REMARK Name = BDB049327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.126 -0.464 -1.609 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.960 -0.902 -0.394 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.250 -0.070 -0.550 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.154 -0.051 0.673 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.437 -0.470 0.312 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.486 -0.566 1.204 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.219 -0.242 2.531 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.933 0.144 2.935 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.480 -0.341 3.699 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.468 -0.817 -1.024 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.258 -1.211 -1.515 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.889 0.232 2.005 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.220 -0.694 -1.614 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.976 -1.022 -2.764 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.696 1.316 -1.064 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.135 2.260 0.049 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.133 3.335 0.472 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.457 4.274 -0.691 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.382 3.585 -2.054 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.715 2.099 -1.941 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.539 0.930 -1.910 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.237 1.586 -1.939 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.118 -2.398 -0.177 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.060 -2.910 1.131 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.843 -2.065 2.153 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -1.212 -4.273 1.389 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -1.144 -4.872 3.002 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -1.423 -5.160 0.337 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.478 -4.676 -0.969 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.326 -3.308 -1.224 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 2.053 -1.511 -1.737 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.384 -0.566 -1.329 0.00 0.00 +0.231 C ATOM 33 N LIG 1 1.905 0.448 -0.546 0.00 0.00 -0.311 N ATOM 34 H LIG 1 1.252 1.083 -0.112 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.283 0.479 -0.076 0.00 0.00 +0.073 C ATOM 36 C LIG 1 4.310 0.518 -1.211 0.00 0.00 +0.023 C ATOM 37 C LIG 1 5.724 0.766 -0.678 0.00 0.00 +0.016 C ATOM 38 C LIG 1 5.999 0.110 0.685 0.00 0.00 +0.098 C ATOM 39 C LIG 1 5.053 -1.067 0.944 0.00 0.00 +0.016 C ATOM 40 C LIG 1 3.583 -0.638 0.937 0.00 0.00 +0.023 C BRANCH 38 41 ATOM 41 C LIG 1 7.453 -0.328 0.784 0.00 0.00 +0.308 C ATOM 42 O LIG 1 7.836 -1.483 0.867 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 8.316 0.716 0.791 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 7.889 1.590 0.729 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 5