REMARK Name = BDB040220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.305 0.888 0.838 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.781 1.183 1.663 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.848 1.589 2.807 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.991 0.905 0.877 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.314 1.038 1.257 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.301 0.703 0.321 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.918 0.241 -0.963 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.566 0.112 -1.334 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.610 0.456 -0.382 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.118 0.422 -0.469 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.047 0.835 0.657 0.00 0.00 -0.035 A ATOM 12 C LIG 1 2.682 0.698 0.316 0.00 0.00 +0.048 A ATOM 13 C LIG 1 1.658 1.030 1.211 0.00 0.00 +0.130 A ATOM 14 N LIG 1 1.944 1.486 2.441 0.00 0.00 -0.220 NA ATOM 15 C LIG 1 3.236 1.613 2.780 0.00 0.00 +0.132 A ATOM 16 CL LIG 1 3.510 2.190 4.372 0.00 0.00 -0.062 Cl ATOM 17 C LIG 1 4.299 1.305 1.951 0.00 0.00 +0.044 A BRANCH 11 18 ATOM 18 C LIG 1 5.243 0.431 -0.384 0.00 0.00 +0.003 C ATOM 19 C LIG 1 6.519 1.363 -0.363 0.00 0.00 +0.012 C ATOM 20 C LIG 1 5.832 2.227 -1.437 0.00 0.00 +0.002 C ATOM 21 C LIG 1 5.051 0.969 -1.860 0.00 0.00 +0.012 C BRANCH 18 22 ATOM 22 C LIG 1 5.492 -1.083 -0.215 0.00 0.00 +0.088 C BRANCH 22 25 ATOM 23 C LIG 1 8.360 -1.882 0.718 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.826 -2.015 -0.611 0.00 0.00 -0.320 N ATOM 25 C LIG 1 6.573 -1.671 -1.052 0.00 0.00 +0.134 A ATOM 26 N LIG 1 6.482 -1.988 -2.328 0.00 0.00 -0.135 NA ATOM 27 N LIG 1 7.687 -2.511 -2.730 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.482 -2.524 -1.688 0.00 0.00 +0.224 A ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.161 -0.388 -2.694 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.334 0.485 -3.333 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.473 -1.560 -2.623 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.203 -0.608 -3.538 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.768 0.814 0.676 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 -6.364 -0.519 0.763 0.00 0.00 -0.307 NA ATOM 35 H LIG 1 -5.915 -1.022 1.529 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -7.836 -0.482 0.860 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -8.328 -1.957 0.756 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -8.404 -1.788 -0.775 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -8.449 -0.262 -0.552 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -8.387 0.298 2.034 0.00 0.00 +0.027 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8