REMARK Name = BDB006248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.432 0.728 -0.539 0.00 0.00 -0.232 N ATOM 2 C LIG 1 1.569 -0.390 -0.499 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.615 -0.056 0.440 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -0.586 -0.547 1.163 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -0.753 0.486 2.218 0.00 0.00 -0.254 N ATOM 6 C LIG 1 0.222 1.512 2.139 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.350 2.506 2.836 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 1.069 1.114 1.036 0.00 0.00 +0.154 A ATOM 9 N LIG 1 2.192 1.578 0.513 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.877 0.534 3.091 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -2.405 -0.603 3.740 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -1.732 -1.947 3.767 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -3.595 -0.481 4.487 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -4.225 0.751 4.644 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.666 1.879 4.064 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -4.428 3.409 4.265 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -2.502 1.777 3.303 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.738 -0.674 0.170 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -2.299 0.366 -0.616 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -1.801 1.788 -0.621 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.379 0.077 -1.479 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.912 -1.205 -1.567 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -5.227 -1.519 -2.629 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.380 -2.231 -0.803 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.309 -1.965 0.051 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.445 0.781 -2.804 0.00 0.00 +0.145 A ATOM 27 C LIG 1 3.491 1.052 -1.432 0.00 0.00 +0.107 A ATOM 28 C LIG 1 4.612 1.724 -0.913 0.00 0.00 +0.031 A ATOM 29 C LIG 1 5.700 2.031 -1.733 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.675 1.686 -3.082 0.00 0.00 +0.004 A ATOM 31 C LIG 1 4.548 1.065 -3.618 0.00 0.00 +0.048 A BRANCH 26 33 ATOM 32 C LIG 1 1.483 1.348 -3.850 0.00 0.00 +0.277 C ATOM 33 O LIG 1 2.333 0.279 -3.425 0.00 0.00 -0.493 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.819 -1.683 -1.234 0.00 0.00 +0.032 C ATOM 35 C LIG 1 0.668 -2.065 -2.162 0.00 0.00 +0.014 C ATOM 36 C LIG 1 2.093 -2.820 -0.242 0.00 0.00 +0.014 C ENDBRANCH 2 34 TORSDOF 5