REMARK Name = BDB017898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.136 -0.717 -1.011 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.523 0.359 -0.247 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.594 -0.414 0.486 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.609 -1.738 0.081 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.502 -2.678 0.573 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.436 -2.274 1.544 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -3.412 -0.923 1.970 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.497 -0.006 1.443 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -2.511 1.260 1.879 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -0.558 -1.915 -0.914 0.00 0.00 +0.250 C ATOM 11 O LIG 1 -0.379 -2.945 -1.536 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.183 1.458 -1.101 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.358 2.756 -0.584 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.979 3.759 -1.334 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.454 3.475 -2.609 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.218 4.708 -3.534 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.327 2.193 -3.134 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.707 1.190 -2.382 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -4.439 -3.269 2.123 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -5.352 -3.832 1.026 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -3.721 -4.402 2.866 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -5.281 -2.606 3.074 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -5.905 -3.263 3.427 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 6 19 BRANCH 1 24 ATOM 24 C LIG 1 1.082 -0.488 -2.100 0.00 0.00 +0.147 C BRANCH 24 26 ATOM 25 C LIG 1 3.578 -0.452 -2.632 0.00 0.00 +0.014 A ATOM 26 C LIG 1 2.507 -0.969 -1.866 0.00 0.00 -0.017 A ATOM 27 C LIG 1 2.793 -1.974 -0.921 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.096 -2.435 -0.722 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.135 -1.913 -1.480 0.00 0.00 +0.042 A ATOM 30 CL LIG 1 6.740 -2.486 -1.244 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 4.883 -0.933 -2.435 0.00 0.00 +0.035 A BRANCH 25 33 ATOM 32 C LIG 1 4.256 2.165 -3.168 0.00 0.00 +0.090 C ATOM 33 S LIG 1 3.333 0.790 -3.906 0.00 0.00 -0.128 S ENDBRANCH 25 33 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 O LIG 1 0.328 0.841 0.795 0.00 0.00 -0.347 OA BRANCH 34 35 ATOM 35 C LIG 1 1.561 1.435 0.421 0.00 0.00 +0.172 C BRANCH 35 36 ATOM 36 C LIG 1 2.071 2.273 1.580 0.00 0.00 +0.017 C ATOM 37 C LIG 1 3.092 3.350 1.256 0.00 0.00 +0.012 C ATOM 38 C LIG 1 1.689 3.743 1.626 0.00 0.00 +0.012 C BRANCH 36 39 ATOM 39 C LIG 1 2.228 1.480 2.863 0.00 0.00 +0.165 C BRANCH 39 40 ATOM 40 O LIG 1 2.866 2.238 3.885 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 2.217 2.892 4.191 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 11