REMARK Name = BDB051925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.428 0.787 -2.621 0.00 0.00 +0.033 C ATOM 2 C LIG 1 3.462 1.036 -3.692 0.00 0.00 +0.122 C ATOM 3 N LIG 1 3.204 0.401 -4.996 0.00 0.00 -0.311 NA ATOM 4 H LIG 1 2.544 0.989 -5.505 0.00 0.00 +0.122 HD ATOM 5 C LIG 1 2.603 -0.925 -4.831 0.00 0.00 +0.092 C ATOM 6 C LIG 1 1.265 -0.751 -4.129 0.00 0.00 +0.009 C ATOM 7 C LIG 1 0.073 -0.374 -5.000 0.00 0.00 +0.014 C ATOM 8 C LIG 1 0.166 -1.754 -4.420 0.00 0.00 +0.014 C ATOM 9 C LIG 1 1.364 -0.034 -2.810 0.00 0.00 -0.024 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 0.354 -0.191 -1.734 0.00 0.00 -0.021 A ATOM 11 C LIG 1 0.185 -1.428 -1.101 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.762 -1.587 -0.086 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -1.558 -0.508 0.317 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -1.389 0.730 -0.315 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.449 0.885 -1.337 0.00 0.00 +0.008 A BRANCH 13 16 ATOM 16 C LIG 1 -2.579 -0.676 1.416 0.00 0.00 +0.038 C BRANCH 16 17 ATOM 17 C LIG 1 -4.014 -0.548 0.908 0.00 0.00 +0.046 C BRANCH 17 18 ATOM 18 C LIG 1 -5.022 -0.770 2.032 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 O LIG 1 -6.329 -0.591 1.488 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.392 -0.571 2.355 0.00 0.00 +0.177 A ATOM 21 C LIG 1 -8.627 -0.166 1.818 0.00 0.00 +0.120 A ATOM 22 CL LIG 1 -8.777 0.280 0.151 0.00 0.00 -0.077 Cl ATOM 23 C LIG 1 -9.764 -0.113 2.630 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -10.944 0.282 2.129 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -9.702 -0.463 3.975 0.00 0.00 +0.043 A ATOM 26 C LIG 1 -8.488 -0.875 4.516 0.00 0.00 +0.045 A ATOM 27 C LIG 1 -7.349 -0.927 3.710 0.00 0.00 +0.166 A ATOM 28 F LIG 1 -6.212 -1.339 4.290 0.00 0.00 -0.202 F ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 10 BRANCH 1 30 ATOM 29 O LIG 1 2.322 2.810 -1.476 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 2.645 1.623 -1.409 0.00 0.00 +0.245 C ATOM 31 N LIG 1 3.227 1.037 -0.280 0.00 0.00 -0.290 N BRANCH 31 32 ATOM 32 C LIG 1 3.359 -0.394 -0.085 0.00 0.00 +0.077 C ATOM 33 C LIG 1 4.101 -1.320 -1.015 0.00 0.00 +0.024 C ATOM 34 C LIG 1 4.671 -1.021 0.330 0.00 0.00 +0.024 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.186 1.866 0.934 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 C LIG 1 4.401 1.761 1.831 0.00 0.00 -0.010 A ATOM 37 C LIG 1 5.651 2.313 1.480 0.00 0.00 +0.064 A ATOM 38 CL LIG 1 5.842 3.142 -0.032 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 6.741 2.181 2.357 0.00 0.00 +0.060 A ATOM 40 CL LIG 1 8.311 2.815 1.998 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 6.591 1.511 3.575 0.00 0.00 +0.021 A ATOM 42 C LIG 1 5.359 0.970 3.929 0.00 0.00 +0.002 A ATOM 43 C LIG 1 4.272 1.094 3.065 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 30 TORSDOF 10