REMARK Name = BDB032221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.413 -0.396 -0.446 0.00 0.00 -0.012 A ATOM 2 C LIG 1 0.292 -0.664 0.336 0.00 0.00 +0.119 A ATOM 3 N LIG 1 -0.986 -0.470 -0.065 0.00 0.00 -0.221 NA ATOM 4 C LIG 1 -1.157 -0.003 -1.321 0.00 0.00 +0.215 A ATOM 5 C LIG 1 -0.118 0.303 -2.182 0.00 0.00 +0.067 A ATOM 6 C LIG 1 1.184 0.082 -1.742 0.00 0.00 +0.012 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.799 -0.689 0.071 0.00 0.00 +0.138 C BRANCH 7 8 ATOM 8 N LIG 1 3.728 0.356 -0.348 0.00 0.00 -0.340 N ATOM 9 H LIG 1 3.352 1.294 -0.219 0.00 0.00 +0.146 HD BRANCH 8 14 ATOM 10 C LIG 1 9.311 0.123 0.612 0.00 0.00 +0.124 A ATOM 11 C LIG 1 7.916 0.227 0.380 0.00 0.00 +0.022 A ATOM 12 C LIG 1 7.130 -0.927 0.595 0.00 0.00 -0.011 A ATOM 13 C LIG 1 5.736 -0.885 0.373 0.00 0.00 +0.031 A ATOM 14 C LIG 1 5.085 0.286 -0.033 0.00 0.00 +0.028 A ATOM 15 C LIG 1 5.878 1.416 -0.273 0.00 0.00 +0.023 A ATOM 16 C LIG 1 7.755 -2.104 1.017 0.00 0.00 +0.028 A ATOM 17 C LIG 1 9.124 -2.094 1.214 0.00 0.00 +0.113 A ATOM 18 C LIG 1 7.262 1.397 -0.063 0.00 0.00 +0.014 A ATOM 19 N LIG 1 9.905 -1.011 1.023 0.00 0.00 -0.240 NA BRANCH 10 20 ATOM 20 N LIG 1 10.167 1.217 0.404 0.00 0.00 -0.343 N ATOM 21 H LIG 1 9.870 1.992 0.988 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 10.109 1.499 -0.568 0.00 0.00 +0.144 HD ENDBRANCH 10 20 ENDBRANCH 8 14 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 O LIG 1 -2.430 0.277 -1.761 0.00 0.00 -0.476 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.404 -0.690 -1.359 0.00 0.00 +0.234 C BRANCH 24 25 ATOM 25 C LIG 1 -4.649 0.042 -0.846 0.00 0.00 +0.035 C ATOM 26 C LIG 1 -5.818 -0.945 -0.696 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -6.981 -0.317 -0.008 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -6.841 0.780 0.801 0.00 0.00 -0.334 N ATOM 29 C LIG 1 -8.067 1.092 1.312 0.00 0.00 +0.119 A ATOM 30 C LIG 1 -8.944 0.164 0.767 0.00 0.00 +0.162 A ATOM 31 C LIG 1 -5.611 1.524 0.972 0.00 0.00 +0.123 C ATOM 32 N LIG 1 -8.237 -0.708 -0.056 0.00 0.00 -0.228 NA ATOM 33 C LIG 1 -4.378 0.751 0.496 0.00 0.00 +0.029 C BRANCH 30 34 ATOM 34 C LIG 1 -10.430 0.052 0.966 0.00 0.00 +0.436 C ATOM 35 F LIG 1 -11.122 0.687 -0.019 0.00 0.00 -0.164 F ATOM 36 F LIG 1 -10.829 0.616 2.141 0.00 0.00 -0.164 F ATOM 37 F LIG 1 -10.866 -1.235 0.991 0.00 0.00 -0.164 F ENDBRANCH 30 34 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 8