REMARK Name = BDB023649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.476 0.622 -0.132 0.00 0.00 -0.012 A ATOM 2 C LIG 1 0.630 1.093 0.892 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.601 0.482 1.080 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.655 0.840 2.025 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.712 -0.007 1.781 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.421 -1.030 0.769 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -1.560 1.729 2.848 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.042 -0.594 0.322 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.228 -1.059 -0.687 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.616 -2.075 -1.466 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.022 -0.470 -0.909 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.484 -1.018 -0.342 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.510 -1.983 -0.381 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.508 -1.942 -1.359 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.506 -0.925 -2.308 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.750 -0.857 -3.494 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.513 0.049 -2.289 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.515 0.007 -1.311 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -2.395 -2.253 1.515 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -1.776 -3.376 0.906 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 2.861 1.266 -0.338 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 3.849 0.722 0.757 0.00 0.00 +0.028 C ATOM 23 C LIG 1 4.064 -0.808 0.712 0.00 0.00 +0.022 C ATOM 24 C LIG 1 5.527 -1.223 0.849 0.00 0.00 +0.084 C ATOM 25 N LIG 1 6.287 -0.536 -0.191 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 7.625 -1.100 -0.347 0.00 0.00 +0.104 C ATOM 27 C LIG 1 6.345 0.913 0.026 0.00 0.00 +0.084 C ATOM 28 C LIG 1 5.191 1.482 0.859 0.00 0.00 +0.022 C ENDBRANCH 21 22 BRANCH 21 30 ATOM 29 C LIG 1 2.580 1.799 -2.869 0.00 0.00 +0.007 C ATOM 30 C LIG 1 3.432 1.149 -1.777 0.00 0.00 +0.036 C ENDBRANCH 21 30 BRANCH 21 31 ATOM 31 O LIG 1 2.718 2.679 -0.091 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 1.897 2.975 -0.520 0.00 0.00 +0.211 HD ENDBRANCH 21 31 ENDBRANCH 1 21 BRANCH 5 33 ATOM 33 C LIG 1 -3.935 0.019 2.574 0.00 0.00 +0.187 C BRANCH 33 34 ATOM 34 C LIG 1 -5.131 0.618 1.858 0.00 0.00 +0.146 A ATOM 35 N LIG 1 -6.281 -0.094 1.859 0.00 0.00 -0.237 NA ATOM 36 C LIG 1 -7.320 0.436 1.174 0.00 0.00 +0.134 A ATOM 37 C LIG 1 -7.260 1.635 0.505 0.00 0.00 +0.077 A ATOM 38 CL LIG 1 -8.592 2.265 -0.361 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 -6.056 2.293 0.580 0.00 0.00 +0.134 A ATOM 40 N LIG 1 -4.982 1.814 1.245 0.00 0.00 -0.237 NA ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8