REMARK Name = BDB005957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.008 -1.205 1.336 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -4.845 -0.164 0.415 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -3.599 0.102 -0.158 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -2.473 -0.646 0.214 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -1.122 -0.361 -0.406 0.00 0.00 +0.137 C ATOM 6 N LIG 1 0.011 -0.812 0.414 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -0.077 -1.908 1.259 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -1.438 -2.525 1.512 0.00 0.00 +0.131 C ATOM 9 O LIG 1 0.912 -2.410 1.798 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.621 -1.676 1.147 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.887 -1.958 1.695 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.011 -0.843 -1.850 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -1.020 -2.208 -2.181 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.906 -2.622 -3.512 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.785 -1.674 -4.525 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.641 -2.183 -6.162 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.777 -0.316 -4.220 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.890 0.098 -2.890 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 1.322 -0.185 0.151 0.00 0.00 +0.077 C ATOM 20 C LIG 1 1.905 0.490 1.403 0.00 0.00 +0.024 C ATOM 21 C LIG 1 3.293 1.043 1.101 0.00 0.00 +0.024 C ATOM 22 C LIG 1 4.294 -0.067 0.722 0.00 0.00 +0.076 C ATOM 23 C LIG 1 3.615 -1.355 0.217 0.00 0.00 +0.024 C ATOM 24 C LIG 1 2.318 -1.124 -0.561 0.00 0.00 +0.024 C BRANCH 22 25 ATOM 25 N LIG 1 5.353 0.469 -0.168 0.00 0.00 -0.301 N ATOM 26 C LIG 1 6.393 1.184 0.446 0.00 0.00 +0.218 C ATOM 27 O LIG 1 6.496 1.255 1.672 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 5.098 0.515 -1.605 0.00 0.00 +0.132 C BRANCH 26 29 ATOM 29 C LIG 1 7.421 1.835 -0.469 0.00 0.00 +0.123 C BRANCH 29 30 ATOM 30 C LIG 1 8.473 2.621 0.301 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 O LIG 1 8.001 3.946 0.535 0.00 0.00 -0.395 OA ATOM 32 H LIG 1 8.501 4.292 1.296 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 34 ATOM 33 C LIG 1 -6.461 -2.413 2.791 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -6.276 -1.401 1.813 0.00 0.00 -0.491 OA ENDBRANCH 1 34 BRANCH 2 35 ATOM 35 O LIG 1 -5.936 0.559 0.000 0.00 0.00 -0.486 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.949 1.883 0.560 0.00 0.00 +0.167 C ATOM 37 C LIG 1 -7.079 1.966 1.581 0.00 0.00 +0.051 C ATOM 38 C LIG 1 -6.189 2.860 -0.586 0.00 0.00 +0.051 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 9