REMARK Name = BDB027229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.826 -0.477 1.162 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.417 -1.131 1.039 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.379 -2.431 0.530 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.737 -3.101 0.147 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.922 -2.467 0.273 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.994 -1.168 0.775 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.109 -3.239 -0.155 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.372 -3.076 0.450 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -5.481 -3.815 0.025 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -5.342 -4.732 -1.008 0.00 0.00 +0.123 A ATOM 11 F LIG 1 -6.405 -5.439 -1.413 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.114 -4.927 -1.622 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -3.007 -4.187 -1.195 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 1.602 -0.488 1.393 0.00 0.00 -0.327 N ATOM 15 C LIG 1 2.105 0.490 0.402 0.00 0.00 +0.129 C ATOM 16 C LIG 1 3.230 -0.078 -0.519 0.00 0.00 +0.056 C ATOM 17 C LIG 1 4.335 -0.669 0.379 0.00 0.00 +0.027 C ATOM 18 C LIG 1 3.778 -1.732 1.331 0.00 0.00 +0.021 C ATOM 19 C LIG 1 2.620 -1.200 2.173 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 N LIG 1 2.730 -1.162 -1.400 0.00 0.00 -0.322 NA ATOM 21 H LIG 1 1.860 -0.876 -1.851 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 3.400 -1.379 -2.134 0.00 0.00 +0.119 HD ENDBRANCH 16 20 BRANCH 16 23 ATOM 23 C LIG 1 3.783 1.072 -1.405 0.00 0.00 +0.189 C BRANCH 23 24 ATOM 24 O LIG 1 4.302 2.132 -0.609 0.00 0.00 -0.320 OA BRANCH 24 25 ATOM 25 C LIG 1 4.674 3.239 -1.409 0.00 0.00 +0.483 C ATOM 26 F LIG 1 5.148 4.197 -0.580 0.00 0.00 -0.178 F ATOM 27 F LIG 1 3.558 3.734 -1.995 0.00 0.00 -0.178 F ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 2 14 BRANCH 1 28 ATOM 28 C LIG 1 -0.934 0.882 1.829 0.00 0.00 +0.161 C BRANCH 28 33 ATOM 29 C LIG 1 -2.335 4.467 -1.132 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -2.485 3.454 -0.169 0.00 0.00 +0.147 A ATOM 31 N LIG 1 -3.578 3.002 0.543 0.00 0.00 -0.231 NA ATOM 32 C LIG 1 -3.099 2.058 1.324 0.00 0.00 +0.202 A ATOM 33 N LIG 1 -1.764 1.830 1.100 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -1.344 2.742 0.169 0.00 0.00 +0.166 A ATOM 35 N LIG 1 -0.105 2.927 -0.315 0.00 0.00 -0.216 NA ATOM 36 C LIG 1 -0.082 3.922 -1.224 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -1.111 4.677 -1.666 0.00 0.00 -0.219 NA BRANCH 29 38 ATOM 38 N LIG 1 -3.388 5.259 -1.572 0.00 0.00 -0.341 N ATOM 39 H LIG 1 -3.209 5.660 -2.482 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -4.299 4.848 -1.404 0.00 0.00 +0.144 HD ENDBRANCH 29 38 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 9