REMARK Name = BDB030816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.107 3.147 1.266 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.738 2.004 0.759 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.882 2.054 -0.069 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.462 0.818 -0.678 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -1.664 -0.330 -0.641 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -0.693 -0.144 -0.411 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -2.099 -1.640 -0.134 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -3.537 -2.023 -0.520 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -4.460 -1.613 0.386 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -3.631 -3.386 -0.560 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -3.888 -1.471 -1.895 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -4.366 -0.130 -1.889 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -3.671 0.900 -1.284 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -4.377 2.230 -1.405 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -3.713 3.372 -0.984 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -4.371 4.656 -1.180 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -5.504 2.268 -1.908 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -2.481 3.302 -0.283 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -1.877 4.455 0.248 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.705 4.377 1.006 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -1.701 -1.742 1.323 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -2.473 -2.527 2.356 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -2.447 -1.023 2.420 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 1.038 3.085 2.084 0.00 0.00 -0.298 N ATOM 25 H LIG 1 1.430 3.997 2.300 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 2.960 0.100 1.323 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.040 1.075 1.242 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 2.045 2.085 2.140 0.00 0.00 +0.147 A ATOM 29 C LIG 1 2.993 2.131 3.149 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 3.074 3.391 4.315 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 3.899 1.100 3.169 0.00 0.00 +0.137 A ATOM 32 N LIG 1 3.898 0.085 2.281 0.00 0.00 -0.221 NA BRANCH 26 41 ATOM 33 C LIG 1 1.698 -1.325 -3.189 0.00 0.00 +0.015 C ATOM 34 C LIG 1 2.120 -1.743 -1.782 0.00 0.00 +0.073 C ATOM 35 C LIG 1 3.329 -2.668 -1.811 0.00 0.00 +0.257 C ATOM 36 F LIG 1 4.354 -2.059 -2.463 0.00 0.00 -0.205 F ATOM 37 F LIG 1 3.022 -3.779 -2.531 0.00 0.00 -0.205 F ATOM 38 C LIG 1 3.781 -3.084 -0.418 0.00 0.00 +0.073 C ATOM 39 C LIG 1 5.013 -3.986 -0.479 0.00 0.00 +0.015 C ATOM 40 C LIG 1 4.064 -1.835 0.417 0.00 0.00 +0.117 C ATOM 41 N LIG 1 2.892 -0.954 0.400 0.00 0.00 -0.299 N ATOM 42 C LIG 1 2.450 -0.519 -0.930 0.00 0.00 +0.117 C ENDBRANCH 26 41 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 4