REMARK Name = BDB040327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.076 1.505 -1.244 0.00 0.00 +0.029 A ATOM 2 C LIG 1 -3.779 0.921 -0.191 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.155 0.289 0.907 0.00 0.00 -0.037 A ATOM 4 C LIG 1 -1.747 0.226 0.876 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -0.986 0.759 -0.169 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.676 1.392 -1.214 0.00 0.00 +0.046 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.434 0.662 -0.187 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.237 -0.014 0.740 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.946 -0.674 1.720 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.631 0.189 0.326 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.788 -0.278 0.924 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.015 0.060 0.336 0.00 0.00 -0.032 A ATOM 13 C LIG 1 5.033 0.839 -0.846 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.845 1.303 -1.444 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.644 0.961 -0.829 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.241 1.292 -1.223 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.862 2.132 -2.700 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.282 3.350 -2.521 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.110 2.375 -3.183 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.173 1.541 -3.715 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.307 -0.446 0.940 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.572 -1.806 0.490 0.00 0.00 -0.312 NA ATOM 23 H LIG 1 6.683 -1.824 -0.520 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 7.736 -2.405 1.132 0.00 0.00 +0.084 C BRANCH 24 25 ATOM 25 C LIG 1 9.014 -1.807 0.628 0.00 0.00 +0.003 C ATOM 26 C LIG 1 9.696 -0.680 1.363 0.00 0.00 +0.005 C ATOM 27 C LIG 1 10.297 -2.056 1.381 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 28 ATOM 28 C LIG 1 -4.016 -0.377 2.113 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -3.473 -0.129 3.573 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -4.401 1.095 3.650 0.00 0.00 +0.002 C ATOM 31 C LIG 1 -5.295 0.400 2.610 0.00 0.00 +0.012 C BRANCH 28 32 ATOM 32 C LIG 1 -4.251 -1.874 1.829 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 -5.106 -2.106 0.630 0.00 0.00 +0.134 A ATOM 34 N LIG 1 -4.670 -2.575 -0.583 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -3.336 -2.960 -0.955 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -5.764 -2.609 -1.391 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -6.817 -2.199 -0.724 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -6.405 -1.886 0.549 0.00 0.00 -0.135 NA ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 3 28 BRANCH 1 39 ATOM 39 N LIG 1 -3.656 2.067 -2.373 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -3.050 2.758 -2.809 0.00 0.00 +0.146 HD BRANCH 39 42 ATOM 41 C LIG 1 -5.931 1.135 -2.778 0.00 0.00 +0.027 C ATOM 42 C LIG 1 -5.073 2.381 -2.593 0.00 0.00 +0.064 C ATOM 43 C LIG 1 -5.630 3.366 -1.572 0.00 0.00 +0.027 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 11