REMARK Name = BDB041702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.203 -0.265 -1.517 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.587 0.044 -0.905 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.579 -1.071 -1.330 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.652 -0.781 -1.869 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.198 -2.399 -1.031 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.815 -2.616 -0.879 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.117 -3.768 -0.516 0.00 0.00 -0.218 N ATOM 8 N LIG 1 1.185 -3.677 -0.915 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 1.355 -2.390 -1.214 0.00 0.00 +0.141 A ATOM 10 C LIG 1 0.151 -1.671 -1.174 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.219 1.723 0.726 0.00 0.00 -0.030 A ATOM 12 C LIG 1 1.150 0.912 0.314 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.947 0.604 -1.042 0.00 0.00 -0.037 A ATOM 14 C LIG 1 1.856 1.117 -1.983 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.930 1.913 -1.582 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.110 2.215 -0.235 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.417 2.051 2.183 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.676 1.878 3.158 0.00 0.00 +0.242 C ATOM 19 N LIG 1 3.517 1.288 2.729 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.482 0.282 2.630 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.884 3.087 3.141 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.453 -0.215 4.232 0.00 0.00 +0.020 C ATOM 23 C LIG 1 5.749 0.931 3.592 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 7.137 1.424 3.296 0.00 0.00 +0.195 C BRANCH 24 25 ATOM 25 O LIG 1 8.122 0.461 3.666 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 8.985 0.883 3.518 0.00 0.00 +0.210 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 27 ATOM 27 C LIG 1 -0.521 -4.878 0.274 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -1.577 -4.766 1.185 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -1.939 -5.858 1.975 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.241 -7.061 1.869 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.170 -7.170 0.984 0.00 0.00 +0.002 A ATOM 32 C LIG 1 0.199 -6.079 0.195 0.00 0.00 +0.028 A ENDBRANCH 7 27 BRANCH 2 33 ATOM 33 N LIG 1 -2.122 1.337 -1.345 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -2.796 1.290 -2.103 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.202 2.404 -0.477 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -1.760 2.382 0.665 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.900 3.616 -0.989 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -2.939 3.925 -2.357 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -3.599 5.081 -2.810 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -4.201 5.932 -1.870 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -4.147 5.636 -0.507 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -3.495 4.484 -0.067 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -3.609 5.435 -4.277 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -3.424 4.357 -5.088 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.625 6.319 -4.600 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.777 6.007 -4.681 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 2 33 BRANCH 5 47 ATOM 47 C LIG 1 -3.141 -3.459 -1.411 0.00 0.00 +0.112 C ATOM 48 C LIG 1 -4.409 -3.480 -0.566 0.00 0.00 +0.025 C ENDBRANCH 5 47 TORSDOF 11