REMARK Name = BDB054614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.081 1.810 -0.660 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.120 0.986 -1.123 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -3.419 1.480 -1.300 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -3.707 2.800 -0.962 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.687 3.619 -0.469 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.385 3.131 -0.318 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.008 0.842 -1.517 0.00 0.00 +0.069 C ATOM 8 C LIG 1 0.301 1.343 -0.492 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 2.823 -0.050 -0.166 0.00 0.00 -0.186 N ATOM 10 H LIG 1 2.188 -0.120 0.620 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.401 0.343 -1.435 0.00 0.00 +0.256 C ATOM 12 O LIG 1 3.082 0.228 -2.441 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 4.385 -0.436 0.231 0.00 0.00 +0.045 S ATOM 14 O LIG 1 5.241 0.655 -0.173 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 4.304 -0.846 1.619 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 4.712 -1.890 -0.764 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 5.948 -2.668 -0.316 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 7.277 -1.955 -0.595 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 8.473 -2.336 1.625 0.00 0.00 +0.004 C ATOM 20 C LIG 1 7.926 -1.315 0.636 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -1.876 -0.323 -1.478 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.917 -1.250 -0.440 0.00 0.00 +0.239 A ATOM 23 C LIG 1 -1.244 -2.455 -0.620 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 -0.326 -2.801 -2.036 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 -1.300 -3.401 0.402 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -2.030 -3.127 1.566 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -2.660 -1.893 1.656 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -2.623 -0.954 0.683 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 -2.105 -4.099 2.704 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -2.091 -5.396 2.290 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.230 -3.958 3.455 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.058 -3.966 3.561 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -4.927 3.409 -1.062 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.015 2.617 -1.544 0.00 0.00 +0.236 C BRANCH 34 35 ATOM 35 C LIG 1 -7.266 3.478 -1.543 0.00 0.00 +0.115 C BRANCH 35 36 ATOM 36 C LIG 1 -7.849 3.556 -0.150 0.00 0.00 +0.134 C ATOM 37 O LIG 1 -8.804 2.849 0.176 0.00 0.00 -0.298 OA ATOM 38 C LIG 1 -7.190 4.482 0.838 0.00 0.00 +0.086 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 14