REMARK Name = BDB040129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.732 1.299 -0.664 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.629 2.530 0.027 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.402 2.996 0.535 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.285 2.190 0.341 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.128 2.389 0.785 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.806 1.182 0.329 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.069 0.344 -0.367 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.106 -0.726 -0.920 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.389 0.986 -0.343 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.584 0.521 -0.862 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.177 0.931 0.619 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.806 -0.269 0.243 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.155 -0.591 0.547 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.853 0.391 1.278 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.266 1.602 1.648 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.940 1.869 1.320 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.812 -2.019 0.129 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -4.455 -3.203 1.062 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.277 -4.084 -0.078 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.130 -2.920 -0.940 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.335 -1.989 -0.116 0.00 0.00 +0.249 C ATOM 22 F LIG 1 -6.929 -1.682 1.076 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.768 -1.057 -1.200 0.00 0.00 +0.173 A ATOM 24 N LIG 1 -8.008 -0.438 -1.318 0.00 0.00 -0.283 N ATOM 25 C LIG 1 -7.836 0.435 -2.369 0.00 0.00 +0.230 A ATOM 26 N LIG 1 -6.647 0.304 -2.901 0.00 0.00 -0.137 NA ATOM 27 N LIG 1 -5.985 -0.644 -2.181 0.00 0.00 -0.131 NA BRANCH 24 28 ATOM 28 C LIG 1 -9.224 -0.619 -0.599 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -9.523 -1.827 0.042 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -10.731 -1.987 0.728 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -11.653 -0.945 0.777 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -11.374 0.257 0.133 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -10.171 0.420 -0.560 0.00 0.00 +0.026 A ENDBRANCH 24 28 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 34 ATOM 34 C LIG 1 2.295 4.300 1.280 0.00 0.00 +0.418 C ATOM 35 F LIG 1 1.345 5.119 0.744 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.934 4.123 2.581 0.00 0.00 -0.166 F ATOM 37 F LIG 1 3.445 5.024 1.300 0.00 0.00 -0.166 F ENDBRANCH 3 34 BRANCH 1 38 ATOM 38 C LIG 1 5.081 0.820 -1.168 0.00 0.00 +0.120 C BRANCH 38 40 ATOM 39 C LIG 1 7.441 0.498 -0.596 0.00 0.00 +0.074 C ATOM 40 N LIG 1 6.047 0.630 -0.075 0.00 0.00 -0.293 NA ATOM 41 C LIG 1 5.713 -0.537 0.777 0.00 0.00 +0.100 C ATOM 42 C LIG 1 6.020 -1.918 0.155 0.00 0.00 +0.099 C ATOM 43 N LIG 1 7.408 -2.014 -0.334 0.00 0.00 -0.303 NA ATOM 44 C LIG 1 7.643 -3.302 -0.981 0.00 0.00 +0.105 C ATOM 45 C LIG 1 7.689 -0.897 -1.253 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 9.923 0.837 0.003 0.00 0.00 +0.009 C ATOM 47 C LIG 1 8.479 0.844 0.526 0.00 0.00 +0.001 C ATOM 48 C LIG 1 8.198 2.220 1.150 0.00 0.00 +0.009 C ENDBRANCH 39 47 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 9