REMARK Name = BDB012168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.886 -0.383 -0.629 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -0.448 -1.525 -0.785 0.00 0.00 +0.216 C ATOM 3 N LIG 1 0.902 -1.817 -0.645 0.00 0.00 -0.301 N ATOM 4 C LIG 1 1.819 -0.701 -0.413 0.00 0.00 +0.108 C ATOM 5 C LIG 1 3.264 -1.060 -0.742 0.00 0.00 +0.032 C ATOM 6 C LIG 1 3.745 -2.291 0.047 0.00 0.00 +0.080 C ATOM 7 C LIG 1 2.614 -3.292 0.334 0.00 0.00 +0.032 C ATOM 8 C LIG 1 1.475 -3.164 -0.670 0.00 0.00 +0.108 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 4.427 -1.899 1.313 0.00 0.00 +0.221 A ATOM 10 O LIG 1 3.795 -0.993 2.118 0.00 0.00 -0.421 OA ATOM 11 C LIG 1 4.716 -0.817 3.118 0.00 0.00 +0.254 A ATOM 12 N LIG 1 5.775 -1.587 2.971 0.00 0.00 -0.109 NA ATOM 13 N LIG 1 5.586 -2.290 1.796 0.00 0.00 -0.112 NA BRANCH 11 14 ATOM 14 C LIG 1 4.395 0.187 4.163 0.00 0.00 +0.326 C BRANCH 14 15 ATOM 15 O LIG 1 4.866 1.485 3.762 0.00 0.00 -0.483 OA BRANCH 15 16 ATOM 16 C LIG 1 4.214 2.059 2.705 0.00 0.00 +0.121 A ATOM 17 C LIG 1 2.825 2.122 2.581 0.00 0.00 +0.047 A ATOM 18 C LIG 1 2.255 2.716 1.451 0.00 0.00 +0.023 A ATOM 19 C LIG 1 3.074 3.258 0.462 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 2.372 3.968 -0.938 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 4.460 3.227 0.599 0.00 0.00 +0.023 A ATOM 22 C LIG 1 5.029 2.634 1.728 0.00 0.00 +0.047 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 9 BRANCH 2 23 ATOM 23 C LIG 1 -1.379 -2.681 -1.126 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 -2.797 -2.217 -1.473 0.00 0.00 +0.017 C BRANCH 24 25 ATOM 25 C LIG 1 -3.580 -1.724 -0.250 0.00 0.00 +0.075 C BRANCH 25 26 ATOM 26 C LIG 1 -4.230 -0.384 -0.504 0.00 0.00 +0.110 A ATOM 27 N LIG 1 -3.384 0.688 -0.593 0.00 0.00 -0.310 N ATOM 28 H LIG 1 -2.375 0.550 -0.533 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 -3.812 1.970 -0.822 0.00 0.00 +0.259 A ATOM 30 O LIG 1 -3.045 2.922 -0.908 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 -5.270 2.132 -0.961 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -6.059 0.983 -0.857 0.00 0.00 +0.078 A ATOM 33 C LIG 1 -7.444 1.111 -0.988 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -8.025 2.362 -1.218 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -7.223 3.500 -1.319 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.840 3.389 -1.191 0.00 0.00 +0.015 A ATOM 37 N LIG 1 -5.515 -0.292 -0.626 0.00 0.00 -0.234 NA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8