REMARK Name = BDB005526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.491 -0.519 1.198 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.768 0.081 0.154 0.00 0.00 -0.320 N ATOM 3 C LIG 1 -0.504 -0.385 0.280 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.821 -0.320 -0.400 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.580 -1.306 0.441 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.815 -1.806 1.530 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.125 -2.595 2.407 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.514 -1.205 1.363 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.695 -1.261 1.962 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.930 -1.689 0.154 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.509 -1.498 -1.113 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.773 -1.021 -2.131 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.837 -1.851 -1.371 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.517 -1.607 -2.936 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.622 -2.415 -0.371 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.069 -2.628 0.887 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.739 -2.271 1.143 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.448 1.065 -0.362 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.792 1.712 -1.562 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.375 2.982 -1.550 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.620 3.620 -0.338 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.334 5.184 -0.323 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.290 2.998 0.863 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.709 1.727 0.852 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.544 -0.051 2.051 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.242 -0.572 0.852 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 3.928 -0.733 0.594 0.00 0.00 +0.231 A ATOM 28 C LIG 1 2.915 -0.358 1.461 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.356 0.141 2.668 0.00 0.00 +0.133 A ATOM 30 N LIG 1 4.656 0.321 2.981 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.779 -0.338 1.437 0.00 0.00 +0.280 C ATOM 32 O LIG 1 6.860 0.158 2.400 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.560 -1.267 -0.631 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.641 -1.889 -1.321 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.299 1.016 -0.832 0.00 0.00 +0.111 C ATOM 36 C LIG 1 0.866 2.458 -0.565 0.00 0.00 +0.033 C BRANCH 35 37 ATOM 37 C LIG 1 1.024 0.570 -2.274 0.00 0.00 +0.180 C BRANCH 37 38 ATOM 38 O LIG 1 1.777 1.340 -3.206 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 2.713 1.086 -3.118 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 2 35 TORSDOF 8