REMARK Name = BDB055954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.526 -0.392 0.423 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -1.586 -1.180 1.112 0.00 0.00 -0.227 N ATOM 3 C LIG 1 -0.569 -0.702 1.929 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.385 0.104 1.318 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.494 0.597 2.128 0.00 0.00 +0.124 C ATOM 6 C LIG 1 2.758 -0.252 1.879 0.00 0.00 +0.104 C ATOM 7 N LIG 1 3.007 -0.569 0.453 0.00 0.00 -0.291 NA ATOM 8 C LIG 1 2.167 0.219 -0.461 0.00 0.00 +0.104 C ATOM 9 C LIG 1 0.658 0.101 -0.128 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -0.514 -0.969 3.130 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -2.280 -2.455 1.371 0.00 0.00 +0.096 C ATOM 12 C LIG 1 -3.110 -2.297 2.687 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -3.238 -2.495 0.089 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -4.642 -3.082 0.355 0.00 0.00 +0.044 C ATOM 15 N LIG 1 -3.484 -1.034 -0.178 0.00 0.00 -0.255 NA ENDROOT BRANCH 11 16 ATOM 16 C LIG 1 -1.337 -3.679 1.480 0.00 0.00 -0.021 A ATOM 17 C LIG 1 -0.069 -3.692 0.865 0.00 0.00 +0.007 A ATOM 18 C LIG 1 0.775 -4.805 0.945 0.00 0.00 +0.020 A ATOM 19 C LIG 1 0.363 -5.936 1.637 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 1.396 -7.308 1.733 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -0.886 -5.964 2.244 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.729 -4.849 2.162 0.00 0.00 +0.007 A ENDBRANCH 11 16 BRANCH 13 23 ATOM 23 C LIG 1 -2.632 -3.184 -1.161 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -2.010 -2.441 -2.182 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -1.444 -3.067 -3.298 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.485 -4.451 -3.410 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -0.778 -5.222 -4.776 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -2.096 -5.214 -2.422 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -2.668 -4.585 -1.312 0.00 0.00 +0.007 A ENDBRANCH 13 23 BRANCH 1 31 ATOM 30 C LIG 1 -2.466 1.848 -0.714 0.00 0.00 +0.131 A ATOM 31 C LIG 1 -2.483 1.084 0.457 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -2.511 1.727 1.698 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -2.452 3.122 1.769 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -2.361 3.913 0.610 0.00 0.00 -0.038 A ATOM 35 C LIG 1 -2.362 3.246 -0.628 0.00 0.00 +0.050 A BRANCH 34 36 ATOM 36 C LIG 1 -2.256 5.445 0.729 0.00 0.00 -0.013 C ATOM 37 C LIG 1 -0.992 5.818 1.533 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -3.503 5.995 1.456 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -2.164 6.174 -0.631 0.00 0.00 +0.015 C ENDBRANCH 34 36 BRANCH 30 40 ATOM 40 O LIG 1 -2.406 1.222 -1.933 0.00 0.00 -0.492 OA BRANCH 40 42 ATOM 41 C LIG 1 -4.634 0.686 -2.747 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -3.440 1.619 -2.843 0.00 0.00 +0.226 C ENDBRANCH 40 42 ENDBRANCH 30 40 ENDBRANCH 1 31 BRANCH 7 43 ATOM 43 C LIG 1 4.439 -0.554 0.097 0.00 0.00 +0.180 C BRANCH 43 44 ATOM 44 C LIG 1 5.106 0.840 0.106 0.00 0.00 +0.230 C ATOM 45 N LIG 1 6.323 0.947 -0.558 0.00 0.00 -0.296 N ATOM 46 C LIG 1 6.969 2.256 -0.676 0.00 0.00 +0.136 C ATOM 47 C LIG 1 7.736 2.362 -1.997 0.00 0.00 +0.179 C ATOM 48 O LIG 1 8.739 1.349 -2.171 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 8.518 0.165 -1.397 0.00 0.00 +0.179 C ATOM 50 C LIG 1 7.034 -0.163 -1.199 0.00 0.00 +0.136 C ATOM 51 O LIG 1 4.608 1.815 0.674 0.00 0.00 -0.274 OA ENDBRANCH 43 44 ENDBRANCH 7 43 TORSDOF 8