REMARK Name = BDB041143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.699 2.803 -0.222 0.00 0.00 -0.326 N ATOM 2 H LIG 1 -0.749 3.817 -0.304 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.744 2.896 -1.494 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.974 2.274 -0.506 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.375 1.141 0.101 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.573 0.642 -0.251 0.00 0.00 +0.169 A ATOM 7 N LIG 1 -4.392 1.167 -1.179 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.952 2.291 -1.778 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -3.987 -0.593 0.385 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -3.505 -1.836 -0.023 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -3.888 -2.982 0.600 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -4.759 -2.874 1.609 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -5.285 -1.739 2.072 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -4.882 -0.616 1.443 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -2.519 -1.979 -1.170 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -2.971 -1.739 -2.593 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -2.644 -3.130 -2.144 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -5.374 0.599 1.890 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -6.319 0.482 2.949 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 6 9 BRANCH 3 21 ATOM 20 C LIG 1 -2.977 4.571 -3.162 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -2.255 4.043 -2.055 0.00 0.00 -0.490 OA ENDBRANCH 3 21 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 -0.041 2.361 1.004 0.00 0.00 +0.110 C BRANCH 22 23 ATOM 23 C LIG 1 1.156 1.426 0.721 0.00 0.00 -0.014 C ATOM 24 C LIG 1 2.215 2.102 -0.177 0.00 0.00 +0.009 C ATOM 25 C LIG 1 3.397 1.157 -0.425 0.00 0.00 +0.015 C ATOM 26 C LIG 1 3.235 -0.188 0.349 0.00 0.00 +0.029 C ATOM 27 C LIG 1 1.925 -0.834 -0.154 0.00 0.00 +0.015 C ATOM 28 C LIG 1 3.079 0.179 1.841 0.00 0.00 +0.015 C ATOM 29 C LIG 1 0.729 0.111 0.035 0.00 0.00 +0.009 C ATOM 30 C LIG 1 1.841 1.060 2.062 0.00 0.00 +0.009 C BRANCH 26 31 ATOM 31 C LIG 1 4.462 -1.057 0.119 0.00 0.00 +0.116 A ATOM 32 N LIG 1 4.620 -2.389 0.450 0.00 0.00 -0.336 N ATOM 33 C LIG 1 3.679 -3.289 1.071 0.00 0.00 +0.150 C ATOM 34 C LIG 1 5.881 -2.775 0.073 0.00 0.00 +0.119 A ATOM 35 C LIG 1 6.478 -1.659 -0.476 0.00 0.00 +0.162 A ATOM 36 N LIG 1 5.579 -0.608 -0.431 0.00 0.00 -0.228 NA BRANCH 35 37 ATOM 37 C LIG 1 7.859 -1.515 -1.047 0.00 0.00 +0.436 C ATOM 38 F LIG 1 7.845 -1.157 -2.359 0.00 0.00 -0.164 F ATOM 39 F LIG 1 8.601 -0.586 -0.388 0.00 0.00 -0.164 F ATOM 40 F LIG 1 8.559 -2.683 -0.978 0.00 0.00 -0.164 F ENDBRANCH 35 37 ENDBRANCH 26 31 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9