REMARK Name = BDB022559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.132 0.733 0.230 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.032 0.427 -1.150 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.771 0.330 -1.769 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.420 0.397 -1.035 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.316 0.593 0.344 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.930 0.764 0.960 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.650 3.859 3.008 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.347 2.780 2.312 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.893 1.449 2.771 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.485 1.024 2.287 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.366 1.128 0.812 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.765 2.476 0.318 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.165 2.872 0.847 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.729 0.242 -1.688 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.109 1.040 -2.777 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.273 1.976 -3.253 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.350 0.896 -3.392 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.249 -0.059 -2.924 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.913 -0.874 -1.833 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.648 -0.723 -1.235 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 4.872 -1.938 -1.339 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.243 -1.437 -1.104 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 7.191 -2.544 -1.278 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 6.393 -0.817 0.230 0.00 0.00 +0.084 C ATOM 25 C LIG 1 5.541 0.424 0.528 0.00 0.00 +0.178 C ATOM 26 O LIG 1 6.189 1.132 1.600 0.00 0.00 -0.378 OA ATOM 27 C LIG 1 7.533 0.650 1.700 0.00 0.00 +0.161 C ATOM 28 C LIG 1 7.777 -0.236 0.496 0.00 0.00 +0.049 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 29 ATOM 29 N LIG 1 -3.129 0.222 -2.011 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.995 0.470 -2.984 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -4.354 -0.339 -1.801 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -5.235 -0.187 -2.650 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.612 -1.227 -0.632 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.851 -2.433 -0.308 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.207 -3.164 0.769 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.374 -2.781 1.599 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.668 -3.408 2.607 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -6.096 -1.710 1.143 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -6.919 -1.463 1.680 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -5.731 -0.950 0.059 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.770 -2.924 -1.220 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.973 -2.619 -2.526 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.659 -4.282 -1.172 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.549 -2.448 -0.875 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 8