REMARK Name = BDB037404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.127 1.709 1.948 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.229 1.154 1.276 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.133 0.386 0.130 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.409 -0.199 -0.057 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.231 0.139 0.948 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.133 0.195 -0.623 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.210 1.185 -0.146 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.580 1.127 1.621 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.141 1.505 1.366 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.194 1.706 1.994 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.497 -1.287 -0.510 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.688 -1.969 0.707 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.980 -3.343 0.704 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.101 -4.029 -0.505 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.370 -5.346 -0.509 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.950 -3.370 -1.717 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.657 -2.006 -1.718 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.359 1.986 2.437 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.094 3.360 2.482 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.898 4.199 3.257 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.971 3.666 3.980 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.259 2.301 3.907 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.468 1.463 3.123 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 -2.848 -1.149 -1.093 0.00 0.00 +0.266 C ATOM 25 N LIG 1 -3.954 -1.878 -0.696 0.00 0.00 -0.292 N ATOM 26 H LIG 1 -4.351 -1.624 0.204 0.00 0.00 +0.151 HD ATOM 27 O LIG 1 -2.292 -1.272 -2.180 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.451 -3.045 -1.373 0.00 0.00 +0.122 C ATOM 29 C LIG 1 -4.633 -3.062 -2.880 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -5.840 -2.948 -1.999 0.00 0.00 +0.044 C BRANCH 28 31 ATOM 31 C LIG 1 -4.173 -4.289 -0.681 0.00 0.00 +0.088 C ATOM 32 N LIG 1 -3.969 -5.277 -0.107 0.00 0.00 -0.194 NA ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 33 ATOM 33 N LIG 1 2.571 0.758 -0.480 0.00 0.00 -0.299 N ATOM 34 H LIG 1 3.258 0.746 0.266 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 3.042 0.749 -1.768 0.00 0.00 +0.245 C ATOM 36 O LIG 1 2.428 1.175 -2.740 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 4.407 0.185 -1.922 0.00 0.00 +0.037 A ATOM 38 C LIG 1 5.340 0.835 -2.739 0.00 0.00 +0.025 A ATOM 39 C LIG 1 6.639 0.315 -2.886 0.00 0.00 +0.056 A ATOM 40 C LIG 1 6.972 -0.884 -2.230 0.00 0.00 +0.012 A ATOM 41 C LIG 1 6.035 -1.537 -1.424 0.00 0.00 +0.001 A ATOM 42 C LIG 1 4.755 -1.003 -1.266 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 7.652 1.030 -3.746 0.00 0.00 +0.417 C ATOM 44 F LIG 1 7.562 2.384 -3.637 0.00 0.00 -0.166 F ATOM 45 F LIG 1 8.940 0.720 -3.423 0.00 0.00 -0.166 F ATOM 46 F LIG 1 7.513 0.744 -5.070 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 0.266 3.695 3.413 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -0.117 2.214 3.331 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 9