REMARK Name = BDB062841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.535 0.187 4.556 0.00 0.00 +0.045 C ATOM 2 C LIG 1 0.685 0.646 3.397 0.00 0.00 -0.029 A ATOM 3 C LIG 1 1.107 0.471 2.057 0.00 0.00 +0.031 A ATOM 4 C LIG 1 0.289 0.994 1.049 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -0.942 1.595 1.349 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -1.379 1.746 2.669 0.00 0.00 -0.038 A ATOM 7 C LIG 1 -2.666 2.442 3.002 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.549 1.266 3.686 0.00 0.00 +0.009 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.755 2.092 0.220 0.00 0.00 +0.247 C ATOM 10 N LIG 1 -2.691 1.229 -0.333 0.00 0.00 -0.294 N ATOM 11 C LIG 1 -3.577 1.724 -1.389 0.00 0.00 +0.132 C ATOM 12 C LIG 1 -5.001 1.117 -1.301 0.00 0.00 +0.118 C ATOM 13 N LIG 1 -4.938 -0.381 -1.358 0.00 0.00 -0.305 N ATOM 14 C LIG 1 -3.655 -0.995 -0.950 0.00 0.00 +0.126 C ATOM 15 C LIG 1 -2.918 -0.151 0.104 0.00 0.00 +0.127 C ATOM 16 O LIG 1 -1.564 3.241 -0.165 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 -6.089 -1.106 -1.034 0.00 0.00 +0.157 A ATOM 18 C LIG 1 -6.198 -2.484 -1.296 0.00 0.00 +0.163 A ATOM 19 F LIG 1 -5.200 -3.162 -1.886 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -7.359 -3.180 -0.971 0.00 0.00 +0.043 A ATOM 21 C LIG 1 -8.415 -2.495 -0.391 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -8.261 -1.138 -0.178 0.00 0.00 +0.113 A ATOM 23 N LIG 1 -7.142 -0.440 -0.498 0.00 0.00 -0.237 NA ENDBRANCH 13 17 BRANCH 12 24 ATOM 24 C LIG 1 -5.835 1.684 -2.477 0.00 0.00 +0.179 C BRANCH 24 25 ATOM 25 O LIG 1 -7.236 1.697 -2.201 0.00 0.00 -0.393 OA ATOM 26 H LIG 1 -7.405 0.910 -1.641 0.00 0.00 +0.209 HD ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 5 9 BRANCH 3 27 ATOM 27 N LIG 1 2.364 -0.092 1.799 0.00 0.00 -0.341 N ATOM 28 H LIG 1 2.619 -0.770 2.512 0.00 0.00 +0.146 HD BRANCH 27 29 ATOM 29 C LIG 1 2.796 -0.474 0.446 0.00 0.00 +0.073 C ATOM 30 C LIG 1 3.835 -1.602 0.566 0.00 0.00 +0.041 C ATOM 31 C LIG 1 4.621 -1.761 -0.728 0.00 0.00 +0.107 C ATOM 32 N LIG 1 5.293 -0.509 -1.108 0.00 0.00 -0.329 N ATOM 33 C LIG 1 4.870 0.714 -0.404 0.00 0.00 +0.107 C ATOM 34 C LIG 1 3.349 0.744 -0.312 0.00 0.00 +0.041 C BRANCH 32 35 ATOM 35 C LIG 1 6.691 -0.603 -1.248 0.00 0.00 +0.047 A ATOM 36 C LIG 1 7.303 -0.378 -2.497 0.00 0.00 +0.073 A ATOM 37 C LIG 1 8.697 -0.463 -2.629 0.00 0.00 +0.021 A ATOM 38 C LIG 1 9.493 -0.769 -1.526 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.901 -0.993 -0.287 0.00 0.00 +0.002 A ATOM 40 C LIG 1 7.513 -0.909 -0.149 0.00 0.00 +0.024 A BRANCH 36 41 ATOM 41 C LIG 1 6.520 -0.066 -3.661 0.00 0.00 +0.101 C ATOM 42 N LIG 1 5.932 0.185 -4.631 0.00 0.00 -0.191 NA ENDBRANCH 36 41 ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 3 27 TORSDOF 8