REMARK Name = BDB008244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.020 -0.766 -0.790 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.227 -1.217 -1.019 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 1.273 -0.602 -0.444 0.00 0.00 +0.128 A ATOM 4 C LIG 1 1.111 0.481 0.403 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -0.181 0.933 0.686 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -1.262 0.290 0.066 0.00 0.00 +0.054 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.414 2.083 1.573 0.00 0.00 +0.085 A ATOM 8 C LIG 1 -0.135 2.099 2.951 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.412 3.314 3.593 0.00 0.00 +0.078 A ATOM 10 C LIG 1 -0.165 3.429 4.957 0.00 0.00 +0.028 A ATOM 11 C LIG 1 0.342 2.369 5.713 0.00 0.00 +0.005 A ATOM 12 C LIG 1 0.608 1.159 5.093 0.00 0.00 +0.039 A ATOM 13 N LIG 1 -0.910 4.377 2.953 0.00 0.00 -0.235 NA ATOM 14 C LIG 1 -1.155 4.242 1.646 0.00 0.00 +0.222 A ATOM 15 C LIG 1 0.369 1.028 3.729 0.00 0.00 +0.135 A ATOM 16 F LIG 1 0.627 -0.162 3.169 0.00 0.00 -0.205 F ATOM 17 N LIG 1 -0.936 3.146 0.918 0.00 0.00 -0.235 NA ENDBRANCH 5 7 BRANCH 1 19 ATOM 18 C LIG 1 -3.313 -1.455 -1.690 0.00 0.00 +0.235 C ATOM 19 N LIG 1 -1.975 -1.516 -1.469 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -1.551 -2.341 -1.881 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -3.839 -2.461 -2.189 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -4.166 -0.208 -1.357 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -3.753 1.006 -2.189 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -6.151 -0.483 -2.825 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -5.621 -0.522 -1.466 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -5.739 -1.481 -1.124 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 3 27 ATOM 27 N LIG 1 2.575 -1.041 -0.687 0.00 0.00 -0.265 N ATOM 28 H LIG 1 3.345 -0.556 -0.239 0.00 0.00 +0.157 HD ATOM 29 C LIG 1 2.940 -2.099 -1.493 0.00 0.00 +0.268 C ATOM 30 O LIG 1 2.214 -2.843 -2.139 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 4.427 -2.299 -1.531 0.00 0.00 +0.126 A ATOM 32 N LIG 1 5.170 -1.429 -0.783 0.00 0.00 -0.249 NA ATOM 33 C LIG 1 6.514 -1.610 -0.819 0.00 0.00 +0.131 A ATOM 34 C LIG 1 7.145 -2.605 -1.554 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 8.854 -2.759 -1.539 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 6.362 -3.475 -2.305 0.00 0.00 +0.024 A ATOM 37 C LIG 1 4.976 -3.324 -2.297 0.00 0.00 +0.034 A ENDBRANCH 29 31 ENDBRANCH 3 27 TORSDOF 6