 0.00 0.00 +0.026 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.523 4.913 -0.222 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.331 3.514 -0.596 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -4.826 2.704 0.535 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.350 2.265 0.411 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -3.150 1.471 -0.828 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -3.897 1.982 -2.007 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.455 3.406 -1.783 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 5 15 ATOM 15 C LIG 1 2.394 0.321 -1.744 0.00 0.00 +0.020 A ATOM 16 C LIG 1 3.067 0.766 -2.892 0.00 0.00 +0.131 A ATOM 17 F LIG 1 2.413 1.475 -3.828 0.00 0.00 -0.205 F ATOM 18 C LIG 1 4.415 0.491 -3.111 0.00 0.00 +0.039 A ATOM 19 C LIG 1 5.131 -0.250 -2.174 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.503 -0.715 -1.012 0.00 0.00 -0.033 A ATOM 21 C LIG 1 3.140 -0.426 -0.811 0.00 0.00 +0.016 A BRANCH 20 22 ATOM 22 C LIG 1 5.266 -1.549 -0.002 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 6.503 -0.902 0.461 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 7.374 -1.890 1.135 0.00 0.00 +0.113 C ATOM 25 C LIG 1 8.372 -1.215 2.087 0.00 0.00 +0.175 C ATOM 26 O LIG 1 7.724 -0.540 3.175 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 6.413 -0.066 2.841 0.00 0.00 +0.175 C ATOM 28 C LIG 1 6.248 0.256 1.347 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 5 15 BRANCH 2 29 ATOM 29 N LIG 1 -2.265 -1.020 -0.409 0.00 0.00 -0.278 N ATOM 30 H LIG 1 -3.197 -0.608 -0.418 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.093 -2.271 0.122 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -1.058 -2.852 0.407 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.396 -2.938 0.392 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.136 -2.774 1.636 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -5.303 -3.429 1.796 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.834 -4.305 0.722 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.897 -4.896 0.855 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -5.062 -4.395 -0.410 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.415 -5.007 -1.138 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.869 -3.737 -0.578 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.566 -1.883 2.695 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -4.348 -1.843 3.807 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.337 -2.271 3.104 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.465 -0.600 2.263 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7