REMARK Name = BDB054604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.719 -1.518 -1.412 0.00 0.00 +0.032 A ATOM 2 C LIG 1 -1.710 -0.564 -1.114 0.00 0.00 +0.140 A ATOM 3 C LIG 1 -2.970 -0.975 -0.648 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -3.237 -2.327 -0.438 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.237 -3.268 -0.693 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.991 -2.872 -1.179 0.00 0.00 +0.014 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.631 -1.105 -1.942 0.00 0.00 +0.273 C BRANCH 7 8 ATOM 8 O LIG 1 1.393 -0.604 -0.843 0.00 0.00 -0.444 OA BRANCH 8 11 ATOM 9 N LIG 1 3.148 0.596 -0.101 0.00 0.00 -0.155 N ATOM 10 H LIG 1 2.702 0.492 0.804 0.00 0.00 +0.180 HD ATOM 11 C LIG 1 2.517 0.053 -1.207 0.00 0.00 +0.420 C ATOM 12 O LIG 1 2.949 0.131 -2.345 0.00 0.00 -0.225 OA BRANCH 9 13 ATOM 13 S LIG 1 4.340 1.729 -0.168 0.00 0.00 +0.048 S ATOM 14 O LIG 1 4.640 2.056 1.210 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 3.929 2.772 -1.082 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 5.744 0.863 -0.866 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 6.031 -0.516 -0.278 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 6.436 -0.560 1.198 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 8.105 0.091 2.968 0.00 0.00 +0.004 C ATOM 20 C LIG 1 7.678 0.270 1.519 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 O LIG 1 -1.374 0.757 -1.348 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.032 1.722 -0.615 0.00 0.00 +0.239 A ATOM 23 C LIG 1 -1.488 2.201 0.574 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 -0.032 1.587 1.254 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 -2.161 3.229 1.233 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -3.340 3.753 0.689 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -3.788 3.220 -0.513 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -3.164 2.220 -1.176 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 -4.098 4.871 1.336 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -3.757 5.067 2.638 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -5.443 4.660 1.331 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.902 6.061 0.710 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -4.410 -2.864 0.013 0.00 0.00 -0.490 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.566 -2.029 0.116 0.00 0.00 +0.257 C BRANCH 34 35 ATOM 35 C LIG 1 -6.253 -1.816 -1.239 0.00 0.00 +0.200 C BRANCH 35 36 ATOM 36 O LIG 1 -6.705 -3.032 -1.843 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -7.880 -3.563 -1.249 0.00 0.00 +0.194 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 15