REMARK Name = BDB062105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.004 -0.318 0.363 0.00 0.00 +0.111 A ATOM 2 N LIG 1 -0.779 0.785 0.045 0.00 0.00 -0.324 N ATOM 3 C LIG 1 -2.081 0.346 -0.124 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -2.021 -1.020 0.123 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -3.184 -1.800 0.045 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -4.397 -1.182 -0.289 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -4.437 0.197 -0.533 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -3.283 0.988 -0.456 0.00 0.00 +0.028 A ATOM 9 N LIG 1 -0.746 -1.406 0.424 0.00 0.00 -0.232 NA ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -0.358 2.180 -0.076 0.00 0.00 +0.089 C ATOM 11 C LIG 1 0.117 2.781 1.256 0.00 0.00 +0.031 C ATOM 12 C LIG 1 0.435 4.277 1.155 0.00 0.00 +0.077 C ATOM 13 C LIG 1 0.791 4.729 -0.255 0.00 0.00 +0.249 C ATOM 14 F LIG 1 -0.353 5.062 -0.911 0.00 0.00 -0.206 F ATOM 15 F LIG 1 1.544 5.850 -0.198 0.00 0.00 -0.206 F ATOM 16 C LIG 1 1.506 3.654 -1.050 0.00 0.00 +0.077 C ATOM 17 C LIG 1 0.621 2.420 -1.245 0.00 0.00 +0.031 C ENDBRANCH 2 10 BRANCH 6 18 ATOM 18 C LIG 1 -5.613 -1.963 -0.375 0.00 0.00 +0.047 A ATOM 19 C LIG 1 -5.801 -3.042 -1.212 0.00 0.00 +0.142 A ATOM 20 C LIG 1 -4.970 -3.743 -2.209 0.00 0.00 +0.090 C ATOM 21 O LIG 1 -7.061 -3.525 -1.041 0.00 0.00 -0.359 OA ATOM 22 N LIG 1 -7.727 -2.767 -0.097 0.00 0.00 -0.083 NA ATOM 23 C LIG 1 -6.854 -1.834 0.302 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -7.247 -0.847 1.335 0.00 0.00 +0.070 C ENDBRANCH 6 18 BRANCH 1 25 ATOM 25 C LIG 1 1.471 -0.322 0.614 0.00 0.00 +0.079 C BRANCH 25 26 ATOM 26 C LIG 1 2.187 -1.290 -0.335 0.00 0.00 +0.043 C BRANCH 26 31 ATOM 27 C LIG 1 6.480 -1.069 0.226 0.00 0.00 +0.138 A ATOM 28 C LIG 1 5.836 -0.251 -0.716 0.00 0.00 +0.083 A ATOM 29 CL LIG 1 6.716 0.889 -1.675 0.00 0.00 -0.080 Cl ATOM 30 C LIG 1 4.452 -0.329 -0.906 0.00 0.00 +0.027 A ATOM 31 C LIG 1 3.684 -1.227 -0.156 0.00 0.00 -0.045 A ATOM 32 C LIG 1 4.323 -2.038 0.787 0.00 0.00 +0.007 A ATOM 33 C LIG 1 5.708 -1.963 0.975 0.00 0.00 +0.047 A BRANCH 27 35 ATOM 34 C LIG 1 8.515 -1.782 1.254 0.00 0.00 +0.277 C ATOM 35 O LIG 1 7.838 -0.923 0.347 0.00 0.00 -0.494 OA ENDBRANCH 27 35 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 6