REMARK Name = BDB063331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.578 -1.116 -0.747 0.00 0.00 -0.301 NA ATOM 2 C LIG 1 -2.090 -2.252 0.051 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -1.111 -1.799 1.133 0.00 0.00 +0.028 C ATOM 4 C LIG 1 0.081 -1.044 0.529 0.00 0.00 +0.078 C ATOM 5 C LIG 1 -0.453 0.108 -0.327 0.00 0.00 +0.028 C ATOM 6 C LIG 1 -1.457 -0.390 -1.366 0.00 0.00 +0.085 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.016 -0.529 1.626 0.00 0.00 +0.219 C ATOM 8 N LIG 1 2.194 0.101 1.233 0.00 0.00 -0.298 N ATOM 9 C LIG 1 3.076 0.607 2.300 0.00 0.00 +0.127 C ATOM 10 C LIG 1 4.179 -0.424 2.627 0.00 0.00 +0.127 C ATOM 11 N LIG 1 4.917 -0.793 1.397 0.00 0.00 -0.297 N ATOM 12 C LIG 1 4.040 -1.281 0.315 0.00 0.00 +0.127 C ATOM 13 C LIG 1 2.930 -0.248 0.003 0.00 0.00 +0.127 C ATOM 14 O LIG 1 0.725 -0.656 2.817 0.00 0.00 -0.275 OA BRANCH 11 15 ATOM 15 C LIG 1 5.886 0.127 0.999 0.00 0.00 +0.218 A ATOM 16 N LIG 1 6.261 0.165 -0.292 0.00 0.00 -0.222 NA ATOM 17 C LIG 1 7.221 1.043 -0.651 0.00 0.00 +0.128 A ATOM 18 C LIG 1 7.824 1.909 0.224 0.00 0.00 +0.091 A ATOM 19 C LIG 1 7.385 1.808 1.518 0.00 0.00 +0.128 A ATOM 20 N LIG 1 6.430 0.944 1.917 0.00 0.00 -0.222 NA BRANCH 18 21 ATOM 21 C LIG 1 8.894 2.848 -0.188 0.00 0.00 +0.420 C ATOM 22 F LIG 1 8.929 3.982 0.564 0.00 0.00 -0.166 F ATOM 23 F LIG 1 8.770 3.263 -1.479 0.00 0.00 -0.166 F ATOM 24 F LIG 1 10.134 2.297 -0.092 0.00 0.00 -0.166 F ENDBRANCH 18 21 ENDBRANCH 11 15 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 C LIG 1 -3.537 -1.550 -1.790 0.00 0.00 +0.106 C BRANCH 25 27 ATOM 26 C LIG 1 -5.854 -2.420 -2.367 0.00 0.00 +0.029 C ATOM 27 C LIG 1 -4.913 -2.022 -1.237 0.00 0.00 +0.081 C BRANCH 27 28 ATOM 28 N LIG 1 -5.500 -1.025 -0.303 0.00 0.00 -0.338 N ATOM 29 H LIG 1 -4.884 -1.037 0.522 0.00 0.00 +0.146 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.774 0.305 -0.641 0.00 0.00 +0.064 A ATOM 31 C LIG 1 -5.264 1.413 -0.073 0.00 0.00 +0.142 A ATOM 32 C LIG 1 -5.612 2.754 -0.587 0.00 0.00 +0.278 A ATOM 33 O LIG 1 -5.123 3.782 -0.133 0.00 0.00 -0.266 OA ATOM 34 N LIG 1 -6.504 2.797 -1.626 0.00 0.00 -0.243 N ATOM 35 H LIG 1 -6.770 3.713 -1.977 0.00 0.00 +0.192 HD ATOM 36 N LIG 1 -7.161 1.730 -2.146 0.00 0.00 -0.178 NA ATOM 37 C LIG 1 -6.824 0.577 -1.667 0.00 0.00 +0.156 A BRANCH 31 38 ATOM 38 C LIG 1 -4.311 1.466 1.056 0.00 0.00 +0.424 C ATOM 39 F LIG 1 -3.106 1.985 0.709 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -4.782 2.196 2.102 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.056 0.229 1.576 0.00 0.00 -0.166 F ENDBRANCH 31 38 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 8