REMARK Name = BDB042952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.108 0.732 -2.017 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.532 1.280 -0.859 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.816 2.554 -0.507 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.596 3.240 -1.358 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.110 2.772 -2.509 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.857 1.489 -2.849 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.627 0.558 -0.064 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -1.309 0.385 -0.713 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.296 0.424 0.433 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.951 -0.483 0.326 0.00 0.00 +0.094 C ATOM 11 N LIG 1 1.746 0.627 0.930 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 0.746 1.575 0.363 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -1.124 0.352 1.716 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -2.406 1.064 1.296 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.085 0.753 0.301 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 3.873 2.012 0.804 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.038 2.064 2.327 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.303 3.344 0.306 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 3.879 -0.563 0.589 0.00 0.00 +0.023 C BRANCH 19 20 ATOM 20 C LIG 1 5.330 -0.648 0.050 0.00 0.00 +0.001 C ATOM 21 C LIG 1 5.385 -0.430 -1.466 0.00 0.00 +0.009 C BRANCH 20 22 ATOM 22 C LIG 1 5.924 -2.029 0.439 0.00 0.00 +0.087 C BRANCH 22 23 ATOM 23 N LIG 1 7.306 -2.265 -0.029 0.00 0.00 -0.303 NA ATOM 24 C LIG 1 7.621 -3.694 0.096 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 25 C LIG 1 8.281 -1.442 0.718 0.00 0.00 +0.112 C BRANCH 25 26 ATOM 26 C LIG 1 9.717 -1.497 0.158 0.00 0.00 +0.174 C BRANCH 26 27 ATOM 27 O LIG 1 10.591 -0.604 0.859 0.00 0.00 -0.382 OA ATOM 28 C LIG 1 10.532 0.729 0.368 0.00 0.00 +0.194 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -3.904 -0.565 -2.433 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -5.623 -1.695 -1.053 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.337 -1.575 -1.600 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -3.407 -2.601 -1.376 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -3.737 -3.699 -0.580 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -5.012 -3.792 -0.037 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -5.333 -4.854 0.712 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.964 -2.814 -0.280 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -7.112 0.191 -0.426 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -6.715 -0.763 -1.376 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -7.252 -0.915 -2.471 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -8.269 1.037 -0.798 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -8.315 2.406 -0.117 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -9.594 0.294 -0.591 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -7.366 -0.292 2.018 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -6.509 0.304 0.913 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15