REMARK Name = BDB005779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.672 -1.171 -0.838 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.549 -0.102 0.033 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.374 0.913 -0.420 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.857 0.425 -1.631 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -2.692 1.202 -2.435 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.994 2.461 -1.950 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.537 2.940 -0.768 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.733 2.188 0.028 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.406 -0.841 -1.874 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -0.590 -3.264 0.400 0.00 0.00 +0.104 C ATOM 11 N LIG 1 -0.023 -2.355 -0.646 0.00 0.00 -0.293 N ATOM 12 C LIG 1 0.345 -3.065 -1.893 0.00 0.00 +0.136 C ATOM 13 C LIG 1 -0.769 -3.994 -2.384 0.00 0.00 +0.179 C ATOM 14 O LIG 1 -1.175 -4.924 -1.370 0.00 0.00 -0.373 OA ATOM 15 C LIG 1 -1.631 -4.269 -0.174 0.00 0.00 +0.136 C ATOM 16 C LIG 1 -3.019 -3.659 -0.383 0.00 0.00 +0.040 C BRANCH 10 18 ATOM 17 C LIG 1 1.093 -5.274 0.695 0.00 0.00 +0.006 C ATOM 18 C LIG 1 0.563 -3.936 1.193 0.00 0.00 +0.022 C ENDBRANCH 10 18 ENDBRANCH 1 11 BRANCH 6 19 ATOM 19 C LIG 1 -3.864 3.394 -2.709 0.00 0.00 +0.201 A ATOM 20 N LIG 1 -4.489 3.019 -3.838 0.00 0.00 -0.270 N ATOM 21 H LIG 1 -4.506 2.139 -4.319 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -5.193 4.080 -4.261 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -5.900 4.107 -5.256 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -4.989 5.117 -3.392 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -4.109 4.622 -2.380 0.00 0.00 -0.053 NA ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 C LIG 1 -1.346 2.793 1.289 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -1.888 2.371 2.511 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -1.486 2.982 3.695 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -2.119 2.460 5.202 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -0.556 4.007 3.629 0.00 0.00 +0.130 A ATOM 31 N LIG 1 -0.018 4.457 2.472 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -0.444 3.856 1.333 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 0.383 -0.029 1.145 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.659 0.776 0.841 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.579 0.043 -0.149 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.879 0.810 -0.391 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.619 1.105 0.919 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.886 1.916 0.652 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.703 1.840 1.905 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.409 1.068 2.150 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6