REMARK Name = BDB061281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -5.756 -2.557 2.315 0.00 0.00 -0.287 OA ATOM 2 C LIG 1 -4.915 -1.797 1.852 0.00 0.00 +0.197 A ATOM 3 C LIG 1 -3.683 -1.373 2.560 0.00 0.00 +0.106 A ATOM 4 C LIG 1 -2.832 -0.469 1.912 0.00 0.00 +0.151 A ATOM 5 C LIG 1 -1.636 -0.028 2.518 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -1.323 -0.513 3.793 0.00 0.00 +0.128 A ATOM 7 C LIG 1 -2.162 -1.411 4.453 0.00 0.00 +0.092 A ATOM 8 O LIG 1 -3.110 0.041 0.666 0.00 0.00 -0.454 OA ATOM 9 C LIG 1 -4.234 -0.391 -0.008 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -3.339 -1.840 3.835 0.00 0.00 +0.135 A ATOM 11 C LIG 1 -5.118 -1.259 0.497 0.00 0.00 +0.098 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.369 0.169 -1.367 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -5.609 0.584 -1.877 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -5.705 1.121 -3.163 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -4.564 1.251 -3.945 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -3.323 0.858 -3.460 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -3.227 0.322 -2.173 0.00 0.00 +0.015 A BRANCH 15 18 ATOM 18 O LIG 1 -4.706 1.779 -5.193 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -3.835 1.798 -5.622 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 9 12 BRANCH 6 20 ATOM 20 O LIG 1 -0.172 -0.093 4.399 0.00 0.00 -0.506 OA ATOM 21 H LIG 1 -0.093 -0.504 5.276 0.00 0.00 +0.292 HD ENDBRANCH 6 20 BRANCH 10 22 ATOM 22 O LIG 1 -4.144 -2.722 4.498 0.00 0.00 -0.506 OA ATOM 23 H LIG 1 -3.783 -2.936 5.372 0.00 0.00 +0.292 HD ENDBRANCH 10 22 BRANCH 5 24 ATOM 24 C LIG 1 -0.722 0.946 1.797 0.00 0.00 +0.127 C BRANCH 24 25 ATOM 25 N LIG 1 -0.052 0.359 0.621 0.00 0.00 -0.295 NA ATOM 26 C LIG 1 0.604 1.397 -0.201 0.00 0.00 +0.103 C ATOM 27 C LIG 1 2.132 1.546 -0.010 0.00 0.00 +0.120 C ATOM 28 N LIG 1 2.821 0.268 -0.251 0.00 0.00 -0.327 N ATOM 29 C LIG 1 2.029 -0.952 -0.018 0.00 0.00 +0.120 C ATOM 30 C LIG 1 0.912 -0.692 1.019 0.00 0.00 +0.103 C BRANCH 28 31 ATOM 31 C LIG 1 4.133 0.216 -0.687 0.00 0.00 +0.030 A ATOM 32 C LIG 1 5.008 1.304 -0.541 0.00 0.00 +0.023 A ATOM 33 C LIG 1 6.338 1.258 -0.982 0.00 0.00 +0.014 A ATOM 34 C LIG 1 6.848 0.106 -1.585 0.00 0.00 +0.055 A ATOM 35 C LIG 1 5.993 -0.988 -1.748 0.00 0.00 +0.014 A ATOM 36 C LIG 1 4.665 -0.928 -1.302 0.00 0.00 +0.023 A BRANCH 34 37 ATOM 37 C LIG 1 8.270 0.054 -2.082 0.00 0.00 +0.417 C ATOM 38 F LIG 1 8.822 -1.189 -1.995 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.109 0.879 -1.395 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.377 0.419 -3.389 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 8