REMARK Name = BDB054539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.941 -0.842 0.626 0.00 0.00 +0.182 A ATOM 2 C LIG 1 -0.402 -0.786 0.895 0.00 0.00 +0.088 A ATOM 3 BR LIG 1 -1.514 -2.170 1.488 0.00 0.00 -0.044 Br ATOM 4 C LIG 1 -0.782 0.555 0.648 0.00 0.00 +0.105 A ATOM 5 N LIG 1 0.285 1.277 0.267 0.00 0.00 -0.081 NA ATOM 6 O LIG 1 1.347 0.396 0.230 0.00 0.00 -0.353 OA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.140 1.200 0.759 0.00 0.00 +0.092 C ATOM 8 C LIG 1 -2.862 1.351 -0.624 0.00 0.00 +0.102 C ATOM 9 C LIG 1 -4.004 2.379 -0.477 0.00 0.00 +0.055 C ATOM 10 C LIG 1 -3.474 3.761 -0.074 0.00 0.00 +0.084 C ATOM 11 N LIG 1 -2.198 3.709 0.644 0.00 0.00 -0.315 NA ATOM 12 H LIG 1 -2.067 4.573 1.174 0.00 0.00 +0.122 HD ATOM 13 C LIG 1 -2.105 2.548 1.529 0.00 0.00 +0.094 C BRANCH 8 14 ATOM 14 C LIG 1 -3.372 -0.005 -1.130 0.00 0.00 -0.013 A ATOM 15 C LIG 1 -4.500 -0.625 -0.561 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -4.927 -1.873 -1.013 0.00 0.00 +0.159 A ATOM 17 F LIG 1 -6.003 -2.438 -0.446 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.246 -2.529 -2.027 0.00 0.00 +0.158 A ATOM 19 F LIG 1 -4.660 -3.730 -2.453 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -3.127 -1.947 -2.604 0.00 0.00 +0.041 A ATOM 21 C LIG 1 -2.692 -0.696 -2.156 0.00 0.00 +0.009 A ENDBRANCH 8 14 BRANCH 8 22 ATOM 22 O LIG 1 -1.980 1.893 -1.625 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 -1.454 2.587 -1.173 0.00 0.00 +0.211 HD ENDBRANCH 8 22 ENDBRANCH 4 7 BRANCH 1 25 ATOM 24 C LIG 1 3.161 -1.759 1.379 0.00 0.00 -0.035 A ATOM 25 C LIG 1 1.968 -1.872 0.631 0.00 0.00 +0.024 A ATOM 26 C LIG 1 1.756 -3.021 -0.152 0.00 0.00 +0.012 A ATOM 27 C LIG 1 2.707 -4.040 -0.208 0.00 0.00 +0.001 A ATOM 28 C LIG 1 3.886 -3.925 0.518 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.111 -2.795 1.304 0.00 0.00 +0.004 A BRANCH 24 30 ATOM 30 C LIG 1 3.473 -0.574 2.273 0.00 0.00 +0.054 C BRANCH 30 31 ATOM 31 C LIG 1 4.545 0.374 1.721 0.00 0.00 +0.109 C BRANCH 31 34 ATOM 32 C LIG 1 4.105 1.235 -1.941 0.00 0.00 +0.109 C ATOM 33 C LIG 1 4.759 0.627 -0.729 0.00 0.00 +0.210 C ATOM 34 N LIG 1 4.165 0.982 0.461 0.00 0.00 -0.315 N ATOM 35 H LIG 1 3.291 1.497 0.427 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 5.726 -0.122 -0.819 0.00 0.00 -0.276 OA ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 1 25 TORSDOF 7