REMARK Name = BDB052067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.698 -0.006 1.123 0.00 0.00 +0.117 A ATOM 2 S LIG 1 0.381 1.655 1.420 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -1.262 1.431 0.952 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.470 0.093 0.641 0.00 0.00 +0.089 A ATOM 5 N LIG 1 -0.342 -0.712 0.729 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.147 2.595 0.902 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -2.731 2.986 -0.309 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.595 4.088 -0.368 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.884 4.816 0.786 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.302 4.428 1.996 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.441 3.328 2.058 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -4.702 5.905 0.877 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.325 6.366 -0.309 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.408 6.739 -1.227 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -6.133 5.422 -0.836 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -6.081 7.446 -0.009 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.726 -0.496 0.219 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -2.761 -1.500 -0.729 0.00 0.00 +0.127 A ATOM 19 N LIG 1 -3.894 -2.095 -1.167 0.00 0.00 -0.203 NA ATOM 20 C LIG 1 -5.036 -1.666 -0.608 0.00 0.00 +0.318 A ATOM 21 N LIG 1 -5.126 -0.716 0.334 0.00 0.00 -0.203 NA ATOM 22 C LIG 1 -3.962 -0.156 0.730 0.00 0.00 +0.127 A BRANCH 20 23 ATOM 23 O LIG 1 -6.242 -2.215 -0.981 0.00 0.00 -0.460 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.174 -3.201 -2.014 0.00 0.00 +0.171 C ATOM 25 C LIG 1 -7.532 -3.194 -2.714 0.00 0.00 +0.052 C ATOM 26 C LIG 1 -5.910 -4.578 -1.408 0.00 0.00 +0.052 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 27 ATOM 27 C LIG 1 2.074 -0.566 1.337 0.00 0.00 +0.291 C BRANCH 27 28 ATOM 28 O LIG 1 2.904 -0.057 0.292 0.00 0.00 -0.485 OA BRANCH 28 34 ATOM 29 C LIG 1 6.818 -2.563 2.084 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.189 -1.617 1.097 0.00 0.00 -0.005 A ATOM 31 C LIG 1 6.954 -1.042 0.068 0.00 0.00 +0.124 A ATOM 32 C LIG 1 6.352 -0.152 -0.824 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.991 0.141 -0.708 0.00 0.00 +0.049 A ATOM 34 C LIG 1 4.217 -0.434 0.300 0.00 0.00 +0.122 A ATOM 35 C LIG 1 4.820 -1.311 1.202 0.00 0.00 +0.052 A BRANCH 31 36 ATOM 36 O LIG 1 8.286 -1.369 0.054 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 8.977 -1.257 -1.192 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 9.704 0.073 -1.316 0.00 0.00 +0.343 C ATOM 39 O LIG 1 10.217 0.478 -2.348 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 9.750 0.770 -0.154 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 9.267 0.287 0.552 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13