REMARK Name = BDB022492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.801 -1.509 0.600 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.938 -0.392 0.642 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.588 -0.555 0.961 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.054 -1.827 1.240 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.924 -2.929 1.193 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.278 -2.775 0.880 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.366 -3.798 -0.858 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.823 -2.563 -0.300 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -6.043 -2.842 0.926 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.113 -1.681 1.344 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.163 -1.298 0.268 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.498 -1.852 -1.067 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.026 -1.810 -1.295 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.377 -1.995 1.563 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.808 -2.769 2.653 0.00 0.00 +0.131 A ATOM 16 F LIG 1 0.915 -3.382 3.446 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.159 -2.918 2.960 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.123 -2.291 2.174 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.738 -1.517 1.072 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.369 -1.373 0.781 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 4.783 -0.821 0.226 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 5.337 0.320 0.951 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 4.567 0.953 1.172 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 6.383 1.070 0.246 0.00 0.00 +0.054 C ATOM 25 C LIG 1 7.718 0.303 0.180 0.00 0.00 +0.019 C ATOM 26 C LIG 1 8.677 0.848 -0.884 0.00 0.00 +0.002 C ATOM 27 C LIG 1 8.435 2.320 -1.184 0.00 0.00 +0.000 C ATOM 28 C LIG 1 7.016 2.572 -1.698 0.00 0.00 +0.002 C ATOM 29 C LIG 1 5.974 1.599 -1.135 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 30 ATOM 30 N LIG 1 -2.543 0.852 0.358 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.540 0.747 0.177 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.962 2.093 0.329 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -0.789 2.380 0.533 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.947 3.176 0.053 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.595 3.380 -1.237 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.458 4.406 -1.384 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -4.752 5.318 -0.250 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -5.543 6.244 -0.371 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -4.081 5.051 0.917 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -4.268 5.683 1.688 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -3.195 4.014 1.072 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -3.258 2.463 -2.370 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.765 1.221 -2.169 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.924 2.332 -2.562 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.775 2.894 -3.552 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8