REMARK Name = BDB053978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.318 -1.645 0.523 0.00 0.00 +0.078 A ATOM 2 C LIG 1 1.051 -2.877 -0.101 0.00 0.00 +0.151 A ATOM 3 C LIG 1 -0.206 -3.460 0.036 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.211 -2.810 0.767 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -1.004 -1.568 1.381 0.00 0.00 +0.032 A ATOM 6 C LIG 1 0.290 -1.027 1.256 0.00 0.00 +0.050 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -1.982 -0.910 2.132 0.00 0.00 -0.327 N ATOM 8 C LIG 1 -2.115 0.558 1.950 0.00 0.00 +0.124 C ATOM 9 C LIG 1 -3.076 0.881 0.792 0.00 0.00 +0.130 C ATOM 10 N LIG 1 -4.363 0.187 0.913 0.00 0.00 -0.264 N ATOM 11 C LIG 1 -5.458 0.735 0.268 0.00 0.00 +0.403 C ATOM 12 O LIG 1 -5.464 1.859 -0.217 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 -4.294 -1.241 1.250 0.00 0.00 +0.130 C ATOM 14 C LIG 1 -3.297 -1.536 2.387 0.00 0.00 +0.124 C BRANCH 11 15 ATOM 15 O LIG 1 -6.515 -0.118 0.243 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.768 0.261 -0.381 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.411 1.450 0.341 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.675 -0.968 -0.204 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.592 0.524 -1.880 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 1 20 ATOM 20 N LIG 1 2.591 -1.065 0.374 0.00 0.00 -0.281 N ATOM 21 H LIG 1 3.284 -1.653 -0.068 0.00 0.00 +0.155 HD BRANCH 20 24 ATOM 22 C LIG 1 4.729 1.716 -0.117 0.00 0.00 +0.092 A ATOM 23 N LIG 1 4.293 0.446 -0.003 0.00 0.00 -0.213 NA ATOM 24 C LIG 1 3.007 0.262 0.331 0.00 0.00 +0.220 A ATOM 25 N LIG 1 2.155 1.273 0.565 0.00 0.00 -0.223 NA ATOM 26 C LIG 1 2.629 2.525 0.439 0.00 0.00 +0.116 A ATOM 27 C LIG 1 3.922 2.810 0.090 0.00 0.00 +0.049 A BRANCH 22 30 ATOM 28 C LIG 1 7.069 -0.058 0.834 0.00 0.00 +0.149 C ATOM 29 N LIG 1 7.172 1.064 -0.076 0.00 0.00 -0.348 N ATOM 30 C LIG 1 6.133 1.866 -0.507 0.00 0.00 +0.068 A ATOM 31 C LIG 1 6.704 2.813 -1.345 0.00 0.00 +0.042 A ATOM 32 C LIG 1 8.109 2.590 -1.429 0.00 0.00 +0.055 A ATOM 33 C LIG 1 8.361 1.499 -0.615 0.00 0.00 +0.099 A BRANCH 32 34 ATOM 34 C LIG 1 9.053 3.379 -2.212 0.00 0.00 +0.243 C ATOM 35 O LIG 1 8.726 4.364 -2.866 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 10.353 2.962 -2.190 0.00 0.00 -0.325 N ATOM 37 H LIG 1 11.003 3.457 -2.783 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 10.639 2.095 -1.765 0.00 0.00 +0.145 HD ENDBRANCH 32 34 ENDBRANCH 22 30 ENDBRANCH 20 24 ENDBRANCH 1 20 BRANCH 2 39 ATOM 39 O LIG 1 2.101 -3.433 -0.789 0.00 0.00 -0.404 OA BRANCH 39 40 ATOM 40 C LIG 1 1.771 -4.319 -1.844 0.00 0.00 +0.575 C ATOM 41 F LIG 1 0.852 -3.784 -2.674 0.00 0.00 -0.133 F ATOM 42 F LIG 1 2.891 -4.566 -2.561 0.00 0.00 -0.133 F ATOM 43 F LIG 1 1.316 -5.497 -1.366 0.00 0.00 -0.133 F ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 9