REMARK Name = BDB008817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.546 -0.431 -0.755 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.286 -0.890 -0.378 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -1.173 -2.060 0.355 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.128 -2.369 0.614 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 0.844 -1.402 0.077 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -2.211 -2.800 0.766 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -3.388 -2.272 0.410 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.015 -0.441 -0.486 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -3.592 -1.147 -0.314 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.303 -1.333 0.150 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.092 -1.339 -1.005 0.00 0.00 +0.012 A ATOM 12 C LIG 1 4.484 -1.260 -0.907 0.00 0.00 +0.012 A ATOM 13 C LIG 1 5.106 -1.193 0.348 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.320 -1.213 1.505 0.00 0.00 +0.012 A ATOM 15 C LIG 1 2.927 -1.288 1.403 0.00 0.00 +0.012 A BRANCH 13 16 ATOM 16 C LIG 1 6.590 -1.100 0.399 0.00 0.00 +0.166 C ATOM 17 O LIG 1 7.242 -0.916 -0.623 0.00 0.00 -0.292 OA BRANCH 16 18 ATOM 18 C LIG 1 7.282 -1.202 1.713 0.00 0.00 +0.060 C ATOM 19 C LIG 1 7.385 -2.531 2.426 0.00 0.00 +0.012 C ATOM 20 C LIG 1 8.607 -1.927 1.804 0.00 0.00 +0.012 C ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -2.729 0.701 -1.535 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -2.108 0.677 -2.337 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -4.913 1.586 -0.728 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -4.071 1.165 -1.929 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -4.776 0.226 -2.915 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -6.003 0.806 -3.680 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -6.556 -0.632 -3.738 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -5.729 -0.923 -2.469 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -4.634 -2.999 0.844 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -5.788 -2.671 0.616 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -4.384 -4.122 1.556 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -5.272 -4.477 1.763 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 0.455 0.856 -0.983 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.713 1.837 0.136 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.350 2.379 0.873 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -0.107 3.278 1.915 0.00 0.00 +0.013 A ATOM 37 C LIG 1 1.202 3.658 2.240 0.00 0.00 +0.055 A ATOM 38 C LIG 1 2.264 3.123 1.496 0.00 0.00 +0.013 A ATOM 39 C LIG 1 2.022 2.224 0.454 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 1.482 4.626 3.362 0.00 0.00 +0.417 C ATOM 41 F LIG 1 2.317 4.104 4.303 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.365 5.024 4.034 0.00 0.00 -0.166 F ATOM 43 F LIG 1 2.080 5.769 2.925 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 11