REMARK Name = BDB054056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.626 -1.783 1.158 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -0.887 -2.512 -0.006 0.00 0.00 +0.071 A ATOM 3 C LIG 1 -1.835 -1.810 -0.758 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.284 -2.327 -1.961 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -1.753 -3.547 -2.402 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.791 -4.252 -1.642 0.00 0.00 +0.057 A ATOM 7 N LIG 1 -2.166 -0.633 -0.044 0.00 0.00 -0.241 N ATOM 8 C LIG 1 -0.350 -3.717 -0.421 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -1.392 -0.595 1.142 0.00 0.00 +0.336 A ATOM 10 O LIG 1 -1.325 0.271 2.000 0.00 0.00 -0.246 OA ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.042 0.352 -0.500 0.00 0.00 +0.192 A ATOM 12 C LIG 1 -3.646 1.437 0.231 0.00 0.00 +0.066 A ATOM 13 C LIG 1 -4.385 2.120 -0.722 0.00 0.00 +0.173 A ATOM 14 C LIG 1 -5.151 3.267 -0.494 0.00 0.00 +0.095 A ATOM 15 C LIG 1 -5.179 3.746 0.816 0.00 0.00 +0.124 A ATOM 16 C LIG 1 -4.473 3.079 1.820 0.00 0.00 +0.046 A ATOM 17 O LIG 1 -4.262 1.498 -1.915 0.00 0.00 -0.352 OA ATOM 18 C LIG 1 -3.712 1.928 1.550 0.00 0.00 +0.019 A ATOM 19 N LIG 1 -3.458 0.397 -1.780 0.00 0.00 -0.059 NA BRANCH 15 20 ATOM 20 O LIG 1 -5.868 4.849 1.245 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -6.579 5.588 0.259 0.00 0.00 +0.277 C ENDBRANCH 15 20 ENDBRANCH 7 11 BRANCH 6 22 ATOM 22 C LIG 1 -0.217 -5.550 -2.158 0.00 0.00 +0.417 C ATOM 23 F LIG 1 0.247 -6.360 -1.165 0.00 0.00 -0.166 F ATOM 24 F LIG 1 0.832 -5.353 -3.002 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -1.123 -6.294 -2.850 0.00 0.00 -0.166 F ENDBRANCH 6 22 BRANCH 1 26 ATOM 26 C LIG 1 0.345 -2.115 2.172 0.00 0.00 +0.162 C BRANCH 26 29 ATOM 27 C LIG 1 3.535 -0.471 0.844 0.00 0.00 +0.122 A ATOM 28 C LIG 1 2.217 -0.667 1.269 0.00 0.00 +0.051 A ATOM 29 C LIG 1 1.773 -1.920 1.720 0.00 0.00 -0.024 A ATOM 30 C LIG 1 2.688 -2.979 1.763 0.00 0.00 +0.005 A ATOM 31 C LIG 1 4.004 -2.790 1.344 0.00 0.00 +0.004 A ATOM 32 C LIG 1 4.428 -1.541 0.882 0.00 0.00 +0.046 A BRANCH 27 33 ATOM 33 O LIG 1 3.805 0.801 0.423 0.00 0.00 -0.478 OA BRANCH 33 34 ATOM 34 C LIG 1 5.099 1.095 -0.092 0.00 0.00 +0.281 C BRANCH 34 36 ATOM 35 C LIG 1 4.201 3.352 -0.935 0.00 0.00 +0.008 C ATOM 36 C LIG 1 5.270 2.622 -0.129 0.00 0.00 +0.053 C ENDBRANCH 34 36 BRANCH 34 37 ATOM 37 C LIG 1 5.410 0.519 -1.476 0.00 0.00 +0.346 C ATOM 38 O LIG 1 6.528 0.264 -1.900 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 4.330 0.322 -2.256 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 4.686 -0.044 -3.091 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 10