REMARK Name = BDB005527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.724 -0.312 -0.165 0.00 0.00 -0.320 N ATOM 2 C LIG 1 -0.484 -0.896 0.068 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.898 -0.815 -0.363 0.00 0.00 +0.161 C ATOM 4 N LIG 1 -2.450 -2.016 0.352 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -1.473 -2.665 1.160 0.00 0.00 +0.272 C ATOM 6 O LIG 1 -1.572 -3.654 1.867 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 -0.260 -1.921 0.930 0.00 0.00 +0.150 A ATOM 8 N LIG 1 1.039 -2.002 1.291 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 1.634 -0.988 0.668 0.00 0.00 +0.149 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -3.795 -2.469 0.183 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.362 -3.426 1.042 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.683 -3.859 0.874 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.340 -5.024 1.960 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.457 -3.346 -0.158 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.723 -3.746 -0.339 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.923 -2.404 -1.024 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.603 -1.971 -0.854 0.00 0.00 +0.026 A ENDBRANCH 4 10 BRANCH 3 18 ATOM 18 C LIG 1 -2.580 0.477 0.057 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.149 1.320 -0.915 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.784 2.509 -0.546 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.858 2.869 0.797 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.637 4.334 1.248 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.305 2.048 1.776 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.670 0.859 1.409 0.00 0.00 +0.007 A ENDBRANCH 3 18 BRANCH 9 25 ATOM 25 C LIG 1 3.061 -0.711 0.795 0.00 0.00 +0.097 A ATOM 26 C LIG 1 3.611 0.503 1.168 0.00 0.00 +0.231 A ATOM 27 N LIG 1 4.937 0.736 1.260 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 5.737 -0.310 1.005 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.323 -1.535 0.661 0.00 0.00 -0.202 NA ATOM 30 C LIG 1 3.987 -1.711 0.585 0.00 0.00 +0.133 A BRANCH 26 31 ATOM 31 O LIG 1 2.741 1.544 1.439 0.00 0.00 -0.479 OA ATOM 32 C LIG 1 3.378 2.700 1.974 0.00 0.00 +0.279 C ENDBRANCH 26 31 BRANCH 28 33 ATOM 33 O LIG 1 7.104 -0.160 1.060 0.00 0.00 -0.466 OA ATOM 34 C LIG 1 7.508 1.107 1.559 0.00 0.00 +0.280 C ENDBRANCH 28 33 ENDBRANCH 9 25 BRANCH 1 35 ATOM 35 C LIG 1 1.066 0.692 -1.169 0.00 0.00 +0.112 C ATOM 36 C LIG 1 0.466 2.067 -0.872 0.00 0.00 +0.033 C BRANCH 35 37 ATOM 37 C LIG 1 0.741 0.210 -2.594 0.00 0.00 +0.184 C BRANCH 37 39 ATOM 38 C LIG 1 2.526 1.034 -3.939 0.00 0.00 +0.194 C ATOM 39 O LIG 1 1.150 1.143 -3.596 0.00 0.00 -0.381 OA ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 8