REMARK Name = BDB040682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.167 -0.802 0.643 0.00 0.00 -0.015 A ATOM 2 C LIG 1 4.569 0.146 1.487 0.00 0.00 +0.015 A ATOM 3 C LIG 1 3.201 0.080 1.708 0.00 0.00 -0.008 A ATOM 4 C LIG 1 2.352 1.001 2.534 0.00 0.00 +0.199 C ATOM 5 C LIG 1 1.101 0.143 2.766 0.00 0.00 +0.082 C ATOM 6 C LIG 1 0.980 -0.731 1.512 0.00 0.00 +0.141 C ATOM 7 C LIG 1 0.095 -0.071 0.447 0.00 0.00 +0.252 C ATOM 8 O LIG 1 0.291 1.019 -0.072 0.00 0.00 -0.272 OA ATOM 9 N LIG 1 -0.951 -0.916 0.195 0.00 0.00 -0.215 N ATOM 10 C LIG 1 -0.864 -2.037 0.960 0.00 0.00 +0.310 C ATOM 11 O LIG 1 -1.645 -2.973 0.977 0.00 0.00 -0.252 OA ATOM 12 N LIG 1 0.272 -1.960 1.729 0.00 0.00 -0.281 N ATOM 13 H LIG 1 0.539 -2.697 2.367 0.00 0.00 +0.152 HD ATOM 14 F LIG 1 2.897 1.338 3.730 0.00 0.00 -0.240 F ATOM 15 C LIG 1 2.412 -0.908 1.104 0.00 0.00 -0.009 A ATOM 16 C LIG 1 2.982 -1.849 0.263 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.363 -1.793 0.039 0.00 0.00 +0.009 A ENDROOT BRANCH 1 21 ATOM 18 N LIG 1 8.664 -0.065 0.108 0.00 0.00 -0.268 N ATOM 19 N LIG 1 8.749 -1.390 -0.118 0.00 0.00 -0.179 NA ATOM 20 C LIG 1 7.496 -1.819 0.053 0.00 0.00 +0.142 A ATOM 21 C LIG 1 6.598 -0.778 0.389 0.00 0.00 +0.020 A ATOM 22 C LIG 1 7.395 0.348 0.412 0.00 0.00 +0.117 A BRANCH 18 24 ATOM 23 C LIG 1 10.197 1.431 1.339 0.00 0.00 +0.032 C ATOM 24 C LIG 1 9.864 0.759 0.007 0.00 0.00 +0.101 C ATOM 25 C LIG 1 9.746 1.783 -1.121 0.00 0.00 +0.032 C ENDBRANCH 18 24 ENDBRANCH 1 21 BRANCH 9 26 ATOM 26 C LIG 1 -2.077 -0.606 -0.658 0.00 0.00 +0.213 C BRANCH 26 27 ATOM 27 C LIG 1 -3.165 0.064 0.192 0.00 0.00 +0.235 C ATOM 28 N LIG 1 -4.511 -0.035 -0.190 0.00 0.00 -0.279 N ATOM 29 O LIG 1 -2.829 0.734 1.178 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -5.058 -0.937 -1.328 0.00 0.00 +0.158 C ATOM 31 C LIG 1 -6.573 -1.346 -1.270 0.00 0.00 +0.120 C ATOM 32 N LIG 1 -6.184 -2.489 -0.419 0.00 0.00 -0.301 NA ATOM 33 C LIG 1 -6.913 -3.697 -0.790 0.00 0.00 +0.105 C ATOM 34 C LIG 1 -4.844 -2.468 -1.054 0.00 0.00 +0.120 C BRANCH 30 35 ATOM 35 C LIG 1 -4.759 -0.428 -2.727 0.00 0.00 +0.413 C ATOM 36 F LIG 1 -5.133 -1.326 -3.672 0.00 0.00 -0.168 F ATOM 37 F LIG 1 -3.438 -0.202 -2.905 0.00 0.00 -0.168 F ATOM 38 F LIG 1 -5.413 0.726 -2.983 0.00 0.00 -0.168 F ENDBRANCH 30 35 ENDBRANCH 28 30 BRANCH 28 39 ATOM 39 C LIG 1 -5.467 0.756 0.599 0.00 0.00 +0.144 C BRANCH 39 40 ATOM 40 C LIG 1 -5.950 1.985 -0.139 0.00 0.00 -0.030 A ATOM 41 C LIG 1 -5.036 2.957 -0.583 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -5.481 4.095 -1.257 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -6.840 4.272 -1.478 0.00 0.00 +0.123 A ATOM 44 F LIG 1 -7.268 5.365 -2.123 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -7.764 3.337 -1.031 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -7.322 2.197 -0.356 0.00 0.00 +0.008 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 27 ENDBRANCH 9 26 TORSDOF 8