REMARK Name = BDB054712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.294 0.234 -0.946 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.186 -0.070 -1.032 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.136 0.181 -2.012 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.949 0.838 -3.335 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -3.419 -0.245 -1.699 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -3.466 -0.804 -0.507 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -1.949 -0.863 0.295 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -4.702 -1.350 0.093 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -4.793 -1.785 1.425 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -5.995 -2.290 1.940 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -7.138 -2.382 1.135 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -7.059 -1.943 -0.192 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -5.858 -1.436 -0.702 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -8.440 -2.909 1.686 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -9.091 -3.728 0.814 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -8.288 -3.632 2.831 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -9.316 -1.912 1.987 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 1.162 -0.382 -2.460 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 6.172 1.191 -2.000 0.00 0.00 +0.047 C ATOM 20 C LIG 1 5.101 0.215 -1.612 0.00 0.00 -0.008 A ATOM 21 C LIG 1 5.353 -0.812 -0.694 0.00 0.00 +0.124 A ATOM 22 C LIG 1 4.374 -1.755 -0.385 0.00 0.00 +0.047 A ATOM 23 C LIG 1 3.099 -1.637 -0.936 0.00 0.00 +0.018 A ATOM 24 C LIG 1 2.806 -0.580 -1.801 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.812 0.325 -2.157 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 6.592 -0.925 -0.120 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 6.608 -0.307 1.165 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 6.391 -1.255 2.343 0.00 0.00 +0.343 C ATOM 29 O LIG 1 6.303 -2.472 2.276 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 6.313 -0.601 3.532 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 6.382 0.369 3.460 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 0.582 1.739 -0.728 0.00 0.00 +0.058 C BRANCH 32 33 ATOM 33 C LIG 1 0.172 2.247 0.648 0.00 0.00 -0.009 A ATOM 34 C LIG 1 0.963 1.979 1.785 0.00 0.00 +0.046 A ATOM 35 CL LIG 1 2.471 1.133 1.684 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 0.572 2.405 3.060 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -0.610 3.117 3.231 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -1.398 3.409 2.123 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -1.013 2.984 0.845 0.00 0.00 +0.046 A ATOM 40 CL LIG 1 -2.060 3.428 -0.458 0.00 0.00 -0.083 Cl ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11