REMARK Name = BDB004402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.805 2.988 0.440 0.00 0.00 +0.066 C ATOM 2 C UNK A 0 -0.806 1.534 0.053 0.00 0.00 +0.047 A ATOM 3 C UNK A 1 -1.985 0.886 -0.389 0.00 0.00 +0.007 A ATOM 4 C UNK A 1 -1.895 -0.486 -0.730 0.00 0.00 +0.028 A ATOM 5 C UNK A 1 -3.054 -1.159 -1.174 0.00 0.00 +0.012 A ATOM 6 C UNK A 1 -4.279 -0.503 -1.283 0.00 0.00 +0.001 A ATOM 7 C UNK A 1 -4.373 0.841 -0.950 0.00 0.00 +0.001 A ATOM 8 C UNK A 1 -0.656 -1.139 -0.617 0.00 0.00 +0.155 A ATOM 9 C UNK A 1 0.442 -0.404 -0.173 0.00 0.00 +0.167 A ATOM 10 C UNK A 1 -3.241 1.528 -0.508 0.00 0.00 +0.010 A ATOM 11 N UNK A 1 0.395 0.913 0.163 0.00 0.00 -0.243 NA ENDROOT BRANCH 9 12 ATOM 12 C UNK A 1 1.785 -1.052 -0.030 0.00 0.00 +0.266 C ATOM 13 N UNK A 1 2.792 -0.214 0.397 0.00 0.00 -0.299 N ATOM 14 H UNK A 1 2.481 0.693 0.739 0.00 0.00 +0.150 HD ATOM 15 O UNK A 1 1.936 -2.246 -0.270 0.00 0.00 -0.268 OA BRANCH 13 16 ATOM 16 C UNK A 1 4.081 -0.725 0.822 0.00 0.00 +0.225 C BRANCH 16 17 ATOM 17 C UNK A 1 4.078 -1.035 2.310 0.00 0.00 +0.322 C ATOM 18 O UNK A 1 3.279 -0.638 3.144 0.00 0.00 -0.249 OA BRANCH 17 19 ATOM 19 O UNK A 1 5.132 -1.791 2.683 0.00 0.00 -0.480 OA ATOM 20 H UNK A 1 5.003 -1.915 3.647 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 12 BRANCH 8 21 ATOM 21 O UNK A 1 -0.576 -2.471 -0.946 0.00 0.00 -0.504 OA ATOM 22 H UNK A 1 0.347 -2.777 -0.795 0.00 0.00 +0.292 HD ENDBRANCH 8 21 TORSDOF 5