REMARK Name = BDB042056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.191 1.569 1.298 0.00 0.00 -0.285 NA ATOM 2 C LIG 1 -2.560 1.655 1.913 0.00 0.00 +0.176 C ATOM 3 C LIG 1 -3.237 0.268 2.096 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -3.237 -0.622 0.925 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -1.985 -0.578 0.161 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -1.309 0.807 0.036 0.00 0.00 +0.100 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.703 2.432 3.243 0.00 0.00 +0.406 C ATOM 8 F LIG 1 -4.009 2.651 3.533 0.00 0.00 -0.169 F ATOM 9 F LIG 1 -2.173 1.754 4.287 0.00 0.00 -0.169 F ATOM 10 F LIG 1 -2.098 3.640 3.189 0.00 0.00 -0.169 F ENDBRANCH 2 7 BRANCH 1 11 ATOM 11 C LIG 1 -0.186 1.001 2.214 0.00 0.00 +0.123 C BRANCH 11 18 ATOM 12 N LIG 1 5.473 -0.216 0.363 0.00 0.00 -0.282 N ATOM 13 C LIG 1 5.182 1.135 0.238 0.00 0.00 +0.248 C ATOM 14 O LIG 1 5.884 2.024 -0.202 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 3.811 1.321 0.726 0.00 0.00 +0.044 A ATOM 16 C LIG 1 3.080 2.486 0.866 0.00 0.00 +0.014 A ATOM 17 C LIG 1 1.776 2.371 1.353 0.00 0.00 +0.008 A ATOM 18 C LIG 1 1.227 1.107 1.682 0.00 0.00 +0.002 A ATOM 19 C LIG 1 2.012 -0.044 1.520 0.00 0.00 +0.133 A ATOM 20 F LIG 1 1.519 -1.254 1.819 0.00 0.00 -0.205 F ATOM 21 C LIG 1 3.298 0.069 1.043 0.00 0.00 +0.017 A ATOM 22 C LIG 1 4.303 -0.989 0.763 0.00 0.00 +0.147 C BRANCH 12 29 ATOM 23 O LIG 1 9.901 -1.317 -2.726 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 8.948 -1.110 -1.979 0.00 0.00 +0.219 C ATOM 25 N LIG 1 7.664 -1.084 -2.463 0.00 0.00 -0.255 N ATOM 26 H LIG 1 7.564 -1.209 -3.461 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 6.492 -1.002 -1.747 0.00 0.00 +0.240 C ATOM 28 O LIG 1 5.408 -1.141 -2.312 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 6.642 -0.862 -0.224 0.00 0.00 +0.163 C ATOM 30 C LIG 1 7.964 -0.178 0.124 0.00 0.00 +0.041 C ATOM 31 C LIG 1 9.114 -0.965 -0.484 0.00 0.00 +0.098 C ENDBRANCH 12 29 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 4 32 ATOM 32 C LIG 1 -4.505 -0.658 0.157 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 C LIG 1 -4.768 0.606 -0.667 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -4.218 0.791 -1.948 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -4.471 1.956 -2.675 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.279 2.954 -2.136 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.841 2.786 -0.873 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.591 1.621 -0.145 0.00 0.00 +0.005 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -4.745 -1.989 -0.591 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -4.043 -3.162 -0.255 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -4.301 -4.374 -0.902 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.286 -4.447 -1.882 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.022 -3.311 -2.205 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.763 -2.100 -1.558 0.00 0.00 +0.005 A ENDBRANCH 32 39 ENDBRANCH 4 32 TORSDOF 7