REMARK Name = BDB059030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.655 -0.407 1.156 0.00 0.00 +0.141 A ATOM 2 C LIG 1 3.089 -0.107 -0.150 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.230 -0.325 -1.233 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.929 -0.820 -1.044 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.526 -1.130 0.257 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.373 -0.921 1.351 0.00 0.00 +0.049 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.400 0.407 -0.282 0.00 0.00 -0.277 N ATOM 8 H LIG 1 4.896 0.461 0.602 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 5.069 0.760 -1.441 0.00 0.00 +0.267 C ATOM 10 O LIG 1 4.646 0.669 -2.587 0.00 0.00 -0.268 OA BRANCH 9 11 ATOM 11 C LIG 1 6.442 1.310 -1.209 0.00 0.00 +0.127 A ATOM 12 N LIG 1 7.434 0.791 -1.972 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 8.672 1.285 -1.776 0.00 0.00 +0.107 A ATOM 14 BR LIG 1 10.079 0.575 -2.830 0.00 0.00 -0.029 Br ATOM 15 C LIG 1 8.968 2.274 -0.847 0.00 0.00 +0.035 A ATOM 16 C LIG 1 7.932 2.792 -0.074 0.00 0.00 +0.005 A ATOM 17 C LIG 1 6.642 2.306 -0.256 0.00 0.00 +0.033 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 19 ATOM 18 C LIG 1 3.183 -0.514 3.479 0.00 0.00 +0.277 C ATOM 19 O LIG 1 3.567 -0.156 2.156 0.00 0.00 -0.493 OA ENDBRANCH 1 19 BRANCH 4 20 ATOM 20 N LIG 1 0.120 -1.055 -2.175 0.00 0.00 -0.297 N ATOM 21 H LIG 1 0.534 -0.710 -3.037 0.00 0.00 +0.154 HD BRANCH 20 22 ATOM 22 C LIG 1 -1.293 -1.093 -2.283 0.00 0.00 +0.164 A ATOM 23 C LIG 1 -1.845 -1.477 -3.490 0.00 0.00 +0.181 A ATOM 24 F LIG 1 -1.088 -1.768 -4.557 0.00 0.00 -0.200 F ATOM 25 C LIG 1 -3.210 -1.531 -3.555 0.00 0.00 +0.156 A ATOM 26 N LIG 1 -4.011 -1.233 -2.514 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 -3.420 -0.870 -1.363 0.00 0.00 +0.220 A ATOM 28 N LIG 1 -2.082 -0.801 -1.228 0.00 0.00 -0.196 NA BRANCH 27 29 ATOM 29 N LIG 1 -4.209 -0.581 -0.259 0.00 0.00 -0.297 N ATOM 30 C LIG 1 -3.574 0.297 0.736 0.00 0.00 +0.126 C ATOM 31 C LIG 1 -4.622 0.921 1.702 0.00 0.00 +0.068 C ATOM 32 C LIG 1 -3.945 1.414 2.979 0.00 0.00 +0.025 C ATOM 33 N LIG 1 -5.691 -0.035 2.061 0.00 0.00 -0.308 NA ATOM 34 H LIG 1 -5.227 -0.870 2.426 0.00 0.00 +0.123 HD ATOM 35 C LIG 1 -6.435 -0.444 0.840 0.00 0.00 +0.068 C ATOM 36 C LIG 1 -6.974 -1.862 1.058 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -5.636 -0.361 -0.500 0.00 0.00 +0.126 C ENDBRANCH 27 29 ENDBRANCH 20 22 ENDBRANCH 4 20 TORSDOF 6