REMARK Name = BDB044821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.103 -0.636 -1.874 0.00 0.00 +0.093 A ATOM 2 C LIG 1 0.798 -1.162 -0.895 0.00 0.00 +0.027 A ATOM 3 C LIG 1 2.016 -1.269 -1.555 0.00 0.00 +0.067 A ATOM 4 C LIG 1 3.179 -1.760 -0.949 0.00 0.00 +0.031 A ATOM 5 C LIG 1 3.131 -2.139 0.406 0.00 0.00 -0.041 A ATOM 6 C LIG 1 1.903 -2.035 1.080 0.00 0.00 +0.005 A ATOM 7 N LIG 1 1.784 -0.801 -2.817 0.00 0.00 -0.276 N ATOM 8 H LIG 1 2.450 -0.722 -3.576 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 0.743 -1.548 0.457 0.00 0.00 +0.012 A ATOM 10 N LIG 1 0.525 -0.394 -3.034 0.00 0.00 -0.173 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.363 -2.675 1.097 0.00 0.00 +0.040 C ATOM 12 C LIG 1 5.609 -1.837 1.301 0.00 0.00 +0.081 C ATOM 13 C LIG 1 5.798 -0.413 0.861 0.00 0.00 -0.007 A ATOM 14 C LIG 1 7.126 -0.271 0.434 0.00 0.00 +0.038 A ATOM 15 C LIG 1 7.648 0.913 -0.042 0.00 0.00 +0.027 A ATOM 16 C LIG 1 6.795 2.020 -0.087 0.00 0.00 +0.048 A ATOM 17 C LIG 1 5.461 1.920 0.353 0.00 0.00 +0.127 A ATOM 18 N LIG 1 7.796 -1.487 0.578 0.00 0.00 -0.284 N ATOM 19 H LIG 1 8.765 -1.657 0.355 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.963 0.695 0.823 0.00 0.00 +0.052 A ATOM 21 C LIG 1 6.969 -2.466 1.099 0.00 0.00 +0.228 C ATOM 22 O LIG 1 7.258 -3.623 1.355 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 4.750 -2.191 2.481 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 4.544 2.935 0.349 0.00 0.00 -0.434 OA BRANCH 24 25 ATOM 25 C LIG 1 5.050 4.251 0.209 0.00 0.00 +0.541 C ATOM 26 F LIG 1 4.020 5.108 0.425 0.00 0.00 -0.166 F ATOM 27 F LIG 1 5.450 4.442 -1.072 0.00 0.00 -0.166 F ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 29 ATOM 28 C LIG 1 -2.371 -0.997 -0.936 0.00 0.00 +0.010 C ATOM 29 C LIG 1 -1.497 -0.341 -1.717 0.00 0.00 +0.031 C BRANCH 28 33 ATOM 30 C LIG 1 -6.548 -0.072 -0.561 0.00 0.00 -0.033 A ATOM 31 C LIG 1 -5.788 -0.466 0.549 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.427 -0.757 0.414 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -3.796 -0.654 -0.831 0.00 0.00 -0.025 A ATOM 34 C LIG 1 -4.560 -0.282 -1.945 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -5.921 0.010 -1.811 0.00 0.00 +0.005 A BRANCH 30 36 ATOM 36 C LIG 1 -8.026 0.226 -0.416 0.00 0.00 +0.119 C BRANCH 36 38 ATOM 37 C LIG 1 -9.764 1.306 0.850 0.00 0.00 +0.104 C ATOM 38 N LIG 1 -8.324 1.257 0.595 0.00 0.00 -0.304 NA ATOM 39 C LIG 1 -7.848 2.576 0.169 0.00 0.00 +0.104 C ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 28 33 ENDBRANCH 1 29 TORSDOF 7