REMARK Name = BDB042916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -2.561 -1.390 -1.385 0.00 0.00 -0.310 N ATOM 2 C UNK A 0 -1.821 -0.483 -0.479 0.00 0.00 +0.116 C ATOM 3 C UNK A 0 -0.359 -0.927 -0.570 0.00 0.00 +0.013 C ATOM 4 C UNK A 0 0.574 0.072 -1.315 0.00 0.00 +0.094 C ATOM 5 N UNK A 0 0.920 0.632 0.008 0.00 0.00 -0.298 NA ATOM 6 C UNK A 0 0.553 -0.642 0.653 0.00 0.00 +0.094 C ATOM 7 C UNK A 0 -0.413 -2.341 -1.122 0.00 0.00 +0.030 C ATOM 8 C UNK A 0 -1.591 -2.252 -2.086 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C UNK A 0 -4.597 -1.357 -2.758 0.00 0.00 +0.280 A ATOM 10 C UNK A 0 -3.406 -0.756 -2.319 0.00 0.00 +0.187 A ATOM 11 N UNK A 0 -2.998 0.419 -2.851 0.00 0.00 -0.214 NA ATOM 12 C UNK A 0 -3.787 0.936 -3.806 0.00 0.00 +0.247 A ATOM 13 N UNK A 0 -4.918 0.382 -4.277 0.00 0.00 -0.134 NA ATOM 14 N UNK A 0 -5.325 -0.796 -3.749 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O UNK A 0 -5.058 -2.583 -2.333 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C UNK A 0 -6.009 -2.041 -0.129 0.00 0.00 +0.082 A ATOM 17 C UNK A 0 -5.179 -2.787 -0.978 0.00 0.00 +0.143 A ATOM 18 C UNK A 0 -4.483 -3.891 -0.464 0.00 0.00 +0.050 A ATOM 19 C UNK A 0 -4.575 -4.217 0.889 0.00 0.00 +0.042 A ATOM 20 C UNK A 0 -5.397 -3.464 1.718 0.00 0.00 +0.124 A ATOM 21 F UNK A 0 -5.503 -3.792 3.012 0.00 0.00 -0.205 F ATOM 22 C UNK A 0 -6.130 -2.395 1.222 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N UNK A 0 -6.742 0.338 -0.207 0.00 0.00 -0.295 N ATOM 24 C UNK A 0 -6.905 -0.987 -0.639 0.00 0.00 +0.250 C ATOM 25 O UNK A 0 -7.806 -1.354 -1.389 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C UNK A 0 -5.625 0.821 0.638 0.00 0.00 +0.070 C ATOM 27 C UNK A 0 -6.097 1.212 2.039 0.00 0.00 +0.028 C ATOM 28 C UNK A 0 -4.857 1.981 -0.004 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C UNK A 0 -9.066 1.139 0.176 0.00 0.00 +0.024 C ATOM 30 C UNK A 0 -7.781 1.283 -0.629 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C UNK A 0 2.332 1.067 0.120 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C UNK A 0 2.401 2.038 1.346 0.00 0.00 -0.000 C ATOM 33 C UNK A 0 3.435 3.158 1.174 0.00 0.00 +0.009 C ATOM 34 C UNK A 0 2.594 1.344 2.696 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C UNK A 0 3.397 -0.064 0.090 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C UNK A 0 4.841 0.417 -0.091 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C UNK A 0 5.777 -0.758 -0.403 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N UNK A 1 7.157 -0.367 -0.694 0.00 0.00 -0.309 NA ATOM 39 H UNK A 1 7.156 0.234 -1.519 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C UNK A 1 7.871 0.330 0.397 0.00 0.00 +0.105 C BRANCH 40 41 ATOM 41 C UNK A 1 9.305 0.662 -0.097 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 O UNK A 1 10.007 1.427 0.891 0.00 0.00 -0.381 OA ATOM 43 C UNK A 1 11.325 1.746 0.460 0.00 0.00 +0.194 C ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 C UNK A 1 7.950 -0.458 1.729 0.00 0.00 +0.176 C BRANCH 44 45 ATOM 45 O UNK A 1 8.451 0.349 2.795 0.00 0.00 -0.393 OA ATOM 46 H UNK A 1 9.209 0.854 2.430 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17