REMARK Name = BDB022549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.263 1.251 0.898 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.822 0.071 0.254 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.472 -0.407 0.469 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.352 0.274 1.327 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.913 1.448 1.956 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.380 1.933 1.744 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.880 3.959 0.588 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.832 3.518 1.510 0.00 0.00 -0.297 NA ATOM 9 C LIG 1 -4.853 2.025 1.657 0.00 0.00 +0.099 C ATOM 10 C LIG 1 -3.436 1.433 1.887 0.00 0.00 +0.126 C ATOM 11 N LIG 1 -2.599 1.679 0.680 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -2.719 3.052 0.134 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.501 4.000 1.072 0.00 0.00 +0.103 C BRANCH 9 14 ATOM 14 C LIG 1 -5.771 1.653 2.837 0.00 0.00 +0.176 C BRANCH 14 15 ATOM 15 O LIG 1 -5.412 2.406 3.994 0.00 0.00 -0.393 OA ATOM 16 H LIG 1 -5.260 3.313 3.658 0.00 0.00 +0.209 HD ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 C LIG 1 2.705 -0.235 1.565 0.00 0.00 +0.018 A ATOM 18 C LIG 1 2.994 -1.031 2.680 0.00 0.00 +0.131 A ATOM 19 F LIG 1 2.023 -1.344 3.557 0.00 0.00 -0.205 F ATOM 20 C LIG 1 4.279 -1.509 2.920 0.00 0.00 +0.039 A ATOM 21 C LIG 1 5.311 -1.188 2.039 0.00 0.00 +0.008 A ATOM 22 C LIG 1 5.059 -0.397 0.908 0.00 0.00 -0.033 A ATOM 23 C LIG 1 3.754 0.073 0.681 0.00 0.00 +0.016 A BRANCH 22 24 ATOM 24 C LIG 1 6.190 -0.021 -0.030 0.00 0.00 +0.119 C BRANCH 24 25 ATOM 25 N LIG 1 6.911 -1.180 -0.571 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 8.153 -0.777 -1.267 0.00 0.00 +0.113 C ATOM 27 C LIG 1 8.013 -0.739 -2.797 0.00 0.00 +0.175 C ATOM 28 O LIG 1 7.647 -2.006 -3.359 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 6.874 -2.820 -2.461 0.00 0.00 +0.175 C ATOM 30 C LIG 1 6.049 -1.991 -1.464 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -1.770 -0.553 -0.587 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.655 -0.048 -0.587 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.612 -1.671 -1.368 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.600 -2.340 -1.532 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.854 -2.022 -2.115 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -4.066 -2.532 -1.485 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -5.133 -2.830 -2.255 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -5.083 -2.639 -3.724 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -6.053 -2.883 -4.429 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -3.890 -2.180 -4.223 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -3.845 -2.072 -5.232 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -2.797 -1.881 -3.448 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -4.079 -2.748 -0.004 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -2.982 -3.402 0.446 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.155 -1.569 0.659 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.156 -3.475 0.400 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 9