REMARK Name = BDB005160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.379 1.631 -1.833 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -1.299 1.248 -0.839 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.606 0.889 -1.171 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.990 0.903 -2.518 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.085 1.272 -3.514 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.783 1.633 -3.174 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.582 0.495 -0.230 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -4.486 0.255 -0.623 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -3.439 0.423 1.141 0.00 0.00 +0.249 C ATOM 10 O LIG 1 -2.468 0.744 1.812 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.647 -0.050 1.866 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -5.267 -1.284 1.602 0.00 0.00 +0.067 A ATOM 13 C LIG 1 -6.413 -1.629 2.344 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -6.910 -0.780 3.335 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.269 0.426 3.606 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.138 0.789 2.878 0.00 0.00 +0.013 A BRANCH 12 17 ATOM 17 C LIG 1 -4.739 -2.229 0.558 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -4.980 -1.766 -0.703 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -5.316 -3.463 0.606 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -3.401 -2.446 0.640 0.00 0.00 -0.166 F ENDBRANCH 12 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 1.038 1.999 -1.454 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 1.759 0.782 -1.106 0.00 0.00 -0.324 N ATOM 23 H LIG 1 1.646 0.070 -1.820 0.00 0.00 +0.148 HD BRANCH 22 27 ATOM 24 C LIG 1 6.048 -1.063 0.184 0.00 0.00 +0.063 A ATOM 25 C LIG 1 5.261 0.051 -0.177 0.00 0.00 +0.088 A ATOM 26 C LIG 1 3.895 -0.175 -0.436 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.127 0.947 -0.812 0.00 0.00 +0.130 A ATOM 28 N LIG 1 3.650 2.180 -0.883 0.00 0.00 -0.220 NA ATOM 29 C LIG 1 4.947 2.295 -0.607 0.00 0.00 +0.223 A ATOM 30 C LIG 1 3.349 -1.477 -0.302 0.00 0.00 +0.013 A ATOM 31 C LIG 1 4.140 -2.558 0.059 0.00 0.00 +0.002 A ATOM 32 N LIG 1 5.775 1.298 -0.274 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 5.489 -2.352 0.296 0.00 0.00 +0.015 A BRANCH 24 37 ATOM 34 N LIG 1 8.118 0.248 0.400 0.00 0.00 -0.325 N ATOM 35 H LIG 1 9.103 0.322 0.609 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 7.583 1.080 0.168 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 7.514 -0.972 0.474 0.00 0.00 +0.244 C ATOM 38 O LIG 1 8.174 -1.962 0.772 0.00 0.00 -0.270 OA ENDBRANCH 24 37 ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7