REMARK Name = BDB017872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.186 0.403 0.122 0.00 0.00 +0.192 C ATOM 2 N LIG 1 0.933 0.961 0.871 0.00 0.00 -0.257 N ATOM 3 C LIG 1 2.142 0.395 0.515 0.00 0.00 +0.250 C ATOM 4 O LIG 1 3.248 0.634 0.959 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.863 -0.608 -0.520 0.00 0.00 +0.045 A ATOM 6 C LIG 1 2.746 -1.438 -1.187 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.235 -2.340 -2.142 0.00 0.00 -0.016 A ATOM 8 C LIG 1 0.839 -2.347 -2.384 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.037 -1.496 -1.693 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.492 -0.626 -0.756 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -0.908 1.462 -0.728 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.202 2.238 -1.672 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.848 3.215 -2.435 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.212 3.429 -2.272 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.008 4.637 -3.202 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.937 2.672 -1.356 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.291 1.696 -0.591 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 7 18 ATOM 18 C LIG 1 3.204 -3.247 -2.903 0.00 0.00 +0.085 C ATOM 19 C LIG 1 3.959 -2.441 -3.965 0.00 0.00 +0.046 C ATOM 20 C LIG 1 2.558 -4.476 -3.557 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 4.175 -3.759 -1.981 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 3.694 -4.056 -1.190 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 7 18 BRANCH 1 23 ATOM 23 O LIG 1 -1.121 -0.201 1.023 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.645 -1.254 1.854 0.00 0.00 +0.172 C BRANCH 24 25 ATOM 25 C LIG 1 -1.761 -1.644 2.801 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -2.000 -0.761 4.013 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -1.372 -2.116 4.191 0.00 0.00 +0.012 C BRANCH 25 28 ATOM 28 C LIG 1 -2.952 -2.274 2.102 0.00 0.00 +0.168 C BRANCH 28 30 ATOM 29 C LIG 1 -5.062 -3.281 2.401 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -3.931 -2.712 3.046 0.00 0.00 -0.382 OA ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 31 ATOM 31 C LIG 1 0.785 1.961 1.913 0.00 0.00 +0.146 C BRANCH 31 32 ATOM 32 C LIG 1 0.828 3.378 1.393 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -0.326 4.176 1.402 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.294 5.474 0.888 0.00 0.00 +0.020 A ATOM 35 C LIG 1 0.893 5.985 0.370 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 0.929 7.581 -0.272 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 2.051 5.212 0.367 0.00 0.00 +0.020 A ATOM 38 C LIG 1 2.019 3.913 0.878 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10