REMARK Name = BDB005430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.086 0.910 0.291 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.161 0.453 -0.653 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.055 0.810 -0.160 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.481 0.700 -0.516 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.080 1.389 0.669 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.098 1.943 1.538 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.236 2.672 2.506 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.160 1.504 0.984 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.481 1.600 1.258 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.483 1.593 0.798 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.158 1.557 2.039 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.511 1.185 3.348 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.542 1.829 2.084 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.268 2.075 0.922 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.615 2.053 -0.300 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.501 2.338 -1.749 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.242 1.813 -0.366 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.953 -0.732 -0.682 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -1.872 -1.661 0.371 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.302 -2.979 0.195 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.817 -3.380 -1.034 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.343 -5.003 -1.253 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.908 -2.475 -2.089 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.478 -1.157 -1.915 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 4.173 -0.458 0.550 0.00 0.00 +0.230 A ATOM 26 C LIG 1 3.525 0.722 0.241 0.00 0.00 +0.097 A ATOM 27 C LIG 1 4.369 1.768 -0.059 0.00 0.00 +0.131 A ATOM 28 N LIG 1 5.713 1.657 -0.131 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 6.224 0.453 0.137 0.00 0.00 +0.216 A ATOM 30 N LIG 1 5.513 -0.617 0.493 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 7.595 0.321 0.080 0.00 0.00 -0.327 N ATOM 32 H LIG 1 7.894 -0.425 0.692 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 8.027 1.225 0.212 0.00 0.00 +0.145 HD ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 4.146 -2.670 1.344 0.00 0.00 +0.279 C ATOM 35 O LIG 1 3.391 -1.535 0.932 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.374 -0.192 -1.945 0.00 0.00 +0.083 C ATOM 37 C LIG 1 2.367 0.541 -2.848 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.701 -1.678 -1.831 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6