REMARK Name = BDB023506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.384 -0.453 0.421 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -3.691 0.629 -0.526 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.535 1.207 -1.032 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.428 2.001 -1.948 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.395 0.622 -0.331 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -0.049 0.916 -0.459 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.886 0.189 0.309 0.00 0.00 -0.014 A ATOM 8 C LIG 1 0.393 -0.818 1.174 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.978 -1.101 1.277 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.871 -0.372 0.508 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.812 -1.855 -0.044 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -4.460 -2.749 0.829 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.832 -4.029 0.406 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.554 -4.438 -0.895 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.010 -6.013 -1.413 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.902 -3.581 -1.775 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.530 -2.301 -1.352 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -5.057 0.440 1.946 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.786 -0.151 1.761 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.383 0.527 0.171 0.00 0.00 +0.101 C ATOM 21 C LIG 1 2.648 1.931 0.735 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 2.654 0.558 -1.242 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 2.259 -0.243 -1.626 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.347 -0.519 0.845 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 4.799 -0.233 0.837 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 5.373 -0.156 -0.523 0.00 0.00 +0.103 C ATOM 27 C LIG 1 6.927 -0.320 -0.613 0.00 0.00 +0.067 C ATOM 28 C LIG 1 7.305 -1.701 -1.172 0.00 0.00 +0.025 C ATOM 29 N LIG 1 7.653 -0.092 0.658 0.00 0.00 -0.300 NA ATOM 30 C LIG 1 7.652 1.333 1.001 0.00 0.00 +0.105 C ATOM 31 C LIG 1 7.060 -0.888 1.754 0.00 0.00 +0.099 C ATOM 32 C LIG 1 5.544 -1.202 1.652 0.00 0.00 +0.100 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -4.945 0.714 -1.272 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -5.741 1.984 -1.034 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -6.856 1.875 -0.261 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -7.582 3.002 -0.047 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -7.254 4.242 -0.568 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -8.224 5.620 -0.248 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -6.119 4.341 -1.359 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -5.353 3.199 -1.599 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8