REMARK Name = BDB011784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.260 0.650 -1.330 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.162 0.609 -1.823 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.495 1.470 -2.649 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.064 -0.344 -1.347 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.745 -1.642 -0.726 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.540 -2.193 -0.421 0.00 0.00 +0.059 A ATOM 7 C LIG 1 0.615 -3.462 0.229 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -0.503 -4.199 0.583 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -1.744 -3.707 0.272 0.00 0.00 +0.022 A ATOM 10 CL LIG 1 -0.342 -5.725 1.353 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 1.831 -1.662 -0.782 0.00 0.00 -0.263 N ATOM 12 C LIG 1 2.939 -1.857 0.074 0.00 0.00 +0.251 C ATOM 13 O LIG 1 2.842 -2.027 1.288 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -1.845 -2.470 -0.374 0.00 0.00 +0.027 A ATOM 15 C LIG 1 1.919 -0.630 -1.796 0.00 0.00 +0.145 C ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 4.303 -1.875 -0.518 0.00 0.00 +0.037 A ATOM 17 C LIG 1 5.354 -1.265 0.179 0.00 0.00 +0.016 A ATOM 18 C LIG 1 6.646 -1.296 -0.347 0.00 0.00 +0.039 A ATOM 19 C LIG 1 6.881 -1.952 -1.551 0.00 0.00 +0.123 A ATOM 20 F LIG 1 8.122 -1.985 -2.053 0.00 0.00 -0.205 F ATOM 21 C LIG 1 5.849 -2.582 -2.240 0.00 0.00 +0.039 A ATOM 22 C LIG 1 4.554 -2.552 -1.721 0.00 0.00 +0.016 A ENDBRANCH 12 16 BRANCH 1 24 ATOM 23 C LIG 1 2.533 1.385 0.647 0.00 0.00 +0.230 C ATOM 24 N LIG 1 1.350 0.931 0.104 0.00 0.00 -0.301 N ATOM 25 H LIG 1 0.720 0.424 0.716 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 3.506 1.642 -0.064 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 2.586 1.458 2.198 0.00 0.00 +0.137 C ATOM 28 C LIG 1 1.320 2.035 2.829 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 3.772 3.611 2.452 0.00 0.00 +0.101 C ATOM 30 N LIG 1 3.819 2.164 2.634 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 4.581 1.806 2.051 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 4 32 ATOM 32 C LIG 1 -2.487 -0.008 -1.677 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 -3.412 0.331 -0.501 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -3.125 1.354 0.457 0.00 0.00 -0.010 A ATOM 35 C LIG 1 -3.962 1.485 1.601 0.00 0.00 -0.016 A ATOM 36 C LIG 1 -3.682 2.441 2.592 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -2.610 3.314 2.450 0.00 0.00 +0.018 A ATOM 38 C LIG 1 -1.818 3.260 1.316 0.00 0.00 +0.016 A ATOM 39 BR LIG 1 -2.252 4.598 3.788 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 -5.090 0.672 1.744 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -5.441 -0.231 0.750 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -2.076 2.294 0.338 0.00 0.00 +0.010 A ATOM 43 C LIG 1 -4.637 -0.363 -0.378 0.00 0.00 +0.126 A BRANCH 43 44 ATOM 44 O LIG 1 -5.004 -1.270 -1.342 0.00 0.00 -0.483 OA BRANCH 44 45 ATOM 45 C LIG 1 -6.177 -0.858 -2.075 0.00 0.00 +0.342 C BRANCH 45 46 ATOM 46 C LIG 1 -5.836 -0.033 -3.307 0.00 0.00 +0.424 C ATOM 47 F LIG 1 -5.308 1.166 -2.980 0.00 0.00 -0.167 F ATOM 48 F LIG 1 -4.949 -0.673 -4.101 0.00 0.00 -0.167 F ATOM 49 F LIG 1 -6.947 0.200 -4.044 0.00 0.00 -0.167 F ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 9