REMARK Name = BDB030942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.378 1.061 -0.198 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -4.346 -0.365 -0.070 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -3.102 -0.983 -0.394 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -1.974 -0.270 -0.817 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.919 -1.202 -1.070 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.403 -2.452 -0.759 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -2.055 1.127 -0.924 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -2.709 -2.309 -0.373 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -3.292 -3.084 -0.095 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -3.250 1.773 -0.614 0.00 0.00 +0.024 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -5.552 -1.289 0.390 0.00 0.00 +0.034 C ATOM 12 C LIG 1 -6.001 -2.491 -0.473 0.00 0.00 +0.084 C ATOM 13 C LIG 1 -6.318 -3.251 0.834 0.00 0.00 +0.250 C ATOM 14 F LIG 1 -5.930 -4.546 0.858 0.00 0.00 -0.206 F ATOM 15 F LIG 1 -7.613 -3.219 1.220 0.00 0.00 -0.206 F ATOM 16 C LIG 1 -5.385 -2.269 1.575 0.00 0.00 +0.084 C ENDBRANCH 2 11 BRANCH 5 17 ATOM 17 C LIG 1 0.443 -0.948 -1.508 0.00 0.00 +0.090 A ATOM 18 C LIG 1 0.977 -1.485 -2.656 0.00 0.00 +0.099 A ATOM 19 C LIG 1 2.289 -1.141 -2.887 0.00 0.00 +0.129 A ATOM 20 N LIG 1 3.010 -0.336 -2.084 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 2.394 0.162 -1.008 0.00 0.00 +0.216 A ATOM 22 N LIG 1 1.133 -0.123 -0.686 0.00 0.00 -0.214 NA BRANCH 18 23 ATOM 23 C LIG 1 0.241 -2.366 -3.595 0.00 0.00 +0.421 C ATOM 24 F LIG 1 -0.991 -1.904 -3.941 0.00 0.00 -0.166 F ATOM 25 F LIG 1 0.056 -3.625 -3.107 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.899 -2.540 -4.779 0.00 0.00 -0.166 F ENDBRANCH 18 23 BRANCH 21 27 ATOM 27 N LIG 1 3.055 1.014 -0.143 0.00 0.00 -0.309 N ATOM 28 H LIG 1 2.508 1.048 0.711 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 4.490 0.810 0.026 0.00 0.00 +0.087 C ATOM 30 C LIG 1 4.800 -0.499 0.788 0.00 0.00 +0.103 C ATOM 31 N LIG 1 6.228 -0.735 1.029 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 6.649 -1.137 0.191 0.00 0.00 +0.123 HD ATOM 33 C LIG 1 6.985 0.458 1.453 0.00 0.00 +0.014 C ATOM 34 C LIG 1 7.833 0.035 2.664 0.00 0.00 +0.027 C ATOM 35 C LIG 1 7.938 0.890 0.322 0.00 0.00 +0.027 C ATOM 36 C LIG 1 6.068 1.628 1.866 0.00 0.00 +0.023 C ATOM 37 C LIG 1 5.068 2.023 0.778 0.00 0.00 +0.025 C ENDBRANCH 27 29 ENDBRANCH 21 27 ENDBRANCH 5 17 BRANCH 1 39 ATOM 38 C LIG 1 -5.867 3.067 0.065 0.00 0.00 +0.404 C ATOM 39 N LIG 1 -5.581 1.732 0.113 0.00 0.00 -0.251 N ATOM 40 H LIG 1 -6.375 1.197 0.418 0.00 0.00 +0.158 HD ATOM 41 O LIG 1 -5.144 3.994 -0.263 0.00 0.00 -0.226 OA BRANCH 38 43 ATOM 42 C LIG 1 -7.612 4.579 0.462 0.00 0.00 +0.282 C ATOM 43 O LIG 1 -7.162 3.223 0.460 0.00 0.00 -0.453 OA ENDBRANCH 38 43 ENDBRANCH 1 39 TORSDOF 7