REMARK Name = BDB048705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.580 2.341 -1.249 0.00 0.00 +0.117 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.243 3.407 -0.207 0.00 0.00 -0.029 A ATOM 3 C LIG 1 -2.395 3.205 1.176 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.070 4.213 2.090 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -1.592 5.436 1.632 0.00 0.00 +0.018 A ATOM 6 BR LIG 1 -1.151 6.796 2.869 0.00 0.00 -0.050 Br ATOM 7 C LIG 1 -1.436 5.664 0.268 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -1.761 4.657 -0.644 0.00 0.00 +0.006 A ENDBRANCH 1 2 BRANCH 1 10 ATOM 9 C LIG 1 -0.224 1.339 -1.632 0.00 0.00 +0.011 C ATOM 10 C LIG 1 -1.377 1.891 -2.056 0.00 0.00 -0.007 C BRANCH 9 11 ATOM 11 C LIG 1 0.162 0.985 -0.224 0.00 0.00 +0.256 C BRANCH 11 12 ATOM 12 O LIG 1 0.695 -0.342 -0.196 0.00 0.00 -0.488 OA BRANCH 12 18 ATOM 13 C LIG 1 5.347 1.204 -1.082 0.00 0.00 +0.047 C ATOM 14 C LIG 1 4.358 0.150 -0.661 0.00 0.00 -0.005 A ATOM 15 C LIG 1 4.796 -1.138 -0.304 0.00 0.00 +0.124 A ATOM 16 C LIG 1 3.857 -2.101 0.069 0.00 0.00 +0.049 A ATOM 17 C LIG 1 2.495 -1.784 0.090 0.00 0.00 +0.049 A ATOM 18 C LIG 1 2.051 -0.506 -0.251 0.00 0.00 +0.121 A ATOM 19 C LIG 1 2.985 0.454 -0.636 0.00 0.00 +0.052 A BRANCH 15 20 ATOM 20 O LIG 1 6.149 -1.341 -0.362 0.00 0.00 -0.481 OA BRANCH 20 21 ATOM 21 C LIG 1 6.639 -2.620 0.018 0.00 0.00 +0.349 C BRANCH 21 22 ATOM 22 C LIG 1 8.152 -2.653 -0.097 0.00 0.00 +0.343 C ATOM 23 O LIG 1 8.902 -1.764 -0.464 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 8.660 -3.852 0.269 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 9.627 -3.736 0.149 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 12 18 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 10 BRANCH 1 26 ATOM 26 C LIG 1 -3.293 1.151 -0.746 0.00 0.00 -0.085 C ATOM 27 C LIG 1 -3.850 0.165 -0.343 0.00 0.00 -0.065 C BRANCH 27 28 ATOM 28 C LIG 1 -4.481 -1.022 0.142 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -5.855 -1.041 0.380 0.00 0.00 +0.017 A ATOM 30 C LIG 1 -6.468 -2.204 0.854 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -5.709 -3.360 1.102 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -4.328 -3.331 0.852 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -3.717 -2.167 0.377 0.00 0.00 +0.017 A BRANCH 31 34 ATOM 34 C LIG 1 -6.381 -4.619 1.594 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.992 -5.307 0.591 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.521 -5.497 2.181 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.349 -4.373 2.522 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 1 26 TORSDOF 12