REMARK Name = BDB039930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.657 -1.193 -1.059 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.182 -1.053 0.052 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.069 -0.932 1.236 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.563 -1.091 -0.446 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.743 -0.972 0.265 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.951 -1.033 -0.446 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.924 -1.211 -1.850 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.712 -1.334 -2.559 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.532 -1.268 -1.824 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.113 -1.362 -2.283 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.231 -0.960 0.166 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -2.816 -0.953 0.121 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -2.080 -1.199 -1.050 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.798 -1.447 -2.226 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.192 -1.463 -2.226 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.893 -1.225 -1.047 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.047 -0.669 1.529 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -6.229 -1.664 1.811 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.835 -1.666 3.301 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -5.907 -2.867 3.916 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -6.521 -0.794 4.073 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.428 -1.215 2.866 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.520 0.805 1.558 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -4.230 2.610 -0.671 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -3.864 2.557 0.718 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -4.410 1.787 1.713 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -3.804 2.085 2.846 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -2.849 3.036 2.590 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -2.892 3.305 1.307 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 2.683 -1.518 -4.052 0.00 0.00 +0.418 C ATOM 31 F LIG 1 2.014 -2.646 -4.418 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.049 -0.492 -4.684 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.916 -1.609 -4.620 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.271 -0.897 0.288 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 5.430 0.435 0.877 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 5.806 1.445 -0.153 0.00 0.00 +0.120 C ATOM 37 C LIG 1 6.807 2.032 0.889 0.00 0.00 +0.089 C ATOM 38 C LIG 1 8.134 2.505 0.326 0.00 0.00 +0.044 C ATOM 39 C LIG 1 6.791 0.583 1.466 0.00 0.00 +0.120 C BRANCH 37 40 ATOM 40 O LIG 1 6.271 3.058 1.763 0.00 0.00 -0.386 OA ATOM 41 H LIG 1 5.434 2.670 2.080 0.00 0.00 +0.210 HD ENDBRANCH 37 40 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8