REMARK Name = BDB041648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.800 1.910 -0.332 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.680 1.861 -1.172 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.688 0.910 -1.094 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.988 1.006 -2.308 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.459 1.987 -3.079 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.535 -0.041 0.025 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.816 -0.162 0.868 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.315 2.665 -2.259 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.952 0.867 0.598 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -5.026 0.695 1.199 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.355 0.487 0.843 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.731 -0.369 1.099 0.00 0.00 +0.009 A ATOM 13 C LIG 1 1.821 0.047 1.878 0.00 0.00 -0.030 A ATOM 14 C LIG 1 1.832 1.349 2.392 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.760 2.207 2.159 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.329 1.778 1.400 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 2.978 -0.879 2.140 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.004 -0.718 1.140 0.00 0.00 -0.307 N ATOM 19 H LIG 1 3.736 -0.384 0.222 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 5.299 -1.089 1.379 0.00 0.00 +0.241 C ATOM 21 O LIG 1 5.718 -1.478 2.462 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.216 -0.929 0.217 0.00 0.00 +0.024 C ATOM 23 C LIG 1 7.579 -0.376 0.548 0.00 0.00 +0.124 C ATOM 24 N LIG 1 8.317 0.099 -0.644 0.00 0.00 -0.301 NA ATOM 25 C LIG 1 9.691 0.444 -0.286 0.00 0.00 +0.105 C ATOM 26 C LIG 1 8.284 -0.924 -1.700 0.00 0.00 +0.088 C ATOM 27 C LIG 1 6.838 -1.184 -2.166 0.00 0.00 +0.043 C ATOM 28 C LIG 1 5.863 -1.300 -1.027 0.00 0.00 -0.016 C ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 29 ATOM 29 C LIG 1 -2.564 4.037 -2.526 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -2.465 4.510 -3.842 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -2.670 5.863 -4.117 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.948 6.751 -3.079 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.013 6.291 -1.764 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.811 4.938 -1.484 0.00 0.00 +0.028 A ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 -3.486 -1.479 0.740 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -4.495 -1.440 0.866 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.853 -2.651 1.089 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -1.661 -2.704 1.373 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.681 -3.894 1.119 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -3.151 -5.022 1.764 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -3.869 -6.229 1.812 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -5.129 -6.293 1.199 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -5.659 -5.177 0.549 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -4.935 -3.982 0.501 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -3.275 -7.448 2.474 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -2.543 -8.201 1.606 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.219 -8.285 2.989 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.441 -7.149 3.510 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 -5.410 3.633 0.507 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -5.012 2.690 -0.622 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 9