REMARK Name = BDB051933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.463 -2.542 -0.172 0.00 0.00 +0.036 C ATOM 2 C LIG 1 -2.647 -3.562 -0.099 0.00 0.00 +0.103 C ATOM 3 N LIG 1 -2.000 -4.861 -0.310 0.00 0.00 -0.304 NA ATOM 4 H LIG 1 -1.233 -4.976 0.350 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 -1.527 -4.657 -1.706 0.00 0.00 +0.072 C ATOM 6 C LIG 1 -2.549 -5.358 -2.568 0.00 0.00 +0.100 C ATOM 7 N LIG 1 -3.905 -4.788 -2.155 0.00 0.00 -0.313 NA ATOM 8 H LIG 1 -4.450 -4.554 -2.980 0.00 0.00 +0.122 HD ATOM 9 C LIG 1 -0.093 -4.197 -1.597 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -3.814 -3.562 -1.227 0.00 0.00 +0.104 C ATOM 11 C LIG 1 -0.242 -2.864 -0.737 0.00 0.00 -0.029 C ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.986 -2.051 -0.626 0.00 0.00 -0.021 A ATOM 13 C LIG 1 1.675 -1.629 -1.770 0.00 0.00 +0.008 A ATOM 14 C LIG 1 2.844 -0.867 -1.664 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.356 -0.523 -0.410 0.00 0.00 -0.047 A ATOM 16 C LIG 1 2.687 -0.969 0.735 0.00 0.00 +0.004 A ATOM 17 C LIG 1 1.517 -1.726 0.626 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 C LIG 1 4.608 0.311 -0.291 0.00 0.00 +0.038 C BRANCH 18 19 ATOM 19 C LIG 1 4.311 1.714 0.246 0.00 0.00 +0.046 C BRANCH 19 20 ATOM 20 C LIG 1 5.545 2.615 0.220 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 O LIG 1 6.566 2.019 1.020 0.00 0.00 -0.488 OA BRANCH 21 22 ATOM 22 C LIG 1 7.836 2.521 0.899 0.00 0.00 +0.177 A ATOM 23 C LIG 1 8.886 1.683 1.306 0.00 0.00 +0.120 A ATOM 24 CL LIG 1 8.578 0.083 1.892 0.00 0.00 -0.077 Cl ATOM 25 C LIG 1 10.210 2.127 1.226 0.00 0.00 +0.145 A ATOM 26 F LIG 1 11.223 1.331 1.601 0.00 0.00 -0.204 F ATOM 27 C LIG 1 10.511 3.400 0.756 0.00 0.00 +0.043 A ATOM 28 C LIG 1 9.478 4.243 0.357 0.00 0.00 +0.045 A ATOM 29 C LIG 1 8.156 3.803 0.431 0.00 0.00 +0.166 A ATOM 30 F LIG 1 7.202 4.665 0.053 0.00 0.00 -0.202 F ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 BRANCH 1 32 ATOM 31 N LIG 1 -2.135 -0.177 0.074 0.00 0.00 -0.290 N ATOM 32 C LIG 1 -1.664 -1.338 0.680 0.00 0.00 +0.245 C ATOM 33 O LIG 1 -1.438 -1.441 1.886 0.00 0.00 -0.270 OA BRANCH 31 34 ATOM 34 C LIG 1 -2.679 -0.117 -1.263 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -2.385 1.036 -2.194 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -1.847 -0.322 -2.502 0.00 0.00 +0.024 C ENDBRANCH 31 34 BRANCH 31 37 ATOM 37 C LIG 1 -2.405 0.974 0.948 0.00 0.00 +0.143 C BRANCH 37 41 ATOM 38 C LIG 1 -6.010 2.296 1.398 0.00 0.00 +0.123 A ATOM 39 C LIG 1 -4.659 2.238 0.983 0.00 0.00 -0.004 A ATOM 40 C LIG 1 -4.064 3.380 0.197 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -3.871 1.112 1.334 0.00 0.00 -0.024 A ATOM 42 C LIG 1 -4.455 0.088 2.105 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -5.790 0.151 2.495 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -6.567 1.246 2.135 0.00 0.00 +0.046 A BRANCH 38 46 ATOM 45 C LIG 1 -7.831 3.758 1.837 0.00 0.00 +0.277 C ATOM 46 O LIG 1 -6.731 3.396 1.006 0.00 0.00 -0.495 OA ENDBRANCH 38 46 ENDBRANCH 37 41 ENDBRANCH 31 37 ENDBRANCH 1 32 TORSDOF 11