REMARK Name = BDB040872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.397 -0.265 -1.220 0.00 0.00 +0.172 C ATOM 2 C LIG 1 -0.219 -1.240 -0.201 0.00 0.00 +0.083 C ATOM 3 C LIG 1 -1.697 -1.095 -0.210 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.725 -2.036 0.002 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.929 -1.487 -0.188 0.00 0.00 -0.170 NA ATOM 6 N LIG 1 -3.684 -0.150 -0.304 0.00 0.00 -0.218 N ATOM 7 C LIG 1 -2.600 -3.475 0.342 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.336 0.067 -0.592 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -1.689 1.179 -1.144 0.00 0.00 -0.257 N ATOM 10 C LIG 1 -2.337 2.370 -1.665 0.00 0.00 +0.140 C ATOM 11 C LIG 1 -0.289 1.128 -1.260 0.00 0.00 +0.242 C ATOM 12 O LIG 1 0.384 2.142 -1.483 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 13 ATOM 13 C LIG 1 0.214 -1.060 1.251 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.045 0.140 1.967 0.00 0.00 +0.007 A ATOM 15 C LIG 1 0.480 0.250 3.290 0.00 0.00 +0.038 A ATOM 16 C LIG 1 1.093 -0.833 3.905 0.00 0.00 +0.123 A ATOM 17 F LIG 1 1.511 -0.723 5.173 0.00 0.00 -0.205 F ATOM 18 C LIG 1 1.281 -2.027 3.223 0.00 0.00 +0.038 A ATOM 19 C LIG 1 0.846 -2.139 1.902 0.00 0.00 +0.007 A ENDBRANCH 2 13 BRANCH 6 20 ATOM 20 C LIG 1 -4.730 0.761 0.000 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -6.061 0.372 -0.209 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -7.104 1.245 0.108 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -6.826 2.495 0.658 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.506 2.869 0.909 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -4.458 2.001 0.591 0.00 0.00 +0.028 A ENDBRANCH 6 20 BRANCH 1 27 ATOM 26 C LIG 1 2.735 -1.111 -1.253 0.00 0.00 +0.245 C ATOM 27 N LIG 1 1.844 -0.079 -1.087 0.00 0.00 -0.299 N ATOM 28 H LIG 1 2.158 0.858 -0.862 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 2.380 -2.265 -1.467 0.00 0.00 -0.270 OA BRANCH 26 33 ATOM 30 C LIG 1 6.588 2.128 -1.661 0.00 0.00 +0.044 C ATOM 31 C LIG 1 6.047 0.777 -1.293 0.00 0.00 -0.050 A ATOM 32 C LIG 1 4.679 0.498 -1.437 0.00 0.00 +0.016 A ATOM 33 C LIG 1 4.179 -0.774 -1.124 0.00 0.00 +0.037 A ATOM 34 C LIG 1 5.056 -1.778 -0.700 0.00 0.00 +0.013 A ATOM 35 C LIG 1 6.418 -1.510 -0.568 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.911 -0.238 -0.865 0.00 0.00 +0.003 A ENDBRANCH 26 33 ENDBRANCH 1 27 TORSDOF 4