REMARK Name = BDB031468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.519 0.455 -0.166 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -1.971 -0.302 1.006 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.020 -1.179 1.484 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.096 -1.952 2.420 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.191 -0.972 0.690 0.00 0.00 +0.045 A ATOM 6 C LIG 1 1.433 -1.564 0.852 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.491 -1.138 0.030 0.00 0.00 -0.011 A ATOM 8 C LIG 1 2.238 -0.114 -0.919 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.972 0.471 -1.059 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.065 0.017 -0.256 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.688 1.964 0.086 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.626 2.732 -0.631 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.785 4.098 -0.380 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.016 4.718 0.601 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.215 6.398 0.908 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.095 3.982 1.337 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.936 2.615 1.086 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -1.785 0.049 -2.557 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -2.330 0.002 -1.252 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.893 -1.754 0.151 0.00 0.00 +0.113 C ATOM 21 C LIG 1 4.144 -2.642 -1.081 0.00 0.00 +0.052 C BRANCH 20 22 ATOM 22 C LIG 1 4.965 -0.692 0.410 0.00 0.00 -0.009 A ATOM 23 C LIG 1 6.013 -0.420 -0.478 0.00 0.00 +0.026 A ATOM 24 C LIG 1 6.935 0.566 -0.151 0.00 0.00 +0.111 A ATOM 25 N LIG 1 6.890 1.293 0.983 0.00 0.00 -0.263 NA ATOM 26 C LIG 1 5.878 1.026 1.833 0.00 0.00 +0.111 A ATOM 27 C LIG 1 4.912 0.062 1.595 0.00 0.00 +0.026 A ENDBRANCH 20 22 BRANCH 20 28 ATOM 28 O LIG 1 3.932 -2.655 1.270 0.00 0.00 -0.380 OA ATOM 29 H LIG 1 4.861 -2.739 1.543 0.00 0.00 +0.211 HD ENDBRANCH 20 28 ENDBRANCH 7 20 BRANCH 2 30 ATOM 30 C LIG 1 -3.338 -0.290 1.501 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -4.326 -1.038 0.627 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -4.211 -2.389 0.553 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -5.086 -3.050 -0.241 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -6.086 -2.428 -0.968 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -7.157 -3.334 -1.957 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -6.204 -1.047 -0.879 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -5.314 -0.340 -0.070 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7