REMARK Name = BDB031952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.362 -0.320 1.019 0.00 0.00 +0.121 C ATOM 2 C LIG 1 1.780 1.028 0.425 0.00 0.00 +0.050 C ATOM 3 C LIG 1 0.689 2.069 0.604 0.00 0.00 +0.110 C ATOM 4 N LIG 1 -0.552 1.661 -0.050 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -1.481 2.653 -0.351 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -1.366 3.823 0.008 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.764 0.226 -0.253 0.00 0.00 +0.110 C ATOM 8 C LIG 1 -0.140 -0.595 0.872 0.00 0.00 +0.050 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.684 2.299 -1.121 0.00 0.00 +0.072 A ATOM 10 C LIG 1 -2.582 1.850 -2.433 0.00 0.00 +0.135 A ATOM 11 F LIG 1 -1.387 1.690 -3.019 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.729 1.562 -3.166 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.989 1.727 -2.583 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -5.109 2.179 -1.260 0.00 0.00 -0.041 A ATOM 15 C LIG 1 -3.943 2.481 -0.537 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 -6.466 2.356 -0.614 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 -6.686 1.390 0.546 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -7.210 0.022 0.295 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -7.346 -0.818 1.400 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.832 -2.123 1.251 0.00 0.00 +0.014 A ATOM 21 C LIG 1 -8.187 -2.591 -0.013 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -8.057 -1.757 -1.122 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.980 -0.318 2.735 0.00 0.00 +0.272 A ATOM 24 O LIG 1 -7.075 -1.027 3.731 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 -6.532 0.979 2.791 0.00 0.00 -0.242 N ATOM 26 H LIG 1 -6.275 1.344 3.703 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 -7.571 -0.453 -0.972 0.00 0.00 +0.010 A ATOM 28 N LIG 1 -6.375 1.819 1.734 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 29 ATOM 29 O LIG 1 2.108 -1.334 0.330 0.00 0.00 -0.373 OA BRANCH 29 30 ATOM 30 C LIG 1 2.458 -2.465 1.136 0.00 0.00 +0.204 C BRANCH 30 32 ATOM 31 C LIG 1 4.375 -3.564 2.351 0.00 0.00 +0.054 C ATOM 32 C LIG 1 3.720 -2.230 1.993 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 C LIG 1 4.769 -1.309 1.311 0.00 0.00 +0.251 C ATOM 34 N LIG 1 5.078 -1.625 0.002 0.00 0.00 -0.283 N ATOM 35 H LIG 1 4.477 -2.303 -0.452 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 5.286 -0.410 1.977 0.00 0.00 -0.272 OA BRANCH 34 37 ATOM 37 C LIG 1 6.015 -0.991 -0.839 0.00 0.00 +0.034 A ATOM 38 C LIG 1 6.880 0.025 -0.427 0.00 0.00 +0.037 A ATOM 39 C LIG 1 7.797 0.616 -1.324 0.00 0.00 +0.074 A ATOM 40 C LIG 1 7.839 0.165 -2.654 0.00 0.00 +0.064 A ATOM 41 C LIG 1 6.974 -0.855 -3.068 0.00 0.00 +0.021 A ATOM 42 C LIG 1 6.071 -1.426 -2.167 0.00 0.00 +0.024 A BRANCH 39 43 ATOM 43 C LIG 1 8.718 1.714 -0.850 0.00 0.00 +0.419 C ATOM 44 F LIG 1 8.539 2.053 0.457 0.00 0.00 -0.166 F ATOM 45 F LIG 1 10.029 1.372 -0.965 0.00 0.00 -0.166 F ATOM 46 F LIG 1 8.559 2.868 -1.555 0.00 0.00 -0.166 F ENDBRANCH 39 43 BRANCH 40 47 ATOM 47 C LIG 1 8.753 0.721 -3.613 0.00 0.00 +0.100 C ATOM 48 N LIG 1 9.487 1.157 -4.398 0.00 0.00 -0.191 NA ENDBRANCH 40 47 ENDBRANCH 34 37 ENDBRANCH 32 33 BRANCH 32 49 ATOM 49 O LIG 1 3.319 -1.628 3.237 0.00 0.00 -0.377 OA ATOM 50 H LIG 1 4.042 -1.010 3.479 0.00 0.00 +0.211 HD ENDBRANCH 32 49 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 11