REMARK Name = BDB004469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.221 1.664 -0.097 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 2.026 1.628 -0.320 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.063 0.820 0.269 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.300 1.230 -0.093 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -0.023 2.287 -1.152 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.905 2.999 -1.958 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -0.377 3.933 -2.856 0.00 0.00 +0.039 A ATOM 8 C LIG 1 1.008 4.136 -2.937 0.00 0.00 +0.124 A ATOM 9 F LIG 1 1.484 5.038 -3.805 0.00 0.00 -0.205 F ATOM 10 C LIG 1 1.896 3.425 -2.141 0.00 0.00 +0.051 A ATOM 11 C LIG 1 1.347 2.506 -1.267 0.00 0.00 +0.048 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -1.116 1.868 1.046 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.497 2.648 2.045 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.244 3.255 3.060 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.627 3.111 3.083 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.546 3.857 4.330 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.270 2.376 2.093 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.521 1.771 1.078 0.00 0.00 +0.010 A ENDBRANCH 4 12 BRANCH 3 19 ATOM 19 C LIG 1 1.385 0.026 1.442 0.00 0.00 +0.146 C BRANCH 19 20 ATOM 20 C LIG 1 2.228 -1.211 1.183 0.00 0.00 -0.030 A ATOM 21 C LIG 1 2.773 -1.890 2.287 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.541 -3.045 2.114 0.00 0.00 +0.033 A ATOM 23 C LIG 1 3.764 -3.537 0.824 0.00 0.00 +0.126 A ATOM 24 C LIG 1 3.224 -2.882 -0.288 0.00 0.00 +0.033 A ATOM 25 C LIG 1 2.459 -1.726 -0.104 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 N LIG 1 4.565 -4.752 0.635 0.00 0.00 +0.056 N ATOM 27 O LIG 1 5.049 -5.286 1.644 0.00 0.00 -0.126 OA ATOM 28 O LIG 1 4.702 -5.181 -0.520 0.00 0.00 -0.126 OA ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 4 29 ATOM 29 O LIG 1 -0.955 0.196 -0.831 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.259 -1.011 -0.148 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -2.139 -1.857 -1.048 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -2.002 -3.367 -0.970 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -1.461 -2.632 -2.163 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -3.504 -1.283 -1.319 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -4.252 -1.259 -0.110 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -4.391 -2.187 0.148 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 9