REMARK Name = BDB005732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.529 0.199 0.640 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.228 0.662 0.733 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.206 1.955 0.230 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.493 2.128 -0.275 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.849 3.293 -0.955 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.854 4.242 -1.081 0.00 0.00 +0.112 A ATOM 7 N LIG 1 0.388 4.102 -0.563 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 0.739 2.984 0.127 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.292 1.059 0.011 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.092 5.516 -1.803 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -2.331 5.915 -2.137 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.226 5.502 -1.946 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.204 7.101 -2.750 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.124 7.780 -3.175 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.874 7.420 -2.815 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.176 6.351 -2.172 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.070 3.004 0.709 0.00 0.00 +0.022 A ATOM 18 C LIG 1 3.217 3.086 -0.093 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.477 3.107 0.495 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 5.892 3.167 -0.473 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 4.562 3.063 1.877 0.00 0.00 +0.130 A ATOM 22 N LIG 1 3.483 3.007 2.694 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.270 3.003 2.090 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 -3.840 -2.270 1.897 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -3.130 -0.916 2.053 0.00 0.00 +0.139 C ATOM 26 N LIG 1 -1.923 -0.968 1.205 0.00 0.00 -0.295 N ATOM 27 C LIG 1 -1.915 -2.222 0.425 0.00 0.00 +0.081 C ATOM 28 C LIG 1 -2.778 -3.165 1.270 0.00 0.00 +0.056 C BRANCH 27 29 ATOM 29 C LIG 1 -2.327 -2.087 -1.067 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -1.956 -3.361 -1.841 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -3.800 -1.761 -1.320 0.00 0.00 +0.009 C ENDBRANCH 27 29 BRANCH 24 33 ATOM 32 C LIG 1 -5.115 -3.900 3.066 0.00 0.00 +0.194 C ATOM 33 O LIG 1 -4.267 -2.763 3.168 0.00 0.00 -0.378 OA ENDBRANCH 24 33 ENDBRANCH 1 26 BRANCH 2 34 ATOM 34 C LIG 1 0.882 -0.078 1.311 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 1.998 -0.447 0.313 0.00 0.00 +0.009 C ATOM 36 C LIG 1 1.571 -1.543 -0.672 0.00 0.00 +0.005 C ATOM 37 C LIG 1 2.702 -1.906 -1.635 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.970 -2.329 -0.883 0.00 0.00 -0.014 C ATOM 39 C LIG 1 5.103 -2.630 -1.863 0.00 0.00 +0.007 C ATOM 40 C LIG 1 4.396 -1.250 0.120 0.00 0.00 +0.003 C ATOM 41 C LIG 1 3.259 -0.886 1.074 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7