REMARK Name = BDB056360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.738 -1.248 -1.183 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.026 -0.888 0.127 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.126 -1.689 1.068 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.890 0.168 0.185 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.843 1.422 -0.541 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.302 1.922 -1.206 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.284 3.222 -1.768 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.843 4.037 -1.692 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.983 3.554 -1.073 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.452 1.115 -1.448 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -2.739 1.653 -1.612 0.00 0.00 +0.254 C ATOM 12 O LIG 1 -3.539 1.277 -2.465 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 1.979 2.271 -0.511 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.142 -0.132 -2.123 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -3.168 2.685 -0.638 0.00 0.00 +0.072 A ATOM 16 C LIG 1 -3.879 3.801 -1.076 0.00 0.00 +0.135 A ATOM 17 F LIG 1 -4.135 3.999 -2.376 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.292 4.774 -0.170 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -4.004 4.628 1.187 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -3.303 3.507 1.637 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -2.889 2.533 0.727 0.00 0.00 +0.016 A ENDBRANCH 11 15 BRANCH 1 23 ATOM 22 C LIG 1 -3.005 -1.842 -0.304 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -1.821 -2.213 -0.915 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -1.508 -3.134 -0.596 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -3.251 -0.700 0.075 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -3.953 -3.041 -0.068 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -5.402 -2.541 0.110 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -4.191 -4.975 1.418 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -3.407 -3.802 1.076 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -3.337 -3.186 1.895 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 4 31 ATOM 31 C LIG 1 1.917 0.016 1.231 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 3.264 -0.606 0.847 0.00 0.00 +0.020 A ATOM 33 C LIG 1 4.277 -0.697 1.873 0.00 0.00 -0.010 A ATOM 34 C LIG 1 5.540 -1.256 1.552 0.00 0.00 -0.016 A ATOM 35 C LIG 1 6.552 -1.351 2.527 0.00 0.00 +0.023 A ATOM 36 C LIG 1 6.339 -0.902 3.830 0.00 0.00 +0.018 A ATOM 37 C LIG 1 5.117 -0.363 4.184 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 7.718 -1.030 5.122 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 5.783 -1.730 0.259 0.00 0.00 +0.012 A ATOM 40 C LIG 1 4.804 -1.655 -0.729 0.00 0.00 +0.046 A ATOM 41 C LIG 1 4.103 -0.261 3.218 0.00 0.00 +0.010 A ATOM 42 C LIG 1 3.563 -1.080 -0.453 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 2.612 -1.041 -1.444 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 3.087 -0.493 -2.670 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 7