REMARK Name = BDB040268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.398 -0.870 -0.851 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.079 -0.392 -0.667 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.057 -1.153 -0.077 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.371 -2.454 0.330 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.661 -2.960 0.177 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.657 -2.175 -0.400 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.253 -0.631 0.103 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -1.668 0.683 -0.144 0.00 0.00 +0.251 C ATOM 9 O LIG 1 -1.042 1.663 -0.507 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -3.105 0.740 0.151 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.969 1.814 0.044 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -5.314 1.617 0.393 0.00 0.00 -0.033 A ATOM 13 C LIG 1 -5.741 0.339 0.826 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -4.848 -0.745 0.930 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -3.519 -0.514 0.582 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -2.355 -1.451 0.587 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 -5.301 -2.104 1.391 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -4.609 -2.533 2.482 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -5.117 -3.059 0.438 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -6.617 -2.158 1.732 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.297 2.755 0.272 0.00 0.00 +0.113 C BRANCH 21 22 ATOM 22 N LIG 1 -6.670 2.971 -1.117 0.00 0.00 -0.326 NA ATOM 23 H LIG 1 -7.365 3.713 -1.168 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -7.117 2.133 -1.484 0.00 0.00 +0.119 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 3.545 0.050 -1.519 0.00 0.00 +0.013 C ATOM 26 C LIG 1 4.604 -0.672 -2.425 0.00 0.00 +0.087 C ATOM 27 C LIG 1 4.496 0.489 -3.430 0.00 0.00 +0.251 C ATOM 28 F LIG 1 5.420 1.468 -3.296 0.00 0.00 -0.206 F ATOM 29 F LIG 1 4.492 0.137 -4.735 0.00 0.00 -0.206 F ATOM 30 C LIG 1 3.116 0.807 -2.824 0.00 0.00 +0.087 C BRANCH 25 31 ATOM 31 C LIG 1 4.135 1.013 -0.460 0.00 0.00 +0.088 C BRANCH 31 34 ATOM 32 C LIG 1 3.109 0.965 2.487 0.00 0.00 +0.151 C ATOM 33 N LIG 1 4.268 0.286 1.976 0.00 0.00 -0.320 N ATOM 34 C LIG 1 4.752 0.294 0.693 0.00 0.00 +0.134 A ATOM 35 N LIG 1 5.839 -0.451 0.652 0.00 0.00 -0.135 NA ATOM 36 N LIG 1 6.059 -0.961 1.909 0.00 0.00 -0.138 NA ATOM 37 C LIG 1 5.109 -0.509 2.692 0.00 0.00 +0.224 A ENDBRANCH 31 34 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 7