REMARK Name = BDB033495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.057 0.375 0.332 0.00 0.00 -0.212 N ATOM 2 H LIG 1 0.292 -0.303 1.059 0.00 0.00 +0.174 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.296 0.824 0.395 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -2.412 0.018 0.110 0.00 0.00 +0.073 A ATOM 5 C LIG 1 -3.727 0.468 0.306 0.00 0.00 +0.055 A ATOM 6 C LIG 1 -4.593 -0.591 -0.083 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -3.814 -1.643 -0.503 0.00 0.00 +0.104 A ATOM 8 CL LIG 1 -6.291 -0.562 -0.038 0.00 0.00 -0.081 Cl ATOM 9 C LIG 1 -3.916 1.769 0.811 0.00 0.00 +0.134 A ATOM 10 F LIG 1 -5.148 2.253 1.018 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.820 2.574 1.120 0.00 0.00 +0.041 A ATOM 12 N LIG 1 -2.504 -1.267 -0.386 0.00 0.00 -0.358 N ATOM 13 H LIG 1 -1.707 -1.826 -0.676 0.00 0.00 +0.165 HD ATOM 14 C LIG 1 -1.526 2.098 0.926 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 16 ATOM 15 O LIG 1 0.441 0.889 -2.152 0.00 0.00 -0.148 OA ATOM 16 S LIG 1 0.620 -0.165 -1.178 0.00 0.00 +0.096 S ATOM 17 O LIG 1 0.077 -1.498 -1.374 0.00 0.00 -0.148 OA BRANCH 16 18 ATOM 18 C LIG 1 2.378 -0.403 -1.004 0.00 0.00 +0.236 A ATOM 19 S LIG 1 3.299 -0.627 -2.421 0.00 0.00 -0.055 S ATOM 20 C LIG 1 4.708 -0.789 -1.456 0.00 0.00 +0.081 A ATOM 21 C LIG 1 4.396 -0.679 -0.108 0.00 0.00 +0.153 A ATOM 22 N LIG 1 3.032 -0.462 0.142 0.00 0.00 -0.216 NA BRANCH 21 23 ATOM 23 C LIG 1 5.380 -0.772 1.026 0.00 0.00 +0.435 C ATOM 24 F LIG 1 5.549 0.423 1.649 0.00 0.00 -0.164 F ATOM 25 F LIG 1 6.609 -1.169 0.602 0.00 0.00 -0.164 F ATOM 26 F LIG 1 4.987 -1.664 1.971 0.00 0.00 -0.164 F ENDBRANCH 21 23 ENDBRANCH 16 18 ENDBRANCH 1 16 TORSDOF 4