REMARK Name = BDB043133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.912 0.564 0.928 0.00 0.00 +0.092 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.165 -0.879 0.742 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -2.385 -1.456 1.077 0.00 0.00 +0.146 HD BRANCH 2 4 ATOM 4 C LIG 1 -4.377 -1.461 1.157 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -4.454 -2.854 1.388 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.663 -3.471 1.752 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -6.830 -2.718 1.838 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -6.788 -1.357 1.559 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -5.579 -0.741 1.213 0.00 0.00 +0.023 A BRANCH 5 10 ATOM 10 C LIG 1 -3.229 -3.692 1.301 0.00 0.00 +0.195 C ATOM 11 O LIG 1 -2.197 -3.305 1.846 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 -3.234 -4.981 0.561 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -2.354 -5.991 0.971 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -2.329 -7.214 0.299 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.173 -7.427 -0.791 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.037 -6.417 -1.215 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -4.066 -5.192 -0.545 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -1.472 0.806 1.462 0.00 0.00 +0.059 C BRANCH 18 22 ATOM 19 C LIG 1 1.815 -0.222 -1.174 0.00 0.00 +0.121 A ATOM 20 C LIG 1 1.301 1.072 -1.161 0.00 0.00 +0.046 A ATOM 21 C LIG 1 0.243 1.402 -0.306 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -0.324 0.444 0.545 0.00 0.00 -0.045 A ATOM 23 C LIG 1 0.211 -0.849 0.540 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.268 -1.175 -0.314 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 O LIG 1 2.839 -0.685 -1.951 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 3.400 0.170 -2.945 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 4.529 1.045 -2.399 0.00 0.00 +0.100 C BRANCH 27 30 ATOM 28 C LIG 1 6.526 -1.375 -3.716 0.00 0.00 +0.088 C ATOM 29 C LIG 1 6.484 -0.684 -2.415 0.00 0.00 +0.126 A ATOM 30 C LIG 1 5.688 0.289 -1.845 0.00 0.00 +0.086 A ATOM 31 N LIG 1 6.147 0.563 -0.574 0.00 0.00 -0.214 NA ATOM 32 C LIG 1 7.164 -0.261 -0.405 0.00 0.00 +0.228 A ATOM 33 O LIG 1 7.428 -1.048 -1.496 0.00 0.00 -0.440 OA BRANCH 32 34 ATOM 34 C LIG 1 8.030 -0.430 0.759 0.00 0.00 +0.037 A ATOM 35 C LIG 1 9.105 -1.330 0.764 0.00 0.00 +0.013 A ATOM 36 C LIG 1 9.918 -1.466 1.893 0.00 0.00 +0.001 A ATOM 37 C LIG 1 9.665 -0.704 3.033 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.601 0.194 3.045 0.00 0.00 +0.001 A ATOM 39 C LIG 1 7.789 0.329 1.916 0.00 0.00 +0.013 A ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 1 40 ATOM 40 C LIG 1 -3.198 1.317 -0.393 0.00 0.00 +0.127 C BRANCH 40 41 ATOM 41 N LIG 1 -3.096 2.765 -0.282 0.00 0.00 -0.310 N ATOM 42 H LIG 1 -2.320 3.211 -0.769 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -4.058 3.515 0.347 0.00 0.00 +0.245 C ATOM 44 O LIG 1 -5.036 3.010 0.890 0.00 0.00 -0.270 OA BRANCH 43 45 ATOM 45 C LIG 1 -3.871 4.992 0.422 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -3.341 5.807 -0.588 0.00 0.00 +0.071 A ATOM 47 C LIG 1 -3.274 7.201 -0.409 0.00 0.00 +0.016 A ATOM 48 C LIG 1 -3.732 7.787 0.771 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -4.268 6.987 1.776 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -4.342 5.603 1.600 0.00 0.00 +0.014 A BRANCH 46 51 ATOM 51 C LIG 1 -2.827 5.276 -1.858 0.00 0.00 +0.338 C ATOM 52 O LIG 1 -1.964 4.426 -1.978 0.00 0.00 -0.245 OA BRANCH 51 53 ATOM 53 O LIG 1 -3.426 5.860 -2.909 0.00 0.00 -0.477 OA ATOM 54 H LIG 1 -3.048 5.423 -3.700 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 46 51 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 16