REMARK Name = BDB034552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.206 -2.224 -1.166 0.00 0.00 +0.137 C ATOM 2 C LIG 1 -4.978 -0.908 -1.348 0.00 0.00 +0.138 C ATOM 3 N LIG 1 -4.117 0.123 -0.742 0.00 0.00 -0.308 N ATOM 4 C LIG 1 -2.769 -0.412 -0.519 0.00 0.00 +0.078 C ATOM 5 C LIG 1 -2.765 -1.756 -1.272 0.00 0.00 +0.055 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.687 1.242 -0.156 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -5.867 1.628 -0.579 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -6.433 2.731 -0.020 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -7.334 3.012 -0.392 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -5.883 3.513 0.960 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -6.453 4.507 1.392 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -4.578 3.073 1.462 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -4.000 1.986 0.935 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -4.013 3.893 2.550 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -3.779 5.178 2.183 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -2.808 3.403 2.965 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -4.797 3.916 3.657 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 3 6 BRANCH 1 18 ATOM 18 O LIG 1 -4.383 -2.792 0.138 0.00 0.00 -0.375 OA BRANCH 18 20 ATOM 19 C LIG 1 -5.361 -4.986 -0.162 0.00 0.00 +0.034 C ATOM 20 C LIG 1 -5.582 -3.552 0.284 0.00 0.00 +0.157 C ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 4 21 ATOM 21 C LIG 1 -1.684 0.527 -1.063 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -0.271 -0.004 -0.801 0.00 0.00 +0.098 C BRANCH 22 23 ATOM 23 C LIG 1 0.801 0.983 -1.240 0.00 0.00 +0.216 C ATOM 24 N LIG 1 2.110 0.655 -0.922 0.00 0.00 -0.298 N ATOM 25 C LIG 1 3.184 1.593 -1.266 0.00 0.00 +0.126 C ATOM 26 C LIG 1 4.308 1.639 -0.214 0.00 0.00 +0.127 C ATOM 27 N LIG 1 4.796 0.299 0.121 0.00 0.00 -0.297 N ATOM 28 C LIG 1 4.029 -0.861 -0.322 0.00 0.00 +0.127 C ATOM 29 C LIG 1 2.518 -0.575 -0.231 0.00 0.00 +0.126 C ATOM 30 O LIG 1 0.513 2.011 -1.850 0.00 0.00 -0.276 OA BRANCH 27 31 ATOM 31 C LIG 1 6.135 0.137 0.397 0.00 0.00 +0.218 A ATOM 32 N LIG 1 6.873 1.218 0.701 0.00 0.00 -0.222 NA ATOM 33 C LIG 1 8.178 1.036 0.991 0.00 0.00 +0.128 A ATOM 34 C LIG 1 8.789 -0.191 0.998 0.00 0.00 +0.091 A ATOM 35 C LIG 1 7.969 -1.240 0.670 0.00 0.00 +0.128 A ATOM 36 N LIG 1 6.660 -1.101 0.375 0.00 0.00 -0.222 NA BRANCH 34 37 ATOM 37 C LIG 1 10.231 -0.364 1.296 0.00 0.00 +0.420 C ATOM 38 F LIG 1 10.707 0.552 2.183 0.00 0.00 -0.166 F ATOM 39 F LIG 1 11.008 -0.245 0.185 0.00 0.00 -0.166 F ATOM 40 F LIG 1 10.525 -1.583 1.827 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 27 31 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 9