REMARK Name = BDB060795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.226 0.017 -0.309 0.00 0.00 +0.103 C ATOM 2 C LIG 1 0.790 1.048 -0.855 0.00 0.00 +0.134 C ATOM 3 C LIG 1 1.627 1.858 0.106 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.324 3.215 -0.032 0.00 0.00 +0.039 A ATOM 5 C LIG 1 1.927 4.196 0.727 0.00 0.00 +0.023 A ATOM 6 C LIG 1 2.884 3.790 1.659 0.00 0.00 +0.002 A ATOM 7 C LIG 1 3.217 2.432 1.801 0.00 0.00 +0.000 A ATOM 8 N LIG 1 0.369 3.400 -1.016 0.00 0.00 -0.283 N ATOM 9 H LIG 1 -0.015 4.286 -1.309 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.593 1.455 1.018 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -0.021 2.193 -1.578 0.00 0.00 +0.243 C ATOM 12 O LIG 1 -0.850 2.057 -2.466 0.00 0.00 -0.273 OA ATOM 13 N LIG 1 1.631 0.358 -1.866 0.00 0.00 -0.288 NA ATOM 14 H LIG 1 2.441 -0.058 -1.401 0.00 0.00 +0.124 HD ATOM 15 C LIG 1 0.775 -0.745 -2.409 0.00 0.00 +0.168 C ATOM 16 C LIG 1 0.041 -1.257 -1.155 0.00 0.00 +0.058 C ENDROOT BRANCH 16 17 ATOM 17 C LIG 1 -1.228 -2.046 -1.419 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -2.261 -1.546 -2.229 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -3.418 -2.299 -2.439 0.00 0.00 +0.018 A ATOM 20 BR LIG 1 -4.799 -1.609 -3.532 0.00 0.00 -0.050 Br ATOM 21 C LIG 1 -3.567 -3.551 -1.849 0.00 0.00 +0.015 A ATOM 22 C LIG 1 -2.552 -4.054 -1.038 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -1.392 -3.307 -0.823 0.00 0.00 +0.004 A ENDBRANCH 16 17 BRANCH 1 27 ATOM 24 C LIG 1 -0.498 -0.207 4.833 0.00 0.00 +0.071 C ATOM 25 C LIG 1 -0.235 -0.373 3.383 0.00 0.00 +0.111 A ATOM 26 C LIG 1 -0.751 0.355 2.281 0.00 0.00 +0.191 A ATOM 27 C LIG 1 -0.167 -0.224 1.171 0.00 0.00 +0.174 A ATOM 28 O LIG 1 0.656 -1.224 1.597 0.00 0.00 -0.357 OA ATOM 29 N LIG 1 0.613 -1.323 2.969 0.00 0.00 -0.081 NA BRANCH 26 30 ATOM 30 N LIG 1 -1.656 1.458 2.298 0.00 0.00 +0.062 N ATOM 31 O LIG 1 -1.847 2.050 1.229 0.00 0.00 -0.126 OA ATOM 32 O LIG 1 -2.176 1.745 3.382 0.00 0.00 -0.126 OA ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 15 33 ATOM 33 C LIG 1 1.538 -1.882 -3.124 0.00 0.00 +0.405 C ATOM 34 F LIG 1 2.200 -1.423 -4.210 0.00 0.00 -0.169 F ATOM 35 F LIG 1 2.456 -2.434 -2.293 0.00 0.00 -0.169 F ATOM 36 F LIG 1 0.714 -2.866 -3.538 0.00 0.00 -0.169 F ENDBRANCH 15 33 TORSDOF 4