REMARK Name = BDB005396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.421 -0.227 0.860 0.00 0.00 +0.164 A ATOM 2 N LIG 1 0.600 0.075 -0.238 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.618 0.374 0.289 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.975 0.785 -0.135 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.598 1.007 1.214 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.722 0.673 2.284 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.911 0.718 3.489 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.489 0.295 1.639 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.751 -0.094 2.006 0.00 0.00 -0.221 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.929 1.508 1.378 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.608 2.184 0.349 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.986 2.460 -0.809 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.919 2.642 0.516 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.724 3.469 -0.764 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.586 2.445 1.720 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.932 1.792 2.759 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.619 1.332 2.589 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.700 -0.293 -0.930 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.188 -0.009 -2.218 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.858 -0.984 -2.961 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.049 -2.255 -2.426 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.871 -3.455 -3.344 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.578 -2.558 -1.152 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.909 -1.583 -0.407 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.286 -1.839 1.234 0.00 0.00 +0.167 A ATOM 26 C LIG 1 2.830 -0.622 0.765 0.00 0.00 +0.153 A ATOM 27 N LIG 1 3.626 0.324 0.207 0.00 0.00 -0.208 NA ATOM 28 C LIG 1 4.936 0.067 0.113 0.00 0.00 +0.218 A ATOM 29 N LIG 1 5.467 -1.092 0.535 0.00 0.00 -0.219 NA ATOM 30 C LIG 1 4.640 -2.010 1.083 0.00 0.00 +0.162 A BRANCH 28 31 ATOM 31 N LIG 1 5.766 1.018 -0.485 0.00 0.00 -0.306 N ATOM 32 C LIG 1 5.245 2.376 -0.435 0.00 0.00 +0.132 C ATOM 33 C LIG 1 7.179 0.854 -0.178 0.00 0.00 +0.132 C ENDBRANCH 28 31 BRANCH 25 35 ATOM 34 C LIG 1 2.953 -3.836 2.466 0.00 0.00 +0.277 C ATOM 35 O LIG 1 2.405 -2.746 1.736 0.00 0.00 -0.491 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.999 0.036 -1.642 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.581 -1.270 -2.315 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.544 1.260 -2.436 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6