REMARK Name = BDB023566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.079 1.445 0.478 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -0.419 0.188 -0.122 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.812 -0.247 -0.901 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.889 0.580 -0.621 0.00 0.00 +0.048 A ATOM 5 C LIG 1 3.146 0.415 -1.185 0.00 0.00 +0.020 A ATOM 6 C LIG 1 3.348 -0.632 -2.104 0.00 0.00 -0.013 A ATOM 7 C LIG 1 2.249 -1.467 -2.406 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.996 -1.264 -1.815 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -0.015 -2.076 -2.146 0.00 0.00 -0.205 F ATOM 10 C LIG 1 1.430 1.640 0.267 0.00 0.00 +0.250 C ATOM 11 O LIG 1 2.147 2.530 0.683 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.655 0.419 -1.005 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.543 1.025 -2.275 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.669 1.252 -3.073 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.930 0.889 -2.611 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.315 1.172 -3.590 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.074 0.311 -1.355 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.947 0.085 -0.559 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 4.731 -0.839 -2.718 0.00 0.00 +0.085 C ATOM 20 C LIG 1 4.746 -1.657 -4.015 0.00 0.00 +0.046 C ATOM 21 C LIG 1 5.670 -1.485 -1.694 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 5.279 0.442 -3.052 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 4.602 0.928 -3.554 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 6 19 BRANCH 1 24 ATOM 24 C LIG 1 -0.703 2.423 1.232 0.00 0.00 +0.151 C BRANCH 24 25 ATOM 25 C LIG 1 -1.511 1.866 2.407 0.00 0.00 +0.066 A ATOM 26 N LIG 1 -2.869 1.800 2.319 0.00 0.00 -0.256 NA ATOM 27 C LIG 1 -3.548 1.374 3.413 0.00 0.00 +0.131 A ATOM 28 C LIG 1 -2.942 0.990 4.598 0.00 0.00 +0.059 A ATOM 29 CL LIG 1 -3.874 0.448 5.932 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -1.558 1.043 4.675 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -0.832 1.484 3.569 0.00 0.00 +0.027 A ENDBRANCH 24 25 BRANCH 24 33 ATOM 32 C LIG 1 -0.975 4.392 -0.336 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -1.474 3.304 0.270 0.00 0.00 -0.006 C ENDBRANCH 24 33 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 O LIG 1 -0.646 -0.689 0.993 0.00 0.00 -0.345 OA BRANCH 34 35 ATOM 35 C LIG 1 -0.765 -2.084 0.702 0.00 0.00 +0.198 C BRANCH 35 36 ATOM 36 C LIG 1 -1.266 -2.868 1.894 0.00 0.00 +0.090 C ATOM 37 C LIG 1 -2.332 -2.318 2.801 0.00 0.00 +0.040 C ATOM 38 C LIG 1 -0.921 -2.468 3.305 0.00 0.00 +0.040 C BRANCH 36 39 ATOM 39 O LIG 1 -1.351 -4.285 1.663 0.00 0.00 -0.386 OA ATOM 40 H LIG 1 -0.506 -4.724 1.861 0.00 0.00 +0.210 HD ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 10