REMARK Name = BDB000296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.819 -0.949 0.662 0.00 0.00 -0.011 A ATOM 2 C LIG 1 0.749 -0.056 0.460 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.541 -0.345 0.926 0.00 0.00 +0.079 A ATOM 4 N LIG 1 -1.624 0.564 0.797 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -2.920 0.149 1.097 0.00 0.00 +0.268 C ATOM 6 C LIG 1 -3.088 -1.377 1.357 0.00 0.00 +0.208 C ATOM 7 O LIG 1 -1.975 -1.950 2.060 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 -4.301 -1.575 2.282 0.00 0.00 +0.071 C ATOM 9 O LIG 1 -3.884 0.917 1.054 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.754 -1.564 1.577 0.00 0.00 +0.144 A ATOM 11 C LIG 1 0.299 -2.450 1.807 0.00 0.00 +0.048 A ATOM 12 C LIG 1 1.579 -2.147 1.348 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -3.362 -2.166 0.056 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.006 -3.525 -0.048 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -3.259 -4.243 -1.216 0.00 0.00 +0.127 A ATOM 16 F LIG 1 -2.897 -5.530 -1.285 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -3.878 -3.649 -2.303 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -4.253 -2.319 -2.205 0.00 0.00 +0.127 A ATOM 19 F LIG 1 -4.861 -1.729 -3.243 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -4.011 -1.579 -1.046 0.00 0.00 +0.046 A ENDBRANCH 6 13 BRANCH 1 22 ATOM 21 C LIG 1 4.097 0.103 0.877 0.00 0.00 +0.056 A ATOM 22 C LIG 1 3.159 -0.631 0.153 0.00 0.00 +0.043 A ATOM 23 C LIG 1 3.587 -1.041 -1.114 0.00 0.00 +0.129 A ATOM 24 N LIG 1 4.795 -0.744 -1.611 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 5.606 -0.016 -0.849 0.00 0.00 +0.214 A ATOM 26 N LIG 1 5.319 0.407 0.382 0.00 0.00 -0.219 NA BRANCH 23 27 ATOM 27 N LIG 1 2.755 -1.807 -1.952 0.00 0.00 -0.343 N ATOM 28 H LIG 1 2.510 -2.675 -1.484 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 1.890 -1.304 -2.126 0.00 0.00 +0.144 HD ENDBRANCH 23 27 BRANCH 25 30 ATOM 30 N LIG 1 6.855 0.287 -1.350 0.00 0.00 -0.327 N ATOM 31 H LIG 1 7.503 0.430 -0.589 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 7.105 -0.392 -2.056 0.00 0.00 +0.145 HD ENDBRANCH 25 30 BRANCH 21 34 ATOM 33 C LIG 1 3.342 2.087 2.217 0.00 0.00 +0.010 C ATOM 34 C LIG 1 3.824 0.645 2.260 0.00 0.00 +0.053 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -1.413 1.953 0.381 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 C LIG 1 -1.630 2.140 -1.129 0.00 0.00 +0.123 C BRANCH 36 37 ATOM 37 N LIG 1 -0.870 3.235 -1.712 0.00 0.00 -0.314 N ATOM 38 H LIG 1 -0.519 3.104 -2.653 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -1.028 4.532 -1.276 0.00 0.00 +0.210 C ATOM 40 O LIG 1 -1.697 4.841 -0.297 0.00 0.00 -0.276 OA ATOM 41 C LIG 1 -0.301 5.555 -2.107 0.00 0.00 +0.109 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 8