REMARK Name = BDB040937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.267 1.523 -0.039 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.013 0.334 -0.153 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.455 -0.929 -0.219 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.526 -1.824 -0.015 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.679 -1.169 0.153 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.486 -3.304 0.088 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.003 -1.160 -0.397 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.661 0.137 -0.912 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.392 0.131 -0.137 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.132 1.391 -0.171 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.927 2.253 0.222 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.543 -1.687 0.929 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.276 -2.891 0.921 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.820 -3.410 2.097 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.641 -2.728 3.292 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.163 -3.224 4.420 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.931 -1.536 3.331 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.387 -1.014 2.155 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.457 1.002 -0.497 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.753 0.735 -0.033 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.811 1.572 -0.391 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.586 2.662 -1.230 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.306 2.909 -1.725 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.244 2.076 -1.368 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.125 0.133 -0.841 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.543 0.932 -0.372 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.886 -0.725 -1.594 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.398 -1.551 -2.357 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.361 -0.602 -1.456 0.00 0.00 +0.038 A ATOM 30 C LIG 1 4.959 -0.142 -0.276 0.00 0.00 +0.032 A ATOM 31 C LIG 1 6.354 -0.055 -0.188 0.00 0.00 +0.052 A ATOM 32 C LIG 1 7.148 -0.434 -1.277 0.00 0.00 +0.019 A ATOM 33 C LIG 1 6.554 -0.908 -2.447 0.00 0.00 +0.002 A ATOM 34 C LIG 1 5.164 -0.997 -2.535 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 6.970 0.416 1.018 0.00 0.00 +0.099 C ATOM 36 N LIG 1 7.468 0.801 1.992 0.00 0.00 -0.191 NA ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 38 ATOM 37 C LIG 1 -1.564 4.012 -0.095 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -1.753 2.711 0.676 0.00 0.00 +0.112 C ENDBRANCH 1 38 TORSDOF 6