REMARK Name = BDB030218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.125 1.007 0.340 0.00 0.00 +0.262 C ATOM 2 N LIG 1 1.163 1.049 -0.165 0.00 0.00 -0.228 N ATOM 3 H LIG 1 1.400 0.562 -1.034 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.362 1.270 1.518 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.623 0.201 -0.885 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -2.531 0.556 -0.072 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -1.223 0.621 -0.584 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.007 0.324 -1.928 0.00 0.00 +0.154 A ATOM 9 F LIG 1 0.232 0.372 -2.444 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -2.077 -0.028 -2.750 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -1.816 -0.390 -4.414 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -3.373 -0.089 -2.235 0.00 0.00 +0.031 A BRANCH 5 16 ATOM 13 C LIG 1 -7.927 -2.302 -0.211 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -7.087 -1.080 0.014 0.00 0.00 -0.050 A ATOM 15 C LIG 1 -5.787 -1.006 -0.510 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -4.988 0.138 -0.336 0.00 0.00 -0.018 A ATOM 17 C LIG 1 -5.533 1.220 0.374 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -6.831 1.163 0.886 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -7.606 0.020 0.702 0.00 0.00 +0.003 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 20 ATOM 20 N LIG 1 2.285 1.081 0.881 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 1.881 1.226 1.822 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 3.235 -0.343 0.897 0.00 0.00 +0.047 S ATOM 23 O LIG 1 3.203 -0.885 -0.446 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 2.794 -1.110 2.040 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 4.851 0.342 1.248 0.00 0.00 +0.151 C ATOM 26 C LIG 1 5.904 -0.766 1.379 0.00 0.00 +0.046 C ATOM 27 C LIG 1 7.151 -0.169 0.739 0.00 0.00 +0.053 C ATOM 28 C LIG 1 6.580 0.598 -0.447 0.00 0.00 +0.020 C ATOM 29 C LIG 1 5.357 1.287 0.148 0.00 0.00 +0.029 C BRANCH 27 30 ATOM 30 N LIG 1 8.111 -1.179 0.343 0.00 0.00 -0.327 NA ATOM 31 H LIG 1 8.918 -0.743 -0.102 0.00 0.00 +0.118 HD ATOM 32 H LIG 1 8.463 -1.673 1.163 0.00 0.00 +0.118 HD ENDBRANCH 27 30 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 6