REMARK Name = BDB011409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.373 0.772 0.614 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.462 -0.287 0.551 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.781 0.252 0.715 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.179 -0.237 0.740 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.895 1.051 0.990 0.00 0.00 -0.239 N ATOM 6 C LIG 1 -2.002 2.144 1.144 0.00 0.00 +0.255 C ATOM 7 O LIG 1 -2.215 3.305 1.449 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.689 1.592 0.932 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.656 1.943 0.877 0.00 0.00 +0.041 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -2.617 -0.932 -0.531 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -2.672 -0.264 -1.762 0.00 0.00 +0.130 A ATOM 12 F LIG 1 -2.342 1.032 -1.843 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.064 -0.912 -2.929 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -3.411 -2.257 -2.877 0.00 0.00 +0.044 A ATOM 15 CL LIG 1 -3.893 -3.073 -4.312 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -3.369 -2.950 -1.669 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.974 -2.292 -0.500 0.00 0.00 +0.010 A ENDBRANCH 4 10 BRANCH 5 18 ATOM 18 C LIG 1 -4.267 1.151 1.244 0.00 0.00 +0.127 A ATOM 19 N LIG 1 -5.070 2.274 1.176 0.00 0.00 -0.253 N ATOM 20 C LIG 1 -4.803 3.566 0.586 0.00 0.00 +0.174 C ATOM 21 N LIG 1 -6.349 2.034 1.553 0.00 0.00 -0.175 NA ATOM 22 C LIG 1 -6.392 0.721 1.779 0.00 0.00 +0.062 A ATOM 23 C LIG 1 -7.660 0.076 2.192 0.00 0.00 +0.067 C ATOM 24 C LIG 1 -5.133 0.123 1.572 0.00 0.00 +0.068 A ENDBRANCH 5 18 BRANCH 1 26 ATOM 25 C LIG 1 3.462 0.659 -0.784 0.00 0.00 +0.228 A ATOM 26 C LIG 1 2.818 0.668 0.438 0.00 0.00 +0.078 A ATOM 27 C LIG 1 3.672 0.641 1.514 0.00 0.00 +0.129 A ATOM 28 N LIG 1 5.015 0.556 1.414 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.553 0.522 0.182 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.801 0.570 -0.929 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 6.940 0.460 0.053 0.00 0.00 -0.306 N ATOM 32 C LIG 1 7.410 -0.032 -1.231 0.00 0.00 +0.132 C ATOM 33 C LIG 1 7.639 -0.012 1.237 0.00 0.00 +0.132 C ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 3.423 0.865 -3.123 0.00 0.00 +0.279 C ATOM 35 O LIG 1 2.674 0.729 -1.921 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.719 -1.717 0.379 0.00 0.00 +0.081 C ATOM 37 C LIG 1 1.066 -2.089 -1.061 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.724 -2.296 1.375 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6