REMARK Name = BDB010681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.122 -1.820 -0.082 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.259 -0.755 -0.285 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.891 -1.014 0.422 0.00 0.00 +0.151 A ATOM 4 C LIG 1 0.653 -2.224 1.045 0.00 0.00 +0.186 A ATOM 5 N LIG 1 1.533 -2.841 1.849 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.678 -2.157 1.991 0.00 0.00 +0.244 A ATOM 7 N LIG 1 3.000 -0.968 1.425 0.00 0.00 -0.185 NA ATOM 8 C LIG 1 2.101 -0.381 0.622 0.00 0.00 +0.245 A ATOM 9 N LIG 1 -0.583 -2.705 0.736 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.074 -1.562 0.471 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.874 -1.782 -0.402 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.584 -1.710 0.140 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.457 -1.935 -0.661 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -2.627 -2.280 -2.006 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -3.909 -2.372 -2.549 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.027 -2.123 -1.751 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.716 -2.794 2.878 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.624 -3.851 3.480 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.854 -2.067 2.977 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 5.418 -2.601 3.574 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 2 21 ATOM 21 C LIG 1 -0.523 0.413 -1.114 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 -1.397 1.424 -0.411 0.00 0.00 -0.028 A ATOM 23 C LIG 1 -0.905 2.180 0.663 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -1.724 3.106 1.316 0.00 0.00 +0.013 A ATOM 25 C LIG 1 -3.048 3.304 0.902 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -3.540 2.549 -0.170 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -2.722 1.625 -0.824 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 -3.942 4.284 1.623 0.00 0.00 +0.417 C ATOM 29 F LIG 1 -4.857 4.873 0.803 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -4.658 3.696 2.620 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.256 5.306 2.207 0.00 0.00 -0.166 F ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 8 32 ATOM 32 O LIG 1 2.371 0.830 0.030 0.00 0.00 -0.475 OA BRANCH 32 33 ATOM 33 C LIG 1 3.703 1.327 0.206 0.00 0.00 +0.234 C BRANCH 33 34 ATOM 34 C LIG 1 4.564 0.910 -0.975 0.00 0.00 +0.027 C ATOM 35 C LIG 1 6.032 1.416 -0.951 0.00 0.00 +0.007 C ATOM 36 C LIG 1 6.420 0.091 -1.640 0.00 0.00 +0.001 C ATOM 37 C LIG 1 5.162 -0.524 -0.995 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 9