REMARK Name = BDB005814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.090 0.121 -0.164 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.248 0.270 0.162 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.550 1.622 0.096 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.614 2.188 -0.429 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.679 3.547 -0.725 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.466 4.265 -0.452 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.599 3.748 0.089 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.661 2.423 0.394 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.604 1.256 -0.568 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 6.021 -1.953 -0.133 0.00 0.00 +0.215 C ATOM 11 N LIG 1 4.654 -1.765 0.003 0.00 0.00 -0.298 N ATOM 12 C LIG 1 4.018 -0.941 1.036 0.00 0.00 +0.130 C ATOM 13 C LIG 1 2.519 -1.286 1.214 0.00 0.00 +0.091 C ATOM 14 C LIG 1 1.967 -0.558 2.445 0.00 0.00 +0.029 C ATOM 15 N LIG 1 1.737 -1.078 -0.061 0.00 0.00 -0.292 N ATOM 16 C LIG 1 2.559 -1.397 -1.295 0.00 0.00 +0.091 C ATOM 17 C LIG 1 1.672 -2.030 -2.366 0.00 0.00 +0.029 C ATOM 18 C LIG 1 3.747 -2.341 -0.991 0.00 0.00 +0.130 C ATOM 19 O LIG 1 6.495 -2.668 -1.016 0.00 0.00 -0.276 OA BRANCH 10 21 ATOM 20 C LIG 1 8.386 -1.390 0.558 0.00 0.00 +0.013 C ATOM 21 C LIG 1 6.908 -1.239 0.876 0.00 0.00 +0.092 C ENDBRANCH 10 21 ENDBRANCH 1 15 BRANCH 6 22 ATOM 22 C LIG 1 -0.511 5.710 -0.729 0.00 0.00 +0.201 A ATOM 23 N LIG 1 -1.624 6.397 -0.443 0.00 0.00 -0.270 N ATOM 24 H LIG 1 -2.472 6.035 -0.040 0.00 0.00 +0.174 HD ATOM 25 C LIG 1 -1.393 7.671 -0.786 0.00 0.00 +0.440 A ATOM 26 O LIG 1 -2.174 8.600 -0.670 0.00 0.00 -0.221 OA ATOM 27 O LIG 1 -0.118 7.758 -1.292 0.00 0.00 -0.295 OA ATOM 28 N LIG 1 0.432 6.434 -1.235 0.00 0.00 -0.053 NA ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -2.878 1.997 1.062 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -2.888 1.627 2.414 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -4.081 1.238 3.017 0.00 0.00 +0.060 A ATOM 32 CL LIG 1 -4.106 0.757 4.664 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 -5.239 1.240 2.257 0.00 0.00 +0.130 A ATOM 34 N LIG 1 -5.279 1.607 0.955 0.00 0.00 -0.261 NA ATOM 35 C LIG 1 -4.104 1.991 0.397 0.00 0.00 +0.120 A ENDBRANCH 8 29 BRANCH 2 36 ATOM 36 C LIG 1 -1.145 -0.826 0.481 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -1.670 -1.632 -0.724 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -2.301 -0.739 -1.808 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -3.304 -1.511 -2.656 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -4.498 -1.984 -1.809 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -5.187 -3.169 -2.488 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -4.097 -2.320 -0.361 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.635 -2.741 -0.251 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 6