REMARK Name = BDB044277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 2.021 1.065 -1.308 0.00 0.00 -0.303 N ATOM 2 H UNK A 1 2.064 0.715 -2.259 0.00 0.00 +0.149 HD ATOM 3 C UNK A 1 2.575 0.276 -0.321 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 2.223 0.349 0.857 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C UNK A 1 0.862 3.107 -1.991 0.00 0.00 +0.038 C ATOM 6 C UNK A 1 0.910 1.956 -0.994 0.00 0.00 +0.156 C BRANCH 6 7 ATOM 7 C UNK A 1 -0.424 1.180 -1.027 0.00 0.00 +0.234 C ATOM 8 N UNK A 1 -1.463 1.805 -0.363 0.00 0.00 -0.304 N ATOM 9 H UNK A 1 -1.364 2.800 -0.194 0.00 0.00 +0.149 HD ATOM 10 O UNK A 1 -0.570 0.117 -1.628 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C UNK A 1 -2.834 1.319 -0.505 0.00 0.00 +0.136 C BRANCH 11 12 ATOM 12 C UNK A 1 -3.415 2.063 -1.706 0.00 0.00 +0.245 C ATOM 13 O UNK A 1 -3.094 3.209 -2.020 0.00 0.00 -0.299 OA ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C UNK A 1 -3.643 1.625 0.764 0.00 0.00 +0.036 C BRANCH 14 15 ATOM 15 C UNK A 1 -4.767 0.620 1.130 0.00 0.00 -0.026 C ATOM 16 C UNK A 1 -5.783 0.414 -0.019 0.00 0.00 +0.010 C ATOM 17 C UNK A 1 -6.908 -0.546 0.409 0.00 0.00 -0.010 C ATOM 18 C UNK A 1 -7.642 0.036 1.627 0.00 0.00 +0.007 C ATOM 19 C UNK A 1 -6.658 0.218 2.793 0.00 0.00 -0.010 C ATOM 20 C UNK A 1 -6.045 -1.141 3.162 0.00 0.00 +0.007 C ATOM 21 C UNK A 1 -5.304 -1.728 1.951 0.00 0.00 -0.010 C ATOM 22 C UNK A 1 -6.295 -1.904 0.788 0.00 0.00 +0.007 C ATOM 23 C UNK A 1 -5.537 1.177 2.361 0.00 0.00 +0.010 C ATOM 24 C UNK A 1 -4.183 -0.764 1.522 0.00 0.00 +0.010 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 3 25 ATOM 25 C UNK A 1 3.664 -0.711 -0.797 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 N UNK A 1 4.394 -1.141 0.394 0.00 0.00 -0.269 N ATOM 27 H UNK A 1 3.840 -1.435 1.190 0.00 0.00 +0.153 HD ATOM 28 C UNK A 0 5.559 -0.538 0.761 0.00 0.00 +0.401 C ATOM 29 O UNK A 0 6.239 0.170 0.037 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O UNK A 0 5.819 -0.852 2.050 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C UNK A 0 6.995 -0.329 2.717 0.00 0.00 +0.107 C ATOM 32 C UNK A 0 8.282 -0.829 2.052 0.00 0.00 +0.055 C ATOM 33 C UNK A 0 6.924 -0.903 4.141 0.00 0.00 +0.055 C ATOM 34 C UNK A 0 6.953 1.201 2.805 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C UNK A 1 3.053 -1.926 -1.510 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C UNK A 1 2.771 -1.693 -2.977 0.00 0.00 -0.045 A ATOM 37 C UNK A 1 1.457 -1.701 -3.460 0.00 0.00 +0.004 A ATOM 38 C UNK A 1 1.196 -1.463 -4.810 0.00 0.00 +0.000 A ATOM 39 C UNK A 1 2.247 -1.226 -5.693 0.00 0.00 +0.000 A ATOM 40 C UNK A 1 3.560 -1.232 -5.228 0.00 0.00 +0.000 A ATOM 41 C UNK A 1 3.822 -1.467 -3.878 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 3 25 TORSDOF 12