REMARK Name = BDB022523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.067 1.136 0.006 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.965 -0.197 -0.453 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.287 -0.763 -0.705 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.471 -0.024 -0.524 0.00 0.00 -0.013 A ATOM 5 C LIG 1 1.354 1.304 -0.080 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.106 1.876 0.185 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.155 4.505 1.080 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -3.818 4.031 1.423 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -2.883 4.135 0.282 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -2.707 2.848 -0.555 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.356 1.664 0.271 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -2.575 1.855 1.729 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.876 2.652 1.960 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.791 -0.624 -0.802 0.00 0.00 +0.022 A ATOM 15 C LIG 1 3.870 -0.505 0.090 0.00 0.00 +0.171 A ATOM 16 F LIG 1 3.681 0.144 1.255 0.00 0.00 -0.201 F ATOM 17 C LIG 1 5.123 -1.077 -0.197 0.00 0.00 +0.158 A ATOM 18 N LIG 1 5.301 -1.780 -1.341 0.00 0.00 -0.237 NA ATOM 19 C LIG 1 4.263 -1.899 -2.196 0.00 0.00 +0.113 A ATOM 20 C LIG 1 3.015 -1.345 -1.978 0.00 0.00 +0.031 A BRANCH 17 21 ATOM 21 N LIG 1 6.201 -0.985 0.677 0.00 0.00 -0.309 N ATOM 22 C LIG 1 7.412 -1.742 0.336 0.00 0.00 +0.134 C ATOM 23 C LIG 1 8.404 -1.661 1.508 0.00 0.00 +0.178 C ATOM 24 O LIG 1 8.812 -0.324 1.841 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 7.890 0.679 1.397 0.00 0.00 +0.178 C ATOM 26 C LIG 1 6.414 0.245 1.456 0.00 0.00 +0.134 C ENDBRANCH 17 21 ENDBRANCH 4 14 BRANCH 2 27 ATOM 27 N LIG 1 -2.192 -0.872 -0.631 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.982 -0.283 -0.371 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -2.403 -2.122 -1.154 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -1.566 -2.901 -1.591 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.850 -2.475 -1.233 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -4.714 -2.669 -0.073 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -6.005 -3.009 -0.265 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -6.550 -3.181 -1.634 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -7.725 -3.471 -1.816 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -5.655 -2.996 -2.657 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -6.020 -3.134 -3.594 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -4.337 -2.660 -2.471 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -4.136 -2.521 1.299 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -4.988 -2.953 2.266 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.874 -1.220 1.582 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.985 -3.214 1.462 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 6