REMARK Name = BDB025230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.911 -0.877 2.381 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.298 -0.043 1.430 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.020 1.198 1.077 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.274 0.898 0.238 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.184 2.242 0.321 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.764 2.272 0.842 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.183 0.904 0.629 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.867 0.714 0.160 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.069 1.652 -0.185 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.136 1.000 -0.589 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.932 -0.367 -0.464 0.00 0.00 -0.309 N ATOM 12 C LIG 1 0.363 -0.566 -0.018 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.127 -1.706 0.241 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.432 -1.510 0.714 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.965 -0.232 0.933 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.055 -0.706 2.797 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.894 -1.444 -0.690 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.216 -1.658 -2.178 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.615 -2.235 -2.420 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.111 -3.189 -1.325 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -4.011 -2.595 0.088 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -3.158 -1.325 0.173 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.384 -4.526 -1.380 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -2.230 -4.672 -1.751 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.131 -5.558 -0.931 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.032 -5.318 -0.642 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 4.710 -2.678 3.878 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.108 -1.866 2.870 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.292 1.509 -1.083 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -2.937 0.899 -1.563 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.668 2.867 -1.184 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -1.975 3.920 -0.578 0.00 0.00 +0.061 A ATOM 33 C LIG 1 -2.415 5.234 -0.721 0.00 0.00 +0.125 A ATOM 34 F LIG 1 -1.735 6.226 -0.130 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -3.550 5.538 -1.460 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -4.259 4.509 -2.068 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -3.821 3.187 -1.927 0.00 0.00 +0.023 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6