REMARK Name = BDB040796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.892 -0.512 0.587 0.00 0.00 +0.401 C ATOM 2 N LIG 1 0.320 -0.702 -0.002 0.00 0.00 -0.275 N ATOM 3 H LIG 1 0.549 -0.039 -0.731 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -1.300 -1.117 1.566 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.347 -1.609 0.555 0.00 0.00 +0.111 C ATOM 6 C LIG 1 2.550 -1.862 -0.373 0.00 0.00 +0.129 C ATOM 7 N LIG 1 3.221 -0.793 0.317 0.00 0.00 -0.326 N ATOM 8 C LIG 1 2.375 -0.924 1.476 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 4.604 -0.517 0.305 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.403 -0.895 -0.778 0.00 0.00 +0.062 A ATOM 11 C LIG 1 6.769 -0.612 -0.786 0.00 0.00 +0.132 A ATOM 12 F LIG 1 7.495 -0.995 -1.846 0.00 0.00 -0.205 F ATOM 13 C LIG 1 7.386 0.059 0.270 0.00 0.00 +0.035 A ATOM 14 C LIG 1 6.579 0.447 1.337 0.00 0.00 +0.132 A ATOM 15 F LIG 1 7.115 1.113 2.371 0.00 0.00 -0.205 F ATOM 16 C LIG 1 5.211 0.172 1.361 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 8.869 0.358 0.269 0.00 0.00 +0.111 C ATOM 18 C LIG 1 9.716 -0.907 0.133 0.00 0.00 +0.227 C ATOM 19 O LIG 1 9.393 -1.995 0.606 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 10.931 -0.764 -0.493 0.00 0.00 -0.256 N ATOM 21 H LIG 1 11.493 -1.602 -0.558 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 11.523 0.389 -0.940 0.00 0.00 +0.219 C ATOM 23 O LIG 1 12.671 0.386 -1.378 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 10.722 1.659 -0.789 0.00 0.00 +0.097 C ATOM 25 C LIG 1 9.229 1.371 -0.823 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 -1.565 0.455 -0.082 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 -4.633 1.224 0.985 0.00 0.00 +0.058 C ATOM 28 C LIG 1 -3.268 1.323 1.780 0.00 0.00 +0.064 C ATOM 29 C LIG 1 -2.851 0.751 0.410 0.00 0.00 +0.118 C ATOM 30 C LIG 1 -3.812 1.813 -0.204 0.00 0.00 +0.064 C ATOM 31 C LIG 1 -4.094 -0.169 0.511 0.00 0.00 +0.064 C BRANCH 27 33 ATOM 32 N LIG 1 -7.078 0.859 1.327 0.00 0.00 -0.274 N ATOM 33 C LIG 1 -5.954 1.673 1.536 0.00 0.00 +0.226 C ATOM 34 O LIG 1 -6.027 2.705 2.220 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -8.314 1.278 1.979 0.00 0.00 +0.138 C BRANCH 32 39 ATOM 36 C LIG 1 -7.102 0.790 -3.627 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -7.258 0.079 -2.315 0.00 0.00 -0.049 A ATOM 38 C LIG 1 -7.076 0.768 -1.110 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -7.249 0.120 0.125 0.00 0.00 +0.039 A ATOM 40 C LIG 1 -7.622 -1.235 0.161 0.00 0.00 -0.029 A ATOM 41 C LIG 1 -7.811 -1.988 1.449 0.00 0.00 +0.045 C ATOM 42 C LIG 1 -7.834 -1.909 -1.052 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -7.652 -1.260 -2.276 0.00 0.00 +0.004 A ENDBRANCH 32 39 ENDBRANCH 27 33 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7