REMARK Name = BDB013640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.491 -0.534 0.814 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.535 -1.743 1.522 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 1.872 -2.168 2.531 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 -0.519 -2.652 1.432 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -1.626 -2.369 0.631 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -1.698 -1.175 -0.102 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.633 -0.263 0.007 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.614 0.482 0.881 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.853 0.042 0.187 0.00 0.00 -0.175 NA ATOM 10 C LIG 1 2.667 -0.156 -1.269 0.00 0.00 +0.132 C BRANCH 9 11 ATOM 11 S LIG 1 4.204 0.999 0.594 0.00 0.00 +0.064 S ATOM 12 O LIG 1 4.279 1.126 2.031 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 4.194 2.158 -0.275 0.00 0.00 -0.153 OA BRANCH 11 20 ATOM 14 C LIG 1 7.315 1.973 -0.584 0.00 0.00 +0.067 C ATOM 15 C LIG 1 6.842 0.599 -0.286 0.00 0.00 +0.062 A ATOM 16 N LIG 1 7.606 -0.531 -0.450 0.00 0.00 -0.270 N ATOM 17 C LIG 1 8.965 -0.608 -0.937 0.00 0.00 +0.172 C ATOM 18 N LIG 1 6.971 -1.668 -0.100 0.00 0.00 -0.178 NA ATOM 19 C LIG 1 5.770 -1.252 0.309 0.00 0.00 +0.163 A ATOM 20 C LIG 1 5.626 0.136 0.187 0.00 0.00 +0.146 A ENDBRANCH 11 20 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 6 21 ATOM 21 C LIG 1 -2.940 -0.908 -0.958 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 -4.092 -0.353 -0.118 0.00 0.00 -0.037 A ATOM 23 C LIG 1 -3.972 0.873 0.567 0.00 0.00 +0.036 A ATOM 24 C LIG 1 -5.058 1.348 1.318 0.00 0.00 +0.113 A ATOM 25 N LIG 1 -5.194 2.490 2.060 0.00 0.00 -0.129 NA ATOM 26 N LIG 1 -6.411 2.495 2.587 0.00 0.00 -0.065 NA ATOM 27 N LIG 1 -7.033 1.373 2.180 0.00 0.00 -0.247 N ATOM 28 C LIG 1 -8.380 1.116 2.614 0.00 0.00 +0.175 C ATOM 29 C LIG 1 -6.232 0.608 1.375 0.00 0.00 +0.089 A ATOM 30 C LIG 1 -6.393 -0.610 0.711 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -5.300 -1.070 -0.036 0.00 0.00 +0.006 A ENDBRANCH 21 22 BRANCH 21 32 ATOM 32 C LIG 1 -2.668 -0.035 -2.197 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -3.789 -0.132 -3.197 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -4.554 -1.066 -3.363 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.850 0.954 -3.993 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -4.600 0.771 -4.598 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 21 32 ENDBRANCH 6 21 TORSDOF 9