REMARK Name = BDB017508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.719 -1.588 -1.123 0.00 0.00 +0.162 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.582 -2.568 0.944 0.00 0.00 +0.126 A ATOM 3 C LIG 1 -1.664 -1.889 0.357 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -2.738 -1.493 1.174 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -2.730 -1.756 2.542 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.663 -2.443 3.109 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.598 -2.861 2.311 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 0.437 -2.946 0.110 0.00 0.00 -0.488 OA BRANCH 8 9 ATOM 9 C LIG 1 1.778 -2.854 0.619 0.00 0.00 +0.256 C BRANCH 9 12 ATOM 10 C LIG 1 4.535 -1.538 -0.151 0.00 0.00 +0.039 C ATOM 11 C LIG 1 3.352 -0.823 0.441 0.00 0.00 -0.073 C ATOM 12 C LIG 1 2.194 -1.417 0.792 0.00 0.00 +0.012 C BRANCH 11 13 ATOM 13 C LIG 1 3.527 0.669 0.668 0.00 0.00 +0.041 C BRANCH 13 14 ATOM 14 C LIG 1 3.809 1.437 -0.619 0.00 0.00 +0.125 C BRANCH 14 15 ATOM 15 C LIG 1 3.393 2.873 -0.475 0.00 0.00 +0.305 C ATOM 16 O LIG 1 4.146 3.751 -0.071 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 2.109 3.114 -0.808 0.00 0.00 -0.481 OA ATOM 18 H LIG 1 1.603 2.333 -1.150 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 N LIG 1 -0.667 -0.688 -1.592 0.00 0.00 -0.323 N ATOM 20 C LIG 1 -0.458 0.623 -1.193 0.00 0.00 +0.141 A ATOM 21 N LIG 1 0.609 1.126 -1.794 0.00 0.00 -0.236 NA ATOM 22 C LIG 1 1.010 0.173 -2.694 0.00 0.00 +0.134 A ATOM 23 C LIG 1 0.246 -0.966 -2.591 0.00 0.00 +0.036 A ATOM 24 C LIG 1 0.330 -2.243 -3.340 0.00 0.00 +0.065 C BRANCH 20 25 ATOM 25 C LIG 1 -1.296 1.357 -0.251 0.00 0.00 +0.018 A ATOM 26 C LIG 1 -0.838 1.631 1.039 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -1.653 2.318 1.943 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -2.926 2.756 1.568 0.00 0.00 +0.130 A ATOM 29 C LIG 1 -3.372 2.515 0.268 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -2.559 1.820 -0.637 0.00 0.00 +0.015 A BRANCH 28 31 ATOM 31 O LIG 1 -3.613 3.401 2.556 0.00 0.00 -0.406 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.934 3.826 2.272 0.00 0.00 +0.575 C ATOM 33 F LIG 1 -5.455 4.395 3.382 0.00 0.00 -0.133 F ATOM 34 F LIG 1 -4.949 4.743 1.281 0.00 0.00 -0.133 F ATOM 35 F LIG 1 -5.718 2.780 1.932 0.00 0.00 -0.133 F ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 20 25 ENDBRANCH 1 19 TORSDOF 12