REMARK Name = BDB030214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.510 -0.913 0.097 0.00 0.00 -0.228 N ATOM 2 H LIG 1 0.511 -1.390 1.003 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -0.649 -0.329 -0.383 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -0.617 0.544 -1.248 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.945 -0.779 0.190 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -2.030 -1.730 1.205 0.00 0.00 +0.154 A ATOM 7 F LIG 1 -0.916 -2.280 1.714 0.00 0.00 -0.203 F ATOM 8 C LIG 1 -3.273 -2.114 1.704 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -3.383 -3.289 2.959 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -4.444 -1.550 1.194 0.00 0.00 +0.031 A ATOM 11 C LIG 1 -4.392 -0.590 0.172 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -3.128 -0.216 -0.320 0.00 0.00 +0.024 A BRANCH 11 13 ATOM 13 C LIG 1 -5.624 0.010 -0.368 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -6.690 -0.793 -0.808 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -7.859 -0.224 -1.320 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.983 1.160 -1.401 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.940 1.975 -0.972 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -5.771 1.405 -0.461 0.00 0.00 +0.008 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 1.814 -0.168 -0.239 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 1.626 0.549 -0.960 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 2.519 0.619 1.111 0.00 0.00 +0.074 S ATOM 22 O LIG 1 2.057 -0.071 2.300 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 2.323 2.039 0.929 0.00 0.00 -0.152 OA BRANCH 21 26 ATOM 24 C LIG 1 6.406 0.857 0.013 0.00 0.00 +0.122 A ATOM 25 C LIG 1 5.050 1.141 0.189 0.00 0.00 +0.074 A ATOM 26 C LIG 1 4.231 0.238 0.870 0.00 0.00 +0.110 A ATOM 27 C LIG 1 4.756 -0.943 1.400 0.00 0.00 +0.029 A ATOM 28 C LIG 1 6.109 -1.225 1.225 0.00 0.00 +0.005 A ATOM 29 C LIG 1 6.931 -0.330 0.532 0.00 0.00 +0.046 A BRANCH 24 31 ATOM 30 C LIG 1 8.493 1.583 -0.865 0.00 0.00 +0.277 C ATOM 31 O LIG 1 7.102 1.811 -0.676 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 21 26 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6