REMARK Name = BDB050398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.025 -0.462 0.624 0.00 0.00 +0.080 A ATOM 2 N LIG 1 1.318 -0.335 1.083 0.00 0.00 -0.325 N ATOM 3 C LIG 1 1.716 -1.561 1.550 0.00 0.00 +0.200 A ATOM 4 N LIG 1 0.783 -2.468 1.389 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -0.269 -1.806 0.801 0.00 0.00 +0.097 A ENDROOT BRANCH 1 7 ATOM 6 CA LIG 1 -1.681 0.509 -1.105 0.00 0.00 +0.135 A ATOM 7 C LIG 1 -0.884 0.658 0.018 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -1.058 1.986 0.516 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -1.961 2.623 -0.337 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -2.368 3.952 -0.162 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -1.859 4.641 0.942 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -0.990 4.029 1.838 0.00 0.00 +0.021 A ATOM 13 CL LIG 1 -2.335 6.275 1.205 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -0.591 2.700 1.641 0.00 0.00 +0.012 A ATOM 15 N LIG 1 -2.320 1.713 -1.301 0.00 0.00 -0.348 N ATOM 16 H LIG 1 -2.915 1.923 -2.093 0.00 0.00 +0.166 HD BRANCH 6 18 ATOM 17 O LIG 1 -0.809 -1.071 -2.641 0.00 0.00 -0.243 OA ATOM 18 C LIG 1 -1.755 -0.566 -2.059 0.00 0.00 +0.354 C BRANCH 18 19 ATOM 19 OXT LIG 1 -3.041 -0.913 -2.299 0.00 0.00 -0.476 OA ATOM 20 HXT LIG 1 -3.637 -0.634 -1.577 0.00 0.00 +0.295 HD ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 1 7 BRANCH 5 21 ATOM 21 C LIG 1 -1.534 -2.470 0.563 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -1.574 -3.609 -0.252 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -2.786 -4.260 -0.490 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -3.949 -3.780 0.101 0.00 0.00 +0.123 A ATOM 25 F LIG 1 -5.112 -4.402 -0.127 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -3.925 -2.663 0.929 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -2.715 -2.007 1.164 0.00 0.00 +0.013 A ENDBRANCH 5 21 BRANCH 2 28 ATOM 28 C LIG 1 2.217 0.798 0.918 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 3.388 0.480 0.015 0.00 0.00 -0.028 A ATOM 30 C LIG 1 4.703 0.594 0.490 0.00 0.00 +0.007 A ATOM 31 C LIG 1 5.785 0.313 -0.348 0.00 0.00 +0.020 A ATOM 32 C LIG 1 5.560 -0.080 -1.665 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 6.896 -0.424 -2.694 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 4.262 -0.192 -2.155 0.00 0.00 +0.020 A ATOM 35 C LIG 1 3.178 0.090 -1.319 0.00 0.00 +0.007 A ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 6