REMARK Name = BDB054720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.486 -0.598 -1.526 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.065 0.551 -0.633 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.477 0.608 0.645 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.816 -0.509 1.567 0.00 0.00 +0.066 C ATOM 5 N LIG 1 0.730 1.890 1.112 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 0.385 2.807 0.231 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -0.277 2.165 -1.215 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 0.544 4.260 0.456 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.162 5.239 -0.475 0.00 0.00 +0.011 A ATOM 10 C LIG 1 0.338 6.603 -0.205 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.895 7.028 1.009 0.00 0.00 +0.055 A ATOM 12 C LIG 1 1.288 6.059 1.940 0.00 0.00 +0.013 A ATOM 13 C LIG 1 1.110 4.698 1.666 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 1.100 8.497 1.286 0.00 0.00 +0.417 C ATOM 15 F LIG 1 2.256 8.970 0.742 0.00 0.00 -0.166 F ATOM 16 F LIG 1 0.103 9.276 0.779 0.00 0.00 -0.166 F ATOM 17 F LIG 1 1.162 8.792 2.614 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 0.774 -0.959 -2.834 0.00 0.00 -0.117 S BRANCH 18 24 ATOM 19 C LIG 1 5.165 0.229 -0.180 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.227 -0.840 -0.670 0.00 0.00 -0.008 A ATOM 21 C LIG 1 4.464 -2.198 -0.396 0.00 0.00 +0.124 A ATOM 22 C LIG 1 3.571 -3.162 -0.873 0.00 0.00 +0.047 A ATOM 23 C LIG 1 2.446 -2.782 -1.611 0.00 0.00 +0.018 A ATOM 24 C LIG 1 2.192 -1.435 -1.873 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.098 -0.473 -1.422 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 5.590 -2.466 0.338 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 5.870 -3.838 0.628 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 7.152 -3.907 1.441 0.00 0.00 +0.343 C ATOM 29 O LIG 1 7.641 -4.948 1.856 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 7.712 -2.693 1.668 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 7.159 -1.997 1.250 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 -0.966 -1.849 -0.768 0.00 0.00 +0.020 C BRANCH 32 33 ATOM 33 C LIG 1 -1.639 -2.938 -1.618 0.00 0.00 +0.001 C BRANCH 33 34 ATOM 34 C LIG 1 -2.870 -2.502 -2.419 0.00 0.00 +0.000 C BRANCH 34 35 ATOM 35 C LIG 1 -3.978 -1.816 -1.615 0.00 0.00 +0.005 C BRANCH 35 36 ATOM 36 C LIG 1 -4.564 -2.699 -0.510 0.00 0.00 +0.035 C BRANCH 36 37 ATOM 37 C LIG 1 -5.691 -2.003 0.211 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -7.019 -2.194 -0.192 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -8.059 -1.534 0.465 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.781 -0.675 1.527 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.462 -0.474 1.932 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.421 -1.133 1.276 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 15