REMARK Name = BDB044276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -0.741 -2.767 -0.787 0.00 0.00 -0.303 N ATOM 2 H UNK A 1 -0.844 -3.013 -1.765 0.00 0.00 +0.149 HD ATOM 3 C UNK A 1 -1.564 -1.770 -0.296 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 -1.302 -1.139 0.726 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C UNK A 1 0.959 -4.441 -0.220 0.00 0.00 +0.038 C ATOM 6 C UNK A 1 0.593 -2.963 -0.232 0.00 0.00 +0.156 C BRANCH 6 7 ATOM 7 C UNK A 1 1.590 -2.188 -1.113 0.00 0.00 +0.234 C ATOM 8 N UNK A 1 2.776 -1.871 -0.494 0.00 0.00 -0.304 N ATOM 9 H UNK A 1 3.003 -2.336 0.380 0.00 0.00 +0.149 HD ATOM 10 O UNK A 1 1.350 -1.908 -2.288 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C UNK A 1 3.900 -1.298 -1.224 0.00 0.00 +0.136 C BRANCH 11 12 ATOM 12 C UNK A 1 5.033 -2.317 -1.196 0.00 0.00 +0.245 C ATOM 13 O UNK A 1 5.093 -3.253 -0.400 0.00 0.00 -0.299 OA ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C UNK A 1 4.375 0.014 -0.593 0.00 0.00 +0.030 C BRANCH 14 15 ATOM 15 C UNK A 1 3.338 1.134 -0.758 0.00 0.00 +0.006 C BRANCH 15 16 ATOM 16 C UNK A 1 3.739 2.505 -0.176 0.00 0.00 -0.011 C ATOM 17 C UNK A 1 3.775 2.494 1.364 0.00 0.00 +0.003 C ATOM 18 C UNK A 1 4.482 3.731 1.903 0.00 0.00 +0.000 C ATOM 19 C UNK A 1 5.942 3.796 1.452 0.00 0.00 +0.000 C ATOM 20 C UNK A 1 6.216 3.036 0.154 0.00 0.00 +0.000 C ATOM 21 C UNK A 1 5.026 3.082 -0.799 0.00 0.00 +0.003 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 3 22 ATOM 22 C UNK A 1 -2.829 -1.510 -1.141 0.00 0.00 +0.166 C BRANCH 22 23 ATOM 23 N UNK A 1 -3.833 -0.867 -0.304 0.00 0.00 -0.269 N ATOM 24 H UNK A 1 -3.563 0.001 0.145 0.00 0.00 +0.153 HD ATOM 25 C UNK A 0 -4.706 -1.603 0.435 0.00 0.00 +0.401 C ATOM 26 O UNK A 0 -4.928 -2.792 0.275 0.00 0.00 -0.226 OA BRANCH 25 27 ATOM 27 O UNK A 0 -5.266 -0.801 1.368 0.00 0.00 -0.445 OA BRANCH 27 28 ATOM 28 C UNK A 0 -6.222 -1.329 2.322 0.00 0.00 +0.107 C ATOM 29 C UNK A 0 -6.608 -0.125 3.195 0.00 0.00 +0.055 C ATOM 30 C UNK A 0 -7.482 -1.849 1.620 0.00 0.00 +0.055 C ATOM 31 C UNK A 0 -5.583 -2.397 3.217 0.00 0.00 +0.055 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C UNK A 1 -2.511 -0.704 -2.412 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C UNK A 1 -2.116 0.739 -2.183 0.00 0.00 -0.045 A ATOM 34 C UNK A 1 -0.772 1.096 -2.020 0.00 0.00 +0.004 A ATOM 35 C UNK A 1 -0.416 2.427 -1.796 0.00 0.00 +0.000 A ATOM 36 C UNK A 1 -1.398 3.413 -1.732 0.00 0.00 +0.000 A ATOM 37 C UNK A 1 -2.738 3.070 -1.897 0.00 0.00 +0.000 A ATOM 38 C UNK A 1 -3.096 1.741 -2.122 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 3 22 TORSDOF 13