REMARK Name = BDB011990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.459 1.566 0.702 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.790 1.202 0.082 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.749 1.975 0.216 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.905 -0.023 -0.576 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.827 -0.974 -0.823 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.301 -1.246 0.009 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.081 -2.391 -0.296 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.900 -3.151 -1.448 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.087 -2.792 -2.336 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.695 -0.501 1.181 0.00 0.00 -0.263 N ATOM 11 C LIG 1 1.958 -0.551 1.803 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.105 -0.402 3.017 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -0.931 -1.729 -2.019 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.206 0.484 1.738 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.198 -0.647 0.981 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.320 0.016 -0.244 0.00 0.00 +0.013 A ATOM 17 C LIG 1 4.510 -0.075 -0.975 0.00 0.00 +0.010 A ATOM 18 C LIG 1 5.602 -0.814 -0.490 0.00 0.00 +0.020 A ATOM 19 C LIG 1 5.474 -1.448 0.761 0.00 0.00 +0.010 A ATOM 20 C LIG 1 4.287 -1.359 1.492 0.00 0.00 +0.013 A BRANCH 18 21 ATOM 21 C LIG 1 6.914 -0.913 -1.268 0.00 0.00 +0.290 C BRANCH 21 22 ATOM 22 C LIG 1 8.046 -0.044 -0.604 0.00 0.00 +0.449 C ATOM 23 F LIG 1 9.154 -0.042 -1.394 0.00 0.00 -0.165 F ATOM 24 F LIG 1 8.418 -0.507 0.612 0.00 0.00 -0.165 F ATOM 25 F LIG 1 7.675 1.251 -0.458 0.00 0.00 -0.165 F ENDBRANCH 21 22 BRANCH 21 26 ATOM 26 O LIG 1 7.282 -2.294 -1.361 0.00 0.00 -0.355 OA ATOM 27 H LIG 1 6.445 -2.782 -1.451 0.00 0.00 +0.213 HD ENDBRANCH 21 26 BRANCH 21 28 ATOM 28 O LIG 1 6.694 -0.532 -2.633 0.00 0.00 -0.355 OA ATOM 29 H LIG 1 7.584 -0.393 -3.005 0.00 0.00 +0.213 HD ENDBRANCH 21 28 ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 31 ATOM 30 C LIG 1 -0.071 4.001 0.619 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -0.559 2.901 1.300 0.00 0.00 -0.301 N ATOM 32 H LIG 1 -1.384 3.064 1.866 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 0.625 3.908 -0.392 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -0.510 5.361 1.211 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -1.763 5.812 0.461 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 0.330 7.641 1.562 0.00 0.00 +0.101 C ATOM 37 N LIG 1 0.629 6.292 1.121 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 0.971 6.295 0.157 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 1 31 BRANCH 4 39 ATOM 39 C LIG 1 -3.266 -0.321 -1.110 0.00 0.00 +0.153 C BRANCH 39 40 ATOM 40 C LIG 1 -3.843 -1.689 -0.735 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -4.050 -2.062 0.633 0.00 0.00 -0.010 A ATOM 42 C LIG 1 -4.488 -3.378 0.926 0.00 0.00 -0.016 A ATOM 43 C LIG 1 -4.665 -3.796 2.256 0.00 0.00 +0.023 A ATOM 44 C LIG 1 -4.440 -2.917 3.310 0.00 0.00 +0.018 A ATOM 45 C LIG 1 -4.051 -1.612 3.055 0.00 0.00 +0.016 A ATOM 46 BR LIG 1 -4.689 -3.496 5.091 0.00 0.00 -0.050 Br ATOM 47 C LIG 1 -4.763 -4.269 -0.115 0.00 0.00 +0.012 A ATOM 48 C LIG 1 -4.641 -3.876 -1.445 0.00 0.00 +0.046 A ATOM 49 C LIG 1 -3.867 -1.193 1.734 0.00 0.00 +0.010 A ATOM 50 C LIG 1 -4.201 -2.593 -1.765 0.00 0.00 +0.125 A BRANCH 50 51 ATOM 51 O LIG 1 -4.084 -2.129 -3.051 0.00 0.00 -0.495 OA ATOM 52 C LIG 1 -4.539 -2.970 -4.105 0.00 0.00 +0.277 C ENDBRANCH 50 51 ENDBRANCH 39 40 ENDBRANCH 4 39 TORSDOF 11