REMARK Name = BDB004523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.520 0.268 0.764 0.00 0.00 +0.151 C ATOM 2 C LIG 1 0.451 0.431 -0.331 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -0.868 0.366 0.465 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.119 0.187 -0.379 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.035 1.197 -0.079 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.269 1.307 -0.685 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.582 0.363 -1.661 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.666 -0.638 -2.016 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.103 0.444 -2.462 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.493 2.075 0.840 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.924 2.928 1.165 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.421 -0.724 -1.382 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.188 1.733 1.161 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.456 2.413 1.863 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.548 -0.744 1.537 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.369 -0.660 2.861 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.494 -1.688 2.926 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -1.944 -3.115 2.913 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -0.662 -3.253 2.090 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -0.614 -2.204 0.979 0.00 0.00 +0.023 C ATOM 21 N LIG 1 0.875 -0.463 1.893 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 1.385 -1.336 2.068 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 0.638 1.598 -1.289 0.00 0.00 -0.004 A ATOM 24 C LIG 1 0.381 1.406 -2.658 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.014 0.195 -3.083 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.533 2.440 -3.583 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.203 2.181 -5.252 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.954 3.696 -3.155 0.00 0.00 +0.023 A ATOM 29 C LIG 1 1.214 3.911 -1.803 0.00 0.00 +0.002 A ATOM 30 C LIG 1 1.056 2.873 -0.878 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 3.636 0.245 -0.529 0.00 0.00 -0.189 N ATOM 32 H LIG 1 3.506 1.243 -0.675 0.00 0.00 +0.176 HD ATOM 33 C LIG 1 2.732 -0.513 0.228 0.00 0.00 +0.249 C ATOM 34 O LIG 1 2.913 -1.700 0.475 0.00 0.00 -0.273 OA BRANCH 31 36 ATOM 35 C LIG 1 5.958 -1.115 -0.349 0.00 0.00 +0.218 C ATOM 36 S LIG 1 4.809 -0.397 -1.506 0.00 0.00 +0.042 S ATOM 37 O LIG 1 4.216 -1.432 -2.320 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 5.448 0.751 -2.114 0.00 0.00 -0.155 OA ENDBRANCH 31 36 ENDBRANCH 1 33 TORSDOF 3