REMARK Name = BDB007698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.433 -0.027 2.102 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.125 -0.800 1.201 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -1.172 -1.192 0.963 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.401 -1.665 0.099 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.159 -1.320 0.273 0.00 0.00 +0.041 A ATOM 6 C LIG 1 2.292 -0.538 0.041 0.00 0.00 +0.056 A ATOM 7 C LIG 1 3.268 -1.016 -0.817 0.00 0.00 +0.120 A ATOM 8 N LIG 1 3.151 -2.204 -1.441 0.00 0.00 -0.240 NA ATOM 9 C LIG 1 2.056 -2.952 -1.188 0.00 0.00 +0.113 A ATOM 10 C LIG 1 1.038 -2.562 -0.342 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 N LIG 1 4.415 -0.298 -1.131 0.00 0.00 -0.325 N ATOM 12 H LIG 1 4.936 -0.904 -1.765 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 5.233 0.181 -0.010 0.00 0.00 +0.087 C ATOM 14 C LIG 1 6.357 1.103 -0.536 0.00 0.00 +0.107 C ATOM 15 N LIG 1 7.590 0.607 0.095 0.00 0.00 -0.293 NA ATOM 16 C LIG 1 7.412 -0.842 0.186 0.00 0.00 +0.086 C ATOM 17 C LIG 1 5.982 -0.964 0.683 0.00 0.00 +0.039 C BRANCH 15 18 ATOM 18 C LIG 1 8.817 0.982 -0.642 0.00 0.00 +0.198 C BRANCH 18 19 ATOM 19 C LIG 1 9.125 2.484 -0.804 0.00 0.00 +0.402 C ATOM 20 F LIG 1 8.195 3.107 -1.563 0.00 0.00 -0.169 F ATOM 21 F LIG 1 10.320 2.652 -1.421 0.00 0.00 -0.169 F ATOM 22 F LIG 1 9.191 3.121 0.385 0.00 0.00 -0.169 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 -2.290 -0.760 1.798 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -2.603 0.745 1.661 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -1.732 1.521 2.498 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -0.838 1.115 2.442 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.053 1.069 2.086 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.101 0.407 1.283 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -5.147 0.954 -0.090 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.319 0.452 -0.908 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.456 -0.090 -0.285 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -8.539 -0.522 -1.064 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.504 -0.392 -2.451 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.388 0.164 -3.071 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.483 -0.260 1.211 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -6.301 0.587 -2.305 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.418 0.588 1.919 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10