REMARK Name = BDB010105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.569 -1.928 -0.049 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.719 -1.037 0.590 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.555 -1.562 0.541 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.416 -2.710 -0.220 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.433 -3.510 -0.573 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.612 -3.071 -0.120 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.841 -1.972 0.639 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.812 -1.187 1.002 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.883 -2.930 -0.564 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.153 -1.691 1.964 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.249 -1.654 0.767 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.866 -1.824 0.916 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.013 -1.761 -0.195 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.559 -1.552 -1.466 0.00 0.00 +0.011 A ATOM 15 C LIG 1 4.932 -1.366 -1.621 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.772 -1.406 -0.507 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.810 -3.905 -0.494 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -3.818 -4.926 -1.163 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -4.977 -3.420 -0.005 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -5.644 -4.057 -0.332 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.010 -0.073 1.819 0.00 0.00 -0.327 N ATOM 22 H LIG 1 -1.505 -0.227 2.688 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.399 0.311 2.090 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 -3.928 1.265 1.026 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -4.414 0.690 -0.334 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.515 1.770 -0.310 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -5.388 1.755 1.228 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 1.108 0.256 1.135 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 1.218 1.315 0.064 0.00 0.00 -0.028 A ATOM 30 C LIG 1 0.070 1.850 -0.538 0.00 0.00 +0.006 A ATOM 31 C LIG 1 0.175 2.823 -1.535 0.00 0.00 +0.013 A ATOM 32 C LIG 1 1.431 3.289 -1.947 0.00 0.00 +0.055 A ATOM 33 C LIG 1 2.580 2.752 -1.349 0.00 0.00 +0.013 A ATOM 34 C LIG 1 2.474 1.780 -0.351 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 1.548 4.321 -3.041 0.00 0.00 +0.417 C ATOM 36 F LIG 1 1.671 3.759 -4.275 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.631 5.135 -2.892 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.470 5.151 -3.113 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9