REMARK Name = BDB017851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.495 -0.864 1.120 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.136 -0.246 -0.093 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.810 -0.284 -0.487 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.194 0.267 -1.700 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.158 -0.017 -1.641 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.515 -0.765 -0.438 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.804 0.840 -2.583 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.819 -0.911 0.261 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.142 -1.528 1.457 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.478 -1.500 1.879 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.105 -2.150 -0.772 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.418 -3.046 -1.619 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.948 -4.304 -1.921 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.171 -4.688 -1.379 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.823 -6.236 -1.751 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.868 -3.827 -0.538 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.339 -2.568 -0.235 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.412 0.602 1.852 0.00 0.00 +0.049 C ATOM 19 C LIG 1 4.952 -0.842 1.602 0.00 0.00 +0.111 C BRANCH 19 20 ATOM 20 O LIG 1 5.038 -1.538 2.861 0.00 0.00 -0.382 OA ATOM 21 H LIG 1 5.910 -1.342 3.245 0.00 0.00 +0.211 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 5.889 -1.585 0.612 0.00 0.00 +0.195 C BRANCH 22 23 ATOM 23 O LIG 1 6.197 -0.821 -0.550 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 6.705 -1.400 -1.146 0.00 0.00 +0.210 HD ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 6 25 ATOM 25 O LIG 1 -1.462 -0.024 0.336 0.00 0.00 -0.347 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.033 1.217 0.890 0.00 0.00 +0.172 C BRANCH 26 27 ATOM 27 C LIG 1 -2.073 1.670 1.896 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -1.582 2.302 3.188 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -2.154 0.912 3.209 0.00 0.00 +0.012 C BRANCH 27 30 ATOM 30 C LIG 1 -3.342 2.186 1.259 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 O LIG 1 -4.277 2.628 2.239 0.00 0.00 -0.394 OA ATOM 32 H LIG 1 -5.029 3.003 1.752 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 BRANCH 5 33 ATOM 33 C LIG 1 -1.053 0.192 -2.764 0.00 0.00 +0.146 C BRANCH 33 34 ATOM 34 C LIG 1 -1.952 1.392 -2.613 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -3.332 1.229 -2.420 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -4.168 2.343 -2.317 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -3.627 3.624 -2.397 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -4.657 4.994 -2.248 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -2.258 3.803 -2.583 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -1.423 2.689 -2.694 0.00 0.00 +0.006 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12