REMARK Name = BDB007971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.709 -0.420 0.294 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -1.179 -0.983 1.477 0.00 0.00 -0.285 N ATOM 3 O LIG 1 -1.249 -0.683 -0.785 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.481 0.550 0.342 0.00 0.00 +0.180 C BRANCH 4 8 ATOM 5 C LIG 1 3.617 0.836 -1.567 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.536 -0.210 -1.859 0.00 0.00 +0.027 C ATOM 7 C LIG 1 2.133 -1.008 -0.616 0.00 0.00 +0.085 C ATOM 8 N LIG 1 1.751 -0.177 0.535 0.00 0.00 -0.294 NA ATOM 9 C LIG 1 2.852 0.734 0.878 0.00 0.00 +0.085 C ATOM 10 C LIG 1 3.308 1.623 -0.282 0.00 0.00 +0.027 C BRANCH 5 12 ATOM 11 O LIG 1 5.534 -0.113 -0.447 0.00 0.00 -0.292 OA ATOM 12 C LIG 1 5.003 0.189 -1.515 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 C LIG 1 5.747 -0.096 -2.785 0.00 0.00 +0.018 A ATOM 14 C LIG 1 5.203 0.136 -4.060 0.00 0.00 +0.014 A ATOM 15 C LIG 1 5.946 -0.161 -5.207 0.00 0.00 +0.039 A ATOM 16 C LIG 1 7.228 -0.683 -5.083 0.00 0.00 +0.123 A ATOM 17 F LIG 1 7.928 -0.976 -6.188 0.00 0.00 -0.205 F ATOM 18 C LIG 1 7.787 -0.914 -3.831 0.00 0.00 +0.039 A ATOM 19 C LIG 1 7.046 -0.623 -2.682 0.00 0.00 +0.014 A ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 2 20 ATOM 20 C LIG 1 -0.672 -0.633 2.825 0.00 0.00 +0.221 C BRANCH 20 21 ATOM 21 C LIG 1 -1.337 0.559 3.516 0.00 0.00 +0.405 C ATOM 22 F LIG 1 -2.587 0.271 3.934 0.00 0.00 -0.169 F ATOM 23 F LIG 1 -0.620 0.923 4.606 0.00 0.00 -0.169 F ATOM 24 F LIG 1 -1.407 1.633 2.703 0.00 0.00 -0.169 F ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 2 25 ATOM 25 C LIG 1 -2.326 -1.898 1.397 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 C LIG 1 -3.638 -1.136 1.258 0.00 0.00 +0.127 A ATOM 27 N LIG 1 -3.851 -0.527 0.049 0.00 0.00 -0.309 N ATOM 28 H LIG 1 -3.137 -0.576 -0.680 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 -4.948 0.242 -0.201 0.00 0.00 +0.257 A ATOM 30 O LIG 1 -5.100 0.863 -1.247 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 -5.929 0.295 0.896 0.00 0.00 +0.064 A ATOM 32 C LIG 1 -7.180 1.082 0.683 0.00 0.00 +0.202 C ATOM 33 O LIG 1 -8.133 0.908 1.748 0.00 0.00 -0.375 OA ATOM 34 C LIG 1 -7.522 0.930 3.041 0.00 0.00 +0.166 C ATOM 35 C LIG 1 -6.587 -0.269 3.194 0.00 0.00 +0.084 C ATOM 36 C LIG 1 -5.626 -0.348 2.035 0.00 0.00 +0.056 A ATOM 37 N LIG 1 -4.477 -1.072 2.243 0.00 0.00 -0.237 NA ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 8