REMARK Name = BDB017867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.438 -0.065 -0.385 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -0.732 -0.165 -1.248 0.00 0.00 -0.257 N ATOM 3 C LIG 1 -1.917 -0.031 -0.550 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -3.052 -0.076 -0.982 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.568 0.157 0.864 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -2.407 0.329 1.950 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.834 0.477 3.227 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -0.420 0.420 3.343 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.410 0.249 2.227 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.182 0.119 0.983 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.336 1.133 -0.743 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.809 2.441 -0.798 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.615 3.534 -1.130 0.00 0.00 +0.020 A ATOM 14 C LIG 1 2.964 3.338 -1.407 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 3.957 4.679 -1.823 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 3.515 2.061 -1.346 0.00 0.00 +0.020 A ATOM 17 C LIG 1 2.708 0.968 -1.014 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 7 18 ATOM 18 C LIG 1 -2.720 0.654 4.461 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -2.216 1.762 5.396 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -2.834 -0.676 5.214 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 -4.037 1.036 4.046 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -4.596 1.097 4.839 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 7 18 BRANCH 1 23 ATOM 23 O LIG 1 1.202 -1.274 -0.483 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 0.578 -2.486 -0.055 0.00 0.00 +0.174 C BRANCH 24 26 ATOM 25 C LIG 1 1.770 -3.790 -1.896 0.00 0.00 +0.018 C ATOM 26 C LIG 1 1.509 -3.649 -0.404 0.00 0.00 +0.038 C ATOM 27 C LIG 1 2.755 -3.732 0.499 0.00 0.00 +0.171 C ATOM 28 O LIG 1 2.127 -4.752 1.318 0.00 0.00 -0.378 OA ATOM 29 C LIG 1 1.114 -4.960 0.301 0.00 0.00 +0.171 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 30 ATOM 30 C LIG 1 -0.661 -0.421 -2.675 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 -0.511 0.832 -3.502 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -1.563 1.757 -3.593 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.412 2.935 -4.328 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -0.207 3.194 -4.978 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -0.015 4.652 -5.872 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 0.843 2.281 -4.910 0.00 0.00 +0.020 A ATOM 37 C LIG 1 0.690 1.101 -4.178 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8