REMARK Name = BDB041714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.166 -1.116 0.539 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.743 -1.030 -0.796 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.121 -0.075 -1.288 0.00 0.00 +0.022 A ATOM 4 C LIG 1 0.500 -0.544 -2.557 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.082 -1.706 -2.857 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 0.541 1.121 -0.524 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -0.232 1.245 0.806 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.030 -1.855 -1.886 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.766 -0.081 1.400 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -0.919 -0.149 2.627 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.048 0.965 -0.324 0.00 0.00 -0.036 A ATOM 12 C LIG 1 2.605 -0.062 0.467 0.00 0.00 +0.027 A ATOM 13 C LIG 1 3.993 -0.197 0.636 0.00 0.00 +0.037 A ATOM 14 C LIG 1 4.826 0.749 0.027 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.295 1.773 -0.760 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.918 1.878 -0.939 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 N LIG 1 4.526 -1.239 1.462 0.00 0.00 -0.271 N ATOM 18 C LIG 1 5.775 -1.839 1.306 0.00 0.00 +0.243 C ATOM 19 O LIG 1 6.369 -2.426 2.210 0.00 0.00 -0.270 OA ATOM 20 C LIG 1 3.747 -1.627 2.636 0.00 0.00 +0.138 C BRANCH 18 21 ATOM 21 C LIG 1 6.345 -1.869 -0.071 0.00 0.00 +0.072 C ATOM 22 C LIG 1 7.643 -2.157 -0.256 0.00 0.00 +0.089 C BRANCH 22 23 ATOM 23 C LIG 1 8.317 -2.246 -1.573 0.00 0.00 +0.411 C ATOM 24 F LIG 1 8.852 -3.474 -1.776 0.00 0.00 -0.166 F ATOM 25 F LIG 1 7.476 -2.000 -2.608 0.00 0.00 -0.166 F ATOM 26 F LIG 1 9.330 -1.350 -1.666 0.00 0.00 -0.166 F ENDBRANCH 22 23 ENDBRANCH 18 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 27 ATOM 27 C LIG 1 -2.168 -2.659 -2.158 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -2.064 -3.723 -3.064 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -3.183 -4.508 -3.350 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -4.411 -4.218 -2.756 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.527 -3.133 -1.887 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.410 -2.347 -1.595 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 -1.313 2.245 0.866 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -1.544 2.545 1.806 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.316 2.330 -0.073 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -2.329 1.692 -1.117 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.451 3.238 0.254 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -3.295 4.356 1.084 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -4.390 5.191 1.372 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -5.637 4.900 0.797 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -5.791 3.797 -0.043 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -4.701 2.971 -0.317 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -4.213 6.407 2.248 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -5.351 6.772 2.899 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.814 7.500 1.542 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.272 6.224 3.217 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -2.980 -2.235 1.869 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -1.632 -2.359 1.167 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 9