REMARK Name = BDB040293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.946 1.003 -1.045 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.363 1.918 -0.133 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.010 1.827 0.248 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.258 0.797 -0.307 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.178 0.442 -0.100 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.372 -0.723 -0.952 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.808 -1.063 -1.621 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.058 -1.953 -2.412 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.831 -0.095 -1.205 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.156 -0.017 -1.592 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.620 -1.402 -1.036 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.745 -0.931 -0.329 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.009 -1.570 -0.358 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.102 -2.719 -1.164 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.009 -3.205 -1.877 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.779 -2.552 -1.811 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.309 -0.996 0.457 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.023 -0.330 1.855 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.240 -1.712 2.506 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -5.878 -1.699 3.696 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -4.118 -2.447 2.678 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.101 -2.084 1.281 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -6.127 -0.158 -0.551 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -7.302 0.568 0.006 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -7.383 1.923 0.202 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.379 2.915 -0.073 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -8.619 2.160 0.718 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -9.270 1.027 0.831 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -8.447 0.028 0.373 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 1.394 2.796 1.221 0.00 0.00 +0.418 C ATOM 31 F LIG 1 2.239 3.780 1.629 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.955 2.179 2.352 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.304 3.425 0.700 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.408 1.129 -1.430 0.00 0.00 +0.119 C BRANCH 34 41 ATOM 35 C LIG 1 8.970 0.600 1.151 0.00 0.00 +0.025 C ATOM 36 C LIG 1 7.583 0.106 1.574 0.00 0.00 +0.065 C ATOM 37 N LIG 1 7.492 -1.369 1.480 0.00 0.00 -0.311 NA ATOM 38 H LIG 1 6.635 -1.656 1.954 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 7.378 -1.792 0.071 0.00 0.00 +0.096 C ATOM 40 C LIG 1 6.250 -1.071 -0.702 0.00 0.00 +0.100 C ATOM 41 N LIG 1 6.372 0.390 -0.613 0.00 0.00 -0.295 NA ATOM 42 C LIG 1 6.447 0.823 0.789 0.00 0.00 +0.103 C ENDBRANCH 34 41 ENDBRANCH 1 34 TORSDOF 7