REMARK Name = BDB040279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.239 1.082 0.404 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.617 1.918 -0.556 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.228 1.878 -0.792 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.479 0.981 -0.036 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.009 0.710 -0.054 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.161 -0.326 0.957 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.062 -0.664 1.547 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.341 -1.466 2.420 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.090 0.168 0.910 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.451 0.197 1.153 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.431 -0.895 1.254 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.593 -0.442 0.600 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -3.885 -0.972 0.843 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -3.965 -1.988 1.810 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.832 -2.457 2.474 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.578 -1.914 2.195 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.208 -0.395 0.071 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -6.297 -1.463 -0.323 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.596 -1.605 -1.691 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -6.417 -1.769 -2.750 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -4.670 -2.588 -1.765 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -5.038 -0.183 -1.483 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.699 0.819 0.890 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -6.959 1.458 0.419 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -8.184 1.349 1.027 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -8.516 0.609 2.215 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -9.046 2.088 0.279 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -8.400 2.631 -0.725 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -7.085 2.245 -0.630 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 1.572 2.766 -1.815 0.00 0.00 +0.418 C ATOM 31 F LIG 1 2.443 3.563 -2.489 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.902 2.052 -2.760 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.651 3.597 -1.255 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.737 1.150 0.627 0.00 0.00 +0.119 C BRANCH 34 39 ATOM 35 C LIG 1 9.364 -0.985 -1.318 0.00 0.00 +0.105 C ATOM 36 N LIG 1 8.105 -1.663 -1.630 0.00 0.00 -0.303 NA ATOM 37 C LIG 1 7.198 -0.772 -2.373 0.00 0.00 +0.099 C ATOM 38 C LIG 1 6.620 0.425 -1.568 0.00 0.00 +0.100 C ATOM 39 N LIG 1 6.556 0.197 -0.119 0.00 0.00 -0.296 NA ATOM 40 C LIG 1 6.334 -1.214 0.196 0.00 0.00 +0.100 C ATOM 41 C LIG 1 7.438 -2.135 -0.395 0.00 0.00 +0.099 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 7