REMARK Name = BDB060759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.908 -1.630 1.720 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -1.349 -1.561 0.419 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.001 -1.143 0.269 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.530 -1.051 -1.039 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.227 -1.367 -2.167 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.537 -1.791 -2.018 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.757 -0.835 1.429 0.00 0.00 +0.060 A ATOM 8 C LIG 1 0.186 -0.941 2.703 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -2.088 -1.890 -0.742 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.137 -1.343 2.849 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -3.299 -1.982 1.870 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 -4.361 -0.729 2.357 0.00 0.00 +0.077 S ATOM 13 O LIG 1 -3.923 -0.229 3.641 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -5.712 -1.246 2.241 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.159 0.491 1.085 0.00 0.00 +0.131 A ATOM 16 C LIG 1 -3.324 1.606 1.197 0.00 0.00 +0.071 A ATOM 17 CL LIG 1 -2.354 1.986 2.570 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 -3.227 2.501 0.122 0.00 0.00 +0.071 A ATOM 19 C LIG 1 -3.963 2.295 -1.043 0.00 0.00 +0.164 A ATOM 20 O LIG 1 -3.823 3.229 -2.036 0.00 0.00 -0.485 OA ATOM 21 C LIG 1 -4.855 3.104 -3.022 0.00 0.00 +0.270 C ATOM 22 C LIG 1 -5.054 1.648 -3.408 0.00 0.00 +0.270 C ATOM 23 O LIG 1 -5.511 0.886 -2.284 0.00 0.00 -0.485 OA ATOM 24 C LIG 1 -4.787 1.175 -1.157 0.00 0.00 +0.164 A ATOM 25 C LIG 1 -4.903 0.287 -0.093 0.00 0.00 +0.079 A ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 -3.574 -3.285 2.529 0.00 0.00 +0.251 C BRANCH 26 28 ATOM 27 O LIG 1 -5.030 -3.885 0.646 0.00 0.00 -0.249 OA ATOM 28 C LIG 1 -4.710 -3.992 1.821 0.00 0.00 +0.324 C BRANCH 28 29 ATOM 29 O LIG 1 -5.358 -4.864 2.622 0.00 0.00 -0.479 OA ATOM 30 H LIG 1 -6.079 -5.210 2.054 0.00 0.00 +0.295 HD ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 11 26 ENDBRANCH 1 11 BRANCH 7 31 ATOM 31 N LIG 1 2.136 -0.385 1.288 0.00 0.00 -0.192 N BRANCH 31 32 ATOM 32 S LIG 1 2.327 1.285 1.666 0.00 0.00 +0.077 S ATOM 33 O LIG 1 2.573 1.329 3.094 0.00 0.00 -0.150 OA ATOM 34 O LIG 1 1.258 2.032 1.039 0.00 0.00 -0.150 OA BRANCH 32 35 ATOM 35 C LIG 1 3.814 1.773 0.828 0.00 0.00 +0.131 A ATOM 36 C LIG 1 4.547 2.885 1.257 0.00 0.00 +0.071 A ATOM 37 CL LIG 1 4.067 3.920 2.552 0.00 0.00 -0.081 Cl ATOM 38 C LIG 1 5.729 3.232 0.590 0.00 0.00 +0.071 A ATOM 39 C LIG 1 6.167 2.485 -0.501 0.00 0.00 +0.164 A ATOM 40 O LIG 1 7.343 2.877 -1.085 0.00 0.00 -0.485 OA ATOM 41 C LIG 1 7.852 1.872 -1.970 0.00 0.00 +0.270 C ATOM 42 C LIG 1 6.743 1.319 -2.849 0.00 0.00 +0.270 C ATOM 43 O LIG 1 5.750 0.659 -2.053 0.00 0.00 -0.485 OA ATOM 44 C LIG 1 5.406 1.409 -0.960 0.00 0.00 +0.164 A ATOM 45 C LIG 1 4.237 1.046 -0.295 0.00 0.00 +0.079 A ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 46 ATOM 46 C LIG 1 3.150 -1.272 1.941 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 3.265 -2.598 1.229 0.00 0.00 +0.324 C ATOM 48 O LIG 1 3.158 -3.702 1.740 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 3.549 -2.482 -0.086 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 3.560 -3.407 -0.412 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 31 46 ENDBRANCH 7 31 TORSDOF 12