REMARK Name = BDB005361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.922 -0.028 -0.880 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -1.022 0.462 0.077 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.213 0.301 -0.472 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.635 0.589 -0.190 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.242 0.117 -1.472 0.00 0.00 -0.250 N ATOM 6 C LIG 1 1.282 -0.375 -2.397 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.429 -0.741 -3.551 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.024 -0.249 -1.702 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.283 -0.486 -1.952 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.638 0.196 -1.738 0.00 0.00 +0.074 A ATOM 11 C LIG 1 4.292 -0.745 -2.552 0.00 0.00 +0.163 A ATOM 12 F LIG 1 3.633 -1.824 -3.003 0.00 0.00 -0.202 F ATOM 13 C LIG 1 5.662 -0.645 -2.809 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 6.460 -1.816 -3.790 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 6.408 0.391 -2.252 0.00 0.00 +0.023 A ATOM 16 C LIG 1 5.783 1.318 -1.422 0.00 0.00 +0.003 A ATOM 17 C LIG 1 4.412 1.217 -1.162 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 -4.148 1.107 -0.695 0.00 0.00 +0.149 A ATOM 19 C LIG 1 -3.379 -0.057 -0.748 0.00 0.00 +0.062 A ATOM 20 C LIG 1 -4.033 -1.294 -0.728 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -5.421 -1.331 -0.591 0.00 0.00 +0.056 A ATOM 22 N LIG 1 -6.166 -0.204 -0.471 0.00 0.00 -0.255 NA ATOM 23 C LIG 1 -5.519 0.983 -0.532 0.00 0.00 +0.157 A BRANCH 18 25 ATOM 24 C LIG 1 -3.501 2.803 -2.091 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -3.582 2.352 -0.734 0.00 0.00 -0.493 OA ENDBRANCH 18 25 BRANCH 21 26 ATOM 26 C LIG 1 -6.158 -2.647 -0.565 0.00 0.00 +0.173 C BRANCH 26 27 ATOM 27 C LIG 1 -6.301 -3.234 -1.902 0.00 0.00 +0.069 C ATOM 28 N LIG 1 -6.413 -3.733 -2.944 0.00 0.00 -0.196 NA ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 2.196 -0.155 1.010 0.00 0.00 -0.021 A ATOM 30 C LIG 1 2.168 -1.560 1.083 0.00 0.00 +0.007 A ATOM 31 C LIG 1 2.701 -2.231 2.188 0.00 0.00 +0.019 A ATOM 32 C LIG 1 3.273 -1.509 3.237 0.00 0.00 +0.052 A ATOM 33 C LIG 1 3.312 -0.113 3.175 0.00 0.00 +0.019 A ATOM 34 C LIG 1 2.780 0.558 2.070 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 3.817 -2.194 4.373 0.00 0.00 +0.099 C ATOM 36 N LIG 1 4.254 -2.740 5.299 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 -1.373 1.008 1.384 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -0.724 2.364 1.660 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -1.121 0.010 2.512 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 8