REMARK Name = BDB063330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.811 -0.643 0.375 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 -0.589 -1.302 -0.114 0.00 0.00 +0.097 C ATOM 3 C LIG 1 0.503 -0.221 -0.066 0.00 0.00 +0.090 C ATOM 4 C LIG 1 -0.253 1.064 0.282 0.00 0.00 +0.029 C ATOM 5 C LIG 1 -1.703 0.751 -0.040 0.00 0.00 +0.085 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.609 -0.522 0.943 0.00 0.00 +0.220 C ATOM 7 N LIG 1 2.688 0.364 0.997 0.00 0.00 -0.298 N ATOM 8 C LIG 1 3.128 1.158 -0.168 0.00 0.00 +0.127 C ATOM 9 C LIG 1 4.034 2.345 0.219 0.00 0.00 +0.127 C ATOM 10 N LIG 1 5.128 1.907 1.095 0.00 0.00 -0.297 N ATOM 11 C LIG 1 4.643 1.242 2.315 0.00 0.00 +0.127 C ATOM 12 C LIG 1 3.753 0.034 1.964 0.00 0.00 +0.127 C ATOM 13 O LIG 1 1.544 -1.493 1.699 0.00 0.00 -0.275 OA BRANCH 10 14 ATOM 14 C LIG 1 6.187 1.267 0.455 0.00 0.00 +0.218 A ATOM 15 N LIG 1 7.001 0.476 1.175 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 8.040 -0.111 0.547 0.00 0.00 +0.128 A ATOM 17 C LIG 1 8.312 0.054 -0.787 0.00 0.00 +0.091 A ATOM 18 C LIG 1 7.425 0.860 -1.454 0.00 0.00 +0.128 A ATOM 19 N LIG 1 6.372 1.464 -0.862 0.00 0.00 -0.222 NA BRANCH 17 20 ATOM 20 C LIG 1 9.451 -0.618 -1.455 0.00 0.00 +0.420 C ATOM 21 F LIG 1 9.832 -0.007 -2.612 0.00 0.00 -0.166 F ATOM 22 F LIG 1 10.568 -0.672 -0.677 0.00 0.00 -0.166 F ATOM 23 F LIG 1 9.166 -1.908 -1.790 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 10 14 ENDBRANCH 3 6 BRANCH 1 24 ATOM 24 C LIG 1 -3.030 -1.316 -0.083 0.00 0.00 +0.106 C BRANCH 24 26 ATOM 25 C LIG 1 -4.298 -1.099 2.110 0.00 0.00 +0.029 C ATOM 26 C LIG 1 -4.343 -0.823 0.607 0.00 0.00 +0.081 C BRANCH 26 27 ATOM 27 N LIG 1 -5.512 -1.501 -0.023 0.00 0.00 -0.338 N ATOM 28 H LIG 1 -5.230 -1.815 -0.960 0.00 0.00 +0.146 HD BRANCH 27 29 ATOM 29 C LIG 1 -6.762 -0.878 -0.100 0.00 0.00 +0.064 A ATOM 30 C LIG 1 -7.393 -0.441 -1.204 0.00 0.00 +0.142 A ATOM 31 C LIG 1 -8.716 0.207 -1.111 0.00 0.00 +0.278 A ATOM 32 O LIG 1 -9.298 0.647 -2.096 0.00 0.00 -0.266 OA ATOM 33 N LIG 1 -9.260 0.309 0.142 0.00 0.00 -0.243 N ATOM 34 H LIG 1 -10.177 0.739 0.225 0.00 0.00 +0.192 HD ATOM 35 N LIG 1 -8.718 -0.191 1.283 0.00 0.00 -0.178 NA ATOM 36 C LIG 1 -7.559 -0.752 1.158 0.00 0.00 +0.156 A BRANCH 30 37 ATOM 37 C LIG 1 -6.876 -0.508 -2.587 0.00 0.00 +0.424 C ATOM 38 F LIG 1 -7.684 -1.201 -3.429 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -6.659 0.718 -3.131 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -5.665 -1.146 -2.645 0.00 0.00 -0.166 F ENDBRANCH 30 37 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 8