REMARK Name = BDB022421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.243 1.532 -1.358 0.00 0.00 -0.035 A ATOM 2 C LIG 1 -0.941 1.202 -0.928 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.077 2.167 -0.816 0.00 0.00 -0.018 A ATOM 4 C LIG 1 -0.231 3.492 -1.153 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -1.509 3.838 -1.593 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.503 2.865 -1.699 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.425 1.796 -0.360 0.00 0.00 -0.015 A ATOM 8 C LIG 1 2.151 0.781 -0.999 0.00 0.00 +0.048 A ATOM 9 C LIG 1 3.427 0.444 -0.554 0.00 0.00 +0.145 A ATOM 10 F LIG 1 4.095 -0.533 -1.190 0.00 0.00 -0.204 F ATOM 11 C LIG 1 4.028 1.094 0.530 0.00 0.00 +0.069 A ATOM 12 C LIG 1 3.313 2.102 1.173 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.028 2.447 0.730 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 N LIG 1 5.323 0.671 0.899 0.00 0.00 -0.280 N ATOM 15 H LIG 1 5.706 -0.071 0.324 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 6.121 1.188 1.890 0.00 0.00 +0.241 C ATOM 17 O LIG 1 5.887 2.153 2.607 0.00 0.00 -0.271 OA BRANCH 16 18 ATOM 18 C LIG 1 7.438 0.510 2.027 0.00 0.00 +0.064 C ATOM 19 C LIG 1 7.641 -0.805 1.845 0.00 0.00 -0.007 C BRANCH 19 20 ATOM 20 C LIG 1 8.973 -1.474 2.020 0.00 0.00 +0.111 C BRANCH 20 21 ATOM 21 N LIG 1 9.353 -2.219 0.812 0.00 0.00 -0.305 NA ATOM 22 C LIG 1 9.750 -1.317 -0.274 0.00 0.00 +0.104 C ATOM 23 C LIG 1 10.456 -3.135 1.116 0.00 0.00 +0.104 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 18 ENDBRANCH 11 14 ENDBRANCH 3 7 BRANCH 1 24 ATOM 24 C LIG 1 -3.287 0.426 -1.479 0.00 0.00 +0.105 C BRANCH 24 25 ATOM 25 C LIG 1 -4.695 0.740 -0.925 0.00 0.00 +0.226 C ATOM 26 N LIG 1 -5.380 -0.425 -0.599 0.00 0.00 -0.268 N ATOM 27 H LIG 1 -4.913 -1.313 -0.697 0.00 0.00 +0.156 HD ATOM 28 O LIG 1 -5.128 1.882 -0.824 0.00 0.00 -0.275 OA BRANCH 26 29 ATOM 29 C LIG 1 -6.672 -0.486 -0.120 0.00 0.00 +0.147 A ATOM 30 N LIG 1 -7.480 0.555 0.078 0.00 0.00 -0.158 NA ATOM 31 N LIG 1 -8.617 0.023 0.545 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -9.385 0.646 0.770 0.00 0.00 +0.189 HD ATOM 33 C LIG 1 -8.567 -1.332 0.653 0.00 0.00 +0.041 A ATOM 34 C LIG 1 -7.319 -1.703 0.222 0.00 0.00 +0.068 A BRANCH 33 35 ATOM 35 C LIG 1 -9.702 -2.258 1.137 0.00 0.00 +0.037 C ATOM 36 C LIG 1 -10.333 -1.998 2.478 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -9.442 -3.190 2.290 0.00 0.00 +0.010 C ENDBRANCH 33 35 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 39 ATOM 38 C LIG 1 -3.944 0.759 -3.960 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -3.359 -0.168 -2.902 0.00 0.00 +0.014 C ENDBRANCH 24 39 ENDBRANCH 1 24 TORSDOF 10