REMARK Name = BDB018053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.956 -0.365 0.156 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.453 0.206 1.336 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.987 1.009 2.086 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.036 -0.276 1.543 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.013 0.668 0.948 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.117 -0.305 0.457 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.905 0.226 -0.724 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.259 0.300 -0.384 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.225 0.756 -1.256 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.797 1.155 -2.522 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.441 1.096 -2.885 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.952 1.732 -3.662 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.458 -0.134 0.917 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.343 -0.180 1.399 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.481 0.629 -1.981 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.448 -1.616 0.284 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.263 -0.515 1.518 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.159 -0.943 2.658 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.044 -1.508 0.652 0.00 0.00 +0.088 C ATOM 20 C LIG 1 0.970 -1.227 -0.457 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.458 1.837 1.808 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.807 3.048 1.186 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.723 3.141 -0.151 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.238 4.151 1.926 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -2.667 5.620 1.139 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.328 4.064 3.312 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -1.990 2.872 3.949 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.560 1.768 3.205 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 5.719 0.425 -1.677 0.00 0.00 +0.071 A ATOM 30 C LIG 1 5.435 0.989 -0.426 0.00 0.00 +0.070 A ATOM 31 C LIG 1 4.184 0.707 0.173 0.00 0.00 +0.036 A ATOM 32 C LIG 1 3.212 -0.088 -0.452 0.00 0.00 +0.037 A ATOM 33 C LIG 1 3.519 -0.606 -1.718 0.00 0.00 +0.024 A ATOM 34 C LIG 1 4.753 -0.353 -2.325 0.00 0.00 +0.017 A BRANCH 30 35 ATOM 35 C LIG 1 6.407 1.892 0.291 0.00 0.00 +0.418 C ATOM 36 F LIG 1 7.045 2.769 -0.535 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.801 2.679 1.228 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.372 1.212 0.967 0.00 0.00 -0.166 F ENDBRANCH 30 35 BRANCH 29 40 ATOM 39 O LIG 1 7.137 0.716 -3.593 0.00 0.00 -0.245 OA ATOM 40 C LIG 1 7.001 0.608 -2.390 0.00 0.00 +0.337 C BRANCH 40 41 ATOM 41 O LIG 1 8.044 0.540 -1.553 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 8.835 0.648 -2.123 0.00 0.00 +0.295 HD ENDBRANCH 40 41 ENDBRANCH 29 40 ENDBRANCH 1 32 BRANCH 16 43 ATOM 43 C LIG 1 -1.837 -2.485 -0.807 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -1.395 -3.895 -0.533 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -2.301 -5.056 -0.863 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -2.038 -4.696 0.573 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 16 43 TORSDOF 7