REMARK Name = BDB041058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.796 -0.531 0.659 0.00 0.00 -0.314 N ATOM 2 C LIG 1 0.878 0.002 -0.281 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.316 -0.686 -0.085 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.752 -0.812 -0.528 0.00 0.00 +0.173 C ATOM 5 C LIG 1 -2.415 0.502 -0.196 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.850 1.095 -1.389 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -3.506 2.307 -1.421 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.726 2.939 -0.196 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.304 2.358 1.014 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -4.535 4.459 -0.164 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -2.535 0.286 -2.477 0.00 0.00 -0.283 N ATOM 12 H LIG 1 -2.749 0.481 -3.445 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.643 1.125 1.021 0.00 0.00 +0.010 A ATOM 14 N LIG 1 -2.232 -2.002 0.249 0.00 0.00 -0.244 N ATOM 15 C LIG 1 -1.209 -2.535 1.069 0.00 0.00 +0.254 C ATOM 16 O LIG 1 -1.216 -3.469 1.851 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -1.898 -0.895 -2.073 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -1.562 -1.797 -2.823 0.00 0.00 -0.272 OA ATOM 19 C LIG 1 -0.065 -1.708 0.832 0.00 0.00 +0.061 A ATOM 20 C LIG 1 1.228 -1.647 1.251 0.00 0.00 +0.105 A ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -3.546 -2.573 0.141 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -3.871 -3.786 0.775 0.00 0.00 +0.064 A ATOM 23 C LIG 1 -5.146 -4.348 0.674 0.00 0.00 +0.160 A ATOM 24 F LIG 1 -5.405 -5.506 1.295 0.00 0.00 -0.202 F ATOM 25 C LIG 1 -6.135 -3.720 -0.061 0.00 0.00 +0.159 A ATOM 26 F LIG 1 -7.359 -4.255 -0.158 0.00 0.00 -0.202 F ATOM 27 C LIG 1 -5.856 -2.526 -0.701 0.00 0.00 +0.043 A ATOM 28 C LIG 1 -4.575 -1.962 -0.600 0.00 0.00 +0.026 A ENDBRANCH 14 21 BRANCH 1 32 ATOM 29 C LIG 1 5.699 0.548 1.549 0.00 0.00 +0.218 A ATOM 30 N LIG 1 5.418 -0.747 1.311 0.00 0.00 -0.219 NA ATOM 31 C LIG 1 4.129 -1.042 1.032 0.00 0.00 +0.144 A ATOM 32 C LIG 1 3.112 -0.094 0.966 0.00 0.00 +0.107 A ATOM 33 C LIG 1 3.424 1.240 1.258 0.00 0.00 +0.150 A ATOM 34 C LIG 1 4.753 1.562 1.538 0.00 0.00 +0.115 A BRANCH 29 36 ATOM 35 C LIG 1 7.912 -0.158 1.839 0.00 0.00 +0.279 C ATOM 36 O LIG 1 6.995 0.931 1.839 0.00 0.00 -0.480 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 O LIG 1 2.391 2.135 1.321 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 2.698 3.483 1.659 0.00 0.00 +0.277 C ENDBRANCH 33 37 ENDBRANCH 1 32 BRANCH 2 39 ATOM 39 C LIG 1 1.303 1.033 -1.310 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.479 2.315 -1.261 0.00 0.00 +0.014 C ATOM 41 C LIG 1 1.325 0.444 -2.722 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 5