REMARK Name = BDB039969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.059 -1.604 0.079 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.433 -0.399 -0.526 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.099 0.696 -0.535 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.699 -0.646 -1.227 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.461 0.236 -1.972 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.651 -0.234 -2.545 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.016 -1.590 -2.359 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.230 -2.477 -1.596 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -2.063 -1.972 -1.032 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -1.038 -2.652 -0.183 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.224 -1.020 1.866 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.059 -0.830 1.085 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.105 -1.836 0.862 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.341 -3.089 1.441 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.482 -3.321 2.209 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.407 -2.300 2.416 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.295 0.168 2.091 0.00 0.00 +0.080 C ATOM 18 C LIG 1 3.712 1.574 2.400 0.00 0.00 +0.177 C ATOM 19 O LIG 1 4.659 1.764 3.480 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.869 0.326 3.531 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.298 0.167 0.924 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.669 0.719 -0.160 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 6.302 2.950 -0.166 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.026 2.035 0.674 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.622 0.814 1.152 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.633 0.273 1.810 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 8.681 1.158 1.800 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.302 2.212 1.117 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -3.626 -3.915 -1.398 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.755 -4.236 -0.081 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.698 -4.777 -1.897 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.806 -4.248 -1.985 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.524 0.700 -3.363 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.576 1.416 -2.652 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.122 2.358 -1.605 0.00 0.00 +0.088 C ATOM 36 C LIG 1 -6.381 2.469 -0.819 0.00 0.00 +0.008 C ATOM 37 C LIG 1 -6.637 0.947 -0.686 0.00 0.00 +0.008 C ATOM 38 C LIG 1 -7.147 1.898 0.327 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -6.703 0.615 -2.132 0.00 0.00 +0.088 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7