REMARK Name = BDB054370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.105 0.612 -0.349 0.00 0.00 -0.485 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.218 0.334 -0.148 0.00 0.00 +0.122 A ATOM 3 C LIG 1 -1.838 0.115 1.082 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -3.216 -0.164 1.148 0.00 0.00 -0.005 A ATOM 5 C LIG 1 -3.862 -0.402 2.486 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -3.977 -0.210 -0.033 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -3.348 -0.013 -1.262 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -1.979 0.263 -1.313 0.00 0.00 +0.049 A BRANCH 6 9 ATOM 9 O LIG 1 -5.299 -0.520 0.124 0.00 0.00 -0.475 OA BRANCH 9 10 ATOM 10 C LIG 1 -6.303 0.002 -0.764 0.00 0.00 +0.200 C ATOM 11 C LIG 1 -7.634 -0.267 -0.040 0.00 0.00 +0.067 C ATOM 12 C LIG 1 -6.184 1.515 -0.992 0.00 0.00 +0.067 C BRANCH 10 13 ATOM 13 C LIG 1 -6.383 -0.780 -2.086 0.00 0.00 +0.348 C ATOM 14 O LIG 1 -6.865 -0.354 -3.124 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.875 -2.036 -1.984 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 -5.497 -2.187 -1.091 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 0.925 0.752 0.811 0.00 0.00 +0.293 C BRANCH 17 20 ATOM 18 C LIG 1 4.477 0.999 -0.069 0.00 0.00 +0.169 A ATOM 19 N LIG 1 3.377 0.329 0.481 0.00 0.00 -0.220 NA ATOM 20 C LIG 1 2.304 1.082 0.345 0.00 0.00 +0.136 A ATOM 21 S LIG 1 2.661 2.575 -0.416 0.00 0.00 +0.032 S ATOM 22 N LIG 1 4.279 2.221 -0.582 0.00 0.00 -0.189 NA BRANCH 18 28 ATOM 23 C LIG 1 9.682 -1.564 -0.002 0.00 0.00 +0.045 C ATOM 24 C LIG 1 8.345 -0.879 -0.030 0.00 0.00 -0.032 A ATOM 25 C LIG 1 8.182 0.413 -0.553 0.00 0.00 +0.045 A ATOM 26 CL LIG 1 9.520 1.298 -1.197 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 6.926 1.027 -0.567 0.00 0.00 +0.032 A ATOM 28 C LIG 1 5.800 0.364 -0.059 0.00 0.00 +0.021 A ATOM 29 C LIG 1 5.962 -0.926 0.463 0.00 0.00 +0.012 A ATOM 30 C LIG 1 7.219 -1.541 0.477 0.00 0.00 +0.005 A ENDBRANCH 18 28 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 8