REMARK Name = BDB004711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.207 2.373 0.198 0.00 0.00 +0.064 A ATOM 2 C LIG 1 -1.850 2.718 0.368 0.00 0.00 +0.088 A ATOM 3 C LIG 1 -0.916 1.669 0.370 0.00 0.00 +0.043 A ATOM 4 C LIG 1 0.439 2.029 0.528 0.00 0.00 +0.130 A ATOM 5 N LIG 1 0.826 3.299 0.713 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -0.133 4.221 0.709 0.00 0.00 +0.223 A ATOM 7 C LIG 1 -1.350 0.325 0.235 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -2.695 -0.005 0.070 0.00 0.00 +0.035 A ATOM 9 N LIG 1 -1.440 3.995 0.533 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -3.619 1.029 0.050 0.00 0.00 +0.038 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 -3.962 4.714 0.121 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -4.700 5.398 0.207 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -2.997 5.003 0.247 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 -4.302 3.394 0.175 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -5.485 3.074 0.204 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 8 16 ATOM 16 N LIG 1 -3.011 -1.376 -0.049 0.00 0.00 -0.279 N ATOM 17 H LIG 1 -2.231 -2.013 0.031 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -4.255 -1.946 -0.296 0.00 0.00 +0.286 C ATOM 19 O LIG 1 -5.276 -1.298 -0.500 0.00 0.00 -0.266 OA BRANCH 18 20 ATOM 20 C LIG 1 -4.249 -3.397 -0.314 0.00 0.00 +0.222 A ATOM 21 O LIG 1 -5.417 -4.021 -0.658 0.00 0.00 -0.350 OA ATOM 22 N LIG 1 -5.243 -5.395 -0.629 0.00 0.00 -0.086 NA ATOM 23 C LIG 1 -3.977 -5.583 -0.260 0.00 0.00 +0.157 A ATOM 24 C LIG 1 -3.304 -4.367 -0.048 0.00 0.00 +0.077 A ENDBRANCH 18 20 ENDBRANCH 8 16 BRANCH 4 25 ATOM 25 N LIG 1 1.429 1.021 0.504 0.00 0.00 -0.324 N ATOM 26 H LIG 1 1.359 0.521 -0.378 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 2.790 1.498 0.720 0.00 0.00 +0.138 C BRANCH 27 28 ATOM 28 C LIG 1 3.723 0.306 0.681 0.00 0.00 -0.030 A ATOM 29 C LIG 1 4.506 0.039 -0.453 0.00 0.00 +0.019 A ATOM 30 C LIG 1 5.363 -1.080 -0.506 0.00 0.00 +0.073 A ATOM 31 C LIG 1 5.417 -1.934 0.602 0.00 0.00 +0.053 A ATOM 32 CL LIG 1 6.430 -3.332 0.633 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 4.636 -1.680 1.732 0.00 0.00 +0.021 A ATOM 34 C LIG 1 3.792 -0.570 1.771 0.00 0.00 +0.006 A BRANCH 30 35 ATOM 35 C LIG 1 6.191 -1.337 -1.737 0.00 0.00 +0.419 C ATOM 36 F LIG 1 6.003 -0.395 -2.708 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.902 -2.526 -2.334 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.529 -1.338 -1.494 0.00 0.00 -0.166 F ENDBRANCH 30 35 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 4 25 TORSDOF 7