REMARK Name = BDB037571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.556 -2.037 0.055 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.230 -0.807 0.123 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.637 0.412 -0.155 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.602 1.413 0.125 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.750 0.835 0.510 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.781 0.529 -0.613 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.549 -0.633 0.064 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.542 -0.502 0.414 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.838 -1.987 -0.179 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.503 -2.987 -0.477 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.687 -1.361 0.693 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -4.997 -0.853 0.074 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -6.120 -1.855 0.324 0.00 0.00 +0.162 C ATOM 14 O LIG 1 -5.868 -2.691 1.458 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -5.298 -1.970 2.544 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -3.865 -1.581 2.202 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 7 17 ATOM 17 N LIG 1 2.952 -0.755 -0.337 0.00 0.00 -0.299 N ATOM 18 H LIG 1 3.230 -1.674 -0.666 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 3.900 0.134 0.109 0.00 0.00 +0.245 C ATOM 20 O LIG 1 3.622 1.110 0.796 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 5.316 -0.157 -0.252 0.00 0.00 +0.037 A ATOM 22 C LIG 1 6.331 0.396 0.543 0.00 0.00 +0.025 A ATOM 23 C LIG 1 7.684 0.162 0.246 0.00 0.00 +0.056 A ATOM 24 C LIG 1 8.005 -0.642 -0.858 0.00 0.00 +0.012 A ATOM 25 C LIG 1 6.999 -1.181 -1.661 0.00 0.00 +0.001 A ATOM 26 C LIG 1 5.657 -0.936 -1.364 0.00 0.00 +0.013 A BRANCH 23 27 ATOM 27 C LIG 1 8.767 0.737 1.126 0.00 0.00 +0.417 C ATOM 28 F LIG 1 8.993 -0.028 2.230 0.00 0.00 -0.166 F ATOM 29 F LIG 1 8.475 1.984 1.587 0.00 0.00 -0.166 F ATOM 30 F LIG 1 9.969 0.846 0.495 0.00 0.00 -0.166 F ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 7 17 BRANCH 4 31 ATOM 31 C LIG 1 -1.447 2.878 -0.021 0.00 0.00 +0.269 C ATOM 32 N LIG 1 -2.319 3.742 0.649 0.00 0.00 -0.270 N ATOM 33 O LIG 1 -0.566 3.341 -0.747 0.00 0.00 -0.268 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.197 3.352 1.759 0.00 0.00 +0.228 C BRANCH 34 35 ATOM 35 C LIG 1 -4.594 3.146 1.334 0.00 0.00 +0.082 C ATOM 36 N LIG 1 -5.704 3.026 1.012 0.00 0.00 -0.195 NA ENDBRANCH 34 35 ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 C LIG 1 -2.236 5.169 0.331 0.00 0.00 +0.228 C BRANCH 37 38 ATOM 38 C LIG 1 -1.375 5.905 1.275 0.00 0.00 +0.082 C ATOM 39 N LIG 1 -0.739 6.478 2.059 0.00 0.00 -0.195 NA ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 4 31 BRANCH 6 40 ATOM 40 C LIG 1 1.022 0.556 -2.117 0.00 0.00 -0.001 C ATOM 41 C LIG 1 0.344 -0.385 -3.087 0.00 0.00 +0.004 C ATOM 42 C LIG 1 0.011 1.081 -3.112 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 -1.668 -3.766 -1.318 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -1.156 -3.366 0.057 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 11