REMARK Name = BDB006527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.289 3.490 -1.748 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.293 2.147 -2.023 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.421 0.912 -2.124 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.509 -0.096 -2.385 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.121 -1.438 -2.547 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.236 -1.755 -2.438 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.184 -0.769 -2.163 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.756 0.505 -2.433 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.787 0.569 -2.018 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.637 1.866 -2.226 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.804 2.794 -2.218 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.613 -1.173 -2.053 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.402 -0.392 -1.234 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.928 0.196 -0.562 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.019 -2.169 -2.641 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.779 -0.761 -0.925 0.00 0.00 +0.104 C ATOM 17 C LIG 1 6.704 -0.576 -2.133 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.282 0.057 0.262 0.00 0.00 +0.014 A ATOM 19 C LIG 1 6.765 -0.561 1.436 0.00 0.00 +0.135 A ATOM 20 C LIG 1 7.206 0.237 2.500 0.00 0.00 +0.046 A ATOM 21 C LIG 1 7.176 1.631 2.408 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.710 2.245 1.253 0.00 0.00 +0.001 A ATOM 23 C LIG 1 6.267 1.465 0.188 0.00 0.00 +0.009 A BRANCH 19 24 ATOM 24 O LIG 1 6.767 -1.928 1.437 0.00 0.00 -0.405 OA BRANCH 24 25 ATOM 25 C LIG 1 7.232 -2.608 2.590 0.00 0.00 +0.575 C ATOM 26 F LIG 1 8.525 -2.312 2.842 0.00 0.00 -0.133 F ATOM 27 F LIG 1 7.143 -3.939 2.373 0.00 0.00 -0.133 F ATOM 28 F LIG 1 6.481 -2.308 3.670 0.00 0.00 -0.133 F ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 -3.008 -0.201 -2.714 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -3.880 -0.380 -1.492 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -5.248 -0.087 -1.563 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -6.077 -0.272 -0.452 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.563 -0.760 0.760 0.00 0.00 -0.017 A ATOM 34 C LIG 1 -4.198 -1.073 0.819 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -3.368 -0.890 -0.291 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -6.439 -0.944 1.930 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -6.231 -0.300 3.169 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -7.072 -0.560 4.265 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -8.144 -1.440 4.137 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -8.376 -2.070 2.919 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.532 -1.828 1.832 0.00 0.00 +0.009 A BRANCH 37 42 ATOM 42 C LIG 1 -5.135 0.667 3.414 0.00 0.00 +0.337 C ATOM 43 O LIG 1 -4.399 0.593 4.383 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -5.102 1.683 2.528 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -5.749 1.609 1.802 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 37 42 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 10