REMARK Name = BDB040271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.388 0.761 -1.485 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.004 -0.581 -1.720 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.659 -0.992 -1.637 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.712 -0.023 -1.320 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.767 -0.151 -1.156 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.197 1.204 -0.836 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.109 2.084 -0.794 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.053 3.277 -0.561 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.092 1.295 -1.099 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.407 1.714 -1.173 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.564 1.535 -0.620 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.559 0.538 -0.648 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.937 0.802 -0.453 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -5.280 2.143 -0.202 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.318 3.150 -0.164 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.973 2.846 -0.373 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -6.056 -0.392 -0.466 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.878 -1.477 -1.597 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.822 -0.641 -2.483 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -7.688 -1.341 -3.249 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -6.214 0.246 -3.304 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -7.413 -0.046 -1.188 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -6.158 -0.913 0.984 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -7.188 -1.960 1.232 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -8.391 -1.762 1.860 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -8.916 -0.536 2.398 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -9.011 -2.973 1.883 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -8.241 -3.868 1.314 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -7.090 -3.235 0.916 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 1.252 -2.420 -1.880 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.621 -2.965 -0.804 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.381 -2.537 -2.920 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.294 -3.247 -2.165 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 4.846 1.173 -1.579 0.00 0.00 +0.119 C BRANCH 34 39 ATOM 35 C LIG 1 8.065 -0.852 -0.146 0.00 0.00 +0.105 C ATOM 36 N LIG 1 7.963 0.478 0.452 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 6.858 0.627 1.428 0.00 0.00 +0.073 C ATOM 38 C LIG 1 5.455 0.744 0.756 0.00 0.00 +0.104 C ATOM 39 N LIG 1 5.350 1.752 -0.327 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 6.635 2.444 -0.528 0.00 0.00 +0.100 C ATOM 41 C LIG 1 7.867 1.511 -0.606 0.00 0.00 +0.100 C BRANCH 37 42 ATOM 42 C LIG 1 6.870 -0.462 2.477 0.00 0.00 +0.007 C ATOM 43 C LIG 1 7.969 -0.513 3.510 0.00 0.00 +0.005 C ATOM 44 C LIG 1 6.573 -0.140 3.923 0.00 0.00 +0.005 C ENDBRANCH 37 42 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 8