REMARK Name = BDB008710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.326 -0.269 0.665 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.959 -0.374 0.918 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.508 -0.593 2.207 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.849 -0.644 2.263 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.284 -0.480 1.022 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -1.305 -0.741 3.274 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.596 -0.673 2.948 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.199 -0.355 0.159 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -3.143 -0.457 1.720 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.713 -0.449 0.669 0.00 0.00 +0.107 A ATOM 11 N LIG 1 3.034 0.019 -0.556 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 4.346 0.067 -0.866 0.00 0.00 +0.112 A ATOM 13 C LIG 1 5.365 -0.331 -0.011 0.00 0.00 +0.024 A ATOM 14 C LIG 1 5.045 -0.805 1.264 0.00 0.00 -0.038 A ATOM 15 C LIG 1 3.678 -0.853 1.592 0.00 0.00 +0.035 A BRANCH 14 16 ATOM 16 C LIG 1 6.105 -1.239 2.289 0.00 0.00 -0.013 C ATOM 17 C LIG 1 6.055 -0.290 3.505 0.00 0.00 +0.015 C ATOM 18 C LIG 1 5.827 -2.684 2.758 0.00 0.00 +0.015 C ATOM 19 C LIG 1 7.549 -1.212 1.740 0.00 0.00 +0.015 C ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.828 0.019 -0.591 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.258 0.724 -1.051 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -4.813 1.434 -0.133 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.254 0.219 -0.870 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -5.106 -1.034 -0.619 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -6.475 -1.094 -1.355 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.789 -1.916 -2.461 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -4.721 -2.308 -1.425 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 -3.608 -0.835 4.053 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -3.370 -1.020 5.233 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -4.875 -0.742 3.557 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -4.827 -0.597 2.584 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 0.240 -0.384 -1.301 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.055 0.974 -1.950 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.587 2.152 -1.408 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.394 3.383 -2.042 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.320 3.463 -3.245 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.834 2.285 -3.803 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.640 1.055 -3.169 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.545 4.788 -3.930 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.849 5.175 -3.881 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.212 4.759 -5.251 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.170 5.812 -3.387 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10