REMARK Name = BDB050530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.846 -0.824 1.042 0.00 0.00 +0.136 A ATOM 2 C LIG 1 0.383 -1.993 1.607 0.00 0.00 +0.113 A ATOM 3 C LIG 1 -0.978 -2.186 1.550 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.834 -1.320 0.982 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.317 -0.204 0.462 0.00 0.00 +0.221 A ATOM 6 N LIG 1 -0.001 0.065 0.484 0.00 0.00 -0.199 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.262 -2.982 2.277 0.00 0.00 +0.422 C ATOM 8 F LIG 1 0.671 -4.204 2.427 0.00 0.00 -0.166 F ATOM 9 F LIG 1 2.416 -3.229 1.588 0.00 0.00 -0.166 F ATOM 10 F LIG 1 1.641 -2.607 3.528 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 1 11 ATOM 11 N LIG 1 2.212 -0.511 1.097 0.00 0.00 -0.324 N ATOM 12 H LIG 1 2.782 -1.286 0.763 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 2.598 0.739 0.453 0.00 0.00 +0.138 C BRANCH 13 16 ATOM 14 C LIG 1 6.333 0.871 -0.317 0.00 0.00 +0.088 A ATOM 15 C LIG 1 4.953 0.708 -0.483 0.00 0.00 +0.032 A ATOM 16 C LIG 1 4.092 0.919 0.603 0.00 0.00 -0.029 A ATOM 17 C LIG 1 4.638 1.283 1.845 0.00 0.00 +0.005 A ATOM 18 C LIG 1 6.016 1.459 1.997 0.00 0.00 +0.002 A ATOM 19 C LIG 1 6.868 1.261 0.913 0.00 0.00 +0.027 A BRANCH 14 21 ATOM 20 C LIG 1 8.009 -1.036 -1.460 0.00 0.00 +0.200 C ATOM 21 S LIG 1 7.422 0.621 -1.699 0.00 0.00 -0.006 S ATOM 22 O LIG 1 6.614 0.641 -2.904 0.00 0.00 -0.170 OA ATOM 23 O LIG 1 8.542 1.529 -1.539 0.00 0.00 -0.170 OA ENDBRANCH 14 21 ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 24 ATOM 24 N LIG 1 -2.105 0.769 -0.143 0.00 0.00 -0.284 N ATOM 25 H LIG 1 -1.510 1.520 -0.462 0.00 0.00 +0.155 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.475 0.898 -0.395 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -4.430 -0.056 -0.025 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.793 0.125 -0.312 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -6.824 -0.855 0.174 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -8.039 -0.874 -0.740 0.00 0.00 +0.101 C ATOM 31 C LIG 1 -8.528 0.519 -1.064 0.00 0.00 +0.218 C ATOM 32 N LIG 1 -7.566 1.479 -1.236 0.00 0.00 -0.285 N ATOM 33 H LIG 1 -7.894 2.372 -1.581 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 -9.714 0.770 -1.263 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -6.210 1.285 -0.966 0.00 0.00 +0.037 A ATOM 36 C LIG 1 -5.285 2.258 -1.326 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -3.929 2.058 -1.047 0.00 0.00 +0.025 A ENDBRANCH 24 26 ENDBRANCH 5 24 TORSDOF 7