REMARK Name = BDB050875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.699 0.790 -1.878 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -0.911 2.284 -2.088 0.00 0.00 +0.038 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.300 -0.654 -2.023 0.00 0.00 +0.234 C ATOM 4 N LIG 1 0.709 0.520 -1.615 0.00 0.00 -0.303 N ATOM 5 H LIG 1 1.079 0.932 -0.762 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 0.755 -1.444 -2.796 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 2.713 -0.908 -1.454 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 N LIG 1 3.068 -2.287 -1.793 0.00 0.00 -0.304 N ATOM 9 H LIG 1 2.418 -2.787 -2.394 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 4.057 -2.968 -1.121 0.00 0.00 +0.214 C ATOM 11 O LIG 1 4.758 -2.435 -0.269 0.00 0.00 -0.276 OA BRANCH 10 12 ATOM 12 C LIG 1 4.170 -4.419 -1.560 0.00 0.00 +0.098 C BRANCH 12 13 ATOM 13 C LIG 1 5.291 -5.251 -0.918 0.00 0.00 -0.008 C ATOM 14 C LIG 1 5.119 -5.414 0.593 0.00 0.00 +0.008 C ATOM 15 C LIG 1 6.684 -4.726 -1.266 0.00 0.00 +0.008 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 7 16 ATOM 16 C LIG 1 3.737 0.090 -2.025 0.00 0.00 +0.067 C BRANCH 16 20 ATOM 17 C LIG 1 3.607 3.925 -0.022 0.00 0.00 +0.120 A ATOM 18 C LIG 1 3.217 3.810 -1.359 0.00 0.00 +0.046 A ATOM 19 C LIG 1 3.269 2.579 -2.016 0.00 0.00 +0.007 A ATOM 20 C LIG 1 3.712 1.438 -1.338 0.00 0.00 -0.045 A ATOM 21 C LIG 1 4.120 1.559 -0.003 0.00 0.00 +0.007 A ATOM 22 C LIG 1 4.065 2.794 0.652 0.00 0.00 +0.046 A BRANCH 17 24 ATOM 23 C LIG 1 3.875 5.350 1.861 0.00 0.00 +0.277 C ATOM 24 O LIG 1 3.499 5.185 0.499 0.00 0.00 -0.495 OA ENDBRANCH 17 24 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 3 7 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C LIG 1 -1.526 0.292 -0.674 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -2.893 0.351 -0.855 0.00 0.00 -0.304 N ATOM 27 H LIG 1 -3.231 0.368 -1.813 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -1.013 -0.080 0.380 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -3.815 -0.214 0.131 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 -4.341 -1.524 -0.464 0.00 0.00 +0.223 C ATOM 31 O LIG 1 -4.540 -1.635 -1.680 0.00 0.00 -0.289 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.627 -2.627 0.545 0.00 0.00 +0.319 C ATOM 33 F LIG 1 -3.474 -3.067 1.125 0.00 0.00 -0.196 F ATOM 34 F LIG 1 -5.399 -2.151 1.572 0.00 0.00 -0.196 F BRANCH 32 35 ATOM 35 C LIG 1 -5.373 -3.812 -0.109 0.00 0.00 +0.162 C BRANCH 35 36 ATOM 36 N LIG 1 -5.733 -4.915 0.807 0.00 0.00 -0.325 NA ATOM 37 H LIG 1 -6.201 -4.534 1.633 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 -6.394 -5.541 0.348 0.00 0.00 +0.118 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -5.002 0.729 0.389 0.00 0.00 +0.033 C BRANCH 39 40 ATOM 40 C LIG 1 -4.762 1.901 1.365 0.00 0.00 -0.009 C ATOM 41 C LIG 1 -3.704 2.902 0.880 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.575 4.085 1.840 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -3.276 3.623 3.263 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -4.303 2.606 3.753 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -4.432 1.425 2.790 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 26 29 ENDBRANCH 1 25 TORSDOF 16