REMARK Name = BDB037714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.670 -1.288 -2.061 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.382 -0.504 -1.132 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.280 0.873 -1.034 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -2.437 1.268 -0.316 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -3.125 0.198 0.118 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.229 1.613 -1.796 0.00 0.00 +0.102 C ATOM 7 C LIG 1 0.921 0.660 -2.180 0.00 0.00 +0.173 C ATOM 8 N LIG 1 -2.364 -0.877 -0.220 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.324 -0.614 -2.817 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.775 -1.061 -3.873 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.189 2.842 -1.022 0.00 0.00 +0.051 A ATOM 12 N LIG 1 0.042 4.021 -1.686 0.00 0.00 -0.256 NA ATOM 13 C LIG 1 0.417 5.157 -1.045 0.00 0.00 +0.149 A ATOM 14 C LIG 1 0.908 5.180 0.245 0.00 0.00 +0.141 A ATOM 15 F LIG 1 1.250 6.336 0.826 0.00 0.00 -0.204 F ATOM 16 C LIG 1 1.031 3.985 0.931 0.00 0.00 +0.041 A ATOM 17 C LIG 1 0.670 2.799 0.292 0.00 0.00 +0.027 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.572 -2.110 0.456 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.818 -2.375 1.042 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.029 -3.571 1.730 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.994 -4.496 1.855 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.743 -4.223 1.303 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.528 -3.029 0.611 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.766 0.185 -1.067 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.492 -0.681 -0.623 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.054 0.646 -0.899 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.539 1.544 -1.575 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.867 -0.022 0.157 0.00 0.00 +0.037 A ATOM 29 C LIG 1 3.283 -0.644 1.270 0.00 0.00 +0.025 A ATOM 30 C LIG 1 4.086 -1.275 2.237 0.00 0.00 +0.056 A ATOM 31 C LIG 1 5.481 -1.248 2.089 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.064 -0.613 0.992 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.260 -0.001 0.031 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 3.451 -1.937 3.437 0.00 0.00 +0.417 C ATOM 35 F LIG 1 2.252 -2.513 3.137 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.214 -2.927 3.974 0.00 0.00 -0.166 F ATOM 37 F LIG 1 3.203 -1.057 4.443 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.218 -3.687 -2.630 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.207 -2.527 -2.643 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.980 2.650 -0.020 0.00 0.00 +0.128 C ATOM 41 C LIG 1 -4.174 2.992 -0.906 0.00 0.00 +0.035 C BRANCH 40 42 ATOM 42 N LIG 1 -3.429 2.660 1.409 0.00 0.00 -0.274 N ATOM 43 H LIG 1 -3.977 1.800 1.565 0.00 0.00 +0.158 HD BRANCH 42 44 ATOM 44 C LIG 1 -2.603 3.031 2.394 0.00 0.00 +0.167 C ATOM 45 N LIG 1 -1.864 3.329 3.233 0.00 0.00 -0.174 NA ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 9