REMARK Name = BDB012564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.448 0.345 0.204 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -1.418 -1.140 0.466 0.00 0.00 +0.159 C ATOM 3 C LIG 1 0.039 -1.345 0.582 0.00 0.00 +0.058 A ATOM 4 C LIG 1 0.762 -0.205 0.406 0.00 0.00 +0.081 A ATOM 5 C LIG 1 2.120 -0.515 0.532 0.00 0.00 +0.066 A ATOM 6 C LIG 1 2.168 -1.877 0.786 0.00 0.00 +0.109 A ATOM 7 N LIG 1 0.880 -2.379 0.815 0.00 0.00 -0.349 N ATOM 8 C LIG 1 0.527 -3.759 1.042 0.00 0.00 +0.148 C ATOM 9 C LIG 1 -0.128 0.894 0.160 0.00 0.00 +0.255 C ATOM 10 O LIG 1 0.252 2.039 -0.017 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 19 ATOM 11 C LIG 1 -3.644 4.695 -0.833 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -3.749 3.251 -0.416 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -5.005 2.627 -0.142 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -5.003 1.293 0.217 0.00 0.00 -0.285 N ATOM 15 C LIG 1 -6.331 0.970 0.401 0.00 0.00 +0.135 A ATOM 16 N LIG 1 -7.073 2.035 0.179 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -6.817 -0.374 0.783 0.00 0.00 +0.088 C ATOM 18 C LIG 1 -3.849 0.526 0.341 0.00 0.00 +0.118 A ATOM 19 C LIG 1 -2.637 1.072 0.098 0.00 0.00 +0.055 A ATOM 20 N LIG 1 -6.241 3.075 -0.162 0.00 0.00 -0.129 NA ATOM 21 C LIG 1 -2.632 2.489 -0.298 0.00 0.00 +0.032 A ENDBRANCH 1 19 BRANCH 2 22 ATOM 22 C LIG 1 -2.037 -1.983 -0.637 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -2.847 -3.083 -0.301 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -3.418 -3.878 -1.297 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.180 -3.588 -2.638 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -3.883 -4.569 -3.862 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -2.373 -2.510 -2.992 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.801 -1.714 -1.997 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 5 29 ATOM 29 N LIG 1 3.165 0.376 0.421 0.00 0.00 -0.249 N ATOM 30 H LIG 1 2.939 1.344 0.231 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 4.495 0.089 0.543 0.00 0.00 +0.405 C ATOM 32 O LIG 1 5.002 -0.999 0.773 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 5.188 1.244 0.365 0.00 0.00 -0.444 OA BRANCH 33 34 ATOM 34 C LIG 1 6.637 1.264 0.436 0.00 0.00 +0.107 C ATOM 35 C LIG 1 7.133 0.865 1.831 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.263 0.401 -0.665 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.017 2.731 0.183 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 5 29 TORSDOF 5