REMARK Name = BDB040945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.841 0.318 3.016 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -2.834 -0.022 1.571 0.00 0.00 +0.066 A ATOM 3 C LIG 1 -1.727 -0.147 0.708 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.268 0.009 0.936 0.00 0.00 +0.083 C ATOM 5 C LIG 1 0.495 -0.625 -0.247 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.128 -0.271 -1.624 0.00 0.00 +0.244 C ATOM 7 N LIG 1 -1.526 -0.312 -1.736 0.00 0.00 -0.230 N ATOM 8 O LIG 1 0.612 -0.052 -2.591 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -2.262 -0.388 -0.542 0.00 0.00 +0.137 A ATOM 10 N LIG 1 -3.626 -0.586 -0.342 0.00 0.00 -0.218 N ATOM 11 N LIG 1 -3.986 -0.195 0.915 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 0.005 1.493 1.169 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.774 1.860 2.292 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.087 3.196 2.543 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.638 4.179 1.673 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.939 5.462 1.912 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -0.116 3.849 0.555 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.428 2.512 0.299 0.00 0.00 +0.007 A ENDBRANCH 4 12 BRANCH 10 19 ATOM 19 C LIG 1 -4.585 -1.264 -1.145 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.948 -0.990 -0.963 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.906 -1.663 -1.723 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.511 -2.629 -2.648 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.159 -2.932 -2.806 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.196 -2.258 -2.051 0.00 0.00 +0.028 A ENDBRANCH 10 19 BRANCH 5 25 ATOM 25 N LIG 1 1.924 -0.302 -0.281 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.280 0.042 -1.168 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.788 -0.740 0.693 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.422 -1.396 1.661 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.224 -0.393 0.515 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.187 -1.223 1.105 0.00 0.00 +0.025 A ATOM 31 C LIG 1 6.556 -0.935 0.977 0.00 0.00 +0.056 A ATOM 32 C LIG 1 6.943 0.211 0.266 0.00 0.00 +0.012 A ATOM 33 C LIG 1 5.985 1.048 -0.311 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.627 0.750 -0.185 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 7.583 -1.828 1.628 0.00 0.00 +0.417 C ATOM 36 F LIG 1 7.271 -3.151 1.535 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.826 -1.702 1.083 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.729 -1.567 2.956 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 5 25 BRANCH 7 39 ATOM 39 C LIG 1 -2.093 0.013 -3.036 0.00 0.00 +0.273 C BRANCH 39 40 ATOM 40 O LIG 1 -3.155 0.936 -2.869 0.00 0.00 -0.377 OA ATOM 41 H LIG 1 -3.577 1.035 -3.738 0.00 0.00 +0.211 HD ENDBRANCH 39 40 ENDBRANCH 7 39 TORSDOF 7