REMARK Name = BDB008253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.952 -0.369 -0.659 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.149 0.660 -0.977 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.123 0.652 -0.544 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -1.637 -0.391 0.218 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -0.818 -1.476 0.535 0.00 0.00 -0.011 A ATOM 6 C LIG 1 0.501 -1.458 0.078 0.00 0.00 +0.052 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.336 -2.614 1.306 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.260 -2.692 2.726 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -1.798 -3.848 3.339 0.00 0.00 +0.077 A ATOM 10 C LIG 1 -1.751 -3.976 4.718 0.00 0.00 +0.066 A ATOM 11 C LIG 1 -1.185 -2.990 5.513 0.00 0.00 +0.128 A ATOM 12 C LIG 1 -0.649 -1.848 4.952 0.00 0.00 +0.077 A ATOM 13 F LIG 1 -1.157 -3.148 6.843 0.00 0.00 -0.205 F ATOM 14 N LIG 1 -2.363 -4.846 2.646 0.00 0.00 -0.255 NA ATOM 15 C LIG 1 -2.421 -4.745 1.304 0.00 0.00 +0.112 A ATOM 16 C LIG 1 -0.690 -1.708 3.572 0.00 0.00 +0.136 A ATOM 17 F LIG 1 -0.162 -0.587 3.057 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -1.930 -3.667 0.600 0.00 0.00 +0.029 A ENDBRANCH 5 7 BRANCH 1 20 ATOM 19 C LIG 1 3.001 0.607 -1.679 0.00 0.00 +0.235 C ATOM 20 N LIG 1 2.282 -0.410 -1.079 0.00 0.00 -0.269 N ATOM 21 H LIG 1 2.850 -1.215 -0.835 0.00 0.00 +0.156 HD ATOM 22 O LIG 1 2.626 1.746 -1.919 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 4.417 0.106 -2.080 0.00 0.00 +0.137 C ATOM 24 C LIG 1 5.376 1.284 -2.243 0.00 0.00 +0.034 C BRANCH 23 26 ATOM 25 C LIG 1 5.986 -1.693 -1.554 0.00 0.00 +0.101 C ATOM 26 N LIG 1 4.884 -0.876 -1.059 0.00 0.00 -0.309 NA ATOM 27 H LIG 1 5.203 -0.351 -0.241 0.00 0.00 +0.122 HD ENDBRANCH 23 26 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 3 28 ATOM 28 N LIG 1 -1.998 1.700 -0.837 0.00 0.00 -0.265 N ATOM 29 H LIG 1 -2.925 1.686 -0.427 0.00 0.00 +0.157 HD ATOM 30 C LIG 1 -1.745 2.785 -1.647 0.00 0.00 +0.268 C ATOM 31 O LIG 1 -0.751 3.023 -2.317 0.00 0.00 -0.268 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.897 3.746 -1.685 0.00 0.00 +0.126 A ATOM 33 N LIG 1 -4.004 3.389 -0.964 0.00 0.00 -0.249 NA ATOM 34 C LIG 1 -5.043 4.259 -1.000 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -5.034 5.453 -1.711 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -6.399 6.493 -1.699 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -3.895 5.788 -2.434 0.00 0.00 +0.024 A ATOM 38 C LIG 1 -2.803 4.921 -2.424 0.00 0.00 +0.034 A ENDBRANCH 30 32 ENDBRANCH 3 28 TORSDOF 6