REMARK Name = BDB010889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.105 0.007 0.977 0.00 0.00 +0.142 A ATOM 2 N LIG 1 0.088 0.619 0.621 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.114 1.985 0.642 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.471 2.119 0.894 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.124 3.291 0.943 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.325 4.336 0.735 0.00 0.00 +0.202 A ATOM 7 N LIG 1 0.009 4.327 0.502 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 0.649 3.135 0.468 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -2.061 0.912 1.095 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.944 5.681 0.758 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.163 6.761 0.589 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.167 6.773 0.448 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.961 7.833 0.651 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.607 8.996 0.540 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.249 7.405 0.860 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.193 5.974 0.924 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.091 3.192 0.272 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.975 2.889 1.319 0.00 0.00 +0.030 A ATOM 19 C LIG 1 4.355 2.956 1.122 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 5.420 2.548 2.409 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 4.876 3.343 -0.110 0.00 0.00 +0.020 A ATOM 22 C LIG 1 4.012 3.673 -1.152 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.630 3.604 -0.959 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.288 -1.483 1.206 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 -2.767 -1.918 0.997 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -3.027 -3.359 1.476 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -4.470 -3.797 1.230 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.866 -3.641 -0.232 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.624 -2.219 -0.722 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.181 -1.779 -0.483 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 0.008 -2.782 2.746 0.00 0.00 +0.195 C ATOM 32 O LIG 1 -0.887 -1.695 2.566 0.00 0.00 -0.372 OA ENDBRANCH 24 32 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 1.325 -0.065 0.280 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.665 -0.052 -1.228 0.00 0.00 +0.009 C ATOM 35 C LIG 1 0.708 -0.906 -2.085 0.00 0.00 +0.005 C ATOM 36 C LIG 1 1.276 -2.263 -2.514 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.180 -2.877 -1.446 0.00 0.00 -0.014 C ATOM 38 C LIG 1 2.661 -4.267 -1.861 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.372 -1.959 -1.126 0.00 0.00 +0.003 C ATOM 40 C LIG 1 3.119 -0.485 -1.454 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7