REMARK Name = BDB054066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.481 0.033 1.126 0.00 0.00 -0.241 N ATOM 2 C LIG 1 -1.745 -1.312 0.816 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -0.578 -2.041 1.074 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -0.502 -3.407 0.877 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -1.651 -4.073 0.421 0.00 0.00 +0.057 A ATOM 6 C LIG 1 -2.847 -3.343 0.217 0.00 0.00 +0.014 A ATOM 7 N LIG 1 0.387 -1.160 1.580 0.00 0.00 -0.287 N ATOM 8 C LIG 1 -2.902 -1.958 0.425 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -0.164 0.145 1.639 0.00 0.00 +0.336 A ATOM 10 O LIG 1 0.440 1.139 2.013 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.650 4.399 0.084 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -4.977 3.140 -0.364 0.00 0.00 -0.005 A ATOM 13 C LIG 1 -3.945 2.510 0.343 0.00 0.00 +0.172 A ATOM 14 C LIG 1 -3.309 1.341 -0.044 0.00 0.00 +0.066 A ATOM 15 C LIG 1 -2.358 1.096 1.000 0.00 0.00 +0.192 A ATOM 16 N LIG 1 -2.379 2.104 1.886 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 -3.675 0.771 -1.281 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -4.700 1.367 -2.027 0.00 0.00 +0.001 A ATOM 19 O LIG 1 -3.392 2.952 1.500 0.00 0.00 -0.352 OA ATOM 20 C LIG 1 -5.342 2.520 -1.572 0.00 0.00 +0.007 A ENDBRANCH 1 15 BRANCH 5 21 ATOM 21 C LIG 1 -1.631 -5.569 0.210 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -2.042 -6.250 1.313 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -0.391 -6.047 -0.087 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -2.440 -5.973 -0.807 0.00 0.00 -0.166 F ENDBRANCH 5 21 BRANCH 7 25 ATOM 25 C LIG 1 1.748 -1.479 1.930 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 2.672 -1.414 0.734 0.00 0.00 -0.024 A ATOM 27 C LIG 1 3.083 -0.164 0.229 0.00 0.00 +0.052 A ATOM 28 C LIG 1 3.909 -0.075 -0.897 0.00 0.00 +0.140 A ATOM 29 C LIG 1 4.313 -1.260 -1.530 0.00 0.00 +0.083 A ATOM 30 CL LIG 1 5.319 -1.234 -2.938 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 3.920 -2.505 -1.034 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.104 -2.582 0.095 0.00 0.00 +0.007 A BRANCH 28 33 ATOM 33 O LIG 1 4.336 1.100 -1.456 0.00 0.00 -0.476 OA BRANCH 33 34 ATOM 34 C LIG 1 4.295 2.291 -0.675 0.00 0.00 +0.278 C ATOM 35 C LIG 1 4.685 3.442 -1.598 0.00 0.00 +0.064 C BRANCH 34 36 ATOM 36 C LIG 1 5.238 2.317 0.528 0.00 0.00 +0.346 C ATOM 37 O LIG 1 5.048 2.923 1.572 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 6.384 1.628 0.349 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 6.875 1.751 1.186 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 8