REMARK Name = BDB053970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.057 0.393 -0.464 0.00 0.00 +0.220 A ATOM 2 N LIG 1 -2.329 0.706 -0.166 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -3.298 -0.055 -0.708 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -3.044 -1.122 -1.536 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.719 -1.375 -1.771 0.00 0.00 +0.116 A ATOM 6 N LIG 1 -0.722 -0.638 -1.251 0.00 0.00 -0.223 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -4.667 0.345 -0.372 0.00 0.00 +0.069 A ATOM 8 N LIG 1 -5.106 0.740 0.879 0.00 0.00 -0.336 N ATOM 9 C LIG 1 -6.449 1.027 0.828 0.00 0.00 +0.099 A ATOM 10 C LIG 1 -6.913 0.821 -0.458 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -5.782 0.379 -1.202 0.00 0.00 +0.042 A BRANCH 10 12 ATOM 12 C LIG 1 -8.295 1.028 -0.872 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -9.205 1.296 -0.095 0.00 0.00 -0.270 OA ATOM 14 N LIG 1 -8.534 0.927 -2.212 0.00 0.00 -0.325 N ATOM 15 H LIG 1 -9.461 1.191 -2.516 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -7.788 0.941 -2.888 0.00 0.00 +0.145 HD ENDBRANCH 10 12 BRANCH 8 17 ATOM 17 C LIG 1 -4.325 0.845 2.102 0.00 0.00 +0.235 C BRANCH 17 18 ATOM 18 C LIG 1 -4.073 -0.486 2.771 0.00 0.00 +0.407 C ATOM 19 F LIG 1 -5.226 -1.080 3.153 0.00 0.00 -0.169 F ATOM 20 F LIG 1 -3.333 -0.307 3.893 0.00 0.00 -0.169 F ATOM 21 F LIG 1 -3.402 -1.357 1.989 0.00 0.00 -0.169 F ENDBRANCH 17 18 ENDBRANCH 8 17 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 N LIG 1 -0.102 1.226 0.106 0.00 0.00 -0.281 N ATOM 23 H LIG 1 -0.556 1.921 0.682 0.00 0.00 +0.155 HD BRANCH 22 26 ATOM 24 C LIG 1 3.515 0.245 -0.358 0.00 0.00 +0.032 A ATOM 25 C LIG 1 2.105 0.243 -0.438 0.00 0.00 +0.050 A ATOM 26 C LIG 1 1.299 1.217 0.169 0.00 0.00 +0.078 A ATOM 27 C LIG 1 1.949 2.268 0.838 0.00 0.00 +0.151 A ATOM 28 C LIG 1 3.337 2.293 0.960 0.00 0.00 +0.050 A ATOM 29 C LIG 1 4.105 1.293 0.360 0.00 0.00 +0.027 A BRANCH 24 34 ATOM 30 C LIG 1 6.222 -3.669 0.947 0.00 0.00 +0.105 C ATOM 31 N LIG 1 6.165 -2.993 -0.347 0.00 0.00 -0.302 NA ATOM 32 C LIG 1 6.464 -1.548 -0.193 0.00 0.00 +0.103 C ATOM 33 C LIG 1 5.708 -0.648 -1.193 0.00 0.00 +0.120 C ATOM 34 N LIG 1 4.252 -0.763 -0.986 0.00 0.00 -0.327 N ATOM 35 C LIG 1 3.775 -2.146 -0.724 0.00 0.00 +0.120 C ATOM 36 C LIG 1 4.864 -3.206 -1.020 0.00 0.00 +0.103 C ENDBRANCH 24 34 BRANCH 27 37 ATOM 37 O LIG 1 1.169 3.232 1.427 0.00 0.00 -0.404 OA BRANCH 37 38 ATOM 38 C LIG 1 1.378 4.512 0.837 0.00 0.00 +0.575 C ATOM 39 F LIG 1 2.544 5.051 1.253 0.00 0.00 -0.133 F ATOM 40 F LIG 1 0.377 5.329 1.236 0.00 0.00 -0.133 F ATOM 41 F LIG 1 1.359 4.455 -0.510 0.00 0.00 -0.133 F ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 9