REMARK Name = BDB011043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.425 -0.372 1.222 0.00 0.00 +0.150 A ATOM 2 N LIG 1 -0.412 0.552 0.965 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.010 1.695 0.445 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.343 1.352 0.310 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.292 2.144 -0.209 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -2.829 3.335 -0.592 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.559 3.782 -0.488 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -0.619 2.973 0.050 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.579 0.107 0.784 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.802 4.272 -1.189 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -5.080 3.821 -1.290 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -5.750 4.855 -1.861 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -6.936 4.877 -2.135 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -4.830 5.847 -2.061 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -5.022 6.750 -2.472 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -3.594 5.477 -1.635 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.703 3.555 0.187 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.174 4.028 1.421 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.451 4.575 1.510 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 3.053 5.138 3.014 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 3.225 4.639 0.362 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.806 4.205 -0.850 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.550 3.698 -0.911 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -0.292 -1.891 2.961 0.00 0.00 +0.056 C ATOM 25 C LIG 1 -1.345 -1.756 1.865 0.00 0.00 +0.169 C ATOM 26 F LIG 1 -2.535 -1.978 2.528 0.00 0.00 -0.234 F BRANCH 25 27 ATOM 27 C LIG 1 -1.235 -2.864 0.792 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -2.428 -2.939 -0.169 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -2.317 -4.317 -0.814 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -1.499 -5.173 0.150 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -1.210 -4.287 1.356 0.00 0.00 +0.007 C ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 32 ATOM 32 C LIG 1 1.016 0.388 1.177 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 1.738 -0.572 0.215 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.247 -0.569 0.488 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.971 -1.643 -0.329 0.00 0.00 +0.003 C ATOM 36 C LIG 1 3.435 -1.818 -1.762 0.00 0.00 -0.014 C ATOM 37 C LIG 1 2.643 -3.121 -1.913 0.00 0.00 +0.007 C ATOM 38 C LIG 1 2.612 -0.607 -2.207 0.00 0.00 +0.003 C ATOM 39 C LIG 1 1.449 -0.274 -1.268 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 6