REMARK Name = BDB054596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.529 -1.069 -1.451 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.163 -0.974 -0.200 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -3.325 -1.717 0.064 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -3.930 -2.470 -0.939 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -3.340 -2.515 -2.200 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.148 -1.833 -2.453 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.180 -0.459 -1.748 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 0.929 -1.136 -0.949 0.00 0.00 +0.102 C BRANCH 8 11 ATOM 9 N LIG 1 2.284 0.758 -0.212 0.00 0.00 -0.190 N ATOM 10 H LIG 1 1.484 0.998 0.383 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.206 -0.350 -1.065 0.00 0.00 +0.232 C ATOM 12 O LIG 1 3.110 -0.672 -1.822 0.00 0.00 -0.274 OA BRANCH 9 13 ATOM 13 S LIG 1 3.418 1.960 -0.328 0.00 0.00 +0.045 S ATOM 14 O LIG 1 3.109 2.870 0.757 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 3.445 2.431 -1.693 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 4.949 1.118 0.069 0.00 0.00 +0.191 C BRANCH 16 17 ATOM 17 C LIG 1 6.105 2.102 0.158 0.00 0.00 +0.052 C BRANCH 17 18 ATOM 18 C LIG 1 7.417 1.388 0.445 0.00 0.00 +0.161 C BRANCH 18 20 ATOM 19 C LIG 1 9.714 1.781 0.800 0.00 0.00 +0.193 C ATOM 20 O LIG 1 8.445 2.370 0.549 0.00 0.00 -0.383 OA 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 -1.635 -0.277 0.870 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.643 1.102 0.772 0.00 0.00 +0.239 A ATOM 23 C LIG 1 -2.808 1.864 0.886 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 -4.377 1.207 1.154 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 -2.697 3.255 0.843 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -1.442 3.855 0.717 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -0.337 3.019 0.665 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -0.400 1.661 0.698 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 -1.263 5.343 0.697 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -0.276 5.750 -0.144 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.950 5.840 1.923 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.386 6.005 0.301 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -5.076 -3.204 -0.819 0.00 0.00 -0.490 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.769 -3.139 0.431 0.00 0.00 +0.257 C BRANCH 34 35 ATOM 35 C LIG 1 -7.057 -3.962 0.329 0.00 0.00 +0.200 C BRANCH 35 36 ATOM 36 O LIG 1 -6.827 -5.362 0.145 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -6.397 -6.030 1.322 0.00 0.00 +0.194 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 15