REMARK Name = BDB052081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.514 -0.378 0.412 0.00 0.00 +0.117 A ATOM 2 S LIG 1 -1.387 -1.688 -0.279 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -2.864 -0.832 -0.044 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -2.593 0.381 0.577 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -1.250 0.635 0.820 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.115 -1.418 -0.528 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -4.880 -0.745 -1.490 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -6.085 -1.287 -1.946 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -6.546 -2.518 -1.454 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -5.784 -3.186 -0.484 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.578 -2.643 -0.029 0.00 0.00 +0.009 A BRANCH 9 12 ATOM 12 C LIG 1 -7.859 -3.090 -1.931 0.00 0.00 +0.417 C ATOM 13 F LIG 1 -7.913 -4.448 -1.847 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -8.132 -2.787 -3.231 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -8.916 -2.628 -1.209 0.00 0.00 -0.166 F ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 16 ATOM 16 C LIG 1 -3.592 1.374 0.952 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.371 2.721 0.644 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -4.312 3.690 1.000 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -5.481 3.333 1.676 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -5.700 1.994 1.998 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -4.758 1.020 1.642 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 O LIG 1 -6.316 4.377 1.964 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 -7.474 4.078 2.734 0.00 0.00 +0.277 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 1 24 ATOM 24 C LIG 1 0.979 -0.446 0.532 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 1.518 -0.140 -0.755 0.00 0.00 -0.485 OA BRANCH 25 30 ATOM 26 C LIG 1 5.180 -0.254 -0.093 0.00 0.00 -0.002 A ATOM 27 C LIG 1 5.628 0.445 -1.230 0.00 0.00 +0.125 A ATOM 28 C LIG 1 4.695 0.918 -2.156 0.00 0.00 +0.049 A ATOM 29 C LIG 1 3.329 0.699 -1.954 0.00 0.00 +0.049 A ATOM 30 C LIG 1 2.873 0.019 -0.826 0.00 0.00 +0.122 A ATOM 31 C LIG 1 3.800 -0.463 0.097 0.00 0.00 +0.053 A BRANCH 26 32 ATOM 32 C LIG 1 6.150 -0.832 0.917 0.00 0.00 +0.038 C BRANCH 32 34 ATOM 33 C LIG 1 7.654 -2.780 1.478 0.00 0.00 +0.004 C ATOM 34 C LIG 1 6.694 -2.187 0.458 0.00 0.00 +0.001 C ENDBRANCH 32 34 ENDBRANCH 26 32 BRANCH 27 35 ATOM 35 O LIG 1 6.985 0.593 -1.345 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 7.469 1.393 -2.427 0.00 0.00 +0.349 C BRANCH 36 37 ATOM 37 C LIG 1 8.983 1.472 -2.321 0.00 0.00 +0.343 C ATOM 38 O LIG 1 9.688 2.139 -3.065 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 9.492 0.717 -1.315 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 8.755 0.277 -0.836 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13