REMARK Name = BDB006218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.563 -0.256 0.880 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -1.972 -0.104 -0.392 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.616 -0.203 -0.143 0.00 0.00 +0.031 A ATOM 4 C LIG 1 0.719 -0.199 -0.789 0.00 0.00 +0.146 C ATOM 5 N LIG 1 1.642 -0.320 0.386 0.00 0.00 -0.253 N ATOM 6 C LIG 1 0.918 -0.317 1.618 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.340 -0.368 2.763 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.473 -0.257 1.230 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.622 -0.183 1.882 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.030 -0.440 0.267 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.867 -0.458 1.324 0.00 0.00 +0.112 A ATOM 12 N LIG 1 5.246 -0.564 1.198 0.00 0.00 -0.310 N ATOM 13 C LIG 1 5.886 -0.625 -0.041 0.00 0.00 +0.270 A ATOM 14 O LIG 1 7.106 -0.663 -0.173 0.00 0.00 -0.266 OA ATOM 15 C LIG 1 4.968 -0.642 -1.220 0.00 0.00 +0.107 A ATOM 16 CL LIG 1 5.656 -0.780 -2.793 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 3.641 -0.559 -1.051 0.00 0.00 +0.050 A BRANCH 12 18 ATOM 18 C LIG 1 6.074 -0.539 2.405 0.00 0.00 +0.152 C BRANCH 18 19 ATOM 19 C LIG 1 6.577 0.866 2.745 0.00 0.00 +0.177 C BRANCH 19 20 ATOM 20 O LIG 1 7.224 0.879 4.014 0.00 0.00 -0.393 OA ATOM 21 H LIG 1 6.546 0.721 4.694 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 5 10 BRANCH 4 22 ATOM 22 C LIG 1 0.836 1.114 -1.543 0.00 0.00 -0.022 A ATOM 23 C LIG 1 0.796 1.104 -2.950 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.905 2.292 -3.678 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.054 3.504 -3.009 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 1.185 4.965 -3.906 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 1.096 3.538 -1.619 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.988 2.351 -0.889 0.00 0.00 +0.007 A ENDBRANCH 4 22 BRANCH 1 30 ATOM 29 C LIG 1 -4.725 -1.415 0.644 0.00 0.00 +0.145 A ATOM 30 C LIG 1 -3.906 -0.474 1.272 0.00 0.00 +0.107 A ATOM 31 C LIG 1 -4.394 0.220 2.391 0.00 0.00 +0.031 A ATOM 32 C LIG 1 -5.716 0.047 2.806 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -6.551 -0.835 2.123 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.056 -1.569 1.046 0.00 0.00 +0.048 A BRANCH 29 36 ATOM 35 C LIG 1 -3.810 -3.473 0.206 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -4.261 -2.234 -0.348 0.00 0.00 -0.493 OA ENDBRANCH 29 36 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 -2.632 0.259 -1.704 0.00 0.00 +0.032 C ATOM 38 C LIG 1 -2.603 -0.882 -2.719 0.00 0.00 +0.014 C ATOM 39 C LIG 1 -4.005 0.918 -1.622 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 8