REMARK Name = BDB062677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.479 -1.212 -1.225 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.269 -0.086 -0.478 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.814 -0.324 -0.773 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -1.787 -1.751 -1.483 0.00 0.00 +0.068 C ATOM 5 N LIG 1 -0.495 -1.792 -2.172 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.508 -1.187 -3.002 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.239 0.081 0.950 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.876 1.278 1.325 0.00 0.00 +0.145 A ATOM 9 F LIG 1 1.032 2.251 0.413 0.00 0.00 -0.204 F ATOM 10 C LIG 1 1.364 1.475 2.618 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 2.142 2.951 3.045 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 1.229 0.473 3.572 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.617 -0.727 3.221 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.136 -0.925 1.922 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.329 0.813 -1.741 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -2.130 2.174 -1.421 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -1.533 2.511 -0.270 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -2.554 3.222 -2.236 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.213 2.935 -3.419 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -3.748 4.211 -4.438 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -3.450 1.614 -3.774 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.019 0.567 -2.944 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 2.771 -0.397 -1.170 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.680 -0.620 -0.183 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 1.689 -0.635 -1.996 0.00 0.00 +0.235 C ATOM 26 O LIG 1 1.619 -0.378 -3.196 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.866 0.495 -0.407 0.00 0.00 +0.142 A ATOM 28 C LIG 1 3.995 0.226 -1.488 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.369 0.580 -2.786 0.00 0.00 +0.028 A ATOM 30 C LIG 1 5.596 1.207 -3.015 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.441 1.494 -1.943 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.090 1.126 -0.637 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.200 0.428 1.960 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.405 0.095 0.828 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 7.730 2.163 -2.219 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.473 1.837 -3.126 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.971 3.190 -1.377 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.210 3.448 -0.822 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.763 -0.353 0.467 0.00 0.00 +0.118 C BRANCH 39 40 ATOM 40 N LIG 1 -2.709 0.793 1.357 0.00 0.00 -0.310 N ATOM 41 H LIG 1 -2.649 1.719 0.953 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -3.049 0.684 2.690 0.00 0.00 +0.244 C ATOM 43 O LIG 1 -3.389 -0.373 3.210 0.00 0.00 -0.270 OA BRANCH 42 44 ATOM 44 C LIG 1 -3.000 1.937 3.499 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -2.194 3.027 3.146 0.00 0.00 +0.013 A ATOM 46 C LIG 1 -2.171 4.171 3.949 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -2.948 4.229 5.106 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -3.743 3.143 5.468 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -3.766 1.998 4.670 0.00 0.00 +0.013 A ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 50 ATOM 50 C LIG 1 -1.979 -3.012 -0.594 0.00 0.00 +0.025 C BRANCH 50 51 ATOM 51 C LIG 1 -1.967 -4.419 -1.276 0.00 0.00 -0.036 C ATOM 52 C LIG 1 -2.927 -4.479 -2.475 0.00 0.00 +0.010 C ATOM 53 C LIG 1 -0.559 -4.842 -1.731 0.00 0.00 +0.010 C ATOM 54 C LIG 1 -2.442 -5.447 -0.224 0.00 0.00 +0.010 C ENDBRANCH 50 51 ENDBRANCH 4 50 TORSDOF 12