REMARK Name = BDB048590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.943 -2.155 2.566 0.00 0.00 +0.007 A ATOM 2 C LIG 1 1.513 -1.608 1.403 0.00 0.00 +0.125 A ATOM 3 C LIG 1 2.068 -2.442 0.424 0.00 0.00 +0.049 A ATOM 4 C LIG 1 2.027 -3.828 0.578 0.00 0.00 +0.042 A ATOM 5 C LIG 1 1.448 -4.371 1.716 0.00 0.00 +0.124 A ATOM 6 F LIG 1 1.411 -5.701 1.866 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.915 -3.555 2.707 0.00 0.00 +0.046 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.355 -1.288 3.654 0.00 0.00 +0.113 C BRANCH 8 9 ATOM 9 S LIG 1 -1.464 -1.423 3.771 0.00 0.00 -0.120 S BRANCH 9 16 ATOM 10 C LIG 1 -2.674 1.175 0.136 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -2.706 -0.212 0.070 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -3.056 -1.062 -1.117 0.00 0.00 +0.039 C ATOM 13 C LIG 1 -3.329 -2.413 -0.450 0.00 0.00 +0.009 C ATOM 14 C LIG 1 -2.438 -2.468 0.797 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -2.349 -1.016 1.167 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -1.937 -0.446 2.363 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.937 0.952 2.448 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -2.301 1.754 1.349 0.00 0.00 +0.047 A BRANCH 10 19 ATOM 19 O LIG 1 -3.012 1.832 -1.010 0.00 0.00 -0.481 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.993 3.251 -1.008 0.00 0.00 +0.349 C BRANCH 20 22 ATOM 21 O LIG 1 -5.208 3.377 0.074 0.00 0.00 -0.247 OA ATOM 22 C LIG 1 -4.204 3.912 -0.366 0.00 0.00 +0.343 C BRANCH 22 23 ATOM 23 O LIG 1 -4.082 5.257 -0.319 0.00 0.00 -0.478 OA ATOM 24 H LIG 1 -4.921 5.551 0.096 0.00 0.00 +0.295 HD ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 10 19 ENDBRANCH 9 16 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 25 ATOM 25 O LIG 1 1.582 -0.243 1.302 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 1.088 0.284 0.062 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 C LIG 1 2.200 0.724 -0.866 0.00 0.00 -0.010 A ATOM 28 C LIG 1 1.994 0.705 -2.252 0.00 0.00 +0.007 A ATOM 29 C LIG 1 2.997 1.133 -3.126 0.00 0.00 +0.013 A ATOM 30 C LIG 1 4.224 1.595 -2.631 0.00 0.00 +0.055 A ATOM 31 C LIG 1 4.422 1.633 -1.243 0.00 0.00 +0.013 A ATOM 32 C LIG 1 3.418 1.206 -0.370 0.00 0.00 +0.007 A BRANCH 30 33 ATOM 33 C LIG 1 5.310 2.074 -3.562 0.00 0.00 +0.417 C ATOM 34 F LIG 1 5.444 3.430 -3.549 0.00 0.00 -0.166 F ATOM 35 F LIG 1 5.099 1.733 -4.865 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.537 1.575 -3.243 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 11